Date: 05/12/2020 15:34:35 =============== 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 : pyrrole.localized Task server running : tcp://172.28.0.62:41279 * mo_num 95 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.033183 s ] [ CPU TIME: 2.173359 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.035175 s ] [ CPU TIME: 2.299192 s ] <<<<< .. * N_int 2 MO map initialized: 10399080 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.039215 s ] [ CPU TIME: 2.563368 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.049756 s ] [ CPU TIME: 3.279700 s ] <<<<< .. AO map initialized : 12753775 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011353 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056508 s ] [ CPU TIME: 3.730015 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011383 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.060083 s ] [ CPU TIME: 3.970083 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011421 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.079170 s ] [ CPU TIME: 5.253501 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.097991 s ] [ CPU TIME: 6.509082 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011646 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.102976 s ] [ CPU TIME: 6.846439 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.011646 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.104329 s ] [ CPU TIME: 6.938780 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.013119 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.251189 s ] [ CPU TIME: 16.449302 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.254966 s ] [ CPU TIME: 16.706459 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.013283 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.269458 s ] [ CPU TIME: 17.682634 s ] <<<<< .. .. >>>>> [ RES MEM : 0.013294 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.272475 s ] [ CPU TIME: 17.888549 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.121457 0.331670 C 6.000000 0.000000 -1.121457 0.331670 C 6.000000 0.000000 0.712108 -0.981660 C 6.000000 0.000000 -0.712108 -0.981660 N 7.000000 0.000000 0.000000 1.116217 H 1.000000 0.000000 0.000000 2.118071 H 1.000000 0.000000 2.104265 0.766408 H 1.000000 0.000000 -2.104265 0.766408 H 1.000000 0.000000 1.358539 -1.840675 H 1.000000 0.000000 -1.358539 -1.840675 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 79.6760711669922 MB Number of AO integrals : 6724568 cpu time : 256.912249000000 s wall time : 4.11916089057922 s ( x 62.3700447310942 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.098827 GB ] [ VIRT MEM : 5.154263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.248511 s ] [ CPU TIME: 264.317831 s ] <<<<< .. Buffers : 29.57607 MB / core 5.000000 % in 4.13512706756592 s 116.679328918457 MB Molecular integrals provided: Size of MO map 116.702827453613 MB Number of MO integrals: 6098072 cpu time : 320.764738000000 s wall time : 5.08996415138245 s ( x 63.0190564137627 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.701355 GB ] [ VIRT MEM : 5.826534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.329487 s ] [ CPU TIME: 585.734179 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.701355 GB ] [ VIRT MEM : 5.826534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.340922 s ] [ CPU TIME: 586.544630 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 83884245 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.326447 GB ] [ VIRT MEM : 6.451538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.823631 s ] [ CPU TIME: 598.515134 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.326447 GB ] [ VIRT MEM : 6.451538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.824252 s ] [ CPU TIME: 598.515594 s ] <<<<< .. .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 3.826271 GB ] [ VIRT MEM : 8.951542 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.196006 s ] [ CPU TIME: 601.878849 s ] <<<<< .. .. >>>>> [ RES MEM : 3.826511 GB ] [ VIRT MEM : 8.951542 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.265844 s ] [ CPU TIME: 605.617834 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 3.826511 GB ] [ VIRT MEM : 8.951542 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.266633 s ] [ CPU TIME: 605.674935 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 3.827000 GB ] [ VIRT MEM : 11.451546 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.267774 s ] [ CPU TIME: 605.749628 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.270005 s ] [ CPU TIME: 605.905994 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.270776 s ] [ CPU TIME: 605.961304 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.272631 s ] [ CPU TIME: 606.093096 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 3.836567 GB ] [ VIRT MEM : 11.463287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.273477 s ] [ CPU TIME: 606.153536 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 4.550022 GB ] [ VIRT MEM : 13.351082 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.755983 s ] [ CPU TIME: 635.799028 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 4.550022 GB ] [ VIRT MEM : 13.351082 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.785357 s ] [ CPU TIME: 636.444840 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 4.552906 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.813646 s ] [ CPU TIME: 638.330027 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 4.552906 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.814874 s ] [ CPU TIME: 638.416136 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 4.553539 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.842810 s ] [ CPU TIME: 639.137402 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 4.553539 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.845012 s ] [ CPU TIME: 639.291690 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.863699 s ] [ CPU TIME: 640.600928 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.864586 s ] [ CPU TIME: 640.663361 s ] <<<<< .. .. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.876727 s ] [ CPU TIME: 641.511509 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.877556 s ] [ CPU TIME: 641.569806 s ] <<<<< .. .. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.877919 s ] [ CPU TIME: 641.595676 s ] <<<<< .. * Nuclear repulsion energy 161.2755758544908 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 4.553722 GB ] [ VIRT MEM : 13.417301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.888063 s ] [ CPU TIME: 642.304265 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 9.241173 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.853744 s ] [ CPU TIME: 657.700167 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 9.241173 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.854423 s ] [ CPU TIME: 657.700658 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 9.241173 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.862154 s ] [ CPU TIME: 657.701327 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 9.241402 GB ] [ VIRT MEM : 18.104820 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.880758 s ] [ CPU TIME: 657.743025 s ] <<<<< .. * Energy of state 1 -208.8274218713062 * 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 : 9.241856 GB ] [ VIRT MEM : 23.105091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.391119 s ] [ CPU TIME: 675.415385 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 23.105091 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.392048 s ] [ CPU TIME: 675.481080 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 26.230099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.393664 s ] [ CPU TIME: 675.594757 s ] <<<<< .. .. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 26.230099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.394061 s ] [ CPU TIME: 675.622871 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 9.241856 GB ] [ VIRT MEM : 26.230099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.394441 s ] [ CPU TIME: 675.649990 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -208.8274218713062 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of virtual MOs 0 * Number of active MOs 90 Active MOs: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 9.243923 GB ] [ VIRT MEM : 33.105217 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.742959 s ] [ CPU TIME: 693.195663 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 9.243248 GB ] [ VIRT MEM : 33.105217 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.267419 s ] [ CPU TIME: 706.441915 s ] <<<<< .. .. >>>>> [ RES MEM : 9.243248 GB ] [ VIRT MEM : 33.105217 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.242338 s ] [ CPU TIME: 737.253411 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.243279 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.351993 s ] [ CPU TIME: 739.226604 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.2250047640542216E-02 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -208.82742187 # PT2 -0.62735499 0.00000000 # rPT2 -0.53132500 0.00000000 # # E+PT2 -209.45477687 0.00000000 # E+rPT2 -209.35874687 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -208.827421871306 Variance = 2.29443166924782 PT norm = 0.425131536683903 PT2 = -0.627354994846997 rPT2 = -0.531325001786831 E+PT2 = -209.454776866153 +/- 0.000000000000000E+000 E+rPT2 = -209.358746873093 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 9.243279 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.353807 s ] [ CPU TIME: 739.356784 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 161.275575854491 Ven = -810.058171854217 Vee = 231.185390032182 Vecp = 0.000000000000000E+000 T = 208.769784096238 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 9.243313 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.422851 s ] [ CPU TIME: 744.241434 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 9.243313 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.440649 s ] [ CPU TIME: 745.494459 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 9.243313 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.444051 s ] [ CPU TIME: 745.729192 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 9.243729 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< .. .. >>>>> [ WALL TIME: 36.448316 s ] [ CPU TIME: 792.230391 s ] <<<<< .. * Energy of state 1 -208.8586920981080 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.243900 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.005236 s ] [ CPU TIME: 813.122551 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 9.243900 GB ] [ VIRT MEM : 33.105221 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.005621 s ] [ CPU TIME: 813.150804 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -208.8586920981080 .. >>>>> [ RES MEM : 12.681313 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42.713541 s ] [ CPU TIME: 844.626383 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 12.681313 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 42.713859 s ] [ CPU TIME: 844.626650 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 5 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4932375065982342E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 4 -209.4465648759 0.00 2.1886356982 0.1668771052 0.3555 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.681423 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.316815 s ] [ CPU TIME: 891.563196 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 12.681423 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53.317115 s ] [ CPU TIME: 891.563447 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5633765253928816E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -208.85869210 # PT2 -0.58787278 0.00000000 # rPT2 -0.50380008 0.00000000 # # E+PT2 -209.44656488 0.00000000 # E+rPT2 -209.36249218 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -208.858692098108 Variance = 2.18863569816802 PT norm = 0.408505942664104 PT2 = -0.587872777760325 rPT2 = -0.503800078984026 E+PT2 = -209.446564875868 +/- 0.000000000000000E+000 E+rPT2 = -209.362492177092 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.275575854491 Ven = -810.098481001099 Vee = 231.139558416770 Vecp = 0.000000000000000E+000 T = 208.824654631730 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5313 -209.43104403 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 12.681431 GB ] [ VIRT MEM : 36.542732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 58.566114 s ] [ CPU TIME: 943.080786 s ] <<<<< .. * Energy of state 1 -208.8922658105512 * S^2 of state 1 0.000000000000000 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 10 * Number of unique alpha determinants 10 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.116950 s ] [ CPU TIME: 963.723990 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60.117333 s ] [ CPU TIME: 963.752132 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -208.8922658105512 .. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.756845 s ] [ CPU TIME: 993.173138 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 12.681610 GB ] [ VIRT MEM : 36.542770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.757131 s ] [ CPU TIME: 993.173384 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1