Date: 25/02/2021 22:04:59 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D2h_CASPT2 Task server running : tcp://172.28.0.240:41279 * mo_num 80 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000900 s ] [ CPU TIME: 1.497899 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.002344 s ] [ CPU TIME: 1.583548 s ] <<<<< .. * N_int 2 MO map initialized: 5250420 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.010563 s ] [ CPU TIME: 2.075532 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.012030 s ] [ CPU TIME: 2.163994 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.018823 s ] [ CPU TIME: 2.567663 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.033644 s ] [ CPU TIME: 3.529197 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.037337 s ] [ CPU TIME: 3.755927 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.040453 s ] [ CPU TIME: 3.947897 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.054074 s ] [ CPU TIME: 4.866920 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.055139 s ] [ CPU TIME: 4.939612 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.021374 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.160526 s ] [ CPU TIME: 10.580419 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.021530 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.163474 s ] [ CPU TIME: 10.774218 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.021549 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.189320 s ] [ CPU TIME: 12.492063 s ] <<<<< .. .. >>>>> [ RES MEM : 0.021553 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.191833 s ] [ CPU TIME: 12.659364 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 -0.676938 -0.782757 C 6.000000 0.000000 -0.676938 0.782757 C 6.000000 0.000000 0.676938 0.782757 C 6.000000 0.000000 0.676938 -0.782757 H 1.000000 0.000000 -1.437981 -1.544163 H 1.000000 0.000000 -1.437981 1.544163 H 1.000000 0.000000 1.437981 1.544163 H 1.000000 0.000000 1.437981 -1.544163 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 36.5085754394531 MB Number of AO integrals : 3172943 cpu time : 84.8829150000000 s wall time : 1.54664492607117 s ( x 54.8819664870476 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.072659 GB ] [ VIRT MEM : 5.168633 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.638912 s ] [ CPU TIME: 91.994087 s ] <<<<< .. Buffers : 17.57608 MB / core 44.04762 % in 2.98600792884827 s 57.3316879272461 MB Molecular integrals provided: Size of MO map 57.1603698730469 MB Number of MO integrals: 2939230 cpu time : 244.773572000000 s wall time : 3.55190300941467 s ( x 68.9133603454833 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.710598 GB ] [ VIRT MEM : 5.888298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.163443 s ] [ CPU TIME: 335.282828 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.710598 GB ] [ VIRT MEM : 5.888298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.164677 s ] [ CPU TIME: 335.367626 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 Read psi_coef 1 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.711388 GB ] [ VIRT MEM : 5.888298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.213906 s ] [ CPU TIME: 338.804809 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.711388 GB ] [ VIRT MEM : 5.888298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.214509 s ] [ CPU TIME: 338.847483 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.714409 GB ] [ VIRT MEM : 5.891285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.245007 s ] [ CPU TIME: 340.972288 s ] <<<<< .. .. >>>>> [ RES MEM : 0.714481 GB ] [ VIRT MEM : 5.891285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.300355 s ] [ CPU TIME: 344.795484 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 0.714481 GB ] [ VIRT MEM : 5.891285 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.300968 s ] [ CPU TIME: 344.838357 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 0.714481 GB ] [ VIRT MEM : 5.894272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.301882 s ] [ CPU TIME: 344.901986 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 0.727043 GB ] [ VIRT MEM : 5.917732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.304327 s ] [ CPU TIME: 345.067445 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 0.727043 GB ] [ VIRT MEM : 5.917732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.304870 s ] [ CPU TIME: 345.105202 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.727043 GB ] [ VIRT MEM : 5.917732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.314024 s ] [ CPU TIME: 345.735805 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.727043 GB ] [ VIRT MEM : 5.917732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.314590 s ] [ CPU TIME: 345.775682 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.117493 GB ] [ VIRT MEM : 7.796558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.560202 s ] [ CPU TIME: 363.316381 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.117493 GB ] [ VIRT MEM : 7.796558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.575627 s ] [ CPU TIME: 364.409885 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.120411 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.596770 s ] [ CPU TIME: 365.196177 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.120411 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.597399 s ] [ CPU TIME: 365.241296 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.120411 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.600688 s ] [ CPU TIME: 365.471921 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.120411 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.611885 s ] [ CPU TIME: 366.255174 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.616953 s ] [ CPU TIME: 366.612152 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.617557 s ] [ CPU TIME: 366.655054 s ] <<<<< .. .. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.618180 s ] [ CPU TIME: 366.698644 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.619298 s ] [ CPU TIME: 366.777130 s ] <<<<< .. .. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.619570 s ] [ CPU TIME: 366.796666 s ] <<<<< .. * Nuclear repulsion energy 98.52346980695194 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.620280 s ] [ CPU TIME: 366.846358 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.125702 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.628483 s ] [ CPU TIME: 367.424642 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.125702 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.629121 s ] [ CPU TIME: 367.469808 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 1 .. >>>>> [ RES MEM : 1.125702 GB ] [ VIRT MEM : 7.866688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.629823 s ] [ CPU TIME: 367.518627 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.125702 GB ] [ VIRT MEM : 7.866688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.630724 s ] [ CPU TIME: 367.581221 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.125946 GB ] [ VIRT MEM : 7.866688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.633083 s ] [ CPU TIME: 367.746874 s ] <<<<< .. .. >>>>> [ RES MEM : 1.126141 GB ] [ VIRT MEM : 7.866688 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.633868 s ] [ CPU TIME: 367.793511 s ] <<<<< .. * Energy of state 1 -153.6420332793560 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.126255 GB ] [ VIRT MEM : 7.869938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.900641 s ] [ CPU TIME: 386.479528 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.126255 GB ] [ VIRT MEM : 7.869938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.901342 s ] [ CPU TIME: 386.530007 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.126255 GB ] [ VIRT MEM : 7.869938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.902106 s ] [ CPU TIME: 386.584725 s ] <<<<< .. .. >>>>> [ RES MEM : 1.126255 GB ] [ VIRT MEM : 7.869938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.902398 s ] [ CPU TIME: 386.606133 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 1.126255 GB ] [ VIRT MEM : 7.869938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.902686 s ] [ CPU TIME: 386.625772 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6420332793560 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of virtual MOs 0 * Number of active MOs 76 Active MOs: 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 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.129898 GB ] [ VIRT MEM : 7.880661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.937929 s ] [ CPU TIME: 388.423383 s ] <<<<< .. n_d = 4 .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.130421 GB ] [ VIRT MEM : 7.880661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.207776 s ] [ CPU TIME: 400.836309 s ] <<<<< .. .. >>>>> [ RES MEM : 1.130421 GB ] [ VIRT MEM : 7.880661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.213688 s ] [ CPU TIME: 401.252680 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 10 * Number of unique beta determinants 6 * Number of unique alpha determinants 6 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.130455 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.336611 s ] [ CPU TIME: 409.828497 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.5864241242351311E-02 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.64203328 # PT2 -0.73124315 0.00000000 # rPT2 -0.49771781 0.00000000 # # E+PT2 -154.37327642 0.00000000 # E+rPT2 -154.13975109 0.00000000 # ============ ============================= N_det = 10 N_states = 1 N_sop = 5 * State 1 < S^2 > = 0.000000000000000E+000 E = -153.642033279356 Variance = 1.60250170737114 PT norm = 0.684976082238328 PT2 = -0.731243145344911 rPT2 = -0.497717813095852 E+PT2 = -154.373276424701 +/- 0.000000000000000E+000 E+rPT2 = -154.139751092452 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.130455 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.337889 s ] [ CPU TIME: 409.918797 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 = 98.5234698069519 Ven = -555.092292833339 Vee = 149.254127639715 Vecp = 0.000000000000000E+000 T = 153.672662107316 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.131313 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.408927 s ] [ CPU TIME: 414.906265 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.131496 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.412427 s ] [ CPU TIME: 415.148075 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.131496 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.434101 s ] [ CPU TIME: 416.673990 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.131733 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.505038 s ] [ CPU TIME: 421.594449 s ] <<<<< .. * Energy of state 1 -153.7041696637815 * S^2 of state 1 0.1383077301053494E-18 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 6 * Number of unique alpha determinants 6 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.131908 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.952335 s ] [ CPU TIME: 450.851165 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.131908 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.952615 s ] [ CPU TIME: 450.871858 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7041696637815 .. >>>>> [ RES MEM : 1.135429 GB ] [ VIRT MEM : 7.883656 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.959143 s ] [ CPU TIME: 451.333518 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.135429 GB ] [ VIRT MEM : 7.883656 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.959423 s ] [ CPU TIME: 451.354042 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 10 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3578367456793785E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 9 -154.2944246160 0.00 1.4956903032 0.2688351531 0.1899 ========== ================= =========== =============== =============== ================= n_d = 10 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.138462 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.169536 s ] [ CPU TIME: 465.520983 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.138462 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.169839 s ] [ CPU TIME: 465.543099 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1129507736207779 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.70416966 # PT2 -0.59025495 0.00000000 # rPT2 -0.46519436 0.00000000 # # E+PT2 -154.29442462 0.00000000 # E+rPT2 -154.16936402 0.00000000 # ============ ============================= N_det = 10 N_states = 1 N_sop = 5 * State 1 < S^2 > = 1.383077301053494E-019 E = -153.704169663782 Variance = 1.49569030323507 PT norm = 0.518493156255022 PT2 = -0.590254952244340 rPT2 = -0.465194356264491 E+PT2 = -154.294424616026 +/- 0.000000000000000E+000 E+rPT2 = -154.169364020046 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.227865330955 Vee = 149.218406256655 Vecp = 0.000000000000000E+000 T = 153.781819603566 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4977 -154.59292806 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.138485 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.249686 s ] [ CPU TIME: 471.136218 s ] <<<<< .. * Energy of state 1 -153.7312769022087 * S^2 of state 1 0.1614372589346820E-17 * Saved determinants 21 -------------------------------------------------------------------------------- * Number of unique beta determinants 11 * Number of unique alpha determinants 11 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.138664 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.380016 s ] [ CPU TIME: 480.305939 s ] <<<<< .. * Number of generators 21 .. >>>>> [ RES MEM : 1.138664 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.380305 s ] [ CPU TIME: 480.327180 s ] <<<<< .. * Number of selectors 21 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7312769022087 .. >>>>> [ RES MEM : 1.138664 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.384743 s ] [ CPU TIME: 480.640987 s ] <<<<< .. * Number of generators 21 .. >>>>> [ RES MEM : 1.138664 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.385028 s ] [ CPU TIME: 480.661759 s ] <<<<< .. * Number of selectors 21 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 21 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3697502128779888E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 20 -154.2714756503 0.00 1.4324758375 0.2322607134 0.2018 ========== ================= =========== =============== =============== ================= n_d = 21 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.138935 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.603497 s ] [ CPU TIME: 494.891223 s ] <<<<< .. * Number of generators 21 .. >>>>> [ RES MEM : 1.138935 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.603797 s ] [ CPU TIME: 494.913385 s ] <<<<< .. * Number of selectors 21 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1645478528725247 Summary at N_det = 21 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.73127690 # PT2 -0.54019875 0.00000000 # rPT2 -0.43838024 0.00000000 # # E+PT2 -154.27147565 0.00000000 # E+rPT2 -154.16965714 0.00000000 # ============ ============================= N_det = 21 N_states = 1 N_sop = 11 * State 1 < S^2 > = 1.614372589346820E-018 E = -153.731276902209 Variance = 1.43247583752445 PT norm = 0.481934345530357 PT2 = -0.540198748110608 rPT2 = -0.438380240671097 E+PT2 = -154.271475650319 +/- 0.000000000000000E+000 E+rPT2 = -154.169657142880 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.276595445074 Vee = 149.186563951831 Vecp = 0.000000000000000E+000 T = 153.835284784083 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4652 -154.17444937 -0.4977 -154.40166259 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.140862 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.657710 s ] [ CPU TIME: 498.691701 s ] <<<<< .. * Energy of state 1 -153.7472445830892 * S^2 of state 1 0.4966616913023759E-17 * Saved determinants 48 -------------------------------------------------------------------------------- * Number of unique beta determinants 25 * Number of unique alpha determinants 25 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.141022 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.839809 s ] [ CPU TIME: 511.456906 s ] <<<<< .. * Number of generators 48 .. >>>>> [ RES MEM : 1.141022 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.840097 s ] [ CPU TIME: 511.478067 s ] <<<<< .. * Number of selectors 48 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7472445830892 .. >>>>> [ RES MEM : 1.141022 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.844016 s ] [ CPU TIME: 511.754988 s ] <<<<< .. * Number of generators 48 .. >>>>> [ RES MEM : 1.141022 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.844297 s ] [ CPU TIME: 511.775585 s ] <<<<< .. * Number of selectors 48 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 48 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3989923596382141E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 47 -154.2624950551 0.00 1.4016298496 0.2126624072 0.2969 ========== ================= =========== =============== =============== ================= n_d = 48 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.141632 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.158580 s ] [ CPU TIME: 531.367296 s ] <<<<< .. * Number of generators 48 .. >>>>> [ RES MEM : 1.141632 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.158932 s ] [ CPU TIME: 531.391054 s ] <<<<< .. * Number of selectors 48 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1940616255687450 Summary at N_det = 48 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.74724458 # PT2 -0.51525047 0.00000000 # rPT2 -0.42489193 0.00000000 # # E+PT2 -154.26249506 0.00000000 # E+rPT2 -154.17213651 0.00000000 # ============ ============================= N_det = 48 N_states = 1 N_sop = 18 * State 1 < S^2 > = 4.966616913023759E-018 E = -153.747244583089 Variance = 1.40162984955490 PT norm = 0.461153344521676 PT2 = -0.515250472006859 rPT2 = -0.424891931145168 E+PT2 = -154.262495055096 +/- 0.000000000000000E+000 E+rPT2 = -154.172136514234 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.273120153932 Vee = 149.160515128577 Vecp = 0.000000000000000E+000 T = 153.841890635313 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4384 -154.25023858 -0.4652 -154.19722310 -0.4977 -154.35587605 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.143326 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.263294 s ] [ CPU TIME: 538.682504 s ] <<<<< .. * Energy of state 1 -153.7689822028355 * S^2 of state 1 0.4143381607209700E-17 * Saved determinants 101 -------------------------------------------------------------------------------- * Number of unique beta determinants 48 * Number of unique alpha determinants 48 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.143444 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.400462 s ] [ CPU TIME: 548.240459 s ] <<<<< .. * Number of generators 101 .. >>>>> [ RES MEM : 1.143444 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.400761 s ] [ CPU TIME: 548.262118 s ] <<<<< .. * Number of selectors 101 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7689822028355 .. >>>>> [ RES MEM : 1.143444 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.404428 s ] [ CPU TIME: 548.525111 s ] <<<<< .. * Number of generators 101 .. >>>>> [ RES MEM : 1.143444 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.404724 s ] [ CPU TIME: 548.546519 s ] <<<<< .. * Number of selectors 101 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 101 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4563936106860638E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 97 -154.2495591062 0.00 1.3537661549 0.1889084085 0.4523 ========== ================= =========== =============== =============== ================= n_d = 101 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.145611 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.884171 s ] [ CPU TIME: 580.709907 s ] <<<<< .. * Number of generators 101 .. >>>>> [ RES MEM : 1.145611 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.884417 s ] [ CPU TIME: 580.729587 s ] <<<<< .. * Number of selectors 101 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2348204157886369 Summary at N_det = 101 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.76898220 # PT2 -0.48057690 0.00000000 # rPT2 -0.40421693 0.00000000 # # E+PT2 -154.24955911 0.00000000 # E+rPT2 -154.17319913 0.00000000 # ============ ============================= N_det = 101 N_states = 1 N_sop = 31 * State 1 < S^2 > = 4.143381607209700E-018 E = -153.768982202836 Variance = 1.35376615486561 PT norm = 0.434635949411359 PT2 = -0.480576903369875 rPT2 = -0.404216926994256 E+PT2 = -154.249559106205 +/- 0.000000000000000E+000 E+rPT2 = -154.173199129830 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.264336852989 Vee = 149.121936798530 Vecp = 0.000000000000000E+000 T = 153.849948044671 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4249 -154.19397432 -0.4384 -154.21362040 -0.4652 -154.20037260 -0.4977 -154.31237756 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.163658 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.111279 s ] [ CPU TIME: 596.734477 s ] <<<<< .. * Energy of state 1 -153.7957368348054 * S^2 of state 1 -0.2486397635594563E-17 * Saved determinants 206 -------------------------------------------------------------------------------- * Number of unique beta determinants 94 * Number of unique alpha determinants 94 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.163731 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.245515 s ] [ CPU TIME: 606.064442 s ] <<<<< .. * Number of generators 206 .. >>>>> [ RES MEM : 1.163731 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.245868 s ] [ CPU TIME: 606.089578 s ] <<<<< .. * Number of selectors 206 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7957368348054 .. >>>>> [ RES MEM : 1.163731 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.250009 s ] [ CPU TIME: 606.378441 s ] <<<<< .. * Number of generators 206 .. >>>>> [ RES MEM : 1.163731 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.250290 s ] [ CPU TIME: 606.398767 s ] <<<<< .. * Number of selectors 206 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 206 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5701130703091622E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 200 -154.2376712955 0.00 1.2912432659 0.1662533604 0.6986 ========== ================= =========== =============== =============== ================= n_d = 206 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.164658 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.967861 s ] [ CPU TIME: 655.191676 s ] <<<<< .. * Number of generators 206 .. >>>>> [ RES MEM : 1.164658 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.968146 s ] [ CPU TIME: 655.212964 s ] <<<<< .. * Number of selectors 206 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2846730022233635 Summary at N_det = 206 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.79573683 # PT2 -0.44193446 0.00000000 # rPT2 -0.37893521 0.00000000 # # E+PT2 -154.23767130 0.00000000 # E+rPT2 -154.17467204 0.00000000 # ============ ============================= N_det = 206 N_states = 1 N_sop = 61 * State 1 < S^2 > = -2.486397635594563E-018 E = -153.795736834805 Variance = 1.29124326585252 PT norm = 0.407741781582462 PT2 = -0.441934460676300 rPT2 = -0.378935208818195 E+PT2 = -154.237671295482 +/- 0.000000000000000E+000 E+rPT2 = -154.174672043624 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.250319077542 Vee = 149.071735258283 Vecp = 0.000000000000000E+000 T = 153.859377177502 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4042 -154.19674882 -0.4249 -154.19559824 -0.4384 -154.20449599 -0.4652 -154.20000059 -0.4977 -154.27708218 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.263882 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.151583 s ] [ CPU TIME: 668.234673 s ] <<<<< .. * Energy of state 1 -153.8318213930620 * S^2 of state 1 -0.2004939529192354E-17 * Saved determinants 416 -------------------------------------------------------------------------------- * Number of unique beta determinants 164 * Number of unique alpha determinants 164 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.263882 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.237350 s ] [ CPU TIME: 674.108976 s ] <<<<< .. * Number of generators 416 .. >>>>> [ RES MEM : 1.263882 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.237630 s ] [ CPU TIME: 674.130017 s ] <<<<< .. * Number of selectors 416 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8318213930620 .. >>>>> [ RES MEM : 1.263882 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.241974 s ] [ CPU TIME: 674.441102 s ] <<<<< .. * Number of generators 416 .. >>>>> [ RES MEM : 1.263882 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.242248 s ] [ CPU TIME: 674.461406 s ] <<<<< .. * Number of selectors 416 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 416 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7975519895553588E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 301 -154.2159355887 0.357E-02 1.1786875047 0.1374035872 1.0150 409 -154.2246722846 0.00 1.2007758065 0.1409075500 1.2290 ========== ================= =========== =============== =============== ================= n_d = 416 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.265747 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.489807 s ] [ CPU TIME: 759.265645 s ] <<<<< .. * Number of generators 416 .. >>>>> [ RES MEM : 1.265747 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.490094 s ] [ CPU TIME: 759.286957 s ] <<<<< .. * Number of selectors 416 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3518071326900159 Summary at N_det = 416 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.83182139 # PT2 -0.39285089 0.00000000 # rPT2 -0.34433192 0.00000000 # # E+PT2 -154.22467228 0.00000000 # E+rPT2 -154.17615332 0.00000000 # ============ ============================= N_det = 416 N_states = 1 N_sop = 104 * State 1 < S^2 > = -2.004939529192354E-018 E = -153.831821393062 Variance = 1.20077580650743 PT norm = 0.375376544234472 PT2 = -0.392850891509883 rPT2 = -0.344331923759440 E+PT2 = -154.224672284572 +/- 0.000000000000000E+000 E+rPT2 = -154.176153316821 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.244330080053 Vee = 149.011759600026 Vecp = 0.000000000000000E+000 T = 153.877279280013 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3789 -154.19089324 -0.4042 -154.19306896 -0.4249 -154.19357616 -0.4384 -154.19846851 -0.4652 -154.19742075 -0.4977 -154.24799365 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.671265 GB ] [ VIRT MEM : 8.691902 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.972880 s ] [ CPU TIME: 793.602675 s ] <<<<< .. * Energy of state 1 -153.8780227449963 * S^2 of state 1 0.1664672204131466E-17 * Saved determinants 834 -------------------------------------------------------------------------------- * Number of unique beta determinants 267 * Number of unique alpha determinants 267 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.671329 GB ] [ VIRT MEM : 8.691902 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.108071 s ] [ CPU TIME: 802.702629 s ] <<<<< .. * Number of generators 834 .. >>>>> [ RES MEM : 1.671329 GB ] [ VIRT MEM : 8.691902 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.108351 s ] [ CPU TIME: 802.723737 s ] <<<<< .. * Number of selectors 834 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8780227449963 .. >>>>> [ RES MEM : 1.671329 GB ] [ VIRT MEM : 8.691902 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.112595 s ] [ CPU TIME: 803.027585 s ] <<<<< .. * Number of generators 834 .. >>>>> [ RES MEM : 1.671329 GB ] [ VIRT MEM : 8.691902 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.112863 s ] [ CPU TIME: 803.046918 s ] <<<<< .. * Number of selectors 834 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 834 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1250263743102551E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 79 -154.1992799387 0.103E-01 1.0497753544 0.1081864480 1.0001 736 -154.2125194075 0.394E-02 1.0895153766 0.1121290853 2.0034 820 -154.2133396194 0.00 1.0872190551 0.1129059894 2.1665 ========== ================= =========== =============== =============== ================= n_d = 834 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.311382 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.296897 s ] [ CPU TIME: 951.960113 s ] <<<<< .. * Number of generators 834 .. >>>>> [ RES MEM : 1.311382 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.297178 s ] [ CPU TIME: 951.981390 s ] <<<<< .. * Number of selectors 834 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4361784367106866 Summary at N_det = 834 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.87802274 # PT2 -0.33531687 0.00000000 # rPT2 -0.30129847 0.00000000 # # E+PT2 -154.21333962 0.00000000 # E+rPT2 -154.17932122 0.00000000 # ============ ============================= N_det = 834 N_states = 1 N_sop = 205 * State 1 < S^2 > = 1.664672204131466E-018 E = -153.878022744996 Variance = 1.08721905512809 PT norm = 0.336014864910676 PT2 = -0.335316874361080 rPT2 = -0.301298472236208 E+PT2 = -154.213339619357 +/- 0.000000000000000E+000 E+rPT2 = -154.179321217232 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.243076536138 Vee = 148.940318831629 Vecp = 0.000000000000000E+000 T = 153.901265152561 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3443 -154.20150125 -0.3789 -154.19735454 -0.4042 -154.19665668 -0.4249 -154.19619356 -0.4384 -154.19847347 -0.4652 -154.19787003 -0.4977 -154.22950527 =========== =================== * Number of unique alpha determinants 463 * Number of unique beta determinants 463 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.311775 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.425456 s ] [ CPU TIME: 960.985359 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.311775 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.426237 s ] [ CPU TIME: 961.040876 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.311775 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.426818 s ] [ CPU TIME: 961.082005 s ] <<<<< .. .. >>>>> [ RES MEM : 1.311775 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.427094 s ] [ CPU TIME: 961.101875 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1669 * Number of threads for diagonalization 72 * Memory(Gb) 0.3705784678459167E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.8780424892 0.000014 0.221E-01 2 -153.9263988066 0.000010 0.222E-02 3 -153.9274191690 0.000003 0.171E-03 4 -153.9275702264 0.000001 0.435E-05 5 -153.9275763469 0.000000 0.232E-06 6 -153.9275766571 0.000000 0.865E-08 7 -153.9275766714 0.000000 0.266E-09 8 -153.9275766719 0.000000 0.716E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.313484 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.461433 s ] [ CPU TIME: 963.557994 s ] <<<<< .. .. >>>>> [ RES MEM : 1.313484 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.461752 s ] [ CPU TIME: 963.581055 s ] <<<<< .. * Energy of state 1 -153.9275766718908 * S^2 of state 1 0.1483806227815959E-10 * Saved determinants 1669 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.313488 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.685688 s ] [ CPU TIME: 978.356777 s ] <<<<< .. * Number of generators 1668 .. >>>>> [ RES MEM : 1.313488 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.685979 s ] [ CPU TIME: 978.378804 s ] <<<<< .. * Number of selectors 1668 * Number of comb teeth 64 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.9275766718908 .. >>>>> [ RES MEM : 1.313725 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.695891 s ] [ CPU TIME: 979.077826 s ] <<<<< .. * Number of generators 1668 .. >>>>> [ RES MEM : 1.313725 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.696170 s ] [ CPU TIME: 979.098266 s ] <<<<< .. * Number of selectors 1668 * Number of comb teeth 64 * pt2_n_tasks_max 1 * Number of tasks 1668 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2154789254069328E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2050288560 0.302E-03 0.9646251920 0.0863826851 1.5899 ========== ================= =========== =============== =============== ================= n_d = 1669 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.304424 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.505801 s ] [ CPU TIME: 1103.520016 s ] <<<<< .. * Number of generators 1668 .. >>>>> [ RES MEM : 1.304424 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.506166 s ] [ CPU TIME: 1103.547276 s ] <<<<< .. * Number of selectors 1668 * Number of comb teeth 64 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5252241477049384 Summary at N_det = 1669 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.92757667 # PT2 -0.27757612 0.00010748 # rPT2 -0.25549366 0.00009893 # # E+PT2 -154.20515279 0.00010748 # E+rPT2 -154.18307033 0.00009893 # ============ ============================= N_det = 1669 N_states = 1 N_sop = 386 * State 1 < S^2 > = 1.483806227815959E-011 E = -153.927576671891 Variance = 0.964891298721565 PT norm = 0.293990742946494 PT2 = -0.277576120797448 rPT2 = -0.255493661352559 E+PT2 = -154.205152792688 +/- 1.074757785332229E-004 E+rPT2 = -154.183070333243 +/- 9.892558511619010E-005 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.256500518067 Vee = 148.876628949336 Vecp = 0.000000000000000E+000 T = 153.928825089888 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3013 -154.20398245 -0.3443 -154.20291521 -0.3789 -154.20042644 -0.4042 -154.19942980 -0.4249 -154.19873799 -0.4384 -154.19981046 -0.4652 -154.19926692 =========== =================== * Number of unique alpha determinants 829 * Number of unique beta determinants 829 .. >>>>> [ RES MEM : 1.305237 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.641173 s ] [ CPU TIME: 1113.079218 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 3343 * Number of threads for diagonalization 72 * Memory(Gb) 0.7007069885730743E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.9276254049 0.000030 0.203E-01 2 -153.9785580080 0.000006 0.163E-02 3 -153.9794084408 0.000002 0.119E-03 4 -153.9795321892 0.000001 0.430E-05 5 -153.9795391776 0.000000 0.254E-06 6 -153.9795395749 0.000000 0.116E-07 7 -153.9795395944 0.000000 0.407E-09 8 -153.9795395951 0.000000 0.153E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.309261 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.692804 s ] [ CPU TIME: 1116.735427 s ] <<<<< .. .. >>>>> [ RES MEM : 1.309261 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.693126 s ] [ CPU TIME: 1116.758157 s ] <<<<< .. * Energy of state 1 -153.9795395951450 * S^2 of state 1 0.3035030722590449E-10 * Saved determinants 3343 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.309322 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.890727 s ] [ CPU TIME: 1128.490702 s ] <<<<< .. * Number of generators 3341 .. >>>>> [ RES MEM : 1.309322 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.891024 s ] [ CPU TIME: 1128.512499 s ] <<<<< .. * Number of selectors 3341 * Number of comb teeth 79 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.9795395951450 .. >>>>> [ RES MEM : 1.309322 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.899373 s ] [ CPU TIME: 1129.094919 s ] <<<<< .. * Number of generators 3341 .. >>>>> [ RES MEM : 1.309322 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.899679 s ] [ CPU TIME: 1129.115775 s ] <<<<< .. * Number of selectors 3341 * Number of comb teeth 79 * pt2_n_tasks_max 1 * Number of tasks 3341 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3967844348400831E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1998484077 0.690E-03 0.8284166740 0.0630902112 2.8557 32 -154.1996882323 0.682E-04 0.8275835372 0.0630577451 3.8717 ========== ================= =========== =============== =============== ================= n_d = 3343 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.330780 GB ] [ VIRT MEM : 8.352070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.023310 s ] [ CPU TIME: 1413.127986 s ] <<<<< .. * Number of generators 3341 .. >>>>> [ RES MEM : 1.330780 GB ] [ VIRT MEM : 8.352070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.023607 s ] [ CPU TIME: 1413.149931 s ] <<<<< .. * Number of selectors 3341 * Number of comb teeth 79 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6176765266020389 Summary at N_det = 3343 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.97953960 # PT2 -0.22017260 0.00005322 # rPT2 -0.20711033 0.00005006 # # E+PT2 -154.19971219 0.00005322 # E+rPT2 -154.18664993 0.00005006 # ============ ============================= N_det = 3343 N_states = 1 N_sop = 734 * State 1 < S^2 > = 3.035030722590449E-011 E = -153.979539595145 Variance = 0.827574308237157 PT norm = 0.251135641680170 PT2 = -0.220172597152931 rPT2 = -0.207110332690220 E+PT2 = -154.199712192298 +/- 5.321681657078466E-005 E+rPT2 = -154.186649927835 +/- 5.005960199958026E-005 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.266760697655 Vee = 148.806297229291 Vecp = 0.000000000000000E+000 T = 153.957454066267 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2555 -154.20197279 -0.3013 -154.20281759 -0.3443 -154.20264074 -0.3789 -154.20130840 -0.4042 -154.20057767 -0.4249 -154.20001214 -0.4384 -154.20057481 =========== =================== * Number of unique alpha determinants 1443 * Number of unique beta determinants 1443 .. >>>>> [ RES MEM : 1.331715 GB ] [ VIRT MEM : 8.352070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.128208 s ] [ CPU TIME: 1420.546103 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 6690 * Number of threads for diagonalization 72 * Memory(Gb) 0.1325972378253937E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.9795616283 0.000013 0.178E-01 2 -154.0311184836 0.000004 0.109E-02 3 -154.0319841267 0.000001 0.149E-03 4 -154.0321135001 0.000000 0.429E-05 5 -154.0321207826 0.000000 0.318E-06 6 -154.0321212664 0.000000 0.196E-07 7 -154.0321213000 0.000000 0.101E-08 8 -154.0321213017 0.000000 0.333E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.340759 GB ] [ VIRT MEM : 8.352070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.220245 s ] [ CPU TIME: 1427.137279 s ] <<<<< .. .. >>>>> [ RES MEM : 1.338047 GB ] [ VIRT MEM : 8.344257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.220987 s ] [ CPU TIME: 1427.191256 s ] <<<<< .. * Energy of state 1 -154.0321213017483 * S^2 of state 1 0.1916351143681075E-10 * Saved determinants 6690 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.338448 GB ] [ VIRT MEM : 8.344257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.613367 s ] [ CPU TIME: 1450.559252 s ] <<<<< .. * Number of generators 6681 .. >>>>> [ RES MEM : 1.338448 GB ] [ VIRT MEM : 8.344257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.613695 s ] [ CPU TIME: 1450.582001 s ] <<<<< .. * Number of selectors 6681 * Number of comb teeth 90 * pt2_n_tasks_max 1 * PT2 Energy denominator -154.0321213017483 .. >>>>> [ RES MEM : 1.338448 GB ] [ VIRT MEM : 8.344257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.622523 s ] [ CPU TIME: 1451.198834 s ] <<<<< .. * Number of generators 6681 .. >>>>> [ RES MEM : 1.338448 GB ] [ VIRT MEM : 8.344257 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.622832 s ] [ CPU TIME: 1451.220815 s ] <<<<< .. * Number of selectors 6681 * Number of comb teeth 90 * pt2_n_tasks_max 1 * Number of tasks 6681 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7592801328748465E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1987306095 0.668E-03 0.6812687743 0.0438293379 5.4567 43 -154.1982353353 0.612E-04 0.6770184071 0.0437986200 6.4948 ========== ================= =========== =============== =============== ================= n_d = 6690 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.345444 GB ] [ VIRT MEM : 8.342041 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.364016 s ] [ CPU TIME: 1916.672736 s ] <<<<< .. * Number of generators 6681 .. >>>>> [ RES MEM : 1.345444 GB ] [ VIRT MEM : 8.342041 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.364322 s ] [ CPU TIME: 1916.695782 s ] <<<<< .. * Number of selectors 6681 * Number of comb teeth 90 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7086908965877994 Summary at N_det = 6690 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.03212130 # PT2 -0.16612429 0.00006090 # rPT2 -0.15915386 0.00005835 # # E+PT2 -154.19824560 0.00006090 # E+rPT2 -154.19127517 0.00005835 # ============ ============================= N_det = 6690 N_states = 1 N_sop = 1445 * State 1 < S^2 > = 1.916351143681075E-011 E = -154.032121301748 Variance = 0.677156340810186 PT norm = 0.209276845896751 PT2 = -0.166124293311621 rPT2 = -0.159153863657719 E+PT2 = -154.198245595060 +/- 6.090150598943341E-005 E+rPT2 = -154.191275165406 +/- 5.834613220963509E-005 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.307735902039 Vee = 148.755762184373 Vecp = 0.000000000000000E+000 T = 153.996382608966 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2071 -154.20662501 -0.2555 -154.20464582 -0.3013 -154.20425112 -0.3443 -154.20380968 -0.3789 -154.20279869 -0.4042 -154.20214782 -0.4249 -154.20162605 =========== =================== * Number of unique alpha determinants 2576 * Number of unique beta determinants 2576 .. >>>>> [ RES MEM : 1.339947 GB ] [ VIRT MEM : 8.335537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.483925 s ] [ CPU TIME: 1925.225753 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 13385 * Number of threads for diagonalization 72 * Memory(Gb) 0.2548571303486824E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.0321336178 0.000006 0.127E-01 2 -154.0739340991 0.000002 0.639E-03 3 -154.0747261366 0.000000 0.135E-03 4 -154.0748276691 0.000000 0.349E-05 5 -154.0748343614 0.000000 0.218E-06 6 -154.0748347225 0.000000 0.162E-07 7 -154.0748347521 0.000000 0.940E-09 8 -154.0748347542 0.000000 0.501E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.353764 GB ] [ VIRT MEM : 8.350525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.697122 s ] [ CPU TIME: 1940.536408 s ] <<<<< .. .. >>>>> [ RES MEM : 1.350319 GB ] [ VIRT MEM : 8.344532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.698029 s ] [ CPU TIME: 1940.602238 s ] <<<<< .. * Energy of state 1 -154.0748347542237 * S^2 of state 1 0.2250332598934187E-10 * Saved determinants 13385 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.348511 GB ] [ VIRT MEM : 8.341530 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.140722 s ] [ CPU TIME: 1963.774471 s ] <<<<< .. * Number of generators 13363 .. >>>>> [ RES MEM : 1.348511 GB ] [ VIRT MEM : 8.341530 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.141042 s ] [ CPU TIME: 1963.798938 s ] <<<<< .. * Number of selectors 13363 * Number of comb teeth 98 * pt2_n_tasks_max 2 * PT2 Energy denominator -154.0748347542237 .. >>>>> [ RES MEM : 1.341553 GB ] [ VIRT MEM : 8.335537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.151195 s ] [ CPU TIME: 1964.527108 s ] <<<<< .. * Number of generators 13363 .. >>>>> [ RES MEM : 1.341553 GB ] [ VIRT MEM : 8.335537 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.151504 s ] [ CPU TIME: 1964.549859 s ] <<<<< .. * Number of selectors 13363 * Number of comb teeth 98 * pt2_n_tasks_max 2 * Number of tasks 13648 * Number of fragmented tasks 285 * Number of threads for PT2 72 * Memory (Gb) 0.1484743692353368 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.1977997492 0.711E-03 0.5374750149 0.0302853175 5.4970 23 -154.1984736769 0.206E-03 0.5395710841 0.0304817063 6.7621 ========== ================= =========== =============== =============== ================= n_d = 13385 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.378723 GB ] [ VIRT MEM : 8.366364 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.672143 s ] [ CPU TIME: 2492.284199 s ] <<<<< .. * Number of generators 13363 .. >>>>> [ RES MEM : 1.378723 GB ] [ VIRT MEM : 8.366364 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.672455 s ] [ CPU TIME: 2492.307226 s ] <<<<< .. * Number of selectors 13363 * Number of comb teeth 98 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7818295695144404 Summary at N_det = 13385 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.07483475 # PT2 -0.12361981 0.00018051 # rPT2 -0.11996402 0.00017517 # # E+PT2 -154.19845456 0.00018051 # E+rPT2 -154.19479877 0.00017517 # ============ ============================= N_det = 13385 N_states = 1 N_sop = 2771 * State 1 < S^2 > = 2.250332598934187E-011 E = -154.074834754224 Variance = 0.539598986350730 PT norm = 0.174568297837060 PT2 = -0.123619809495592 rPT2 = -0.119964015225697 E+PT2 = -154.198454563719 +/- 1.805111866288877E-004 E+rPT2 = -154.194798769449 +/- 1.751729502699867E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.297594408619 Vee = 148.686026821878 Vecp = 0.000000000000000E+000 T = 154.013263025566 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1592 -154.20558487 -0.2071 -154.20608082 -0.2555 -154.20516889 -0.3013 -154.20480478 -0.3443 -154.20441923 -0.3789 -154.20366387 -0.4042 -154.20313086 =========== =================== * Number of unique alpha determinants 5171 * Number of unique beta determinants 5171 .. >>>>> [ RES MEM : 1.382851 GB ] [ VIRT MEM : 8.366364 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.829696 s ] [ CPU TIME: 2503.380762 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 26836 * Number of threads for diagonalization 72 * Memory(Gb) 0.5099050700664520E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.0748354784 0.000000 0.792E-02 2 -154.1016669463 0.000002 0.319E-03 3 -154.1023880352 0.000000 0.236E-04 4 -154.1024362224 0.000000 0.281E-05 5 -154.1024408556 0.000000 0.388E-06 6 -154.1024413646 0.000000 0.281E-07 7 -154.1024414144 0.000000 0.146E-08 8 -154.1024414176 0.000000 0.118E-09 9 -154.1024414179 0.000000 0.963E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.414871 GB ] [ VIRT MEM : 8.400085 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.419290 s ] [ CPU TIME: 2545.721236 s ] <<<<< .. .. >>>>> [ RES MEM : 1.403076 GB ] [ VIRT MEM : 8.381866 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.421429 s ] [ CPU TIME: 2545.875528 s ] <<<<< .. * Energy of state 1 -154.1024414178908 * S^2 of state 1 0.2494581497775033E-11 * Saved determinants 26836 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.409401 GB ] [ VIRT MEM : 8.384377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.993822 s ] [ CPU TIME: 2573.583671 s ] <<<<< .. * Number of generators 26729 .. >>>>> [ RES MEM : 1.409401 GB ] [ VIRT MEM : 8.384377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.994237 s ] [ CPU TIME: 2573.613981 s ] <<<<< .. * Number of selectors 26729 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -154.1024414178908 .. >>>>> [ RES MEM : 1.397736 GB ] [ VIRT MEM : 8.372166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.021885 s ] [ CPU TIME: 2575.571742 s ] <<<<< .. * Number of generators 26729 .. >>>>> [ RES MEM : 1.397736 GB ] [ VIRT MEM : 8.372166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.032861 s ] [ CPU TIME: 2576.349561 s ] <<<<< .. * Number of selectors 26729 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 27359 * Number of fragmented tasks 315 * Number of threads for PT2 72 * Memory (Gb) 0.2941889458522201 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2005249603 0.944E-03 0.4541410597 0.0227518725 6.3675 14 -154.2001032154 0.287E-03 0.4522258285 0.0226580510 8.0031 20 -154.2001715695 0.223E-03 0.4528424111 0.0226622569 9.2262 27 -154.2001511248 0.169E-03 0.4527381001 0.0226560719 10.6286 ========== ================= =========== =============== =============== ================= n_d = 26836 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.679119 GB ] [ VIRT MEM : 8.619953 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.122988 s ] [ CPU TIME: 3430.492225 s ] <<<<< .. * Number of generators 26729 .. >>>>> [ RES MEM : 1.679119 GB ] [ VIRT MEM : 8.619953 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.123340 s ] [ CPU TIME: 3430.517889 s ] <<<<< .. * Number of selectors 26729 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8272287133127297 Summary at N_det = 26836 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.10244142 # PT2 -0.09771805 0.00014758 # rPT2 -0.09555274 0.00014431 # # E+PT2 -154.20015946 0.00014758 # E+rPT2 -154.19799416 0.00014431 # ============ ============================= N_det = 26836 N_states = 1 N_sop = 5133 * State 1 < S^2 > = 2.494581497775033E-012 E = -154.102441417891 Variance = 0.452696631894412 PT norm = 0.150535110807350 PT2 = -9.771804621167303E-002 rPT2 = -9.555274274734880E-002 E+PT2 = -154.200159464102 +/- 1.475830409383723E-004 E+rPT2 = -154.197994160638 +/- 1.443127947330077E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.359702502954 Vee = 148.675879197505 Vecp = 0.000000000000000E+000 T = 154.057912080606 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1200 -154.21050184 -0.1592 -154.20769888 -0.2071 -154.20716940 -0.2555 -154.20625304 -0.3013 -154.20577865 -0.3443 -154.20534874 -0.3789 -154.20468626 =========== =================== * Number of unique alpha determinants 10023 * Number of unique beta determinants 10023 .. >>>>> [ RES MEM : 1.682457 GB ] [ VIRT MEM : 8.619953 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50.456598 s ] [ CPU TIME: 3454.132666 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 53686 * Number of threads for diagonalization 72 * Memory(Gb) 0.1009326279163361 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1024428945 0.000001 0.440E-02 2 -154.1172483780 0.000001 0.550E-03 3 -154.1178562036 0.000001 0.109E-03 4 -154.1179933033 0.000001 0.241E-04 5 -154.1180330229 0.000000 0.304E-05 6 -154.1180389045 0.000000 0.308E-06 7 -154.1180396822 0.000000 0.367E-07 8 -154.1180397656 0.000000 0.481E-08 9 -154.1180397754 0.000000 0.507E-09 10 -154.1180397765 0.000000 0.488E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.746910 GB ] [ VIRT MEM : 8.690834 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.996442 s ] [ CPU TIME: 3564.719394 s ] <<<<< .. .. >>>>> [ RES MEM : 1.720612 GB ] [ VIRT MEM : 8.654205 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.000344 s ] [ CPU TIME: 3565.000333 s ] <<<<< .. * Energy of state 1 -154.1180397765466 * S^2 of state 1 0.1129514461061826E-09 * Saved determinants 53686 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.701633 GB ] [ VIRT MEM : 8.629787 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.867879 s ] [ CPU TIME: 3604.168923 s ] <<<<< .. * Number of generators 53274 .. >>>>> [ RES MEM : 1.701633 GB ] [ VIRT MEM : 8.629787 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.868298 s ] [ CPU TIME: 3604.199414 s ] <<<<< .. * Number of selectors 53274 * Number of comb teeth 100 * pt2_n_tasks_max 6 * PT2 Energy denominator -154.1180397765466 .. >>>>> [ RES MEM : 1.702637 GB ] [ VIRT MEM : 8.629787 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.890139 s ] [ CPU TIME: 3605.745281 s ] <<<<< .. * Number of generators 53274 .. >>>>> [ RES MEM : 1.702637 GB ] [ VIRT MEM : 8.629787 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.890550 s ] [ CPU TIME: 3605.775211 s ] <<<<< .. * Number of selectors 53274 * Number of comb teeth 100 * pt2_n_tasks_max 6 * Number of tasks 58303 * Number of fragmented tasks 3725 * Number of threads for PT2 72 * Memory (Gb) 0.5850879176706075 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2033933269 0.247E-03 0.4146916283 0.0187846127 4.9866 4 -154.2028410833 0.620E-03 0.4113006332 0.0186899342 6.1060 6 -154.2025515296 0.477E-03 0.4096167478 0.0186306577 7.3765 8 -154.2019419529 0.501E-03 0.4074133519 0.0184755184 8.6130 10 -154.2021782738 0.417E-03 0.4077627666 0.0185578335 9.7900 14 -154.2023676385 0.369E-03 0.4085197804 0.0186023339 10.9658 19 -154.2025810285 0.334E-03 0.4097286108 0.0186395500 12.6888 23 -154.2026003444 0.298E-03 0.4097931346 0.0186420143 13.7829 27 -154.2026502686 0.261E-03 0.4100384774 0.0186516474 14.8337 30 -154.2024528508 0.254E-03 0.4089422803 0.0186178874 16.4949 34 -154.2023483559 0.239E-03 0.4085764444 0.0185911995 17.7315 39 -154.2023124056 0.220E-03 0.4082644141 0.0185882956 18.7865 42 -154.2023847392 0.203E-03 0.4086700989 0.0186014860 20.2115 49 -154.2022819719 0.165E-03 0.4081765591 0.0185794658 21.2818 55 -154.2023162164 0.146E-03 0.4083042976 0.0185877850 22.4665 ========== ================= =========== =============== =============== ================= n_d = 53686 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.108479 GB ] [ VIRT MEM : 8.957218 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.966286 s ] [ CPU TIME: 5243.124570 s ] <<<<< .. * Number of generators 53274 .. >>>>> [ RES MEM : 2.108479 GB ] [ VIRT MEM : 8.957218 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.966711 s ] [ CPU TIME: 5243.154615 s ] <<<<< .. * Number of selectors 53274 * Number of comb teeth 100 * pt2_n_tasks_max 6 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8510692962057624 Summary at N_det = 53686 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.11803978 # PT2 -0.08432954 0.00013819 # rPT2 -0.08278977 0.00013567 # # E+PT2 -154.20236931 0.00013819 # E+rPT2 -154.20082954 0.00013567 # ============ ============================= N_det = 53686 N_states = 1 N_sop = 9012 * State 1 < S^2 > = 1.129514461061826E-010 E = -154.118039776547 Variance = 0.408559543258100 PT norm = 0.136376593569513 PT2 = -8.432953699288084E-002 rPT2 = -8.278976531086110E-002 E+PT2 = -154.202369313539 +/- 1.381884628363958E-004 E+rPT2 = -154.200829541857 +/- 1.356652818793453E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.381830741824 Vee = 148.656824285766 Vecp = 0.000000000000000E+000 T = 154.083496872560 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0956 -154.21922184 -0.1200 -154.21359174 -0.1592 -154.21000762 -0.2071 -154.20878880 -0.2555 -154.20768806 -0.3013 -154.20706442 -0.3443 -154.20655079 =========== =================== * Number of unique beta determinants 18492 * Number of unique alpha determinants 18492 .. >>>>> [ RES MEM : 2.097244 GB ] [ VIRT MEM : 8.941547 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76.464861 s ] [ CPU TIME: 5278.580179 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 107409 * Number of threads for diagonalization 72 * Memory(Gb) 0.1971989907324314 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1180400075 0.000000 0.277E-02 2 -154.1274473532 0.000001 0.525E-03 3 -154.1278641700 0.000000 0.959E-04 4 -154.1280213729 0.000000 0.272E-04 5 -154.1280840539 0.000001 0.440E-05 6 -154.1280947763 0.000001 0.600E-06 7 -154.1280962385 0.000000 0.763E-07 8 -154.1280964072 0.000000 0.102E-07 9 -154.1280964292 0.000000 0.135E-08 10 -154.1280964318 0.000000 0.150E-09 11 -154.1280964321 0.000000 0.148E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.175259 GB ] [ VIRT MEM : 9.033699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81.243794 s ] [ CPU TIME: 5619.016130 s ] <<<<< .. .. >>>>> [ RES MEM : 2.117706 GB ] [ VIRT MEM : 8.960938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 81.252126 s ] [ CPU TIME: 5619.615766 s ] <<<<< .. * Energy of state 1 -154.1280964321479 * S^2 of state 1 0.2705967187315250E-10 * Saved determinants 107409 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.072521 GB ] [ VIRT MEM : 8.912594 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.728836 s ] [ CPU TIME: 5672.794737 s ] <<<<< .. * Number of generators 106408 .. >>>>> [ RES MEM : 2.072521 GB ] [ VIRT MEM : 8.912594 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.729371 s ] [ CPU TIME: 5672.834166 s ] <<<<< .. * Number of selectors 106408 * Number of comb teeth 100 * pt2_n_tasks_max 11 * PT2 Energy denominator -154.1280964321479 .. >>>>> [ RES MEM : 2.080574 GB ] [ VIRT MEM : 8.919384 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.773307 s ] [ CPU TIME: 5675.988524 s ] <<<<< .. * Number of generators 106408 .. >>>>> [ RES MEM : 2.080574 GB ] [ VIRT MEM : 8.919384 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.773862 s ] [ CPU TIME: 5676.028737 s ] <<<<< .. * Number of selectors 106408 * Number of comb teeth 100 * pt2_n_tasks_max 11 * Number of tasks 117360 * Number of fragmented tasks 4148 * Number of threads for PT2 72 * Memory (Gb) 1.167098753750324 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2051448787 0.467E-03 0.3862821225 0.0163067055 8.6542 5 -154.2040882440 0.756E-03 0.3806396762 0.0161032065 10.4216 6 -154.2037667534 0.709E-03 0.3789412515 0.0160391586 11.4953 7 -154.2036359220 0.613E-03 0.3778702935 0.0160261369 12.5752 9 -154.2036631945 0.482E-03 0.3776729190 0.0160485739 14.7114 14 -154.2033322770 0.332E-03 0.3760751662 0.0159831642 16.5264 18 -154.2033653157 0.255E-03 0.3760399506 0.0159945557 18.4563 23 -154.2032690288 0.260E-03 0.3753423971 0.0159797928 19.7720 24 -154.2033416008 0.248E-03 0.3757693696 0.0159916406 20.8345 28 -154.2034675735 0.232E-03 0.3767399342 0.0160037366 22.5852 31 -154.2034003951 0.219E-03 0.3764745115 0.0159883129 24.1122 34 -154.2034577153 0.203E-03 0.3765802821 0.0160079307 25.8282 40 -154.2035694418 0.192E-03 0.3772572538 0.0160276509 27.0242 41 -154.2036286182 0.197E-03 0.3776261526 0.0160368550 28.5297 47 -154.2036028482 0.172E-03 0.3776946837 0.0160256275 30.1962 54 -154.2037499517 0.166E-03 0.3786198453 0.0160497025 31.5853 61 -154.2036553004 0.155E-03 0.3780815276 0.0160317833 32.6111 68 -154.2036802403 0.149E-03 0.3782601971 0.0160353229 33.9733 74 -154.2036885387 0.142E-03 0.3784361171 0.0160327006 35.7715 82 -154.2036907898 0.141E-03 0.3784164273 0.0160347035 36.9633 86 -154.2037519708 0.138E-03 0.3786985379 0.0160479630 38.4894 ========== ================= =========== =============== =============== ================= n_d = 107409 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.681717 GB ] [ VIRT MEM : 9.368355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.676320 s ] [ CPU TIME: 8436.433933 s ] <<<<< .. * Number of generators 106408 .. >>>>> [ RES MEM : 2.681717 GB ] [ VIRT MEM : 9.368355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.677337 s ] [ CPU TIME: 8436.506794 s ] <<<<< .. * Number of selectors 106408 * Number of comb teeth 100 * pt2_n_tasks_max 11 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8665084221384769 Summary at N_det = 107409 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.12809643 # PT2 -0.07562842 0.00013687 # rPT2 -0.07443434 0.00013471 # # E+PT2 -154.20372486 0.00013687 # E+rPT2 -154.20253077 0.00013471 # ============ ============================= N_det = 107409 N_states = 1 N_sop = 15078 * State 1 < S^2 > = 2.705967187315250E-011 E = -154.128096432148 Variance = 0.378562415160672 PT norm = 0.126657536504348 PT2 = -7.562842476389184E-002 rPT2 = -7.443433930074263E-002 E+PT2 = -154.203724856912 +/- 1.368687971000579E-004 E+rPT2 = -154.202530771449 +/- 1.347077969009115E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.388016956637 Vee = 148.634011536483 Vecp = 0.000000000000000E+000 T = 154.102439181054 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0828 -154.21768618 -0.0956 -154.21860307 -0.1200 -154.21480937 -0.1592 -154.21139493 -0.2071 -154.20994393 -0.2555 -154.20877621 -0.3013 -154.20808395 =========== =================== * Number of unique beta determinants 32987 * Number of unique alpha determinants 32987 .. >>>>> [ RES MEM : 2.684925 GB ] [ VIRT MEM : 9.368351 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.656333 s ] [ CPU TIME: 8506.290093 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 214852 * Number of threads for diagonalization 72 * Memory(Gb) 0.3825107365846634 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1280965760 0.000000 0.203E-02 2 -154.1354799598 0.000000 0.325E-03 3 -154.1357242040 0.000000 0.511E-04 4 -154.1358137598 0.000001 0.141E-04 5 -154.1358552458 0.000001 0.503E-05 6 -154.1358667175 0.000000 0.152E-05 7 -154.1358701377 0.000000 0.321E-06 8 -154.1358708560 0.000000 0.467E-07 9 -154.1358709667 0.000000 0.667E-08 10 -154.1358709817 0.000000 0.839E-09 11 -154.1358709839 0.000000 0.108E-09 12 -154.1358709841 0.000000 0.125E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.950523 GB ] [ VIRT MEM : 9.654163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.326094 s ] [ CPU TIME: 9243.004957 s ] <<<<< .. .. >>>>> [ RES MEM : 2.825771 GB ] [ VIRT MEM : 9.509624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 133.342485 s ] [ CPU TIME: 9244.183031 s ] <<<<< .. * Energy of state 1 -154.1358709841104 * S^2 of state 1 0.6106098105374277E-11 * Saved determinants 214852 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.732944 GB ] [ VIRT MEM : 9.413429 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.965478 s ] [ CPU TIME: 9310.707614 s ] <<<<< .. * Number of generators 212342 .. >>>>> [ RES MEM : 2.732944 GB ] [ VIRT MEM : 9.413429 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.966288 s ] [ CPU TIME: 9310.763900 s ] <<<<< .. * Number of selectors 212342 * Number of comb teeth 100 * pt2_n_tasks_max 22 * PT2 Energy denominator -154.1358709841104 .. >>>>> [ RES MEM : 2.744324 GB ] [ VIRT MEM : 9.425270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 136.094659 s ] [ CPU TIME: 9319.921245 s ] <<<<< .. * Number of generators 212342 .. >>>>> [ RES MEM : 2.744324 GB ] [ VIRT MEM : 9.425270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 136.095500 s ] [ CPU TIME: 9319.982961 s ] <<<<< .. * Number of selectors 212342 * Number of comb teeth 100 * pt2_n_tasks_max 22 * Number of tasks 232034 * Number of fragmented tasks 4530 * Number of threads for PT2 72 * Memory (Gb) 2.331115746274591 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2055984186 0.177E-02 0.3623194602 0.0141961416 13.1424 4 -154.2063128645 0.155E-02 0.3646409219 0.0143907502 15.8839 5 -154.2055832337 0.141E-02 0.3596180519 0.0142928927 17.8044 6 -154.2055327484 0.114E-02 0.3588981250 0.0142995661 19.3405 7 -154.2053845997 0.948E-03 0.3575387007 0.0142868886 21.0324 9 -154.2052543877 0.875E-03 0.3568258546 0.0142634128 22.5934 11 -154.2050844454 0.743E-03 0.3555852757 0.0142406413 24.7179 14 -154.2051338002 0.564E-03 0.3560226721 0.0142421003 26.3114 17 -154.2053723322 0.476E-03 0.3573731744 0.0142865630 27.8044 20 -154.2051915432 0.417E-03 0.3558560359 0.0142743306 30.5074 24 -154.2053808541 0.380E-03 0.3565778341 0.0143218096 32.9044 28 -154.2053612829 0.329E-03 0.3562601854 0.0143244499 35.6716 32 -154.2053585527 0.280E-03 0.3565350209 0.0143148420 37.9094 35 -154.2052092529 0.273E-03 0.3558484975 0.0142838014 40.7764 42 -154.2050833264 0.262E-03 0.3553486314 0.0142537945 43.4234 43 -154.2051445670 0.255E-03 0.3557854520 0.0142624465 44.7526 51 -154.2048834347 0.246E-03 0.3544713079 0.0142092643 45.8514 54 -154.2048262898 0.236E-03 0.3541304411 0.0142004176 47.3774 60 -154.2047499168 0.230E-03 0.3538010294 0.0141828925 48.7546 62 -154.2048261945 0.218E-03 0.3541668796 0.0141998736 50.5075 71 -154.2047455336 0.200E-03 0.3538157523 0.0141814425 51.5898 77 -154.2047951935 0.195E-03 0.3541187736 0.0141897224 53.4419 80 -154.2049521466 0.215E-03 0.3549009038 0.0142226765 55.4647 89 -154.2049943954 0.199E-03 0.3553304988 0.0142246633 56.9024 92 -154.2050101857 0.193E-03 0.3554217683 0.0142274265 58.3864 103 -154.2049193316 0.173E-03 0.3549123882 0.0142102630 59.5054 109 -154.2049170618 0.172E-03 0.3548581151 0.0142114111 60.7627 120 -154.2049105230 0.156E-03 0.3548243800 0.0142098178 63.3200 124 -154.2049302592 0.155E-03 0.3548614381 0.0142166608 64.5877 131 -154.2048755933 0.152E-03 0.3545856425 0.0142057686 66.4114 142 -154.2049077814 0.144E-03 0.3547026185 0.0142137620 67.6005 147 -154.2048734301 0.143E-03 0.3545562244 0.0142060237 69.0754 154 -154.2048352479 0.139E-03 0.3542949853 0.0142002789 73.0414 167 -154.2048812168 0.131E-03 0.3544508080 0.0142121683 74.5264 177 -154.2048808155 0.126E-03 0.3544437417 0.0142126660 75.6084 181 -154.2049240818 0.125E-03 0.3547151129 0.0142195725 76.7577 190 -154.2049369950 0.116E-03 0.3547974137 0.0142216142 78.7682 201 -154.2049453779 0.110E-03 0.3548408095 0.0142229912 80.2295 215 -154.2049225842 0.105E-03 0.3547228841 0.0142184043 82.4792 ========== ================= =========== =============== =============== ================= n_d = 214852 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.314651 GB ] [ VIRT MEM : 9.737061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 219.335645 s ] [ CPU TIME: 15237.470150 s ] <<<<< .. * Number of generators 212342 .. >>>>> [ RES MEM : 3.314651 GB ] [ VIRT MEM : 9.737061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 219.337183 s ] [ CPU TIME: 15237.579701 s ] <<<<< .. * Number of selectors 212342 * Number of comb teeth 100 * pt2_n_tasks_max 22 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8781860941262674 Summary at N_det = 214852 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.13587098 # PT2 -0.06906657 0.00010295 # rPT2 -0.06809813 0.00010151 # # E+PT2 -154.20493755 0.00010295 # E+rPT2 -154.20396911 0.00010151 # ============ ============================= N_det = 214852 N_states = 1 N_sop = 23996 * State 1 < S^2 > = 6.106098105374277E-012 E = -154.135870984110 Variance = 0.354804814101292 PT norm = 0.119252776836703 PT2 = -6.906656756790380E-002 rPT2 = -6.809812877132707E-002 E+PT2 = -154.204937551678 +/- 1.029503377362576E-004 E+rPT2 = -154.203969112882 +/- 1.015067869026876E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.385771651430 Vee = 148.609750744947 Vecp = 0.000000000000000E+000 T = 154.116680115421 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0744 -154.21942762 -0.0828 -154.21845419 -0.0956 -154.21869540 -0.1200 -154.21566530 -0.1592 -154.21244253 -0.2071 -154.21087894 -0.2555 -154.20967749 =========== =================== * Number of unique beta determinants 58761 * Number of unique alpha determinants 58761 .. >>>>> [ RES MEM : 3.213898 GB ] [ VIRT MEM : 9.630058 GB ] <<<<< .. .. >>>>> [ WALL TIME: 221.868162 s ] [ CPU TIME: 15418.263408 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 429706 * Number of threads for diagonalization 72 * Memory(Gb) 0.7435912266373634 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1358710004 0.000000 0.155E-02 2 -154.1417502845 0.000000 0.184E-03 3 -154.1418980288 0.000000 0.216E-04 4 -154.1419356794 0.000000 0.309E-05 5 -154.1419458357 0.000000 0.103E-05 6 -154.1419488865 0.000000 0.398E-06 7 -154.1419497302 0.000000 0.805E-07 8 -154.1419499167 0.000000 0.117E-07 9 -154.1419499453 0.000000 0.148E-08 10 -154.1419499490 0.000000 0.195E-09 11 -154.1419499495 0.000000 0.244E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.565945 GB ] [ VIRT MEM : 10.038139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 244.935266 s ] [ CPU TIME: 16973.077581 s ] <<<<< .. .. >>>>> [ RES MEM : 3.143555 GB ] [ VIRT MEM : 9.557171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 244.987121 s ] [ CPU TIME: 16976.802675 s ] <<<<< .. * Energy of state 1 -154.1419499495447 * S^2 of state 1 0.2034662335891914E-10 * Saved determinants 429706 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.150246 GB ] [ VIRT MEM : 9.557171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 249.961503 s ] [ CPU TIME: 17074.985828 s ] <<<<< .. * Number of generators 423756 .. >>>>> [ RES MEM : 3.150246 GB ] [ VIRT MEM : 9.557171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 249.962791 s ] [ CPU TIME: 17075.079042 s ] <<<<< .. * Number of selectors 423756 * Number of comb teeth 100 * pt2_n_tasks_max 43 * PT2 Energy denominator -154.1419499495447 .. >>>>> [ RES MEM : 3.194721 GB ] [ VIRT MEM : 9.602070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 250.170007 s ] [ CPU TIME: 17089.961142 s ] <<<<< .. * Number of generators 423756 .. >>>>> [ RES MEM : 3.194721 GB ] [ VIRT MEM : 9.602070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 250.171248 s ] [ CPU TIME: 17090.050871 s ] <<<<< .. * Number of selectors 423756 * Number of comb teeth 100 * pt2_n_tasks_max 43 * Number of tasks 460313 * Number of fragmented tasks 4788 * Number of threads for PT2 72 * Memory (Gb) 4.658754952698946 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2056831566 0.121E-02 0.3372056895 0.0127143997 27.2424 5 -154.2053539851 0.709E-03 0.3330496555 0.0127326468 31.5282 6 -154.2056001452 0.667E-03 0.3344400450 0.0127786467 36.0101 8 -154.2054936570 0.615E-03 0.3335909002 0.0127711112 39.0969 9 -154.2053617823 0.557E-03 0.3327537258 0.0127525554 43.1712 12 -154.2052184329 0.426E-03 0.3313634246 0.0127409000 44.5582 14 -154.2051004034 0.438E-03 0.3313921183 0.0126918787 46.5912 18 -154.2049359202 0.341E-03 0.3303034100 0.0126679601 50.3531 20 -154.2049160421 0.328E-03 0.3301400297 0.0126667346 52.8241 22 -154.2048736616 0.304E-03 0.3298451594 0.0126619894 54.3871 24 -154.2049097116 0.304E-03 0.3300644145 0.0126704576 57.3805 28 -154.2051521095 0.315E-03 0.3312569121 0.0127223514 61.6551 30 -154.2050584227 0.303E-03 0.3307962121 0.0127017972 62.9133 33 -154.2050900659 0.275E-03 0.3308618720 0.0127135732 65.8352 36 -154.2052240571 0.264E-03 0.3315276282 0.0127404843 70.1262 42 -154.2053083523 0.232E-03 0.3321480712 0.0127477979 72.1952 44 -154.2052985806 0.225E-03 0.3321345759 0.0127439368 73.6771 45 -154.2053157495 0.217E-03 0.3322419736 0.0127468787 75.4913 46 -154.2052992763 0.212E-03 0.3321626368 0.0127433738 76.7952 49 -154.2053171312 0.204E-03 0.3321139468 0.0127518464 78.1743 52 -154.2053560959 0.205E-03 0.3322838211 0.0127603717 80.7773 61 -154.2052539091 0.198E-03 0.3319424213 0.0127355330 84.1320 62 -154.2053104702 0.208E-03 0.3322770402 0.0127454502 86.2951 68 -154.2053329468 0.194E-03 0.3325429218 0.0127451346 88.0832 77 -154.2053072441 0.177E-03 0.3322314624 0.0127462431 89.1241 82 -154.2052790894 0.164E-03 0.3320761852 0.0127406178 90.8782 84 -154.2052839363 0.161E-03 0.3321075961 0.0127409816 93.5491 85 -154.2052977810 0.160E-03 0.3321453637 0.0127450927 95.8352 92 -154.2053109809 0.155E-03 0.3322933463 0.0127455657 96.9431 105 -154.2053222463 0.145E-03 0.3323798260 0.0127470512 98.5191 109 -154.2053615283 0.143E-03 0.3326363463 0.0127536186 101.5922 114 -154.2053415608 0.139E-03 0.3325608860 0.0127486592 104.1632 118 -154.2053449194 0.139E-03 0.3325929353 0.0127486784 106.6153 120 -154.2053291807 0.134E-03 0.3325376772 0.0127442161 107.6701 128 -154.2053111214 0.131E-03 0.3324342434 0.0127412276 113.0058 146 -154.2053339689 0.125E-03 0.3325444405 0.0127463719 114.9132 147 -154.2053486210 0.125E-03 0.3326253146 0.0127490628 116.3908 155 -154.2053819031 0.121E-03 0.3327504624 0.0127576283 117.4440 157 -154.2053921004 0.120E-03 0.3328076364 0.0127594871 122.2342 170 -154.2053874339 0.113E-03 0.3327986335 0.0127577324 123.2362 172 -154.2053892177 0.112E-03 0.3328169238 0.0127579972 126.2588 182 -154.2054221967 0.106E-03 0.3329650270 0.0127653915 127.7047 189 -154.2054800447 0.107E-03 0.3332256506 0.0127781075 128.7507 ========== ================= =========== =============== =============== ================= n_d = 429706 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.660172 GB ] [ VIRT MEM : 9.983162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 380.615820 s ] [ CPU TIME: 26344.369701 s ] <<<<< .. * Number of generators 423756 .. >>>>> [ RES MEM : 3.660172 GB ] [ VIRT MEM : 9.983162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 380.617061 s ] [ CPU TIME: 26344.459675 s ] <<<<< .. * Number of selectors 423756 * Number of comb teeth 100 * pt2_n_tasks_max 43 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8878765903791728 Summary at N_det = 429706 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.14194995 # PT2 -0.06356686 0.00010520 # rPT2 -0.06276437 0.00010387 # # E+PT2 -154.20551681 0.00010520 # E+rPT2 -154.20471431 0.00010387 # ============ ============================= N_det = 429706 N_states = 1 N_sop = 37826 * State 1 < S^2 > = 2.034662335891914E-011 E = -154.141949949545 Variance = 0.333398888311344 PT norm = 0.113074590874591 PT2 = -6.356686197702167E-002 rPT2 = -6.276436539345123E-002 E+PT2 = -154.205516811522 +/- 1.052013305984195E-004 E+rPT2 = -154.204714314938 +/- 1.038732218045198E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.389268115588 Vee = 148.594616174678 Vecp = 0.000000000000000E+000 T = 154.129232184413 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0681 -154.21348338 -0.0744 -154.21662696 -0.0828 -154.21728701 -0.0956 -154.21798111 -0.1200 -154.21584233 -0.1592 -154.21300189 -0.2071 -154.21146568 =========== =================== * Number of unique beta determinants 104562 * Number of unique alpha determinants 104562 .. >>>>> [ RES MEM : 3.603008 GB ] [ VIRT MEM : 9.931061 GB ] <<<<< .. .. >>>>> [ WALL TIME: 387.014985 s ] [ CPU TIME: 26793.576459 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 859423 * Number of threads for diagonalization 72 * Memory(Gb) 1.448786612600088 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1419499717 0.000000 0.147E-02 2 -154.1475816717 0.000000 0.180E-03 3 -154.1477366942 0.000000 0.208E-04 4 -154.1477720806 0.000000 0.230E-05 5 -154.1477786203 0.000000 0.572E-06 6 -154.1477804446 0.000000 0.211E-06 7 -154.1477809879 0.000000 0.423E-07 8 -154.1477811001 0.000000 0.742E-08 9 -154.1477811181 0.000000 0.104E-08 10 -154.1477811207 0.000000 0.156E-09 11 -154.1477811210 0.000000 0.232E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.407818 GB ] [ VIRT MEM : 10.849056 GB ] <<<<< .. .. >>>>> [ WALL TIME: 454.891525 s ] [ CPU TIME: 31223.964403 s ] <<<<< .. .. >>>>> [ RES MEM : 3.562672 GB ] [ VIRT MEM : 9.888107 GB ] <<<<< .. .. >>>>> [ WALL TIME: 454.988035 s ] [ CPU TIME: 31228.358060 s ] <<<<< .. * Energy of state 1 -154.1477811210463 * S^2 of state 1 0.3658491971334139E-10 * Saved determinants 859423 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.525635 GB ] [ VIRT MEM : 9.846954 GB ] <<<<< .. .. >>>>> [ WALL TIME: 464.936268 s ] [ CPU TIME: 31403.486941 s ] <<<<< .. * Number of generators 846652 .. >>>>> [ RES MEM : 3.525635 GB ] [ VIRT MEM : 9.846954 GB ] <<<<< .. .. >>>>> [ WALL TIME: 464.938605 s ] [ CPU TIME: 31403.650539 s ] <<<<< .. * Number of selectors 846652 * Number of comb teeth 100 * pt2_n_tasks_max 85 * PT2 Energy denominator -154.1477811210463 .. >>>>> [ RES MEM : 3.615612 GB ] [ VIRT MEM : 9.937206 GB ] <<<<< .. .. >>>>> [ WALL TIME: 465.451322 s ] [ CPU TIME: 31439.848752 s ] <<<<< .. * Number of generators 846652 .. >>>>> [ RES MEM : 3.615612 GB ] [ VIRT MEM : 9.937206 GB ] <<<<< .. .. >>>>> [ WALL TIME: 465.453496 s ] [ CPU TIME: 31440.003443 s ] <<<<< .. * Number of selectors 846652 * Number of comb teeth 100 * pt2_n_tasks_max 85 * Number of tasks 912768 * Number of fragmented tasks 5025 * Number of threads for PT2 72 * Memory (Gb) 9.253546700030565 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2077212257 0.203E-02 0.3216066856 0.0117585802 60.1400 4 -154.2067726712 0.178E-02 0.3147531920 0.0116326921 70.8849 6 -154.2062907957 0.117E-02 0.3127370406 0.0115162084 79.0599 7 -154.2061839149 0.101E-02 0.3118386399 0.0115060952 82.9349 9 -154.2058457086 0.811E-03 0.3105449849 0.0114172155 90.2611 12 -154.2060599389 0.637E-03 0.3117267727 0.0114577369 95.1965 14 -154.2061527097 0.565E-03 0.3127154277 0.0114590387 97.3619 15 -154.2060303522 0.538E-03 0.3118549697 0.0114414629 100.7519 18 -154.2060728492 0.497E-03 0.3123445646 0.0114403504 105.8290 19 -154.2060366259 0.471E-03 0.3122849905 0.0114281594 109.5629 20 -154.2059938000 0.447E-03 0.3119959550 0.0114227822 113.7676 24 -154.2060972943 0.403E-03 0.3122772288 0.0114547444 116.8459 27 -154.2061042937 0.402E-03 0.3123805566 0.0114503041 123.4879 29 -154.2062538893 0.418E-03 0.3134809917 0.0114690006 131.5979 32 -154.2061981511 0.380E-03 0.3132102230 0.0114576580 136.9829 34 -154.2061582743 0.365E-03 0.3132136177 0.0114426654 139.6428 40 -154.2061242239 0.310E-03 0.3128172807 0.0114432238 141.2417 41 -154.2061503437 0.303E-03 0.3128864778 0.0114509033 146.7929 42 -154.2060417201 0.306E-03 0.3123955780 0.0114273380 152.9364 43 -154.2060091395 0.300E-03 0.3121438304 0.0114233516 155.8269 47 -154.2060780764 0.282E-03 0.3124003419 0.0114393293 159.7858 48 -154.2060741152 0.265E-03 0.3123196357 0.0114408746 165.9059 54 -154.2060739129 0.250E-03 0.3123647215 0.0114396635 170.8559 63 -154.2059836179 0.241E-03 0.3118287837 0.0114234365 176.1350 69 -154.2060194938 0.236E-03 0.3121106632 0.0114273369 178.0799 71 -154.2060098138 0.224E-03 0.3120699812 0.0114246335 179.9339 75 -154.2060698213 0.217E-03 0.3123753327 0.0114365291 182.9729 78 -154.2060729426 0.212E-03 0.3124214475 0.0114362327 187.3959 82 -154.2060823800 0.207E-03 0.3125359772 0.0114371304 188.8922 89 -154.2060778450 0.197E-03 0.3125499921 0.0114342039 197.2809 105 -154.2060206456 0.172E-03 0.3123938361 0.0114176664 201.6559 111 -154.2060594578 0.163E-03 0.3125732483 0.0114263803 206.3289 118 -154.2060168078 0.157E-03 0.3123235508 0.0114187011 213.4789 128 -154.2060477469 0.148E-03 0.3125952424 0.0114217009 223.7479 144 -154.2061096889 0.138E-03 0.3129320186 0.0114327596 229.9339 156 -154.2060861758 0.139E-03 0.3127534129 0.0114294014 230.9449 160 -154.2060885602 0.137E-03 0.3127609499 0.0114297884 232.0569 161 -154.2060769087 0.135E-03 0.3127822813 0.0114244983 239.1952 171 -154.2060583623 0.135E-03 0.3126528291 0.0114216435 240.2612 172 -154.2060566552 0.134E-03 0.3126244667 0.0114218883 246.0929 186 -154.2061462001 0.129E-03 0.3130957432 0.0114396261 252.6599 195 -154.2061733456 0.126E-03 0.3131686920 0.0114468602 255.7901 198 -154.2061712650 0.125E-03 0.3131567878 0.0114464578 258.7010 203 -154.2061923053 0.123E-03 0.3132476562 0.0114512556 261.5719 218 -154.2061549015 0.114E-03 0.3130548586 0.0114437107 265.0845 219 -154.2061527556 0.113E-03 0.3130472952 0.0114431059 267.9943 221 -154.2061488823 0.114E-03 0.3130027096 0.0114431395 277.0039 248 -154.2061050001 0.107E-03 0.3127814804 0.0114344679 281.2718 267 -154.2060840491 0.103E-03 0.3126780022 0.0114301647 284.3274 276 -154.2061118078 0.103E-03 0.3128397331 0.0114350731 288.8265 297 -154.2060904837 0.967E-04 0.3127456695 0.0114305561 292.8393 299 -154.2060910534 0.960E-04 0.3127450333 0.0114307630 297.3833 313 -154.2060717664 0.934E-04 0.3126697284 0.0114261155 298.8029 317 -154.2060786365 0.930E-04 0.3127064623 0.0114273584 307.9648 ========== ================= =========== =============== =============== ================= n_d = 859423 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.778027 GB ] [ VIRT MEM : 10.217525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 776.583975 s ] [ CPU TIME: 53452.815764 s ] <<<<< .. * Number of generators 846652 .. >>>>> [ RES MEM : 3.778027 GB ] [ VIRT MEM : 10.217525 GB ] <<<<< .. .. >>>>> [ WALL TIME: 776.586129 s ] [ CPU TIME: 53452.970979 s ] <<<<< .. * Number of selectors 846652 * Number of comb teeth 100 * pt2_n_tasks_max 85 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8971567122309451 Summary at N_det = 859423 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.14778112 # PT2 -0.05830124 0.00008531 # rPT2 -0.05764249 0.00008435 # # E+PT2 -154.20608236 0.00008531 # E+rPT2 -154.20542361 0.00008435 # ============ ============================= N_det = 859423 N_states = 1 N_sop = 60448 * State 1 < S^2 > = 3.658491971334139E-011 E = -154.147781121046 Variance = 0.312718012706689 PT norm = 0.106902890703465 PT2 = -5.830124319716209E-002 rPT2 = -5.764249165766090E-002 E+PT2 = -154.206082364243 +/- 8.531018744838847E-005 E+rPT2 = -154.205423612704 +/- 8.434625916427433E-005 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.396552421726 Vee = 148.582472993365 Vecp = 0.000000000000000E+000 T = 154.142828500364 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0628 -154.21340618 -0.0681 -154.21344368 -0.0744 -154.21535500 -0.0828 -154.21630315 -0.0956 -154.21721583 -0.1200 -154.21576982 -0.1592 -154.21332466 =========== =================== * Number of unique beta determinants 190414 * Number of unique alpha determinants 190414 .. >>>>> [ RES MEM : 4.160686 GB ] [ VIRT MEM : 10.681629 GB ] <<<<< .. .. >>>>> [ WALL TIME: 795.744946 s ] [ CPU TIME: 54788.809939 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1718859 * Number of threads for diagonalization 72 * Memory(Gb) 2.842193644493818 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1477811269 0.000000 0.125E-02 2 -154.1527478651 0.000000 0.146E-03 3 -154.1528868234 0.000000 0.189E-04 4 -154.1529177764 0.000000 0.181E-05 5 -154.1529230708 0.000000 0.379E-06 6 -154.1529241964 0.000000 0.116E-06 7 -154.1529245199 0.000000 0.229E-07 8 -154.1529245818 0.000000 0.517E-08 9 -154.1529245941 0.000000 0.124E-08 10 -154.1529245969 0.000000 0.267E-09 11 -154.1529245975 0.000000 0.529E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.237198 GB ] [ VIRT MEM : 11.982323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1006.927489 s ] [ CPU TIME: 68589.676297 s ] <<<<< .. .. >>>>> [ RES MEM : 3.546806 GB ] [ VIRT MEM : 10.060925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1007.136729 s ] [ CPU TIME: 68597.041806 s ] <<<<< .. * Energy of state 1 -154.1529245974854 * S^2 of state 1 0.1747620902035134E-09 * Saved determinants 1718859 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.505989 GB ] [ VIRT MEM : 9.884411 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1026.845842 s ] [ CPU TIME: 68886.884123 s ] <<<<< .. * Number of generators 1689674 .. >>>>> [ RES MEM : 3.505989 GB ] [ VIRT MEM : 9.884411 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1026.849986 s ] [ CPU TIME: 68887.182352 s ] <<<<< .. * Number of selectors 1689674 * Number of comb teeth 100 * pt2_n_tasks_max 169 * PT2 Energy denominator -154.1529245974854 .. >>>>> [ RES MEM : 3.714642 GB ] [ VIRT MEM : 10.093773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1027.819436 s ] [ CPU TIME: 68951.286305 s ] <<<<< .. * Number of generators 1689674 .. >>>>> [ RES MEM : 3.714642 GB ] [ VIRT MEM : 10.093773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1027.823518 s ] [ CPU TIME: 68951.580115 s ] <<<<< .. * Number of selectors 1689674 * Number of comb teeth 100 * pt2_n_tasks_max 169 * Number of tasks 1806650 * Number of fragmented tasks 5263 * Number of threads for PT2 72 * Memory (Gb) 9.343500308617950 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2051827214 0.340E-03 0.2866779385 0.0099824894 150.0682 4 -154.2046056029 0.671E-03 0.2840875024 0.0098629778 159.0885 5 -154.2040905396 0.712E-03 0.2810391495 0.0097752952 175.0682 6 -154.2043202771 0.570E-03 0.2813767254 0.0098511104 182.8452 7 -154.2041898870 0.489E-03 0.2801896621 0.0098409614 207.6562 8 -154.2043525066 0.425E-03 0.2809981111 0.0098738540 215.2033 9 -154.2048887214 0.667E-03 0.2840137055 0.0099722959 226.2162 12 -154.2049504775 0.474E-03 0.2844557828 0.0099794491 238.0192 14 -154.2052541612 0.486E-03 0.2861294982 0.0100342280 244.2943 18 -154.2053640102 0.469E-03 0.2870998283 0.0100425176 256.6762 19 -154.2056763529 0.545E-03 0.2888979163 0.0100983904 262.1562 20 -154.2056417540 0.512E-03 0.2885093015 0.0100981847 291.7752 24 -154.2057197622 0.429E-03 0.2887746778 0.0101204742 296.4783 27 -154.2058147179 0.387E-03 0.2893284088 0.0101373386 303.4995 28 -154.2058323281 0.373E-03 0.2894826001 0.0101385168 319.4062 29 -154.2058673819 0.361E-03 0.2896554399 0.0101476152 328.3052 35 -154.2060351101 0.335E-03 0.2905563680 0.0101802269 333.6341 41 -154.2061102517 0.301E-03 0.2909284129 0.0101944323 355.2192 42 -154.2061010194 0.295E-03 0.2908556265 0.0101936776 365.2152 49 -154.2059788689 0.302E-03 0.2901150643 0.0101732599 383.3672 60 -154.2058621400 0.256E-03 0.2896323090 0.0101467249 384.9544 71 -154.2058939504 0.237E-03 0.2895578844 0.0101618714 393.7232 73 -154.2058703903 0.231E-03 0.2894334549 0.0101575745 395.2482 77 -154.2059723758 0.229E-03 0.2899794071 0.0101772225 416.4342 86 -154.2060488750 0.214E-03 0.2902792453 0.0101952942 419.3012 94 -154.2061023825 0.203E-03 0.2905141759 0.0102067517 426.5241 98 -154.2060847887 0.199E-03 0.2904631861 0.0102020269 435.1392 105 -154.2061487077 0.195E-03 0.2907914161 0.0102148621 437.6220 107 -154.2061715725 0.193E-03 0.2909064235 0.0102197394 445.8743 109 -154.2061529960 0.192E-03 0.2908149319 0.0102158800 448.6383 111 -154.2061510484 0.189E-03 0.2908396600 0.0102145572 451.9082 115 -154.2061178055 0.182E-03 0.2906861123 0.0102074216 472.3112 126 -154.2062255027 0.183E-03 0.2912861470 0.0102278177 485.2934 143 -154.2062885306 0.159E-03 0.2916888808 0.0102381628 486.4782 144 -154.2063021619 0.158E-03 0.2918261104 0.0102387036 488.5433 148 -154.2062805895 0.155E-03 0.2916458640 0.0102363813 490.5489 149 -154.2062912755 0.154E-03 0.2916927826 0.0102386762 494.2642 152 -154.2063084159 0.154E-03 0.2917681285 0.0102427410 499.5392 154 -154.2062915636 0.153E-03 0.2916727197 0.0102396441 506.4262 157 -154.2062983745 0.147E-03 0.2917449783 0.0102395288 516.8989 159 -154.2063073299 0.145E-03 0.2917645545 0.0102422489 518.3572 167 -154.2063439165 0.141E-03 0.2919815366 0.0102482150 520.4232 170 -154.2063945304 0.139E-03 0.2922169947 0.0102598223 527.0482 172 -154.2063980030 0.138E-03 0.2922542751 0.0102600325 534.0512 182 -154.2064036725 0.133E-03 0.2922865209 0.0102611401 537.4844 191 -154.2064004732 0.130E-03 0.2922022765 0.0102624687 541.5412 193 -154.2063730756 0.131E-03 0.2920725549 0.0102566020 546.3459 195 -154.2063727113 0.130E-03 0.2920804899 0.0102562781 556.2516 198 -154.2063817219 0.129E-03 0.2921613643 0.0102571348 559.6083 209 -154.2063152645 0.124E-03 0.2918314997 0.0102438167 562.4542 213 -154.2063417709 0.125E-03 0.2919662042 0.0102490608 565.8723 218 -154.2063639148 0.121E-03 0.2921027899 0.0102528879 572.9574 221 -154.2063410932 0.120E-03 0.2919754458 0.0102485550 576.5279 234 -154.2063606834 0.118E-03 0.2921028541 0.0102512763 609.1462 251 -154.2063641226 0.112E-03 0.2920989697 0.0102525887 612.7602 280 -154.2063586707 0.105E-03 0.2921010924 0.0102504038 623.5613 281 -154.2063592769 0.104E-03 0.2920961179 0.0102507345 629.4792 288 -154.2063666524 0.103E-03 0.2921240480 0.0102526262 633.8002 317 -154.2063329837 0.983E-04 0.2919636861 0.0102456972 643.5315 342 -154.2063206637 0.935E-04 0.2919608137 0.0102415502 651.6477 359 -154.2063090076 0.905E-04 0.2918863312 0.0102395551 660.2079 368 -154.2062887190 0.887E-04 0.2918123842 0.0102347208 663.2042 378 -154.2062711389 0.871E-04 0.2917064682 0.0102318525 668.5973 388 -154.2062639678 0.860E-04 0.2916318267 0.0102315320 678.3988 ========== ================= =========== =============== =============== ================= n_d = 1718859 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.526184 GB ] [ VIRT MEM : 11.259830 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1712.423258 s ] [ CPU TIME: 117212.072456 s ] <<<<< .. * Number of generators 1689674 .. >>>>> [ RES MEM : 4.526184 GB ] [ VIRT MEM : 11.259830 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1712.427229 s ] [ CPU TIME: 117212.358209 s ] <<<<< .. * Number of selectors 1689674 * Number of comb teeth 100 * pt2_n_tasks_max 169 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.9057996750758056 Summary at N_det = 1718859 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.15292460 # PT2 -0.05337011 0.00008417 # rPT2 -0.05282932 0.00008331 # # E+PT2 -154.20629470 0.00008417 # E+rPT2 -154.20575392 0.00008331 # ============ ============================= N_det = 1718859 N_states = 1 N_sop = 95134 * State 1 < S^2 > = 1.747620902035134E-010 E = -154.152924597485 Variance = 0.291830848052941 PT norm = 0.101175158426676 PT2 = -5.337010743155268E-002 rPT2 = -5.282932466256033E-002 E+PT2 = -154.206294704917 +/- 8.416553298035071E-005 E+rPT2 = -154.205753922148 +/- 8.331270970212882E-005 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.401436336489 Vee = 148.570148352223 Vecp = 0.000000000000000E+000 T = 154.154893579828 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0576 -154.20937940 -0.0628 -154.21136065 -0.0681 -154.21217090 -0.0744 -154.21387182 -0.0828 -154.21504767 -0.0956 -154.21619323 -0.1200 -154.21538319 =========== =================== * Number of unique beta determinants 352762 * Number of unique alpha determinants 352762 .. >>>>> [ RES MEM : 3.820583 GB ] [ VIRT MEM : 10.630772 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1772.210163 s ] [ CPU TIME: 121367.551923 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 3437753 * Number of threads for diagonalization 72 * Memory(Gb) 5.601397808641195 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1529245978 0.000000 0.837E-03 2 -154.1564887181 0.000000 0.735E-04 3 -154.1565749297 0.000000 0.115E-04 4 -154.1565909892 0.000000 0.804E-06 5 -154.1565933020 0.000000 0.167E-06 6 -154.1565937460 0.000000 0.461E-07 7 -154.1565938967 0.000000 0.159E-07 8 -154.1565939443 0.000000 0.387E-08 9 -154.1565939537 0.000000 0.795E-09 10 -154.1565939556 0.000000 0.140E-09 11 -154.1565939559 0.000000 0.257E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 8.046970 GB ] [ VIRT MEM : 15.322250 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2412.863041 s ] [ CPU TIME: 164872.333552 s ] <<<<< .. .. >>>>> [ RES MEM : 4.666218 GB ] [ VIRT MEM : 11.479465 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2413.217948 s ] [ CPU TIME: 164879.103067 s ] <<<<< .. * Energy of state 1 -154.1565939559148 * S^2 of state 1 0.2508575705600743E-10 * Saved determinants 3437753 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.792915 GB ] [ VIRT MEM : 10.599018 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2451.810026 s ] [ CPU TIME: 165396.060523 s ] <<<<< .. * Number of generators 3366253 .. >>>>> [ RES MEM : 3.792915 GB ] [ VIRT MEM : 10.599018 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2451.817790 s ] [ CPU TIME: 165396.618956 s ] <<<<< .. * Number of selectors 3366253 * Number of comb teeth 100 * pt2_n_tasks_max 337 * PT2 Energy denominator -154.1565939559148 .. >>>>> [ RES MEM : 4.429523 GB ] [ VIRT MEM : 11.219742 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2453.877672 s ] [ CPU TIME: 165508.003726 s ] <<<<< .. * Number of generators 3366253 .. >>>>> [ RES MEM : 4.429523 GB ] [ VIRT MEM : 11.219742 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2453.885272 s ] [ CPU TIME: 165508.551237 s ] <<<<< .. * Number of selectors 3366253 * Number of comb teeth 100 * pt2_n_tasks_max 337 * Number of tasks 3569320 * Number of fragmented tasks 5415 * Number of threads for PT2 72 * Memory (Gb) 9.523152825646102 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2062166205 0.180E-02 0.2758806841 0.0093495287 334.9600 4 -154.2070151547 0.148E-02 0.2807159382 0.0094874189 375.5220 5 -154.2068506651 0.109E-02 0.2800830017 0.0094448479 429.7392 6 -154.2072362507 0.961E-03 0.2810654819 0.0095579223 437.6640 8 -154.2074624570 0.680E-03 0.2815114344 0.0096254188 463.5380 9 -154.2074612644 0.613E-03 0.2814986343 0.0096249111 528.3180 11 -154.2074754447 0.656E-03 0.2817017116 0.0096215370 547.9100 12 -154.2072598160 0.629E-03 0.2802794241 0.0095902964 568.9240 17 -154.2070424816 0.492E-03 0.2793420633 0.0095414529 603.8820 19 -154.2068477693 0.461E-03 0.2782402729 0.0095076957 608.9910 20 -154.2066857103 0.445E-03 0.2774353304 0.0094741846 617.3494 22 -154.2066280342 0.394E-03 0.2768190818 0.0094750539 645.1660 23 -154.2066873022 0.379E-03 0.2771397115 0.0094857553 677.5002 28 -154.2069023407 0.335E-03 0.2779269934 0.0095388419 704.6750 29 -154.2068900683 0.323E-03 0.2778423933 0.0095373208 730.0240 30 -154.2068131399 0.313E-03 0.2775220594 0.0095208373 743.3294 32 -154.2068087976 0.295E-03 0.2774816421 0.0095207387 750.7631 33 -154.2068667949 0.296E-03 0.2778871305 0.0095281696 803.9860 40 -154.2068428002 0.262E-03 0.2779642711 0.0095208472 821.3964 41 -154.2068163531 0.260E-03 0.2777884102 0.0095169916 831.4407 45 -154.2068423821 0.258E-03 0.2778722511 0.0095246114 850.9268 54 -154.2068595156 0.241E-03 0.2780886582 0.0095230728 859.8445 60 -154.2067707134 0.237E-03 0.2775470057 0.0095074306 876.6010 62 -154.2067489388 0.230E-03 0.2775380800 0.0094997616 879.1193 67 -154.2066998135 0.216E-03 0.2771382904 0.0094955401 886.2580 73 -154.2066553813 0.212E-03 0.2769762656 0.0094842192 899.7514 75 -154.2066885264 0.207E-03 0.2771481657 0.0094909175 904.1390 77 -154.2066552221 0.201E-03 0.2768769967 0.0094880243 926.0840 82 -154.2066426688 0.195E-03 0.2768783588 0.0094833314 939.0856 84 -154.2066312848 0.191E-03 0.2767968499 0.0094814757 950.2696 86 -154.2066912196 0.192E-03 0.2770875017 0.0094941546 953.7331 87 -154.2066839196 0.192E-03 0.2770897017 0.0094912228 958.8340 91 -154.2066035939 0.193E-03 0.2766800398 0.0094748811 988.0607 104 -154.2066062539 0.175E-03 0.2766483399 0.0094767122 1000.5560 105 -154.2065919096 0.174E-03 0.2765622804 0.0094741141 1006.9335 107 -154.2065730261 0.174E-03 0.2764249347 0.0094713941 1008.6721 109 -154.2066268722 0.176E-03 0.2766719012 0.0094830246 1018.2044 113 -154.2066276343 0.173E-03 0.2765977763 0.0094854651 1022.3979 114 -154.2066438378 0.172E-03 0.2767212106 0.0094875735 1026.0931 115 -154.2066654937 0.172E-03 0.2768662375 0.0094907343 1032.0970 118 -154.2066403583 0.168E-03 0.2766856095 0.0094872202 1036.7640 122 -154.2066200383 0.161E-03 0.2765832976 0.0094829758 1055.5458 125 -154.2066105920 0.161E-03 0.2765245539 0.0094811970 1066.6461 126 -154.2066014735 0.160E-03 0.2764831320 0.0094791556 1083.7477 132 -154.2066079908 0.154E-03 0.2765296161 0.0094797571 1089.9045 136 -154.2066537316 0.152E-03 0.2768159195 0.0094875018 1093.2430 138 -154.2066328499 0.151E-03 0.2767229950 0.0094829640 1099.6482 143 -154.2066169675 0.144E-03 0.2766998234 0.0094774023 1105.4750 146 -154.2066050853 0.142E-03 0.2766448025 0.0094752000 1111.6765 147 -154.2065945322 0.140E-03 0.2766310699 0.0094719718 1125.6290 153 -154.2065623271 0.137E-03 0.2764294835 0.0094665972 1133.9681 154 -154.2065765957 0.137E-03 0.2765054534 0.0094692602 1136.6014 156 -154.2065670611 0.138E-03 0.2764887511 0.0094659118 1149.2088 160 -154.2066046503 0.137E-03 0.2766841896 0.0094732880 1175.4951 170 -154.2066760276 0.136E-03 0.2770560846 0.0094872201 1190.5780 171 -154.2066810718 0.135E-03 0.2770806167 0.0094881688 1203.2720 172 -154.2066822996 0.134E-03 0.2770960822 0.0094882514 1212.9651 182 -154.2066564215 0.130E-03 0.2769713412 0.0094827965 1218.3641 190 -154.2066250737 0.125E-03 0.2768021635 0.0094770983 1220.2958 197 -154.2066258701 0.123E-03 0.2767946411 0.0094775779 1223.9940 198 -154.2066341546 0.120E-03 0.2768782313 0.0094780448 1234.8493 201 -154.2066307047 0.119E-03 0.2768603731 0.0094774555 1242.1600 207 -154.2066535674 0.116E-03 0.2770343767 0.0094807244 1253.5431 215 -154.2066661477 0.113E-03 0.2771134547 0.0094823824 1259.8780 216 -154.2066838357 0.114E-03 0.2772220099 0.0094852897 1262.0136 217 -154.2066917340 0.114E-03 0.2772642049 0.0094870361 1264.9383 224 -154.2067331937 0.112E-03 0.2774921162 0.0094947160 1276.8901 228 -154.2067784982 0.111E-03 0.2776982536 0.0095043199 1287.4760 229 -154.2067905898 0.111E-03 0.2777699801 0.0095063771 1293.2690 242 -154.2067525438 0.109E-03 0.2776107541 0.0094980483 1304.5250 247 -154.2067341831 0.109E-03 0.2775017583 0.0094948692 1308.9510 251 -154.2067259050 0.109E-03 0.2774536270 0.0094933771 1319.6467 255 -154.2067311976 0.109E-03 0.2774772426 0.0094945380 1331.4200 263 -154.2067086082 0.107E-03 0.2773895394 0.0094891675 1333.9291 264 -154.2067076850 0.107E-03 0.2773834318 0.0094890041 1344.9170 267 -154.2067142050 0.106E-03 0.2774015270 0.0094907768 1346.2526 272 -154.2067044139 0.106E-03 0.2773559015 0.0094884427 1352.3895 280 -154.2067156654 0.105E-03 0.2774142022 0.0094905716 1362.3072 288 -154.2067221876 0.107E-03 0.2774253470 0.0094924494 1386.1640 299 -154.2067370582 0.106E-03 0.2775142620 0.0094951235 1399.3160 312 -154.2067510299 0.104E-03 0.2775707751 0.0094982839 1404.2010 317 -154.2067415837 0.103E-03 0.2775235330 0.0094963785 1407.7740 320 -154.2067449432 0.102E-03 0.2775540743 0.0094966422 1411.5331 328 -154.2067558562 0.992E-04 0.2776104279 0.0094988123 1419.9895 329 -154.2067457281 0.994E-04 0.2775568903 0.0094968482 1432.1007 331 -154.2067449543 0.990E-04 0.2775496624 0.0094968057 1439.7333 359 -154.2067069215 0.928E-04 0.2773835002 0.0094885678 1448.1510 361 -154.2066943954 0.927E-04 0.2773123326 0.0094862462 1453.7632 374 -154.2066920133 0.904E-04 0.2772851716 0.0094863850 1460.5574 380 -154.2067020817 0.897E-04 0.2773385378 0.0094883615 1466.7634 387 -154.2066884739 0.909E-04 0.2772862350 0.0094852012 1469.0510 398 -154.2066906953 0.893E-04 0.2773051404 0.0094854344 1471.2422 403 -154.2066922825 0.883E-04 0.2773160424 0.0094856044 1480.5075 ========== ================= =========== =============== =============== ================= n_d = 3437753 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 5.725304 GB ] [ VIRT MEM : 12.488934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3946.811618 s ] [ CPU TIME: 269428.147083 s ] <<<<< .. * Number of generators 3366253 .. >>>>> [ RES MEM : 5.725304 GB ] [ VIRT MEM : 12.488934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3946.819219 s ] [ CPU TIME: 269428.154610 s ] <<<<< .. * Number of selectors 3366253 * Number of comb teeth 100 * pt2_n_tasks_max 337 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.9115989446474393 Summary at N_det = 3437753 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.15659396 # PT2 -0.05008798 0.00008832 # rPT2 -0.04961742 0.00008749 # # E+PT2 -154.20668194 0.00008832 # E+rPT2 -154.20621138 0.00008749 # ============ ============================= N_det = 3437753 N_states = 1 N_sop = 149505 * State 1 < S^2 > = 2.508575705600743E-011 E = -154.156593955915 Variance = 0.277257021345520 PT norm = 9.738448452954335E-002 PT2 = -5.008798297663742E-002 rPT2 = -4.961742433261171E-002 E+PT2 = -154.206681938891 +/- 8.831831105801973E-005 E+rPT2 = -154.206211380247 +/- 8.748859218685882E-005 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.406315464092 Vee = 148.562587351815 Vecp = 0.000000000000000E+000 T = 154.163664349410 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0528 -154.21327819 -0.0576 -154.21091050 -0.0628 -154.21158404 -0.0681 -154.21208832 -0.0744 -154.21338889 -0.0828 -154.21445071 -0.0956 -154.21557361 =========== =================== * Number of unique beta determinants 605012 * Number of unique alpha determinants 605012 .. >>>>> [ RES MEM : 6.022102 GB ] [ VIRT MEM : 13.294186 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4151.635218 s ] [ CPU TIME: 283594.982728 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 6875509 * Number of threads for diagonalization 72 * Memory(Gb) 10.90574697032571 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1565939561 0.000000 0.763E-03 2 -154.1600468795 0.000000 0.618E-04 3 -154.1601186688 0.000000 0.996E-05 4 -154.1601305739 0.000000 0.498E-06 5 -154.1601319311 0.000000 0.118E-06 6 -154.1601321869 0.000000 0.253E-07 7 -154.1601322636 0.000000 0.759E-08 8 -154.1601322862 0.000000 0.190E-08 9 -154.1601322905 0.000000 0.322E-09 10 -154.1601322913 0.000000 0.663E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 12.629295 GB ] [ VIRT MEM : 21.132580 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6166.646382 s ] [ CPU TIME: 422375.123689 s ] <<<<< .. .. >>>>> [ RES MEM : 5.970047 GB ] [ VIRT MEM : 13.242916 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6167.384498 s ] [ CPU TIME: 422382.312824 s ] <<<<< .. * Energy of state 1 -154.1601322913412 * S^2 of state 1 0.1947342017763386E-10 * Saved determinants 6875509 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 5.996738 GB ] [ VIRT MEM : 13.268799 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6244.888521 s ] [ CPU TIME: 423367.444892 s ] <<<<< .. * Number of generators 6727628 .. >>>>> [ RES MEM : 5.996738 GB ] [ VIRT MEM : 13.268799 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6244.903446 s ] [ CPU TIME: 423368.517459 s ] <<<<< .. * Number of selectors 6727628 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1601322913412 .. >>>>> [ RES MEM : 7.136440 GB ] [ VIRT MEM : 14.411392 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6249.355789 s ] [ CPU TIME: 423584.383686 s ] <<<<< .. * Number of generators 6727628 .. >>>>> [ RES MEM : 7.136440 GB ] [ VIRT MEM : 14.411392 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6249.369955 s ] [ CPU TIME: 423584.397763 s ] <<<<< .. * Number of selectors 6727628 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 6954090 * Number of fragmented tasks 5484 * Number of threads for PT2 72 * Memory (Gb) 9.872049732357263 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2062297207 0.268E-02 0.2573061135 0.0086666717 517.0047 4 -154.2070078375 0.198E-02 0.2618408890 0.0087932472 610.2916 5 -154.2065838666 0.153E-02 0.2588118027 0.0087372932 649.7802 6 -154.2063065374 0.122E-02 0.2572986895 0.0086880675 785.3587 7 -154.2066474147 0.108E-02 0.2596034322 0.0087382332 804.0495 8 -154.2073306495 0.117E-02 0.2632777222 0.0088677022 884.4510 9 -154.2076681149 0.113E-02 0.2651238176 0.0089294980 908.1098 10 -154.2072074201 0.109E-02 0.2624214110 0.0088491978 919.2679 12 -154.2074512388 0.847E-03 0.2637544968 0.0088965212 967.9389 14 -154.2075345945 0.735E-03 0.2648063496 0.0088936106 1018.8962 15 -154.2074436014 0.689E-03 0.2642829978 0.0088781057 1042.3018 17 -154.2075605033 0.606E-03 0.2649180056 0.0089001226 1052.5897 18 -154.2075204032 0.561E-03 0.2647153670 0.0088924955 1093.9561 19 -154.2076445868 0.545E-03 0.2653313631 0.0089183394 1122.1597 20 -154.2075373252 0.528E-03 0.2647714519 0.0088976829 1175.9765 21 -154.2075364089 0.492E-03 0.2647832243 0.0088980855 1187.8926 23 -154.2075709572 0.448E-03 0.2647338537 0.0089127702 1193.1249 24 -154.2074220566 0.452E-03 0.2638469418 0.0088856423 1221.7058 27 -154.2073910474 0.410E-03 0.2636556862 0.0088823689 1279.6614 28 -154.2073692277 0.396E-03 0.2635942963 0.0088767646 1330.5511 29 -154.2072918521 0.380E-03 0.2631356063 0.0088631238 1343.0147 30 -154.2073060626 0.368E-03 0.2632684465 0.0088635191 1356.7689 31 -154.2073819155 0.365E-03 0.2636822366 0.0088779069 1385.0877 32 -154.2073004036 0.363E-03 0.2632406966 0.0088632046 1429.3003 34 -154.2072590839 0.335E-03 0.2629340118 0.0088569403 1441.6104 36 -154.2072607123 0.324E-03 0.2629338467 0.0088558746 1459.0874 39 -154.2073874302 0.307E-03 0.2637387013 0.0088766093 1492.3319 41 -154.2072822307 0.299E-03 0.2630024194 0.0088629050 1515.9473 42 -154.2073045861 0.291E-03 0.2631357566 0.0088660488 1534.6138 43 -154.2072703471 0.286E-03 0.2629577319 0.0088587110 1577.2709 46 -154.2072859080 0.279E-03 0.2630507350 0.0088619159 1579.2998 51 -154.2073248808 0.273E-03 0.2634657360 0.0088611561 1606.7508 52 -154.2073241421 0.268E-03 0.2634825596 0.0088605454 1610.8521 55 -154.2073286983 0.253E-03 0.2635005791 0.0088617023 1633.2786 56 -154.2073156768 0.250E-03 0.2633709670 0.0088610266 1651.5473 62 -154.2072058182 0.240E-03 0.2627091529 0.0088419232 1666.3268 65 -154.2071868097 0.230E-03 0.2626839459 0.0088358629 1686.3400 68 -154.2071468368 0.223E-03 0.2624953623 0.0088268496 1705.7594 71 -154.2071064985 0.215E-03 0.2623103961 0.0088186806 1718.1401 73 -154.2071834166 0.210E-03 0.2627448991 0.0088333090 1720.5816 74 -154.2071597230 0.208E-03 0.2626935416 0.0088267108 1745.2466 77 -154.2071219706 0.204E-03 0.2624812876 0.0088191341 1758.4103 80 -154.2071052194 0.196E-03 0.2623293657 0.0088178218 1766.0704 81 -154.2071078891 0.194E-03 0.2623510006 0.0088180517 1785.5907 82 -154.2070843233 0.195E-03 0.2621813681 0.0088152626 1807.1175 86 -154.2070924324 0.190E-03 0.2623124218 0.0088136697 1840.3607 89 -154.2070665936 0.187E-03 0.2622124581 0.0088074105 1853.5158 93 -154.2071435266 0.192E-03 0.2625755398 0.0088236230 1878.1434 96 -154.2072225749 0.196E-03 0.2629673190 0.0088397079 1879.4652 97 -154.2071825568 0.198E-03 0.2627479780 0.0088322160 1902.0737 103 -154.2071251384 0.193E-03 0.2624621143 0.0088207004 1913.4995 104 -154.2071603306 0.195E-03 0.2626849595 0.0088264883 1932.8508 111 -154.2072223938 0.190E-03 0.2629584376 0.0088405176 1942.6908 113 -154.2072156405 0.188E-03 0.2629480654 0.0088385509 1974.4232 120 -154.2071789268 0.186E-03 0.2627859797 0.0088303913 1978.2925 122 -154.2071668797 0.185E-03 0.2626873933 0.0088289004 2001.3213 123 -154.2071848732 0.184E-03 0.2628462337 0.0088304699 2019.8778 125 -154.2071587141 0.182E-03 0.2626978012 0.0088253838 2028.1078 127 -154.2071672137 0.179E-03 0.2627192005 0.0088279684 2032.1566 128 -154.2071727242 0.178E-03 0.2627388878 0.0088291644 2044.7946 131 -154.2072208797 0.175E-03 0.2629560011 0.0088399125 2064.8999 135 -154.2072047971 0.172E-03 0.2628494677 0.0088373702 2078.3717 137 -154.2071164951 0.173E-03 0.2624201015 0.0088188545 2085.4041 138 -154.2071197163 0.172E-03 0.2624420992 0.0088194593 2096.5397 141 -154.2071465797 0.169E-03 0.2626541531 0.0088226828 2097.8371 142 -154.2071496537 0.168E-03 0.2627005358 0.0088224454 2105.7318 146 -154.2071518988 0.168E-03 0.2627704823 0.0088214060 2122.2033 147 -154.2071622082 0.167E-03 0.2628401517 0.0088229459 2134.4277 148 -154.2071665226 0.166E-03 0.2628658118 0.0088236797 2138.5389 149 -154.2071533631 0.166E-03 0.2628012673 0.0088210236 2141.2769 152 -154.2071339770 0.163E-03 0.2626917670 0.0088173954 2159.8164 153 -154.2071190489 0.162E-03 0.2625963450 0.0088149484 2176.4290 157 -154.2071336768 0.157E-03 0.2627594435 0.0088147964 2194.4737 162 -154.2071190287 0.152E-03 0.2627454362 0.0088095067 2195.7117 163 -154.2070987354 0.152E-03 0.2626396966 0.0088056412 2218.5310 165 -154.2070974863 0.151E-03 0.2626433944 0.0088051176 2224.4296 167 -154.2070773050 0.150E-03 0.2625467182 0.0088008905 2229.7893 169 -154.2070824204 0.148E-03 0.2625623290 0.0088022635 2239.9552 171 -154.2071028609 0.147E-03 0.2626808214 0.0088058530 2289.4349 181 -154.2071118712 0.143E-03 0.2626762977 0.0088087047 2306.1844 188 -154.2070860830 0.139E-03 0.2624945097 0.0088050426 2329.6817 189 -154.2071141806 0.140E-03 0.2626921592 0.0088090450 2340.3234 193 -154.2070879871 0.138E-03 0.2625216980 0.0088049272 2344.1127 195 -154.2070769851 0.137E-03 0.2624638668 0.0088029273 2351.4464 201 -154.2070668049 0.137E-03 0.2624027258 0.0088012219 2359.3038 205 -154.2070577515 0.136E-03 0.2623607652 0.0087990222 2367.5715 207 -154.2070646628 0.135E-03 0.2623906910 0.0088006570 2383.6940 214 -154.2070395657 0.132E-03 0.2622342228 0.0087962254 2391.9594 215 -154.2070425654 0.132E-03 0.2622809995 0.0087958505 2394.0447 216 -154.2070563738 0.133E-03 0.2623598381 0.0087983457 2427.1538 224 -154.2070460804 0.129E-03 0.2622968345 0.0087966186 2445.1189 228 -154.2070428065 0.128E-03 0.2622679714 0.0087963550 2452.2303 229 -154.2070409957 0.127E-03 0.2622547359 0.0087961573 2454.3522 234 -154.2070357455 0.124E-03 0.2622513245 0.0087944270 2495.1001 247 -154.2070140590 0.123E-03 0.2621474314 0.0087896721 2513.1416 253 -154.2070316755 0.120E-03 0.2622459150 0.0087929119 2523.4410 260 -154.2070018125 0.118E-03 0.2620327802 0.0087883370 2536.3715 264 -154.2070188929 0.118E-03 0.2621274076 0.0087915247 2546.9321 267 -154.2070142914 0.117E-03 0.2621078280 0.0087904703 2567.1299 270 -154.2070086087 0.116E-03 0.2621009583 0.0087887868 2569.7385 271 -154.2070246453 0.116E-03 0.2622040151 0.0087913754 2573.6836 275 -154.2070235475 0.114E-03 0.2621961672 0.0087913594 2583.5077 287 -154.2070237092 0.111E-03 0.2621838685 0.0087917446 2593.0675 293 -154.2070209093 0.110E-03 0.2621510514 0.0087915065 2613.1479 294 -154.2070266608 0.110E-03 0.2621681921 0.0087930046 2617.5291 297 -154.2070162035 0.110E-03 0.2621067430 0.0087911391 2621.8282 299 -154.2070131680 0.109E-03 0.2620797977 0.0087908596 2648.6430 312 -154.2070081993 0.107E-03 0.2620892784 0.0087887999 2655.3499 316 -154.2070145644 0.107E-03 0.2621199309 0.0087900822 2658.9808 317 -154.2070062129 0.107E-03 0.2620768307 0.0087884799 2661.4599 320 -154.2070051549 0.106E-03 0.2620749032 0.0087881848 2676.3907 322 -154.2070048138 0.106E-03 0.2620638745 0.0087883525 2686.5376 329 -154.2070207239 0.105E-03 0.2621389712 0.0087918755 2699.9538 331 -154.2070264719 0.104E-03 0.2621748547 0.0087928309 2708.6295 342 -154.2070265586 0.102E-03 0.2621496295 0.0087935706 2735.1461 356 -154.2070225668 0.990E-04 0.2621273063 0.0087926883 2737.6727 357 -154.2070240639 0.987E-04 0.2621469479 0.0087926471 2746.9588 361 -154.2070277643 0.986E-04 0.2621563035 0.0087936322 2748.9768 369 -154.2070664378 0.972E-04 0.2623695104 0.0088008872 2766.8261 371 -154.2070613161 0.970E-04 0.2623288212 0.0088003456 2780.6001 384 -154.2070595651 0.951E-04 0.2623123031 0.0088001834 2782.3291 388 -154.2070711258 0.944E-04 0.2623736008 0.0088023533 2789.8163 393 -154.2070714443 0.922E-04 0.2623927096 0.0088018842 2793.6059 394 -154.2070709231 0.919E-04 0.2623912666 0.0088017482 2813.5993 406 -154.2070805248 0.904E-04 0.2624451435 0.0088035930 2817.1165 421 -154.2071091199 0.876E-04 0.2625992051 0.0088090438 2825.4239 426 -154.2071136063 0.872E-04 0.2626229425 0.0088098907 2827.4393 430 -154.2071252728 0.868E-04 0.2626805908 0.0088121955 2844.8926 440 -154.2071445961 0.857E-04 0.2627850932 0.0088158010 2875.3791 ========== ================= =========== =============== =============== ================= n_d = 6875509 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.421822 GB ] [ VIRT MEM : 13.608818 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9149.382817 s ] [ CPU TIME: 621963.392556 s ] <<<<< .. * Number of generators 6727628 .. >>>>> [ RES MEM : 7.421822 GB ] [ VIRT MEM : 13.608818 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9149.396995 s ] [ CPU TIME: 621963.406647 s ] <<<<< .. * Number of selectors 6727628 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.9170577317039477 Summary at N_det = 6875509 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.16013229 # PT2 -0.04700719 0.00008486 # rPT2 -0.04659645 0.00008412 # # E+PT2 -154.20713948 0.00008486 # E+rPT2 -154.20672874 0.00008412 # ============ ============================= N_det = 6875509 N_states = 1 N_sop = 245748 * State 1 < S^2 > = 1.947342017763386E-011 E = -154.160132291341 Variance = 0.262759022625977 PT norm = 9.388767193186905E-002 PT2 = -4.700718972815667E-002 rPT2 = -4.659644694373374E-002 E+PT2 = -154.207139481069 +/- 8.486445026867908E-005 E+rPT2 = -154.206728738285 +/- 8.412291560550392E-005 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.406549353651 Vee = 148.552453368132 Vecp = 0.000000000000000E+000 T = 154.170493887226 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0496 -154.21470862 -0.0528 -154.21399412 -0.0576 -154.21209329 -0.0628 -154.21212906 -0.0681 -154.21234820 -0.0744 -154.21330598 -0.0828 -154.21419398 =========== =================== * Number of unique beta determinants 959922 * Number of unique alpha determinants 959922 .. >>>>> [ RES MEM : 8.701832 GB ] [ VIRT MEM : 16.530884 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9959.523402 s ] [ CPU TIME: 678270.336886 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 13751020 * Number of threads for diagonalization 72 * Memory(Gb) 21.07253189012408 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1601322931 0.000000 0.105E-02 2 -154.1650079200 0.000000 0.113E-03 3 -154.1651254917 0.000000 0.151E-04 4 -154.1651453352 0.000000 0.934E-06 5 -154.1651477804 0.000000 0.194E-06 6 -154.1651482437 0.000000 0.324E-07 7 -154.1651483387 0.000000 0.850E-08 8 -154.1651483594 0.000000 0.206E-08 9 -154.1651483638 0.000000 0.348E-09 10 -154.1651483646 0.000000 0.747E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 23.257038 GB ] [ VIRT MEM : 33.540222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18012.220744 s ] [ CPU TIME: 1236748.022027 s ] <<<<< .. .. >>>>> [ RES MEM : 9.938164 GB ] [ VIRT MEM : 17.761398 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18013.512940 s ] [ CPU TIME: 1236755.611429 s ] <<<<< .. * Energy of state 1 -154.1651483646353 * S^2 of state 1 0.2579888060822131E-09 * Saved determinants 13751020 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.488403 GB ] [ VIRT MEM : 14.850182 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18166.673310 s ] [ CPU TIME: 1238623.749867 s ] <<<<< .. * Number of generators 13471513 .. >>>>> [ RES MEM : 8.488403 GB ] [ VIRT MEM : 14.850182 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18166.702555 s ] [ CPU TIME: 1238625.850933 s ] <<<<< .. * Number of selectors 13471513 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1651483646353 .. >>>>> [ RES MEM : 10.895393 GB ] [ VIRT MEM : 17.264748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18176.205526 s ] [ CPU TIME: 1239058.768271 s ] <<<<< .. * Number of generators 13471513 .. >>>>> [ RES MEM : 10.895393 GB ] [ VIRT MEM : 17.264748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18176.233724 s ] [ CPU TIME: 1239058.796347 s ] <<<<< .. * Number of selectors 13471513 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 13698870 * Number of fragmented tasks 5554 * Number of threads for PT2 72 * Memory (Gb) 10.56695891734213 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2064357724 0.736E-03 0.2338400191 0.0076441132 863.3785 4 -154.2067139842 0.546E-03 0.2361982157 0.0076764781 1023.4241 5 -154.2065958763 0.519E-03 0.2353073199 0.0076644649 1136.1933 6 -154.2075534883 0.111E-02 0.2403999433 0.0078455171 1314.2280 7 -154.2075312376 0.907E-03 0.2406353042 0.0078303599 1414.4191 8 -154.2074139208 0.790E-03 0.2395528391 0.0078190509 1521.2594 9 -154.2072144065 0.725E-03 0.2379337764 0.0078004737 1635.0474 10 -154.2074688374 0.699E-03 0.2395003754 0.0078466412 1674.4831 11 -154.2078319488 0.804E-03 0.2413170903 0.0079173983 1680.4172 12 -154.2079622608 0.730E-03 0.2424454362 0.0079289176 1752.0989 14 -154.2076304491 0.692E-03 0.2405960110 0.0078676198 1850.5840 15 -154.2076904972 0.646E-03 0.2411249724 0.0078727242 1887.4860 18 -154.2077859280 0.552E-03 0.2412966264 0.0079015019 1933.8642 19 -154.2076847749 0.532E-03 0.2407275886 0.0078832943 2028.1221 20 -154.2076164584 0.489E-03 0.2403713685 0.0078711029 2109.1662 22 -154.2077126855 0.455E-03 0.2410730990 0.0078830773 2171.2723 24 -154.2077414081 0.426E-03 0.2411151060 0.0078912761 2234.1220 26 -154.2076622917 0.440E-03 0.2406897764 0.0078749431 2238.5583 27 -154.2076523679 0.423E-03 0.2406599359 0.0078728743 2344.2410 28 -154.2075236488 0.436E-03 0.2399146084 0.0078498112 2415.4774 29 -154.2075420564 0.423E-03 0.2399814264 0.0078540651 2468.2001 30 -154.2075955968 0.418E-03 0.2402382464 0.0078659937 2502.0622 31 -154.2075920081 0.404E-03 0.2403215023 0.0078631481 2527.0087 33 -154.2074834528 0.394E-03 0.2397152682 0.0078432212 2605.4341 34 -154.2074715446 0.382E-03 0.2396510979 0.0078413042 2670.6193 38 -154.2074759535 0.364E-03 0.2396484611 0.0078424380 2713.4230 40 -154.2073533141 0.357E-03 0.2389274139 0.0078201538 2726.6326 41 -154.2073980237 0.351E-03 0.2392039467 0.0078277912 2808.2232 42 -154.2074279106 0.342E-03 0.2393803813 0.0078322547 2830.8517 43 -154.2074368210 0.334E-03 0.2394416426 0.0078326926 2843.9695 44 -154.2074025141 0.329E-03 0.2392733465 0.0078254381 2887.7602 49 -154.2075721371 0.302E-03 0.2402283841 0.0078569041 2896.2845 50 -154.2075577792 0.297E-03 0.2402245850 0.0078523622 2900.2270 51 -154.2076535414 0.305E-03 0.2407855507 0.0078689320 2967.4887 53 -154.2077355080 0.300E-03 0.2413180829 0.0078814951 2978.1801 55 -154.2077057388 0.300E-03 0.2412259292 0.0078736982 2998.2098 56 -154.2076351218 0.307E-03 0.2408753543 0.0078596225 3009.6840 58 -154.2076106711 0.298E-03 0.2406384461 0.0078580824 3039.2968 61 -154.2075884571 0.289E-03 0.2405763863 0.0078518968 3062.2384 62 -154.2075890996 0.284E-03 0.2406079215 0.0078512439 3074.7639 63 -154.2076340971 0.283E-03 0.2409190107 0.0078579072 3080.9141 65 -154.2075999468 0.277E-03 0.2407433031 0.0078508788 3102.7843 67 -154.2075930676 0.271E-03 0.2406749913 0.0078497526 3107.4272 68 -154.2076013962 0.272E-03 0.2407673046 0.0078498328 3122.0132 69 -154.2075849497 0.268E-03 0.2406825670 0.0078468279 3140.9740 70 -154.2075604287 0.266E-03 0.2405814547 0.0078410023 3179.4341 74 -154.2075808365 0.259E-03 0.2406809934 0.0078461559 3195.2131 75 -154.2075389185 0.259E-03 0.2404298078 0.0078388817 3196.3557 76 -154.2075766630 0.258E-03 0.2406562308 0.0078452861 3201.9998 77 -154.2076532048 0.251E-03 0.2410711338 0.0078601744 3238.7927 78 -154.2076880124 0.250E-03 0.2411884789 0.0078686692 3261.8404 80 -154.2076801646 0.244E-03 0.2411032761 0.0078683277 3280.5823 82 -154.2077033618 0.238E-03 0.2412930858 0.0078707094 3302.5136 84 -154.2077185759 0.233E-03 0.2413936151 0.0078735203 3317.4680 85 -154.2077170055 0.230E-03 0.2413840043 0.0078731193 3337.9712 86 -154.2076600455 0.234E-03 0.2410626346 0.0078627087 3365.6745 89 -154.2076503570 0.227E-03 0.2410210450 0.0078604927 3384.7644 92 -154.2076617564 0.223E-03 0.2410268690 0.0078640934 3397.7688 93 -154.2076958198 0.220E-03 0.2411834181 0.0078714377 3415.0155 95 -154.2077186081 0.216E-03 0.2412945980 0.0078759839 3425.0525 96 -154.2077270988 0.214E-03 0.2413431316 0.0078774342 3464.3254 98 -154.2076985972 0.212E-03 0.2412223005 0.0078711350 3473.1671 100 -154.2076498487 0.211E-03 0.2409599253 0.0078620714 3488.6521 104 -154.2076646139 0.204E-03 0.2410798358 0.0078638523 3497.5058 105 -154.2076485765 0.203E-03 0.2409721334 0.0078615652 3514.2669 106 -154.2076648338 0.201E-03 0.2410768993 0.0078639361 3520.9005 107 -154.2077308318 0.210E-03 0.2413950394 0.0078776378 3525.5301 109 -154.2077386247 0.206E-03 0.2414277955 0.0078794704 3534.0582 110 -154.2077145026 0.205E-03 0.2413047371 0.0078747175 3549.6011 111 -154.2077179521 0.204E-03 0.2413349673 0.0078750841 3571.2207 113 -154.2077130530 0.204E-03 0.2413057349 0.0078743481 3573.5539 114 -154.2076729903 0.202E-03 0.2410400500 0.0078680270 3599.2744 118 -154.2076958721 0.197E-03 0.2411577242 0.0078723846 3609.7915 120 -154.2076533349 0.196E-03 0.2409070838 0.0078649687 3682.3252 123 -154.2076293894 0.191E-03 0.2407497946 0.0078614508 3688.5541 124 -154.2076115497 0.191E-03 0.2406494111 0.0078583231 3709.4811 126 -154.2076267525 0.188E-03 0.2407232011 0.0078614330 3748.2193 131 -154.2075282818 0.186E-03 0.2401226329 0.0078446383 3785.6131 136 -154.2076187401 0.186E-03 0.2405706239 0.0078634560 3808.4521 137 -154.2076011622 0.185E-03 0.2404642515 0.0078604116 3856.3111 141 -154.2076515386 0.185E-03 0.2407613513 0.0078692339 3884.3630 146 -154.2076834352 0.184E-03 0.2410224728 0.0078728120 3902.0932 147 -154.2077049141 0.184E-03 0.2411530007 0.0078762720 3917.4848 149 -154.2077215065 0.182E-03 0.2412559255 0.0078790390 3944.7424 153 -154.2077041681 0.177E-03 0.2411120312 0.0078771857 3965.7073 155 -154.2076641459 0.177E-03 0.2409041571 0.0078693829 3997.8713 158 -154.2076946252 0.175E-03 0.2410794434 0.0078747305 4013.7720 159 -154.2076744522 0.174E-03 0.2409891795 0.0078701355 4034.0318 162 -154.2077011663 0.172E-03 0.2411134244 0.0078759261 4046.8417 163 -154.2077212880 0.172E-03 0.2412264977 0.0078795801 4078.3328 165 -154.2077296783 0.170E-03 0.2412960373 0.0078805765 4083.6577 169 -154.2077222526 0.164E-03 0.2412471226 0.0078797443 4101.2805 170 -154.2077351203 0.164E-03 0.2413324843 0.0078819211 4111.6740 172 -154.2077270445 0.165E-03 0.2413210301 0.0078793313 4164.9824 174 -154.2077044269 0.164E-03 0.2412035470 0.0078749057 4177.0989 176 -154.2076881452 0.163E-03 0.2411085266 0.0078720656 4204.0289 181 -154.2076421486 0.161E-03 0.2407783059 0.0078659284 4228.6820 189 -154.2076537193 0.159E-03 0.2408673414 0.0078673086 4279.7341 193 -154.2076348208 0.157E-03 0.2407318936 0.0078649731 4287.5575 194 -154.2076404531 0.156E-03 0.2407547820 0.0078663476 4317.1581 201 -154.2076556188 0.151E-03 0.2407823336 0.0078708127 4319.7828 203 -154.2076382081 0.151E-03 0.2407093797 0.0078669780 4337.6603 205 -154.2076376853 0.151E-03 0.2406969868 0.0078672028 4341.3551 207 -154.2076561801 0.150E-03 0.2408278487 0.0078697811 4355.7648 208 -154.2076443721 0.150E-03 0.2407683128 0.0078674383 4378.5730 210 -154.2076549578 0.149E-03 0.2408115260 0.0078698186 4396.8085 216 -154.2077055455 0.147E-03 0.2411323674 0.0078780031 4449.4272 221 -154.2076848714 0.140E-03 0.2409858519 0.0078747778 4468.4387 228 -154.2076293658 0.139E-03 0.2406749843 0.0078645339 4481.1192 229 -154.2076169575 0.139E-03 0.2406111644 0.0078621495 4498.0786 230 -154.2076074255 0.139E-03 0.2405565949 0.0078604334 4500.3978 232 -154.2076232015 0.137E-03 0.2406427962 0.0078633818 4503.4831 234 -154.2076161591 0.136E-03 0.2405948227 0.0078623102 4524.5471 236 -154.2076317205 0.136E-03 0.2406768086 0.0078653338 4530.2284 241 -154.2076612978 0.134E-03 0.2408592350 0.0078702206 4538.7836 244 -154.2076853417 0.132E-03 0.2409826841 0.0078749734 4556.3958 250 -154.2076980770 0.131E-03 0.2410622968 0.0078772029 4580.6637 253 -154.2077010762 0.130E-03 0.2410760187 0.0078778537 4587.6673 254 -154.2076967086 0.129E-03 0.2410539532 0.0078770310 4605.1467 257 -154.2076913651 0.128E-03 0.2410167702 0.0078763739 4609.1251 258 -154.2076783247 0.128E-03 0.2409320959 0.0078742361 4615.4344 259 -154.2076829444 0.128E-03 0.2409661018 0.0078748084 4626.7570 260 -154.2076809568 0.127E-03 0.2409467422 0.0078747217 4633.0212 263 -154.2076828923 0.126E-03 0.2409542034 0.0078751093 4635.3533 264 -154.2076681287 0.127E-03 0.2408754704 0.0078723301 4673.2481 266 -154.2076682400 0.127E-03 0.2408787399 0.0078722998 4695.2756 270 -154.2076788550 0.125E-03 0.2409504280 0.0078738714 4709.3500 271 -154.2076798598 0.125E-03 0.2409602908 0.0078739434 4727.2394 277 -154.2076807805 0.124E-03 0.2409535178 0.0078744402 4728.3684 284 -154.2077050305 0.123E-03 0.2411099283 0.0078782537 4741.7235 288 -154.2077076755 0.122E-03 0.2411173366 0.0078789932 4751.1253 292 -154.2076946914 0.121E-03 0.2410547148 0.0078764000 4775.6012 294 -154.2076848684 0.118E-03 0.2409709318 0.0078752668 4783.0900 297 -154.2076767323 0.118E-03 0.2409033425 0.0078744083 4794.8876 298 -154.2076790304 0.117E-03 0.2409140355 0.0078748584 4807.6136 305 -154.2076983721 0.116E-03 0.2410543215 0.0078773238 4848.2631 311 -154.2076964681 0.115E-03 0.2410310178 0.0078772862 4863.7914 312 -154.2076968165 0.114E-03 0.2410351885 0.0078772571 4866.2706 320 -154.2076937066 0.112E-03 0.2410195055 0.0078764582 4867.4239 322 -154.2077015146 0.111E-03 0.2410715377 0.0078776852 4886.3141 324 -154.2077024420 0.111E-03 0.2410752716 0.0078778691 4918.5367 328 -154.2077045634 0.110E-03 0.2410928416 0.0078780446 4926.8059 329 -154.2077091383 0.110E-03 0.2411187732 0.0078789153 4953.4621 346 -154.2076863229 0.105E-03 0.2409593214 0.0078756918 4960.4014 347 -154.2076822440 0.105E-03 0.2409385571 0.0078748843 4968.3462 352 -154.2076995476 0.104E-03 0.2410185600 0.0078785338 4990.1208 359 -154.2077196558 0.103E-03 0.2411171222 0.0078826592 5004.9062 363 -154.2077182233 0.102E-03 0.2411193090 0.0078820556 5007.5608 364 -154.2077219712 0.102E-03 0.2411330148 0.0078829648 5025.4870 372 -154.2077309561 0.101E-03 0.2412072169 0.0078839647 5031.7544 374 -154.2077355623 0.101E-03 0.2412412270 0.0078845494 5035.7181 375 -154.2077301184 0.101E-03 0.2412084201 0.0078836440 5040.1411 378 -154.2077500298 0.101E-03 0.2413302539 0.0078871760 5055.3851 379 -154.2077498387 0.101E-03 0.2413279063 0.0078871875 5079.7719 384 -154.2077505047 0.100E-03 0.2413540856 0.0078867288 5086.5338 390 -154.2077434663 0.993E-04 0.2412977946 0.0078859256 5092.9086 394 -154.2077459446 0.990E-04 0.2413095917 0.0078864429 5108.9091 395 -154.2077478586 0.987E-04 0.2413220800 0.0078867161 5137.4458 403 -154.2077400851 0.979E-04 0.2412690158 0.0078855398 5142.7172 405 -154.2077402161 0.976E-04 0.2412548136 0.0078860206 5162.9155 421 -154.2077433127 0.948E-04 0.2412552262 0.0078871201 5198.2431 439 -154.2077008324 0.921E-04 0.2410515269 0.0078784244 5212.3195 440 -154.2076975337 0.920E-04 0.2410321701 0.0078778451 5243.3631 446 -154.2077091795 0.919E-04 0.2410835834 0.0078803265 5256.3581 454 -154.2077002488 0.910E-04 0.2410374396 0.0078785649 5261.6459 455 -154.2076968608 0.908E-04 0.2410170573 0.0078779641 5280.2990 459 -154.2076856662 0.903E-04 0.2409589332 0.0078757874 5289.2660 479 -154.2077012396 0.882E-04 0.2410684181 0.0078779100 5311.5610 481 -154.2077100591 0.883E-04 0.2411226134 0.0078793979 5352.5651 489 -154.2077105007 0.871E-04 0.2411236975 0.0078796387 5356.1871 495 -154.2077086306 0.867E-04 0.2411113297 0.0078793330 5361.3130 511 -154.2077024655 0.849E-04 0.2410549048 0.0078788980 5369.0323 512 -154.2077024654 0.848E-04 0.2410539727 0.0078789042 5408.8233 539 -154.2077188675 0.815E-04 0.2411531919 0.0078816518 5420.7016 545 -154.2077139026 0.809E-04 0.2411201820 0.0078808934 5441.3700 552 -154.2077167303 0.801E-04 0.2411512602 0.0078809854 5448.7255 ========== ================= =========== =============== =============== ================= n_d = 13751020 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.363846 GB ] [ VIRT MEM : 19.579666 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23675.036830 s ] [ CPU TIME: 1622211.689723 s ] <<<<< .. * Number of generators 13471513 .. >>>>> [ RES MEM : 13.363846 GB ] [ VIRT MEM : 19.579666 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23675.066543 s ] [ CPU TIME: 1622211.719307 s ] <<<<< .. * Number of selectors 13471513 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.9249105480559912 Summary at N_det = 13751020 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.16514836 # PT2 -0.04256668 0.00007965 # rPT2 -0.04223385 0.00007903 # # E+PT2 -154.20771505 0.00007965 # E+rPT2 -154.20738222 0.00007903 # ============ ============================= N_det = 13751020 N_states = 1 N_sop = 456264 * State 1 < S^2 > = 2.579888060822131E-010 E = -154.165148364635 Variance = 0.241144534279629 PT norm = 8.877279312301863E-002 PT2 = -4.256668179808932E-002 rPT2 = -4.223385332199018E-002 E+PT2 = -154.207715046433 +/- 7.965039383475204E-005 E+rPT2 = -154.207382217957 +/- 7.902760817045094E-005 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.410108866097 Vee = 148.540233871420 Vecp = 0.000000000000000E+000 T = 154.181256823089 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0466 -154.21370849 -0.0496 -154.21406346 -0.0528 -154.21393503 -0.0576 -154.21280929 -0.0628 -154.21260291 -0.0681 -154.21263644 -0.0744 -154.21330876 =========== =================== * Number of unique beta determinants 1494674 * Number of unique alpha determinants 1494674 .. >>>>> [ RES MEM : 15.425209 GB ] [ VIRT MEM : 24.106983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27007.954088 s ] [ CPU TIME: 1853833.382734 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 27502073 * Number of threads for diagonalization 72 * Memory(Gb) 40.88896479830146 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1651483656 0.000000 0.136E-02 2 -154.1715596755 0.000000 0.186E-03 3 -154.1717497764 0.000000 0.230E-04 4 -154.1717824931 0.000000 0.171E-05 5 -154.1717869162 0.000000 0.368E-06 6 -154.1717878164 0.000000 0.564E-07 7 -154.1717879850 0.000000 0.128E-07 8 -154.1717880155 0.000000 0.305E-08 9 -154.1717880226 0.000000 0.561E-09 10 -154.1717880241 0.000000 0.112E-09 11 -154.1717880244 0.000000 0.220E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 43.264660 GB ] [ VIRT MEM : 55.631893 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63291.498427 s ] [ CPU TIME: 4372452.245876 s ] <<<<< .. .. >>>>> [ RES MEM : 15.192669 GB ] [ VIRT MEM : 23.870644 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63294.247944 s ] [ CPU TIME: 4372459.912123 s ] <<<<< .. * Energy of state 1 -154.1717880244119 * S^2 of state 1 0.1065748171972510E-10 * Saved determinants 27502073 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 15.142796 GB ] [ VIRT MEM : 22.564011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63599.970849 s ] [ CPU TIME: 4376002.465938 s ] <<<<< .. * Number of generators 26979448 .. >>>>> [ RES MEM : 15.142796 GB ] [ VIRT MEM : 22.564011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63600.029830 s ] [ CPU TIME: 4376006.584993 s ] <<<<< .. * Number of selectors 26979448 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1717880244119 .. >>>>> [ RES MEM : 19.410854 GB ] [ VIRT MEM : 25.605572 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63620.952471 s ] [ CPU TIME: 4376905.963467 s ] <<<<< .. * Number of generators 26979448 .. >>>>> [ RES MEM : 19.410854 GB ] [ VIRT MEM : 25.605572 GB ] <<<<< .. .. >>>>> [ WALL TIME: 63621.008634 s ] [ CPU TIME: 4376906.019437 s ] <<<<< .. * Number of selectors 26979448 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 27209312 * Number of fragmented tasks 5673 * Number of threads for PT2 72 * Memory (Gb) 11.95732572287321 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2070236185 0.204E-02 0.2028243283 0.0064135790 1440.2508 4 -154.2066788773 0.131E-02 0.2009696920 0.0063549084 1818.8948 5 -154.2075928455 0.138E-02 0.2069396011 0.0064996749 2126.1657 6 -154.2077253020 0.115E-02 0.2079784794 0.0065162068 2285.4334 7 -154.2080022821 0.103E-02 0.2086297125 0.0065992408 2546.7978 8 -154.2080018824 0.888E-03 0.2087145592 0.0065974595 2820.3189 9 -154.2081083474 0.804E-03 0.2092060999 0.0066179978 2926.0930 10 -154.2082413618 0.746E-03 0.2099312394 0.0066409997 2999.6909 11 -154.2083219341 0.618E-03 0.2100161791 0.0066731814 3075.0809 12 -154.2080706451 0.574E-03 0.2084601298 0.0066301564 3250.6348 14 -154.2081797010 0.500E-03 0.2092253464 0.0066471617 3389.5440 15 -154.2082970104 0.520E-03 0.2102553167 0.0066563206 3438.1470 17 -154.2082853934 0.470E-03 0.2100166763 0.0066589355 3520.1679 18 -154.2082304778 0.446E-03 0.2098206292 0.0066443506 3528.4419 19 -154.2081227287 0.438E-03 0.2095850108 0.0066161833 3751.0788 20 -154.2080231330 0.427E-03 0.2089623513 0.0066005251 3940.0347 22 -154.2079833358 0.412E-03 0.2089522758 0.0065848053 3988.0215 24 -154.2083106236 0.466E-03 0.2107812202 0.0066455987 4008.8716 25 -154.2083393254 0.448E-03 0.2109822065 0.0066491614 4069.5260 26 -154.2083182140 0.431E-03 0.2109216484 0.0066434491 4186.7264 27 -154.2083505310 0.415E-03 0.2112425296 0.0066452123 4276.2137 28 -154.2084114957 0.401E-03 0.2115836855 0.0066559184 4424.1813 30 -154.2084466842 0.372E-03 0.2116529210 0.0066659602 4645.1547 31 -154.2084368281 0.366E-03 0.2117413870 0.0066598512 4697.8449 33 -154.2083515611 0.346E-03 0.2113817826 0.0066401379 4756.7228 34 -154.2083703349 0.336E-03 0.2114201726 0.0066452578 4795.7638 35 -154.2083622964 0.323E-03 0.2114619619 0.0066410797 4828.1488 36 -154.2084046243 0.317E-03 0.2118128856 0.0066460954 4886.5598 37 -154.2083244688 0.315E-03 0.2114026582 0.0066304646 4913.0878 38 -154.2083783152 0.311E-03 0.2116971504 0.0066400446 4971.7357 40 -154.2085809227 0.332E-03 0.2128471832 0.0066771255 5144.4953 42 -154.2084678709 0.326E-03 0.2121358873 0.0066586963 5157.9779 43 -154.2084561904 0.318E-03 0.2120299107 0.0066573154 5176.2207 44 -154.2084825897 0.314E-03 0.2120987435 0.0066640115 5216.9052 45 -154.2085020703 0.307E-03 0.2121641866 0.0066687443 5225.4899 46 -154.2085470298 0.301E-03 0.2124923669 0.0066749850 5275.9065 47 -154.2085474157 0.294E-03 0.2125729806 0.0066726767 5294.4737 48 -154.2085400374 0.288E-03 0.2125890393 0.0066698480 5355.7821 50 -154.2084961033 0.274E-03 0.2123427166 0.0066617168 5399.7200 51 -154.2085071283 0.269E-03 0.2124859661 0.0066615437 5441.5765 53 -154.2084751842 0.262E-03 0.2123071206 0.0066553448 5523.5146 55 -154.2085344458 0.254E-03 0.2126219681 0.0066670680 5527.3848 58 -154.2084996897 0.249E-03 0.2123915123 0.0066611784 5588.5965 60 -154.2084404173 0.251E-03 0.2120616909 0.0066506494 5630.8606 61 -154.2084185318 0.248E-03 0.2118837592 0.0066484486 5653.7118 62 -154.2084206205 0.244E-03 0.2119007620 0.0066483531 5664.7897 63 -154.2083409623 0.252E-03 0.2114024102 0.0066353072 5741.1270 68 -154.2084986192 0.250E-03 0.2123932243 0.0066619445 5807.9667 70 -154.2085048115 0.243E-03 0.2124140917 0.0066632676 5822.2608 73 -154.2084287630 0.239E-03 0.2119844817 0.0066491405 5854.0962 74 -154.2084485415 0.236E-03 0.2120786963 0.0066534368 5904.9040 75 -154.2084320821 0.234E-03 0.2119611660 0.0066514104 5922.3494 76 -154.2084224569 0.231E-03 0.2119144719 0.0066492155 6004.6696 80 -154.2084098648 0.224E-03 0.2118395708 0.0066472785 6034.1330 81 -154.2085090297 0.235E-03 0.2124891670 0.0066625177 6040.3339 82 -154.2085417887 0.235E-03 0.2126739584 0.0066685423 6064.8263 84 -154.2085492079 0.229E-03 0.2127186763 0.0066697697 6130.4362 85 -154.2085305841 0.227E-03 0.2125939821 0.0066668129 6136.3115 86 -154.2085157053 0.225E-03 0.2124887262 0.0066647359 6157.7223 87 -154.2085363098 0.223E-03 0.2125907667 0.0066691052 6207.5975 89 -154.2085562222 0.219E-03 0.2127194950 0.0066726695 6219.3224 91 -154.2086384859 0.225E-03 0.2132441953 0.0066858925 6264.1828 92 -154.2086452095 0.222E-03 0.2132908168 0.0066867922 6319.5300 93 -154.2086911218 0.225E-03 0.2135318743 0.0066956994 6323.7033 96 -154.2087226710 0.218E-03 0.2137672381 0.0066995929 6390.0484 100 -154.2087584806 0.209E-03 0.2140162942 0.0067046507 6427.6270 103 -154.2087943792 0.210E-03 0.2142063419 0.0067117667 6454.5407 104 -154.2088515605 0.216E-03 0.2145714801 0.0067208505 6495.5683 105 -154.2088725081 0.215E-03 0.2146652815 0.0067252702 6524.6674 107 -154.2089167601 0.212E-03 0.2149491441 0.0067325209 6555.7835 110 -154.2089550355 0.209E-03 0.2151432286 0.0067397756 6563.6412 111 -154.2089349821 0.208E-03 0.2150123323 0.0067366361 6573.4941 112 -154.2089333315 0.206E-03 0.2149986039 0.0067364094 6632.3241 115 -154.2089144833 0.204E-03 0.2148842967 0.0067334590 6667.3848 118 -154.2089236283 0.200E-03 0.2149136251 0.0067357617 6714.1952 120 -154.2089155150 0.200E-03 0.2148442556 0.0067347814 6741.0454 123 -154.2088989170 0.198E-03 0.2147503285 0.0067318829 6785.6956 124 -154.2088807549 0.198E-03 0.2146548562 0.0067283737 6818.7878 125 -154.2088964539 0.197E-03 0.2147607345 0.0067305704 6853.3124 126 -154.2089147944 0.194E-03 0.2148598914 0.0067341040 6875.6951 127 -154.2088970025 0.193E-03 0.2147658597 0.0067306328 6889.8628 128 -154.2088975213 0.192E-03 0.2147658528 0.0067307840 6923.5980 129 -154.2088892704 0.190E-03 0.2147141063 0.0067294294 6928.1449 131 -154.2088955279 0.189E-03 0.2147148404 0.0067315657 6951.7628 134 -154.2088019501 0.186E-03 0.2141787949 0.0067146469 6958.8808 135 -154.2087938384 0.185E-03 0.2141185296 0.0067134791 6969.9264 136 -154.2087880412 0.184E-03 0.2140712637 0.0067127761 7046.0750 137 -154.2087549620 0.185E-03 0.2138643124 0.0067072032 7056.3989 138 -154.2087596954 0.184E-03 0.2138956138 0.0067079069 7065.9908 139 -154.2087708774 0.183E-03 0.2139443421 0.0067103471 7100.4118 142 -154.2087092397 0.183E-03 0.2135381535 0.0067005493 7162.1419 143 -154.2086763655 0.185E-03 0.2133509667 0.0066947920 7166.9355 146 -154.2087140932 0.185E-03 0.2135473429 0.0067022024 7186.3706 147 -154.2086891143 0.185E-03 0.2133885618 0.0066983267 7233.2288 151 -154.2087244150 0.184E-03 0.2135279539 0.0067065544 7263.3926 152 -154.2087199833 0.182E-03 0.2135187067 0.0067052803 7273.7010 153 -154.2086961576 0.183E-03 0.2133919280 0.0067007925 7326.7628 154 -154.2086842260 0.182E-03 0.2133082271 0.0066989761 7372.4303 156 -154.2086786500 0.180E-03 0.2132670806 0.0066982232 7375.4368 157 -154.2086778899 0.179E-03 0.2132583669 0.0066981636 7411.0520 159 -154.2086675941 0.178E-03 0.2132090873 0.0066959449 7430.5365 160 -154.2087351662 0.182E-03 0.2136087391 0.0067078840 7452.8959 162 -154.2087157167 0.180E-03 0.2135207016 0.0067036901 7520.3779 163 -154.2087089881 0.179E-03 0.2134738223 0.0067027183 7569.7254 169 -154.2086631542 0.175E-03 0.2132169348 0.0066944759 7577.4599 170 -154.2086527537 0.174E-03 0.2131552812 0.0066927208 7604.8830 171 -154.2086774473 0.175E-03 0.2132602494 0.0066983404 7665.3681 174 -154.2086937471 0.172E-03 0.2134005827 0.0066996262 7671.1009 175 -154.2086890910 0.171E-03 0.2133955627 0.0066982266 7686.5753 177 -154.2086787036 0.170E-03 0.2133287146 0.0066965959 7737.9119 181 -154.2086845044 0.166E-03 0.2134088284 0.0066964805 7739.4230 182 -154.2086723585 0.165E-03 0.2133449378 0.0066941466 7742.7558 184 -154.2086598906 0.164E-03 0.2132650996 0.0066921833 7750.9299 186 -154.2086294274 0.162E-03 0.2130896899 0.0066865732 7784.8909 188 -154.2086071587 0.161E-03 0.2129509473 0.0066828083 7786.4698 189 -154.2086041854 0.160E-03 0.2129434133 0.0066820103 7824.1822 190 -154.2086093908 0.159E-03 0.2129745701 0.0066828887 7835.5851 191 -154.2085936073 0.159E-03 0.2128853724 0.0066801032 7858.4680 192 -154.2086011422 0.159E-03 0.2129228958 0.0066816594 7908.0721 197 -154.2085710643 0.157E-03 0.2127354074 0.0066765830 7941.7269 201 -154.2085818733 0.154E-03 0.2127911149 0.0066786766 7966.8390 202 -154.2085816742 0.153E-03 0.2127778318 0.0066790830 7970.0551 203 -154.2085926060 0.153E-03 0.2128442828 0.0066810248 8032.9449 210 -154.2085819651 0.154E-03 0.2127833858 0.0066792872 8057.5519 212 -154.2085776627 0.153E-03 0.2127513655 0.0066786217 8100.2015 216 -154.2085725111 0.151E-03 0.2127348477 0.0066772121 8115.8739 217 -154.2085594497 0.150E-03 0.2126704718 0.0066746571 8117.1628 218 -154.2085662061 0.150E-03 0.2127207665 0.0066755044 8176.5759 224 -154.2085727230 0.148E-03 0.2127266788 0.0066774909 8227.6139 226 -154.2085767005 0.146E-03 0.2127490216 0.0066782048 8267.4439 231 -154.2085435260 0.144E-03 0.2125546311 0.0066722985 8289.5680 234 -154.2085811891 0.144E-03 0.2127710413 0.0066789738 8293.1632 235 -154.2085697888 0.144E-03 0.2126967042 0.0066771897 8363.8699 244 -154.2085523521 0.139E-03 0.2125924467 0.0066740099 8392.0839 248 -154.2085654434 0.137E-03 0.2126620298 0.0066764417 8397.5469 250 -154.2085542690 0.137E-03 0.2125902076 0.0066745578 8486.8529 258 -154.2085331700 0.134E-03 0.2124640683 0.0066711108 8535.0028 260 -154.2085322864 0.133E-03 0.2124520460 0.0066710914 8604.2996 270 -154.2085160792 0.130E-03 0.2123855450 0.0066674684 8606.3753 271 -154.2085131753 0.129E-03 0.2123745245 0.0066668060 8639.5476 272 -154.2085301964 0.130E-03 0.2124698684 0.0066698946 8650.1239 275 -154.2085250339 0.129E-03 0.2124443364 0.0066688111 8679.9789 276 -154.2085210061 0.129E-03 0.2124273778 0.0066679447 8687.0949 278 -154.2085218406 0.128E-03 0.2124328466 0.0066680663 8699.4668 280 -154.2085240037 0.127E-03 0.2124369217 0.0066686927 8706.4832 281 -154.2085375754 0.127E-03 0.2125117178 0.0066712795 8708.9319 284 -154.2085330444 0.126E-03 0.2124907755 0.0066703380 8749.4609 287 -154.2085358397 0.125E-03 0.2125051138 0.0066708427 8768.5215 292 -154.2085346073 0.123E-03 0.2124834227 0.0066710571 8775.2282 293 -154.2085299279 0.123E-03 0.2124586476 0.0066702145 8785.2978 294 -154.2085324149 0.123E-03 0.2124697127 0.0066707480 8831.2918 297 -154.2085246987 0.122E-03 0.2124257511 0.0066693873 8837.3640 299 -154.2085210842 0.121E-03 0.2124050559 0.0066688440 8898.3088 307 -154.2084922969 0.119E-03 0.2122340219 0.0066637552 8918.7643 308 -154.2084947108 0.119E-03 0.2122487521 0.0066641822 8930.3670 311 -154.2085094019 0.118E-03 0.2123410618 0.0066665653 8934.0590 312 -154.2085204261 0.118E-03 0.2124093564 0.0066683984 8985.6808 316 -154.2085033807 0.118E-03 0.2123018738 0.0066656316 8998.5309 322 -154.2085022646 0.116E-03 0.2122740999 0.0066659021 9042.2920 328 -154.2085069848 0.114E-03 0.2123196315 0.0066662652 9083.7451 335 -154.2085286577 0.114E-03 0.2124232314 0.0066708759 9115.1269 339 -154.2085149644 0.113E-03 0.2123451113 0.0066684404 9143.4734 343 -154.2085157519 0.113E-03 0.2123429951 0.0066686970 9151.0188 346 -154.2085014698 0.111E-03 0.2122760492 0.0066657638 9164.7790 349 -154.2085074123 0.111E-03 0.2123077993 0.0066669047 9173.8200 350 -154.2084993876 0.111E-03 0.2122590346 0.0066655644 9183.2229 351 -154.2084921940 0.110E-03 0.2122114786 0.0066644852 9221.4334 357 -154.2084893740 0.109E-03 0.2122133780 0.0066635912 9240.2418 359 -154.2084843215 0.108E-03 0.2121885698 0.0066625612 9296.9639 363 -154.2084930114 0.108E-03 0.2122367460 0.0066641421 9335.1010 369 -154.2085084915 0.106E-03 0.2123150700 0.0066671845 9339.4259 374 -154.2085135181 0.105E-03 0.2123561121 0.0066676906 9348.7801 380 -154.2085221053 0.104E-03 0.2124101617 0.0066691342 9393.5432 383 -154.2085122407 0.103E-03 0.2123526731 0.0066673941 9427.8148 388 -154.2085092514 0.104E-03 0.2123296149 0.0066669296 9473.7698 395 -154.2085045297 0.103E-03 0.2122845927 0.0066665762 9548.6460 406 -154.2084974977 0.103E-03 0.2122440976 0.0066653835 9570.7891 418 -154.2085398341 0.101E-03 0.2124785671 0.0066733591 9579.5158 420 -154.2085460069 0.101E-03 0.2125222470 0.0066742323 9609.7838 423 -154.2085668222 0.101E-03 0.2126484773 0.0066777322 9668.1379 440 -154.2085606564 0.981E-04 0.2125687503 0.0066778299 9669.4758 441 -154.2085536874 0.981E-04 0.2125235666 0.0066767667 9674.7798 446 -154.2085612644 0.977E-04 0.2125661488 0.0066780948 9680.7288 450 -154.2085750847 0.971E-04 0.2126362492 0.0066808063 9716.8377 454 -154.2085705511 0.965E-04 0.2126258289 0.0066795384 9754.4818 460 -154.2085853834 0.954E-04 0.2127144938 0.0066821754 9765.7714 473 -154.2085779416 0.935E-04 0.2126572677 0.0066813041 9867.9058 485 -154.2085702554 0.919E-04 0.2126133186 0.0066798491 9886.0900 496 -154.2085648224 0.895E-04 0.2125739021 0.0066790353 9887.9004 497 -154.2085626384 0.893E-04 0.2125609921 0.0066786592 9897.3880 505 -154.2085514908 0.883E-04 0.2125110405 0.0066763826 9914.5884 511 -154.2085401364 0.876E-04 0.2124462511 0.0066743531 9919.2858 512 -154.2085429165 0.874E-04 0.2124616418 0.0066748637 9942.8113 516 -154.2085372229 0.869E-04 0.2124234985 0.0066739742 9975.1634 528 -154.2085102451 0.859E-04 0.2122576304 0.0066694779 9986.3578 532 -154.2084972597 0.852E-04 0.2121862180 0.0066670460 9991.5680 534 -154.2085024638 0.850E-04 0.2122165011 0.0066679710 10002.1519 535 -154.2085015668 0.848E-04 0.2122099702 0.0066678432 10026.9360 539 -154.2084947499 0.845E-04 0.2121669102 0.0066667510 10080.9880 548 -154.2085025583 0.836E-04 0.2121999825 0.0066684369 10098.3492 559 -154.2084969565 0.822E-04 0.2121864467 0.0066669736 10142.3248 562 -154.2084999813 0.820E-04 0.2122086130 0.0066673839 10153.7719 568 -154.2084998964 0.812E-04 0.2122129558 0.0066672209 10177.4759 576 -154.2085007659 0.803E-04 0.2122302193 0.0066670101 10199.4318 584 -154.2084925470 0.797E-04 0.2121789640 0.0066656598 10205.1398 587 -154.2084944373 0.794E-04 0.2121858327 0.0066660671 10247.2179 593 -154.2084819301 0.789E-04 0.2121060315 0.0066639950 10257.1358 602 -154.2084838898 0.779E-04 0.2121172807 0.0066643408 10271.3009 606 -154.2084773335 0.776E-04 0.2120713612 0.0066633646 10300.9239 614 -154.2084693594 0.771E-04 0.2120227882 0.0066619691 10311.6759 616 -154.2084664319 0.765E-04 0.2119962149 0.0066616504 10325.1180 625 -154.2084574042 0.759E-04 0.2119439466 0.0066600758 10350.3818 634 -154.2084428342 0.753E-04 0.2118469573 0.0066578138 10356.5069 638 -154.2084372911 0.750E-04 0.2118149488 0.0066568397 10387.9118 645 -154.2084400113 0.744E-04 0.2118272127 0.0066573905 10397.8178 656 -154.2084162616 0.737E-04 0.2116847882 0.0066533340 10414.8394 662 -154.2084171999 0.725E-04 0.2116783673 0.0066537133 10453.2187 663 -154.2084202898 0.724E-04 0.2116976040 0.0066542012 10526.2964 ========== ================= =========== =============== =============== ================= n_d = 27502073 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 24.987888 GB ] [ VIRT MEM : 34.411304 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74250.731870 s ] [ CPU TIME: 5126539.227964 s ] <<<<< .. * Number of generators 26979448 .. >>>>> [ RES MEM : 24.987888 GB ] [ VIRT MEM : 34.411304 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74250.788042 s ] [ CPU TIME: 5126539.283952 s ] <<<<< .. * Number of selectors 26979448 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.9354500312317660 Summary at N_det = 27502073 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.17178802 # PT2 -0.03659675 0.00006996 # rPT2 -0.03635506 0.00006950 # # E+PT2 -154.20838477 0.00006996 # E+rPT2 -154.20814309 0.00006950 # ============ ============================= N_det = 27502073 N_states = 1 N_sop = 929916 * State 1 < S^2 > = 1.065748171972510E-011 E = -154.171788024412 Variance = 0.211495877098764 PT norm = 8.153456858561381E-002 PT2 = -3.659674885257064E-002 rPT2 = -3.635506453259994E-002 E+PT2 = -154.208384773264 +/- 6.995976503736233E-005 E+rPT2 = -154.208143088944 +/- 6.949775191410706E-005 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.413751859998 Vee = 148.523286911306 Vecp = 0.000000000000000E+000 T = 154.195207117328 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0422 -154.21284840 -0.0466 -154.21316042 -0.0496 -154.21344461 -0.0528 -154.21351759 -0.0576 -154.21298479 -0.0628 -154.21280822 -0.0681 -154.21278514 =========== =================== * Number of unique beta determinants 2353078 * Number of unique alpha determinants 2353078 .. >>>>> [ RES MEM : 28.365414 GB ] [ VIRT MEM : 38.485519 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87419.485034 s ] [ CPU TIME: 6038687.015454 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 55004191 * Number of threads for diagonalization 72 * Memory(Gb) 79.89822436496615 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1717880246 0.000000 0.157E-02 2 -154.1793025857 0.000000 0.243E-03 3 -154.1795653578 0.000000 0.294E-04 4 -154.1796108174 0.000000 0.256E-05 5 -154.1796172055 0.000000 0.486E-06 6 -154.1796185104 0.000000 0.838E-07 7 -154.1796187805 0.000000 0.202E-07 8 -154.1796188379 0.000000 0.480E-08 9 -154.1796188509 0.000000 0.113E-08 10 -154.1796188539 0.000000 0.268E-09 11 -154.1796188546 0.000000 0.712E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 84.103569 GB ] [ VIRT MEM : 101.597351 GB ] <<<<< .. .. >>>>> [ WALL TIME: 231652.941612 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 27.959301 GB ] [ VIRT MEM : 38.075359 GB ] <<<<< .. .. >>>>> [ WALL TIME: 231658.972362 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.1796188546099 * S^2 of state 1 0.1974682353315630E-10 * Saved determinants 55004191 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 26.966534 GB ] [ VIRT MEM : 33.207771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 232285.417773 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 53954189 .. >>>>> [ RES MEM : 26.966534 GB ] [ VIRT MEM : 33.207771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 232285.534624 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 53954189 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.1796188546099 .. >>>>> [ RES MEM : 36.414524 GB ] [ VIRT MEM : 42.683197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 232328.026050 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 53954189 .. >>>>> [ RES MEM : 36.414524 GB ] [ VIRT MEM : 42.683197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 232328.137699 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 53954189 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 54186509 * Number of fragmented tasks 5850 * Number of threads for PT2 72 * Memory (Gb) 14.73694633703679 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2081558319 0.989E-03 0.1701154215 0.0050252288 2514.7980 4 -154.2082254413 0.575E-03 0.1708968587 0.0050307405 3024.3306 5 -154.2080921773 0.436E-03 0.1703291544 0.0050044768 3511.6516 6 -154.2082529242 0.447E-03 0.1709368645 0.0050388791 3971.0005 7 -154.2084985528 0.535E-03 0.1724034060 0.0050807205 4292.8638 8 -154.2083679710 0.483E-03 0.1717872456 0.0050531497 4708.9838 9 -154.2082834705 0.431E-03 0.1712847611 0.0050390640 5086.1064 10 -154.2087027649 0.596E-03 0.1739197823 0.0051085992 5188.2129 11 -154.2089000297 0.570E-03 0.1748046721 0.0051506880 5192.4287 12 -154.2090799281 0.536E-03 0.1758096074 0.0051852649 5549.4907 14 -154.2091116320 0.462E-03 0.1763847686 0.0051823502 5811.0246 15 -154.2091921680 0.437E-03 0.1769599183 0.0051929598 5885.2138 16 -154.2093680215 0.459E-03 0.1780599670 0.0052217114 6002.3408 17 -154.2094440707 0.438E-03 0.1783528495 0.0052389233 6151.2290 19 -154.2095411476 0.406E-03 0.1787104334 0.0052623998 6402.7499 20 -154.2097316444 0.430E-03 0.1800118247 0.0052909796 6712.2602 21 -154.2095338431 0.455E-03 0.1788835259 0.0052558969 6774.9255 22 -154.2096724827 0.475E-03 0.1797979981 0.0052769616 6785.8316 23 -154.2097185500 0.450E-03 0.1798999250 0.0052899643 6938.8526 24 -154.2096641269 0.434E-03 0.1795798526 0.0052800337 7137.8869 26 -154.2097881865 0.436E-03 0.1803333279 0.0053011678 7169.4782 27 -154.2098002298 0.419E-03 0.1804046462 0.0053045214 7368.9540 28 -154.2097257019 0.411E-03 0.1797215778 0.0052988711 7712.5076 29 -154.2096832995 0.404E-03 0.1794509378 0.0052913362 7784.3426 30 -154.2097604418 0.392E-03 0.1797880858 0.0053076957 8017.4235 31 -154.2097442528 0.374E-03 0.1795467314 0.0053087466 8221.7654 32 -154.2096891758 0.363E-03 0.1793091121 0.0052971137 8239.1149 33 -154.2096630286 0.358E-03 0.1791077313 0.0052944447 8318.8833 34 -154.2095994446 0.353E-03 0.1787795596 0.0052821774 8453.8799 35 -154.2096049221 0.343E-03 0.1787333443 0.0052848640 8605.8846 37 -154.2096725931 0.338E-03 0.1789146418 0.0053026491 8834.5913 39 -154.2096555262 0.329E-03 0.1788316094 0.0052989720 8894.8296 41 -154.2096756780 0.340E-03 0.1788580216 0.0053050738 8952.0831 42 -154.2095661383 0.345E-03 0.1781833036 0.0052869474 9123.8384 43 -154.2095784333 0.337E-03 0.1782506754 0.0052888867 9205.8850 44 -154.2095059153 0.337E-03 0.1777583340 0.0052781888 9219.5589 45 -154.2095717642 0.336E-03 0.1781162864 0.0052900385 9256.1533 46 -154.2096015771 0.328E-03 0.1783262075 0.0052944889 9279.4428 47 -154.2095304012 0.329E-03 0.1777839745 0.0052853739 9377.8438 48 -154.2095685756 0.324E-03 0.1779832841 0.0052925847 9443.4235 49 -154.2095925340 0.311E-03 0.1781134252 0.0052970883 9458.6833 50 -154.2096413735 0.309E-03 0.1783793118 0.0053063165 9534.1939 51 -154.2097023628 0.309E-03 0.1787350063 0.0053171892 9588.0783 52 -154.2097099977 0.305E-03 0.1787940999 0.0053178017 9623.6288 53 -154.2097245511 0.300E-03 0.1788737340 0.0053200641 9663.4295 54 -154.2097287419 0.293E-03 0.1788814027 0.0053218542 9720.8619 55 -154.2097533135 0.288E-03 0.1789881994 0.0053271253 9812.5420 58 -154.2096373097 0.277E-03 0.1783315303 0.0053058742 9862.6583 60 -154.2096310397 0.270E-03 0.1782544679 0.0053057452 9880.6478 61 -154.2096721324 0.269E-03 0.1785597826 0.0053116016 9932.9032 62 -154.2096428688 0.266E-03 0.1783797289 0.0053072337 9974.2967 63 -154.2096694004 0.264E-03 0.1784398577 0.0053144812 10050.9017 65 -154.2096192052 0.260E-03 0.1781974703 0.0053042542 10124.2497 68 -154.2095528097 0.257E-03 0.1777569319 0.0052941166 10138.6446 69 -154.2096094035 0.257E-03 0.1781249394 0.0053029175 10177.2154 70 -154.2096098404 0.253E-03 0.1780904122 0.0053040440 10183.4044 71 -154.2095611818 0.254E-03 0.1778397962 0.0052947406 10263.1932 72 -154.2095177685 0.255E-03 0.1776227429 0.0052861880 10284.3694 73 -154.2095787220 0.258E-03 0.1780086830 0.0052959710 10304.1038 74 -154.2095844621 0.255E-03 0.1780616310 0.0052962088 10414.3547 76 -154.2095488483 0.249E-03 0.1778468013 0.0052903670 10461.8455 77 -154.2095697583 0.246E-03 0.1779926871 0.0052933896 10514.1063 78 -154.2095903273 0.244E-03 0.1780992607 0.0052970818 10539.8648 79 -154.2095830252 0.241E-03 0.1780467607 0.0052958141 10547.5511 80 -154.2096229505 0.241E-03 0.1782786019 0.0053029906 10626.4012 81 -154.2096192701 0.238E-03 0.1782315142 0.0053029430 10648.8099 82 -154.2095870423 0.237E-03 0.1780554062 0.0052967696 10688.1073 83 -154.2096226094 0.237E-03 0.1783183203 0.0053014364 10712.4912 84 -154.2096182994 0.236E-03 0.1783234601 0.0053005100 10759.3618 85 -154.2095984724 0.234E-03 0.1782103061 0.0052967285 10846.4649 87 -154.2095422600 0.233E-03 0.1778753583 0.0052868057 10931.3929 89 -154.2096120074 0.234E-03 0.1783552395 0.0052970126 10948.4979 90 -154.2096140460 0.232E-03 0.1783695044 0.0052972679 10963.5799 91 -154.2096258034 0.228E-03 0.1784250043 0.0052997790 11030.1054 92 -154.2096525586 0.227E-03 0.1786003437 0.0053041833 11082.1817 93 -154.2096213360 0.227E-03 0.1783992802 0.0052992613 11089.7547 94 -154.2095711693 0.228E-03 0.1780903347 0.0052909294 11127.4758 96 -154.2096026223 0.228E-03 0.1782808997 0.0052960389 11228.8232 98 -154.2096339297 0.225E-03 0.1784876142 0.0053010579 11260.0750 100 -154.2096539159 0.219E-03 0.1785988166 0.0053049106 11271.1816 101 -154.2096697614 0.218E-03 0.1787445150 0.0053062244 11281.4802 103 -154.2097089097 0.215E-03 0.1789955352 0.0053125063 11351.6022 104 -154.2097167697 0.213E-03 0.1790434316 0.0053136816 11466.0051 105 -154.2097067103 0.212E-03 0.1789811559 0.0053119328 11473.2823 106 -154.2097072407 0.210E-03 0.1789719432 0.0053122581 11485.9863 107 -154.2097015772 0.208E-03 0.1789524655 0.0053108503 11557.4826 110 -154.2096311377 0.206E-03 0.1785001743 0.0052996724 11595.2476 111 -154.2096377547 0.204E-03 0.1785156525 0.0053015273 11613.1069 112 -154.2096392012 0.202E-03 0.1785559505 0.0053009261 11623.3856 113 -154.2096335539 0.201E-03 0.1785213852 0.0052999587 11700.6269 114 -154.2096139149 0.200E-03 0.1784059340 0.0052964775 11794.9753 117 -154.2096218353 0.195E-03 0.1783933572 0.0052994369 11803.3769 118 -154.2096640515 0.198E-03 0.1786523394 0.0053065141 11863.0873 119 -154.2096786213 0.197E-03 0.1787230928 0.0053093534 11903.9729 121 -154.2096687162 0.194E-03 0.1787095260 0.0053063799 11904.9944 122 -154.2096918786 0.194E-03 0.1788466907 0.0053103568 11946.4665 123 -154.2097107428 0.193E-03 0.1789919816 0.0053127953 11993.6383 124 -154.2097125111 0.191E-03 0.1790009973 0.0053132454 12050.1507 125 -154.2097101265 0.190E-03 0.1789846003 0.0053128318 12164.6129 126 -154.2097122412 0.188E-03 0.1790194604 0.0053124911 12181.1733 128 -154.2097175983 0.186E-03 0.1790439046 0.0053134742 12345.0627 134 -154.2096887956 0.180E-03 0.1789537579 0.0053067022 12383.1321 135 -154.2097079577 0.182E-03 0.1790532988 0.0053103445 12412.1463 136 -154.2096893270 0.182E-03 0.1789530675 0.0053069233 12475.1901 138 -154.2096576102 0.181E-03 0.1787619506 0.0053015028 12562.0458 141 -154.2097165398 0.181E-03 0.1790968569 0.0053119174 12587.5197 142 -154.2096803925 0.183E-03 0.1788745000 0.0053060111 12641.4797 143 -154.2096883353 0.182E-03 0.1789021914 0.0053079723 12701.8171 146 -154.2096862980 0.178E-03 0.1789308861 0.0053062649 12725.1393 147 -154.2096935598 0.177E-03 0.1789570165 0.0053079626 12762.4413 148 -154.2096737227 0.177E-03 0.1788302590 0.0053047042 12793.8704 149 -154.2096716427 0.176E-03 0.1788210695 0.0053042137 12872.3966 152 -154.2097066175 0.173E-03 0.1789935315 0.0053114483 12920.3979 153 -154.2096878517 0.173E-03 0.1788711767 0.0053084700 12999.7826 154 -154.2096801298 0.172E-03 0.1788487432 0.0053065770 13015.4559 155 -154.2096745119 0.171E-03 0.1788215560 0.0053054906 13040.4827 156 -154.2096604277 0.171E-03 0.1787378207 0.0053030893 13122.6248 157 -154.2096486029 0.170E-03 0.1786854232 0.0053006633 13131.2917 159 -154.2096150840 0.169E-03 0.1784428580 0.0052961506 13198.5827 160 -154.2096014776 0.168E-03 0.1783567099 0.0052938433 13204.5817 161 -154.2095969485 0.167E-03 0.1783406441 0.0052927707 13207.8147 162 -154.2096154355 0.167E-03 0.1784282626 0.0052966132 13234.1916 163 -154.2096104898 0.166E-03 0.1784083832 0.0052954800 13287.9793 165 -154.2096043700 0.165E-03 0.1783597925 0.0052945498 13416.9763 169 -154.2096168158 0.162E-03 0.1784400862 0.0052967934 13447.7647 170 -154.2096274636 0.161E-03 0.1785057776 0.0052985763 13503.0758 171 -154.2096350961 0.161E-03 0.1785392870 0.0053001811 13612.4847 174 -154.2096511787 0.160E-03 0.1786396294 0.0053026651 13623.0358 175 -154.2096568445 0.159E-03 0.1786806524 0.0053034902 13659.2822 176 -154.2096452426 0.158E-03 0.1786079986 0.0053015442 13679.1931 177 -154.2096370323 0.158E-03 0.1785599944 0.0053001635 13707.9230 179 -154.2096191872 0.157E-03 0.1784452075 0.0052973100 13754.1933 181 -154.2095797204 0.156E-03 0.1781999420 0.0052906746 13780.6576 182 -154.2095800880 0.155E-03 0.1782074881 0.0052905400 13881.4189 189 -154.2095992433 0.151E-03 0.1782735548 0.0052947053 13913.5847 190 -154.2095955187 0.150E-03 0.1782324724 0.0052945021 13927.4072 191 -154.2096007448 0.150E-03 0.1782619579 0.0052954708 14006.7160 192 -154.2096079861 0.148E-03 0.1782990687 0.0052969267 14046.5247 194 -154.2095949958 0.147E-03 0.1782467176 0.0052940520 14069.5100 195 -154.2096090872 0.147E-03 0.1783052145 0.0052972127 14074.1307 196 -154.2096116201 0.146E-03 0.1783108206 0.0052979025 14076.5759 197 -154.2096017278 0.146E-03 0.1782512909 0.0052962697 14103.9386 198 -154.2095988726 0.145E-03 0.1782443213 0.0052955130 14141.7003 201 -154.2095996913 0.143E-03 0.1782800385 0.0052950227 14167.8558 203 -154.2095841430 0.142E-03 0.1781716436 0.0052927437 14250.3077 205 -154.2095677416 0.143E-03 0.1780842450 0.0052896570 14272.1948 207 -154.2095732177 0.141E-03 0.1781144479 0.0052906306 14315.8953 208 -154.2095672038 0.141E-03 0.1780723400 0.0052897997 14348.3478 213 -154.2095681072 0.140E-03 0.1780631074 0.0052904286 14424.2308 215 -154.2095702322 0.139E-03 0.1780623087 0.0052910800 14431.9344 216 -154.2095675603 0.138E-03 0.1780513369 0.0052905918 14454.5198 217 -154.2095638381 0.138E-03 0.1780301148 0.0052899151 14491.1349 218 -154.2095531605 0.138E-03 0.1779661440 0.0052880353 14547.5948 221 -154.2095394141 0.137E-03 0.1778951952 0.0052853295 14576.3997 224 -154.2095393504 0.136E-03 0.1779284314 0.0052844528 14587.3747 226 -154.2095232212 0.135E-03 0.1778488839 0.0052813411 14676.2220 228 -154.2095207784 0.134E-03 0.1778616944 0.0052803447 14699.9236 229 -154.2095121502 0.133E-03 0.1778017999 0.0052790322 14750.7295 230 -154.2094792850 0.133E-03 0.1776159219 0.0052729587 14758.1070 231 -154.2094968520 0.134E-03 0.1777096121 0.0052762398 14772.0572 232 -154.2095063509 0.134E-03 0.1777639616 0.0052779028 14822.4262 237 -154.2095291392 0.133E-03 0.1778848160 0.0052823306 14844.0705 240 -154.2095439561 0.132E-03 0.1779586008 0.0052853342 14870.5248 242 -154.2095280208 0.131E-03 0.1778756537 0.0052823309 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432 -154.2093095252 0.977E-04 0.1765624154 0.0052452231 17260.9095 433 -154.2093064973 0.975E-04 0.1765452182 0.0052446741 17345.6421 440 -154.2093125450 0.964E-04 0.1765910884 0.0052454669 17371.2850 446 -154.2093299539 0.958E-04 0.1766883826 0.0052486207 17421.5577 450 -154.2093240068 0.951E-04 0.1766461045 0.0052477886 17446.0720 452 -154.2093099882 0.943E-04 0.1765734371 0.0052450784 17484.4766 462 -154.2093225470 0.935E-04 0.1766656739 0.0052469041 17495.7667 463 -154.2093204530 0.933E-04 0.1766562540 0.0052464995 17531.3475 467 -154.2093089589 0.927E-04 0.1765793626 0.0052447568 17533.2636 473 -154.2093153980 0.917E-04 0.1766087253 0.0052460912 17651.2921 482 -154.2093201855 0.910E-04 0.1766616737 0.0052462797 17707.8875 496 -154.2093271889 0.894E-04 0.1767079987 0.0052473359 17750.5066 497 -154.2093281226 0.892E-04 0.1767204394 0.0052473422 17796.0079 511 -154.2093312770 0.881E-04 0.1767362235 0.0052480628 17840.5187 520 -154.2093418891 0.880E-04 0.1768113002 0.0052495288 17855.6896 526 -154.2093396397 0.871E-04 0.1767892591 0.0052493746 17949.3896 534 -154.2093497823 0.866E-04 0.1768629264 0.0052507390 17984.0881 535 -154.2093543698 0.866E-04 0.1768909041 0.0052515267 17997.1746 545 -154.2093630946 0.854E-04 0.1769578647 0.0052527173 18010.3997 551 -154.2093519590 0.848E-04 0.1768944854 0.0052508048 18025.9914 552 -154.2093535521 0.847E-04 0.1769018555 0.0052511106 18045.5412 553 -154.2093543266 0.845E-04 0.1769049655 0.0052513005 18132.2416 557 -154.2093556009 0.839E-04 0.1769109678 0.0052516294 18183.4056 569 -154.2093514478 0.821E-04 0.1768849478 0.0052509451 18196.3876 576 -154.2093640936 0.821E-04 0.1769572086 0.0052531875 18200.2887 577 -154.2093677947 0.821E-04 0.1769800639 0.0052537633 18249.8382 584 -154.2093858540 0.815E-04 0.1770904383 0.0052567639 18325.9177 592 -154.2093625654 0.812E-04 0.1769609393 0.0052525586 18332.3296 593 -154.2093644183 0.811E-04 0.1769746561 0.0052528048 18383.8711 601 -154.2093614066 0.808E-04 0.1769597399 0.0052522604 18396.7365 604 -154.2093610428 0.805E-04 0.1769590931 0.0052521255 18444.7528 606 -154.2093585596 0.801E-04 0.1769522399 0.0052514616 18449.5725 608 -154.2093573985 0.798E-04 0.1769429637 0.0052513160 18469.3565 611 -154.2093584063 0.799E-04 0.1769472681 0.0052514731 18616.8428 640 -154.2093480764 0.780E-04 0.1769234228 0.0052487582 18621.0936 642 -154.2093474906 0.779E-04 0.1769236119 0.0052485935 18629.9297 645 -154.2093452416 0.777E-04 0.1769156786 0.0052480680 18668.4030 653 -154.2093453789 0.775E-04 0.1769287132 0.0052478946 18670.1237 661 -154.2093435498 0.776E-04 0.1769225473 0.0052474260 18703.4175 663 -154.2093493960 0.775E-04 0.1769603447 0.0052483262 18736.0237 666 -154.2093443502 0.775E-04 0.1769291705 0.0052474484 18748.5368 670 -154.2093495945 0.771E-04 0.1769574034 0.0052483885 18754.3897 676 -154.2093530687 0.768E-04 0.1769756273 0.0052489948 18764.0627 678 -154.2093540711 0.766E-04 0.1769837812 0.0052491183 18768.0386 679 -154.2093512933 0.765E-04 0.1769658846 0.0052486856 18863.9199 690 -154.2093422062 0.757E-04 0.1768994969 0.0052474298 18865.0513 693 -154.2093464810 0.754E-04 0.1769224563 0.0052482194 18915.7979 706 -154.2093327654 0.750E-04 0.1768128638 0.0052465909 18921.3940 710 -154.2093411926 0.748E-04 0.1768536591 0.0052482789 18985.4831 714 -154.2093452489 0.747E-04 0.1768762028 0.0052489828 19033.4796 739 -154.2093349650 0.734E-04 0.1768066953 0.0052474397 19071.5376 743 -154.2093291707 0.732E-04 0.1767705617 0.0052464712 19072.8880 744 -154.2093325442 0.732E-04 0.1767921585 0.0052470192 19087.4605 746 -154.2093366393 0.731E-04 0.1768146930 0.0052477612 19126.6852 748 -154.2093353162 0.729E-04 0.1768054783 0.0052475572 19134.2930 755 -154.2093308266 0.724E-04 0.1767888402 0.0052465758 19138.9874 760 -154.2093386303 0.722E-04 0.1768332020 0.0052479589 19146.1387 761 -154.2093357031 0.722E-04 0.1768143768 0.0052474936 19167.5386 768 -154.2093388066 0.717E-04 0.1768417558 0.0052477826 19170.3103 770 -154.2093432545 0.716E-04 0.1768692790 0.0052485181 19240.2519 778 -154.2093343122 0.713E-04 0.1768271484 0.0052466931 19245.6626 786 -154.2093422825 0.708E-04 0.1768742183 0.0052480284 19257.0346 795 -154.2093486547 0.710E-04 0.1769227009 0.0052488527 19266.6646 797 -154.2093456627 0.709E-04 0.1769092811 0.0052482312 19284.4313 804 -154.2093492027 0.704E-04 0.1769359967 0.0052486570 19287.7576 805 -154.2093503961 0.704E-04 0.1769428552 0.0052488663 19329.0906 828 -154.2093483618 0.695E-04 0.1769273407 0.0052485117 19347.3646 831 -154.2093492355 0.695E-04 0.1769320591 0.0052486849 19365.9489 833 -154.2093492872 0.694E-04 0.1769316081 0.0052487165 19389.4661 834 -154.2093467567 0.694E-04 0.1769120984 0.0052483926 19475.0873 862 -154.2093514493 0.672E-04 0.1769471757 0.0052490182 19479.4746 885 -154.2093603933 0.667E-04 0.1770084983 0.0052503785 19532.8956 906 -154.2093622929 0.658E-04 0.1770308584 0.0052504411 19543.6810 909 -154.2093547178 0.657E-04 0.1769803468 0.0052492790 19563.7693 918 -154.2093518399 0.653E-04 0.1769557425 0.0052489702 19589.2485 929 -154.2093563868 0.649E-04 0.1769881271 0.0052496133 19603.0317 936 -154.2093447081 0.647E-04 0.1769139606 0.0052477073 19621.4127 937 -154.2093426995 0.647E-04 0.1769008567 0.0052473963 19626.5107 940 -154.2093379436 0.646E-04 0.1768698768 0.0052466652 19647.7238 945 -154.2093345303 0.648E-04 0.1768529680 0.0052460209 19654.0608 955 -154.2093358764 0.645E-04 0.1768564995 0.0052463561 19672.0605 958 -154.2093344881 0.645E-04 0.1768490893 0.0052460920 19706.0666 966 -154.2093313107 0.642E-04 0.1768317377 0.0052454831 19764.5016 975 -154.2093378350 0.640E-04 0.1768675624 0.0052466680 19770.6680 991 -154.2093362231 0.635E-04 0.1768582076 0.0052463818 19775.3330 1004 -154.2093339106 0.630E-04 0.1768382831 0.0052461214 19818.1855 1016 -154.2093479645 0.629E-04 0.1769263090 0.0052484167 19831.0703 1018 -154.2093473950 0.628E-04 0.1769210592 0.0052483618 19890.6518 1054 -154.2093431213 0.615E-04 0.1768918198 0.0052476878 19911.1625 1060 -154.2093446511 0.613E-04 0.1768986362 0.0052479930 19916.1516 1070 -154.2093519941 0.610E-04 0.1769514903 0.0052490761 19950.3018 1078 -154.2093476299 0.608E-04 0.1769312521 0.0052481884 19996.1273 1089 -154.2093516190 0.604E-04 0.1769566872 0.0052487958 20024.7890 1090 -154.2093538136 0.603E-04 0.1769690354 0.0052491944 20027.2427 1103 -154.2093582121 0.600E-04 0.1769851883 0.0052502068 20031.5298 1107 -154.2093560381 0.599E-04 0.1769717817 0.0052498369 20056.5481 1117 -154.2093582182 0.596E-04 0.1769890010 0.0052501098 20067.0868 1126 -154.2093576869 0.593E-04 0.1769756026 0.0052502551 20068.5628 1127 -154.2093584242 0.592E-04 0.1769817805 0.0052503468 20210.4917 ========== ================= =========== =============== =============== ================= n_d = 55004191 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 39.989891 GB ] [ VIRT MEM : 51.451187 GB ] <<<<< .. .. >>>>> [ WALL TIME: 252744.343237 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 53954189 .. >>>>> [ RES MEM : 39.989891 GB ] [ VIRT MEM : 51.451187 GB ] <<<<< .. .. >>>>> [ WALL TIME: 252744.458682 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 53954189 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.9475258194382555 Summary at N_det = 55004191 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.17961885 # PT2 -0.02976652 0.00005796 # rPT2 -0.02961091 0.00005766 # # E+PT2 -154.20938537 0.00005796 # E+rPT2 -154.20922976 0.00005766 # ============ ============================= N_det = 55004191 N_states = 1 N_sop = 1967193 * State 1 < S^2 > = 1.974682353315630E-011 E = -154.179618854610 Variance = 0.177132723525614 PT norm = 7.249348372361862E-002 PT2 = -2.976651943856437E-002 rPT2 = -2.961090509556052E-002 E+PT2 = -154.209385374048 +/- 5.796410749307357E-005 E+rPT2 = -154.209229759705 +/- 5.766108091571521E-005 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.419064770771 Vee = 148.502933624012 Vecp = 0.000000000000000E+000 T = 154.213042485198 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0364 -154.21400090 -0.0422 -154.21354351 -0.0466 -154.21350771 -0.0496 -154.21358958 -0.0528 -154.21360603 -0.0576 -154.21328159 -0.0628 -154.21311497 =========== =================== * Number of unique beta determinants 3850972 * Number of unique alpha determinants 3850972 .. >>>>> [ RES MEM : 53.925861 GB ] [ VIRT MEM : 66.942806 GB ] <<<<< .. .. >>>>> [ WALL TIME: 299366.572254 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 110008437 * Number of threads for diagonalization 72 * Memory(Gb) 108.0923696495593 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1796188554 0.000000 0.146E-02 2 -154.1867171521 0.000000 0.219E-03