Date: 10/12/2020 11:20:56 =============== 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 : triazine.localized Task server running : tcp://172.28.0.37:41279 * mo_num 99 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.039340 s ] [ CPU TIME: 2.708473 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.052180 s ] [ CPU TIME: 3.578891 s ] <<<<< .. * N_int 2 MO map initialized: 12253725 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.055673 s ] [ CPU TIME: 3.818103 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.057616 s ] [ CPU TIME: 3.951819 s ] <<<<< .. AO map initialized : 15487395 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011379 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064903 s ] [ CPU TIME: 4.436368 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011410 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.068300 s ] [ CPU TIME: 4.661387 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.073775 s ] [ CPU TIME: 4.995585 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011490 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077901 s ] [ CPU TIME: 5.235334 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011673 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.082842 s ] [ CPU TIME: 5.575759 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.011673 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.084138 s ] [ CPU TIME: 5.666754 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.013145 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.223160 s ] [ CPU TIME: 13.647879 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.013283 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.226537 s ] [ CPU TIME: 13.871827 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.013309 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.230797 s ] [ CPU TIME: 14.152584 s ] <<<<< .. .. >>>>> [ RES MEM : 0.013321 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.233572 s ] [ CPU TIME: 14.336788 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 -1.118759 -0.645916 C 6.000000 0.000000 0.000000 1.291831 C 6.000000 0.000000 1.118759 -0.645916 N 7.000000 0.000000 -1.188663 0.686275 N 7.000000 0.000000 1.188663 0.686275 N 7.000000 0.000000 0.000000 -1.372550 H 1.000000 0.000000 2.054778 -1.186327 H 1.000000 0.000000 -2.054778 -1.186327 H 1.000000 0.000000 0.000000 2.372653 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 93.1132259368896 MB Number of AO integrals : 8075751 cpu time : 333.766179000000 s wall time : 5.30673503875732 s ( x 62.8948263974675 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.112225 GB ] [ VIRT MEM : 5.167946 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.416352 s ] [ CPU TIME: 339.879232 s ] <<<<< .. Buffers : 34.05917 MB / core 42.85714 % in 3.98914504051208 s 132.145729064941 MB Molecular integrals provided: Size of MO map 143.590488433838 MB Number of MO integrals: 7476732 cpu time : 345.694750000000 s wall time : 5.63186812400818 s ( x 61.3818971588366 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.753628 GB ] [ VIRT MEM : 5.877384 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.025598 s ] [ CPU TIME: 685.313829 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.753628 GB ] [ VIRT MEM : 5.877384 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.062252 s ] [ CPU TIME: 687.910101 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 83886078 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.378468 GB ] [ VIRT MEM : 6.502876 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.545835 s ] [ CPU TIME: 699.323460 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.378468 GB ] [ VIRT MEM : 6.502876 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11.546513 s ] [ CPU TIME: 699.323937 s ] <<<<< .. .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 3.878544 GB ] [ VIRT MEM : 9.003368 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.946704 s ] [ CPU TIME: 702.715520 s ] <<<<< .. .. >>>>> [ RES MEM : 3.878784 GB ] [ VIRT MEM : 9.003368 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.991482 s ] [ CPU TIME: 704.447670 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 3.878784 GB ] [ VIRT MEM : 9.003368 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.992289 s ] [ CPU TIME: 704.505477 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 3.879028 GB ] [ VIRT MEM : 11.503860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.993271 s ] [ CPU TIME: 704.574666 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 3.889599 GB ] [ VIRT MEM : 11.517559 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.995598 s ] [ CPU TIME: 704.737757 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 3.889599 GB ] [ VIRT MEM : 11.517559 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.996370 s ] [ CPU TIME: 704.792914 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 3.889599 GB ] [ VIRT MEM : 11.517559 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.998087 s ] [ CPU TIME: 704.915033 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 3.889599 GB ] [ VIRT MEM : 11.517559 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.998866 s ] [ CPU TIME: 704.970814 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 4.750465 GB ] [ VIRT MEM : 13.407032 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.541474 s ] [ CPU TIME: 738.758529 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 4.750465 GB ] [ VIRT MEM : 13.407032 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.562413 s ] [ CPU TIME: 739.302617 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 4.753506 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.598976 s ] [ CPU TIME: 741.662345 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 4.753506 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.600216 s ] [ CPU TIME: 741.746445 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 4.753708 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.639663 s ] [ CPU TIME: 742.820433 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 4.753708 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.641973 s ] [ CPU TIME: 742.977234 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.653826 s ] [ CPU TIME: 743.794803 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.654647 s ] [ CPU TIME: 743.851730 s ] <<<<< .. .. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.666657 s ] [ CPU TIME: 744.678666 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.667429 s ] [ CPU TIME: 744.732983 s ] <<<<< .. .. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.667796 s ] [ CPU TIME: 744.758289 s ] <<<<< .. * Nuclear repulsion energy 212.1077264643031 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.706631 s ] [ CPU TIME: 747.431868 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 9.441418 GB ] [ VIRT MEM : 18.163212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.757797 s ] [ CPU TIME: 765.172875 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 9.441418 GB ] [ VIRT MEM : 18.163212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.758453 s ] [ CPU TIME: 765.173344 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 9.441418 GB ] [ VIRT MEM : 18.163212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.777001 s ] [ CPU TIME: 765.174104 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 9.441418 GB ] [ VIRT MEM : 18.163212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 19.798233 s ] [ CPU TIME: 765.214669 s ] <<<<< .. * Energy of state 1 -278.7163416383639 * 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 : 9.442802 GB ] [ VIRT MEM : 23.165436 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.312508 s ] [ CPU TIME: 782.180950 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 9.442802 GB ] [ VIRT MEM : 23.165436 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.313412 s ] [ CPU TIME: 782.244928 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 9.442978 GB ] [ VIRT MEM : 26.291420 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.315225 s ] [ CPU TIME: 782.366421 s ] <<<<< .. .. >>>>> [ RES MEM : 9.442978 GB ] [ VIRT MEM : 26.291420 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.315667 s ] [ CPU TIME: 782.396483 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 9.442978 GB ] [ VIRT MEM : 26.291420 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.316054 s ] [ CPU TIME: 782.425292 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.7163416383639 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of virtual MOs 0 * Number of active MOs 93 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 9.445004 GB ] [ VIRT MEM : 33.168976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.045308 s ] [ CPU TIME: 800.102237 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 9.444599 GB ] [ VIRT MEM : 33.168976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.690430 s ] [ CPU TIME: 813.867459 s ] <<<<< .. .. >>>>> [ RES MEM : 9.444599 GB ] [ VIRT MEM : 33.168976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.676993 s ] [ CPU TIME: 845.170692 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 : 9.444633 GB ] [ VIRT MEM : 33.168983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.716757 s ] [ CPU TIME: 846.556671 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.1546079173420024E-02 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.71634164 # PT2 -0.76479615 0.00000000 # rPT2 -0.63338504 0.00000000 # # E+PT2 -279.48113779 0.00000000 # E+rPT2 -279.34972667 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -278.716341638364 Variance = 2.93002601103138 PT norm = 0.455493459448599 PT2 = -0.764796147443100 rPT2 = -0.633385035824984 E+PT2 = -279.481137785807 +/- 0.000000000000000E+000 E+rPT2 = -279.349726674189 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 9.444633 GB ] [ VIRT MEM : 33.168983 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.718548 s ] [ CPU TIME: 846.685017 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 212.107726464303 Ven = -1076.16889298279 Vee = 306.806671516454 Vecp = 0.000000000000000E+000 T = 278.538153363671 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 9.446724 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.760848 s ] [ CPU TIME: 849.677307 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 9.446724 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.764225 s ] [ CPU TIME: 849.910438 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 9.446724 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.767318 s ] [ CPU TIME: 850.122199 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 9.446964 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.784890 s ] [ CPU TIME: 896.608903 s ] <<<<< .. * Energy of state 1 -278.7479282210147 * 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 : 9.447140 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.257729 s ] [ CPU TIME: 913.817286 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 9.447140 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.258113 s ] [ CPU TIME: 913.845415 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.7479282210147 .. >>>>> [ RES MEM : 12.884552 GB ] [ VIRT MEM : 36.631397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.013554 s ] [ CPU TIME: 945.985287 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 12.884552 GB ] [ VIRT MEM : 36.631397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45.013871 s ] [ CPU TIME: 945.985553 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) 0.5348653905093670E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 4 -279.4722837037 0.00 2.8171835996 0.1941203242 0.4077 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.884735 GB ] [ VIRT MEM : 36.631397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.678307 s ] [ CPU TIME: 994.938868 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 12.884735 GB ] [ VIRT MEM : 36.631397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.678596 s ] [ CPU TIME: 994.939105 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 0.4803565989232372E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.74792822 # PT2 -0.72435548 0.00000000 # rPT2 -0.60660175 0.00000000 # # E+PT2 -279.47228370 0.00000000 # E+rPT2 -279.35452997 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -278.747928221015 Variance = 2.81718359960424 PT norm = 0.440590880757549 PT2 = -0.724355482721753 rPT2 = -0.606601753640667 E+PT2 = -279.472283703736 +/- 0.000000000000000E+000 E+rPT2 = -279.354529974655 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726464303 Ven = -1076.20399744628 Vee = 306.756565872101 Vecp = 0.000000000000000E+000 T = 278.591776888864 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6334 -279.46331763 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 12.884743 GB ] [ VIRT MEM : 36.631397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59.888606 s ] [ CPU TIME: 1043.665471 s ] <<<<< .. * Energy of state 1 -278.7835721671154 * 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 : 12.884914 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.547534 s ] [ CPU TIME: 1073.999375 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 12.884914 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.547936 s ] [ CPU TIME: 1074.028503 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.7835721671154 .. >>>>> [ RES MEM : 12.884914 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.194537 s ] [ CPU TIME: 1104.063281 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 12.884914 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.194786 s ] [ CPU TIME: 1104.063520 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) 0.5402806028723717E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 9 -279.4669603275 0.00 2.7014491344 0.1807907897 0.5009 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.885193 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74.011967 s ] [ CPU TIME: 1154.173747 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 12.885193 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74.012253 s ] [ CPU TIME: 1154.173982 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 0.1027163009747807 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.78357217 # PT2 -0.68338816 0.00000000 # rPT2 -0.57875465 0.00000000 # # E+PT2 -279.46696033 0.00000000 # E+rPT2 -279.36232682 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -278.783572167115 Variance = 2.70144913443572 PT norm = 0.425195001970368 PT2 = -0.683388160395708 rPT2 = -0.578754650151868 E+PT2 = -279.466960327511 +/- 0.000000000000000E+000 E+rPT2 = -279.362326817267 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726464303 Ven = -1076.25017731187 Vee = 306.709019924236 Vecp = 0.000000000000000E+000 T = 278.649858756213 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6066 -279.52437092 -0.6334 -279.49555272 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 12.885193 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< .. .. >>>>> [ WALL TIME: 79.212888 s ] [ CPU TIME: 1202.473475 s ] <<<<< .. * Energy of state 1 -278.8055139876268 * S^2 of state 1 0.000000000000000 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 20 * Number of unique alpha determinants 20 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.885303 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80.737037 s ] [ CPU TIME: 1221.339010 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 12.885303 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80.737420 s ] [ CPU TIME: 1221.366583 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.8055139876268 .. >>>>> [ RES MEM : 12.885303 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83.378319 s ] [ CPU TIME: 1251.006762 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 12.885303 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83.378605 s ] [ CPU TIME: 1251.006996 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 20 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5511110275983810E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 19 -279.4617493219 0.00 2.6251327624 0.1716396511 0.4584 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.885540 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.405773 s ] [ CPU TIME: 1302.728216 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 12.885540 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.406063 s ] [ CPU TIME: 1302.728455 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1360409323893081 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.80551399 # PT2 -0.65623533 0.00000000 # rPT2 -0.56009997 0.00000000 # # E+PT2 -279.46174932 0.00000000 # E+rPT2 -279.36561396 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -278.805513987627 Variance = 2.62513276237070 PT norm = 0.414294160092646 PT2 = -0.656235334301823 rPT2 = -0.560099970748742 E+PT2 = -279.461749321929 +/- 0.000000000000000E+000 E+rPT2 = -279.365613958376 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726464303 Ven = -1076.22504180194 Vee = 306.653350466480 Vecp = 0.000000000000000E+000 T = 278.658450883527 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5788 -279.46430918 -0.6066 -279.50139063 -0.6334 -279.49159572 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 12.885906 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97.641957 s ] [ CPU TIME: 1365.141047 s ] <<<<< .. * Energy of state 1 -278.8359865891892 * S^2 of state 1 0.4588951797090352E-28 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 34 * Number of unique alpha determinants 34 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.886024 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99.128328 s ] [ CPU TIME: 1389.054629 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 12.886024 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 99.128726 s ] [ CPU TIME: 1389.083322 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.8359865891892 .. >>>>> [ RES MEM : 12.886024 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.797850 s ] [ CPU TIME: 1426.086808 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 12.886024 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.798136 s ] [ CPU TIME: 1426.087046 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 40 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5727718770503998E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 39 -279.4571713993 0.00 2.5283947487 0.1597438241 0.6103 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.886429 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 111.315227 s ] [ CPU TIME: 1502.205320 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 12.886429 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< .. .. >>>>> [ WALL TIME: 111.315519 s ] [ CPU TIME: 1502.205559 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1813679952456710 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.83598659 # PT2 -0.62118481 0.00000000 # rPT2 -0.53562243 0.00000000 # # E+PT2 -279.45717140 0.00000000 # E+rPT2 -279.37160902 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 4.588951797090352E-029 E = -278.835986589189 Variance = 2.52839474869549 PT norm = 0.399679651876043 PT2 = -0.621184810085016 rPT2 = -0.535622434165021 E+PT2 = -279.457171399274 +/- 0.000000000000000E+000 E+rPT2 = -279.371609023354 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726464303 Ven = -1076.18701061933 Vee = 306.568520273726 Vecp = 0.000000000000000E+000 T = 278.674777292111 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5601 -279.50279425 -0.5788 -279.48747648 -0.6066 -279.49854414 -0.6334 -279.49301721 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 12.887329 GB ] [ VIRT MEM : 36.643421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 117.164844 s ] [ CPU TIME: 1584.413779 s ] <<<<< .. * Energy of state 1 -278.8774023006889 * S^2 of state 1 0.7562558126803762E-02 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 55 * Number of unique alpha determinants 55 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.887592 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< .. .. >>>>> [ WALL TIME: 118.664329 s ] [ CPU TIME: 1608.725116 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 12.887592 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< .. .. >>>>> [ WALL TIME: 118.664744 s ] [ CPU TIME: 1608.754654 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.8774023006889 .. >>>>> [ RES MEM : 12.887592 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.338857 s ] [ CPU TIME: 1645.696338 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 12.887592 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.339150 s ] [ CPU TIME: 1645.696580 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 80 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6160935759544373E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 77 -279.4562906996 0.00 2.4069980879 0.1462754651 0.9915 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.890835 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.243262 s ] [ CPU TIME: 1751.785824 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 12.890835 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.243553 s ] [ CPU TIME: 1751.786063 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2406900821225658 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.87740230 # PT2 -0.57888840 0.00000000 # rPT2 -0.50501683 0.00000000 # # E+PT2 -279.45629070 0.00000000 # E+rPT2 -279.38241913 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 7.562558126803762E-003 E = -278.877402300689 Variance = 2.40699808785685 PT norm = 0.382459756230524 PT2 = -0.578888398903097 rPT2 = -0.505016827551534 E+PT2 = -279.456290699592 +/- 0.000000000000000E+000 E+rPT2 = -279.382419128240 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726464303 Ven = -1076.20644611956 Vee = 306.507405971845 Vecp = 0.000000000000000E+000 T = 278.713911382720 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5356 -279.56079445 -0.5601 -279.53705619 -0.5788 -279.51976221 -0.6066 -279.51567515 -0.6334 -279.50716894 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 12.892952 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.251093 s ] [ CPU TIME: 1827.368391 s ] <<<<< .. * Energy of state 1 -278.9254587042711 * S^2 of state 1 0.1163857481024207E-01 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 88 * Number of unique alpha determinants 88 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.893082 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< .. .. >>>>> [ WALL TIME: 139.635556 s ] [ CPU TIME: 1857.725248 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 12.893082 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< .. .. >>>>> [ WALL TIME: 139.635965 s ] [ CPU TIME: 1857.755196 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.9254587042711 .. >>>>> [ RES MEM : 12.893082 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< .. .. >>>>> [ WALL TIME: 142.649721 s ] [ CPU TIME: 1900.945103 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 12.893082 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< .. .. >>>>> [ WALL TIME: 142.650008 s ] [ CPU TIME: 1900.945339 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 160 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7027369737625122E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 13 -279.4271804275 0.228E-01 2.3051939671 0.1191032094 1.0123 154 -279.4519547867 0.00 2.2548081111 0.1294196783 1.6372 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.893764 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.360288 s ] [ CPU TIME: 2044.787165 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 12.893764 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< .. .. >>>>> [ WALL TIME: 153.360575 s ] [ CPU TIME: 2044.787402 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3086726075692903 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.92545870 # PT2 -0.52649608 0.00000000 # rPT2 -0.46616514 0.00000000 # # E+PT2 -279.45195479 0.00000000 # E+rPT2 -279.39162384 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 1.163857481024207E-002 E = -278.925458704271 Variance = 2.25480811108376 PT norm = 0.359749465953303 PT2 = -0.526496082468516 rPT2 = -0.466165140032434 E+PT2 = -279.451954786740 +/- 0.000000000000000E+000 E+rPT2 = -279.391623844304 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726464303 Ven = -1076.24006996733 Vee = 306.439248241122 Vecp = 0.000000000000000E+000 T = 278.767636557638 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5050 -279.50206738 -0.5356 -279.52548355 -0.5601 -279.52434894 -0.5788 -279.51788408 -0.6066 -279.51593592 -0.6334 -279.51042762 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 12.901707 GB ] [ VIRT MEM : 36.643833 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158.734877 s ] [ CPU TIME: 2111.034266 s ] <<<<< .. * Energy of state 1 -278.9779021998268 * S^2 of state 1 0.1826643403831269E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 139 * Number of unique alpha determinants 138 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.901894 GB ] [ VIRT MEM : 36.643833 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160.227230 s ] [ CPU TIME: 2135.279712 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 12.901894 GB ] [ VIRT MEM : 36.643833 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160.227615 s ] [ CPU TIME: 2135.307899 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -278.9779021998268 .. >>>>> [ RES MEM : 12.901894 GB ] [ VIRT MEM : 36.643833 GB ] <<<<< .. .. >>>>> [ WALL TIME: 162.887938 s ] [ CPU TIME: 2172.191104 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 12.901894 GB ] [ VIRT MEM : 36.643833 GB ] <<<<< .. .. >>>>> [ WALL TIME: 162.888223 s ] [ CPU TIME: 2172.191339 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 320 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8760237693786621E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.3592256921 0.105 1.8322907005 0.0867426942 1.0525 218 -279.4501729916 0.297E-02 2.0855708073 0.1133982179 2.0896 313 -279.4520142607 0.00 2.0893857971 0.1138470619 2.6703 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.902187 GB ] [ VIRT MEM : 36.643894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174.239166 s ] [ CPU TIME: 2399.081536 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 12.902187 GB ] [ VIRT MEM : 36.643894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174.239462 s ] [ CPU TIME: 2399.081778 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3797279336791057 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -278.97790220 # PT2 -0.47411206 0.00000000 # rPT2 -0.42565275 0.00000000 # # E+PT2 -279.45201426 0.00000000 # E+rPT2 -279.40355495 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 1.826643403831269E-002 E = -278.977902199827 Variance = 2.08938579705524 PT norm = 0.337412302519108 PT2 = -0.474112060918767 rPT2 = -0.425652746359768 E+PT2 = -279.452014260745 +/- 0.000000000000000E+000 E+rPT2 = -279.403554946187 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726464303 Ven = -1076.25170980805 Vee = 306.362148164817 Vecp = 0.000000000000000E+000 T = 278.803932979101 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4662 -279.52891180 -0.5050 -279.51662528 -0.5356 -279.52447530 -0.5601 -279.52405505 -0.5788 -279.52020931 -0.6066 -279.51856116 -0.6334 -279.51444661 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 12.914177 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 180.361716 s ] [ CPU TIME: 2482.541747 s ] <<<<< .. * Energy of state 1 -279.0448567576411 * S^2 of state 1 0.1735600537973479E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 231 * Number of unique alpha determinants 230 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.914185 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 182.200278 s ] [ CPU TIME: 2513.395263 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 12.914185 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 182.200666 s ] [ CPU TIME: 2513.423211 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -279.0448567576411 .. >>>>> [ RES MEM : 12.914185 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185.222811 s ] [ CPU TIME: 2556.630108 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 12.914185 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185.223123 s ] [ CPU TIME: 2556.630368 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 640 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1222597360610962E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.3542094244 0.104 1.5227026915 0.0697215609 1.6250 263 -279.4541754253 0.484E-02 1.8727620652 0.0951806967 2.6315 414 -279.4530918429 0.391E-02 1.8798692351 0.0945913543 3.6368 571 -279.4546840438 0.330E-02 1.8869138942 0.0949622181 4.6401 627 -279.4551304577 0.00 1.8876236951 0.0952171363 4.9825 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.915394 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 199.292750 s ] [ CPU TIME: 2949.737618 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 12.915394 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 199.293045 s ] [ CPU TIME: 2949.737861 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4664829125781957 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.04485676 # PT2 -0.41027370 0.00000000 # rPT2 -0.37460489 0.00000000 # # E+PT2 -279.45513046 0.00000000 # E+rPT2 -279.41946165 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 1.735600537973479E-002 E = -279.044856757641 Variance = 1.88762369509686 PT norm = 0.308572740739911 PT2 = -0.410273700049567 rPT2 = -0.374604894719976 E+PT2 = -279.455130457691 +/- 0.000000000000000E+000 E+rPT2 = -279.419461652361 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.107726464303 Ven = -1076.25296016851 Vee = 306.263814057919 Vecp = 0.000000000000000E+000 T = 278.836562888651 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4257 -279.53618997 -0.4662 -279.53336309 -0.5050 -279.52592909 -0.5356 -279.52807432 -0.5601 -279.52718732 -0.5788 -279.52438914 -0.6066 -279.52274879 =========== =================== * Number of unique alpha determinants 368 * Number of unique beta determinants 368 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 12.915512 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.286306 s ] [ CPU TIME: 3024.805748 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 12.915512 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.287594 s ] [ CPU TIME: 3024.881276 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 12.915512 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.288683 s ] [ CPU TIME: 3024.957819 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 12.915512 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.289434 s ] [ CPU TIME: 3025.011260 s ] <<<<< .. .. >>>>> [ RES MEM : 12.915512 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.289794 s ] [ CPU TIME: 3025.036643 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 72 * Memory(Gb) 0.2909246832132339E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.0451152732 0.017527 0.159E-01 2 -279.1117037708 0.015961 0.277E-03 3 -279.1129698606 0.016071 0.240E-04 4 -279.1130892065 0.015865 0.234E-05 5 -279.1130997153 0.015841 0.153E-06 6 -279.1131004020 0.015842 0.746E-08 7 -279.1131004361 0.015841 0.357E-09 8 -279.1131004378 0.015842 0.209E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 12.916695 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.319344 s ] [ CPU TIME: 3027.126542 s ] <<<<< .. .. >>>>> [ RES MEM : 12.916695 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 205.319743 s ] [ CPU TIME: 3027.154940 s ] <<<<< .. * Energy of state 1 -279.1131004378348 * S^2 of state 1 0.1584212643921410E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.916843 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.444899 s ] [ CPU TIME: 3058.555827 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 12.916843 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.445285 s ] [ CPU TIME: 3058.584151 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 52 * pt2_n_tasks_max 1 * PT2 Energy denominator -279.1131004378348 .. >>>>> [ RES MEM : 12.916843 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 212.493221 s ] [ CPU TIME: 3101.852228 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 12.916843 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< .. .. >>>>> [ WALL TIME: 212.493512 s ] [ CPU TIME: 3101.852468 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 52 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1915896534919739E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.4609240527 0.254E-03 1.6745807931 0.0780329184 2.4317 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.914555 GB ] [ VIRT MEM : 36.807438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 224.769615 s ] [ CPU TIME: 3352.320864 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 12.914555 GB ] [ VIRT MEM : 36.807438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 224.769922 s ] [ CPU TIME: 3352.321118 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 52 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5509565491985748 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.11310044 # PT2 -0.34773864 0.00027986 # rPT2 -0.32257151 0.00025960 # # E+PT2 -279.46083908 0.00027986 # E+rPT2 -279.43567195 0.00025960 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 1.584212643921410E-002 E = -279.113100437835 Variance = 1.67401751802959 PT norm = 0.279321155717854 PT2 = -0.347738641349843 rPT2 = -0.322571512576425 E+PT2 = -279.460839079185 +/- 2.798585446777500E-004 E+rPT2 = -279.435671950411 +/- 2.596041490060292E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726464303 Ven = -1076.24274883325 Vee = 306.158183889732 Vecp = 0.000000000000000E+000 T = 278.863738041381 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3746 -279.53616475 -0.4257 -279.53617605 -0.4662 -279.53472490 -0.5050 -279.53018502 -0.5356 -279.53070385 -0.5601 -279.52977034 -0.5788 -279.52766138 =========== =================== * Number of unique alpha determinants 606 * Number of unique beta determinants 606 .. >>>>> [ RES MEM : 12.914658 GB ] [ VIRT MEM : 36.807438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 230.969781 s ] [ CPU TIME: 3427.820929 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 72 * Memory(Gb) 0.5309876054525375E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.1131312151 0.015847 0.169E-01 2 -279.1818586873 0.016573 0.356E-03 3 -279.1828775973 0.016811 0.616E-04 4 -279.1829475370 0.017041 0.475E-05 5 -279.1829575503 0.017076 0.164E-06 6 -279.1829583416 0.017095 0.123E-07 7 -279.1829584024 0.017100 0.112E-08 8 -279.1829584080 0.017100 0.108E-09 9 -279.1829584086 0.017100 0.806E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 12.916805 GB ] [ VIRT MEM : 36.965988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 231.021377 s ] [ CPU TIME: 3431.515002 s ] <<<<< .. .. >>>>> [ RES MEM : 12.916805 GB ] [ VIRT MEM : 36.965988 GB ] <<<<< .. .. >>>>> [ WALL TIME: 231.021783 s ] [ CPU TIME: 3431.544511 s ] <<<<< .. * Energy of state 1 -279.1829584085768 * S^2 of state 1 0.1710008289064165E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.917099 GB ] [ VIRT MEM : 36.966232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 232.914924 s ] [ CPU TIME: 3464.053728 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 12.917099 GB ] [ VIRT MEM : 36.966232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 232.915313 s ] [ CPU TIME: 3464.082294 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 70 * pt2_n_tasks_max 1 * PT2 Energy denominator -279.1829584085768 .. >>>>> [ RES MEM : 12.917099 GB ] [ VIRT MEM : 36.966232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 235.963174 s ] [ CPU TIME: 3507.364210 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 12.917099 GB ] [ VIRT MEM : 36.966232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 235.963471 s ] [ CPU TIME: 3507.364453 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 70 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3302244544029236E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.4723457215 0.357E-03 1.4878039197 0.0615929283 4.0130 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.923973 GB ] [ VIRT MEM : 36.966251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 250.042215 s ] [ CPU TIME: 3876.874449 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 12.923973 GB ] [ VIRT MEM : 36.966251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 250.042513 s ] [ CPU TIME: 3876.874695 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 70 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6308040472868195 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.18295841 # PT2 -0.28931420 0.00025690 # rPT2 -0.27252844 0.00024200 # # E+PT2 -279.47227261 0.00025690 # E+rPT2 -279.45548685 0.00024200 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 1.710008289064165E-002 E = -279.182958408577 Variance = 1.48656058759573 PT norm = 0.248178802639157 PT2 = -0.289314204169386 rPT2 = -0.272528436981748 E+PT2 = -279.472272612746 +/- 2.569033217264540E-004 E+rPT2 = -279.455486845559 +/- 2.419980067226101E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726464303 Ven = -1076.28061119759 Vee = 306.076618172039 Vecp = 0.000000000000000E+000 T = 278.913308152671 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3226 -279.56339633 -0.3746 -279.55086210 -0.4257 -279.54582669 -0.4662 -279.54266775 -0.5050 -279.53828514 -0.5356 -279.53741862 -0.5601 -279.53600487 =========== =================== * Number of unique alpha determinants 1149 * Number of unique beta determinants 1149 .. >>>>> [ RES MEM : 12.924240 GB ] [ VIRT MEM : 36.966251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 256.054918 s ] [ CPU TIME: 3952.204748 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 72 * Memory(Gb) 0.1030906289815903E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.1829781385 0.017085 0.156E-01 2 -279.2478536558 0.016585 0.280E-03 3 -279.2490802203 0.016967 0.243E-04 4 -279.2491442092 0.016894 0.587E-05 5 -279.2491516908 0.016914 0.225E-06 6 -279.2491524766 0.016896 0.125E-07 7 -279.2491525360 0.016889 0.101E-08 8 -279.2491525409 0.016888 0.762E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 12.931061 GB ] [ VIRT MEM : 36.970852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 256.135104 s ] [ CPU TIME: 3957.962570 s ] <<<<< .. .. >>>>> [ RES MEM : 12.929710 GB ] [ VIRT MEM : 36.968552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 256.135740 s ] [ CPU TIME: 3958.008810 s ] <<<<< .. * Energy of state 1 -279.2491525409231 * S^2 of state 1 0.1688840476116099E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.929947 GB ] [ VIRT MEM : 36.968792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 258.125691 s ] [ CPU TIME: 3993.182646 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 12.929947 GB ] [ VIRT MEM : 36.968792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 258.126088 s ] [ CPU TIME: 3993.212049 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 85 * pt2_n_tasks_max 1 * PT2 Energy denominator -279.2491525409231 .. >>>>> [ RES MEM : 12.930733 GB ] [ VIRT MEM : 36.968792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 261.162275 s ] [ CPU TIME: 4036.587510 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 12.930733 GB ] [ VIRT MEM : 36.968792 GB ] <<<<< .. .. >>>>> [ WALL TIME: 261.162578 s ] [ CPU TIME: 4036.587761 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 85 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6074877977371216E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.4877385711 0.555E-03 1.3229000563 0.0475827042 7.7817 13 -279.4878398659 0.161E-03 1.3225794158 0.0476147074 9.1157 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.973629 GB ] [ VIRT MEM : 37.005733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 283.097482 s ] [ CPU TIME: 4781.205036 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 12.973629 GB ] [ VIRT MEM : 37.005733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 283.097788 s ] [ CPU TIME: 4781.205296 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 85 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7000290414246934 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.24915254 # PT2 -0.23874919 0.00014818 # rPT2 -0.22789697 0.00014144 # # E+PT2 -279.48790173 0.00014818 # E+rPT2 -279.47704951 0.00014144 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 1.688840476116099E-002 E = -279.249152540923 Variance = 1.32330338689029 PT norm = 0.218217669460130 PT2 = -0.238749188603776 rPT2 = -0.227896973718904 E+PT2 = -279.487901729527 +/- 1.481755793409045E-004 E+rPT2 = -279.477049514642 +/- 1.414403387434311E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726464303 Ven = -1076.30101609381 Vee = 305.998435528062 Vecp = 0.000000000000000E+000 T = 278.945701560526 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2725 -279.58715272 -0.3226 -279.57573971 -0.3746 -279.56416867 -0.4257 -279.55733858 -0.4662 -279.55298025 -0.5050 -279.54834124 -0.5356 -279.54647677 =========== =================== * Number of unique alpha determinants 1969 * Number of unique beta determinants 1965 .. >>>>> [ RES MEM : 12.974297 GB ] [ VIRT MEM : 37.005733 GB ] <<<<< .. .. >>>>> [ WALL TIME: 289.082856 s ] [ CPU TIME: 4857.351544 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 72 * Memory(Gb) 0.1952163130044937E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.2491622510 0.016888 0.138E-01 2 -279.3075240514 0.014006 0.322E-03 3 -279.3089876488 0.015201 0.200E-04 4 -279.3090789500 0.015476 0.185E-05 5 -279.3090866413 0.015552 0.185E-06 6 -279.3090874076 0.015559 0.177E-07 7 -279.3090874942 0.015552 0.218E-08 8 -279.3090875051 0.015550 0.188E-09 9 -279.3090875060 0.015550 0.149E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 12.989544 GB ] [ VIRT MEM : 37.238220 GB ] <<<<< .. .. >>>>> [ WALL TIME: 289.279098 s ] [ CPU TIME: 4871.429456 s ] <<<<< .. .. >>>>> [ RES MEM : 12.985092 GB ] [ VIRT MEM : 37.231331 GB ] <<<<< .. .. >>>>> [ WALL TIME: 289.280174 s ] [ CPU TIME: 4871.507391 s ] <<<<< .. * Energy of state 1 -279.3090875060257 * S^2 of state 1 0.1554956917144106E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.982960 GB ] [ VIRT MEM : 37.231129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 291.389532 s ] [ CPU TIME: 4913.320788 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 12.982960 GB ] [ VIRT MEM : 37.231129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 291.389955 s ] [ CPU TIME: 4913.351439 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -279.3090875060257 .. >>>>> [ RES MEM : 12.981583 GB ] [ VIRT MEM : 37.227219 GB ] <<<<< .. .. >>>>> [ WALL TIME: 294.421816 s ] [ CPU TIME: 4956.743357 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 12.981583 GB ] [ VIRT MEM : 37.227219 GB ] <<<<< .. .. >>>>> [ WALL TIME: 294.422133 s ] [ CPU TIME: 4956.743622 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 10555 * Number of fragmented tasks 315 * Number of threads for PT2 72 * Memory (Gb) 0.1162377774715424 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.5043221841 0.520E-03 1.1865807312 0.0357383305 8.1375 7 -279.5044093506 0.340E-03 1.1822706497 0.0358256709 9.4091 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.119324 GB ] [ VIRT MEM : 37.364330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 315.028366 s ] [ CPU TIME: 5785.378510 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 13.119324 GB ] [ VIRT MEM : 37.364330 GB ] <<<<< .. .. >>>>> [ WALL TIME: 315.028692 s ] [ CPU TIME: 5785.378785 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7583898252443708 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.30908751 # PT2 -0.19527969 0.00024840 # rPT2 -0.18852732 0.00023982 # # E+PT2 -279.50436720 0.00024840 # E+rPT2 -279.49761482 0.00023982 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 1.554956917144106E-002 E = -279.309087506026 Variance = 1.18216568508589 PT norm = 0.189252324727779 PT2 = -0.195279693306140 rPT2 = -0.188527315564591 E+PT2 = -279.504367199332 +/- 2.484048319299305E-004 E+rPT2 = -279.497614821590 +/- 2.398154940954670E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726464303 Ven = -1076.34349524014 Vee = 305.950082752655 Vecp = 0.000000000000000E+000 T = 278.976598517155 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2279 -279.59609478 -0.2725 -279.59179727 -0.3226 -279.58345992 -0.3746 -279.57380932 -0.4257 -279.56694618 -0.4662 -279.56225222 -0.5050 -279.55763234 =========== =================== * Number of unique alpha determinants 3940 * Number of unique beta determinants 3936 .. >>>>> [ RES MEM : 13.119518 GB ] [ VIRT MEM : 37.360424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 320.415619 s ] [ CPU TIME: 5852.692815 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 72 * Memory(Gb) 0.3892459347844124E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.3090924466 0.015549 0.111E-01 2 -279.3584446412 0.009625 0.330E-03 3 -279.3598854404 0.010050 0.570E-04 4 -279.3600486688 0.010228 0.241E-04 5 -279.3600898654 0.010460 0.264E-05 6 -279.3600985999 0.010592 0.180E-06 7 -279.3600994285 0.010635 0.173E-07 8 -279.3600995105 0.010645 0.172E-08 9 -279.3600995187 0.010648 0.191E-09 10 -279.3600995196 0.010648 0.205E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 13.145447 GB ] [ VIRT MEM : 37.689899 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.035713 s ] [ CPU TIME: 5897.180372 s ] <<<<< .. .. >>>>> [ RES MEM : 13.135376 GB ] [ VIRT MEM : 37.676029 GB ] <<<<< .. .. >>>>> [ WALL TIME: 321.037509 s ] [ CPU TIME: 5897.310801 s ] <<<<< .. * Energy of state 1 -279.3600995196213 * S^2 of state 1 0.1064830093270897E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.129143 GB ] [ VIRT MEM : 37.662842 GB ] <<<<< .. .. >>>>> [ WALL TIME: 322.904176 s ] [ CPU TIME: 5936.517718 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 13.129143 GB ] [ VIRT MEM : 37.662842 GB ] <<<<< .. .. >>>>> [ WALL TIME: 322.904620 s ] [ CPU TIME: 5936.549712 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -279.3600995196213 .. >>>>> [ RES MEM : 13.129364 GB ] [ VIRT MEM : 37.658936 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.576537 s ] [ CPU TIME: 5973.811503 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 13.129364 GB ] [ VIRT MEM : 37.658936 GB ] <<<<< .. .. >>>>> [ WALL TIME: 325.576887 s ] [ CPU TIME: 5973.811799 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21110 * Number of fragmented tasks 315 * Number of threads for PT2 72 * Memory (Gb) 0.2271781027317047 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.5211013114 0.279E-02 1.0724840041 0.0266759973 10.4883 6 -279.5207103296 0.118E-02 1.0674314428 0.0266539080 11.8982 7 -279.5206470332 0.976E-03 1.0663524335 0.0266554008 13.4708 9 -279.5207792521 0.745E-03 1.0677258585 0.0266672693 15.6606 12 -279.5209898697 0.599E-03 1.0691355446 0.0266978508 17.5801 14 -279.5212192034 0.480E-03 1.0711316269 0.0267269990 18.6579 18 -279.5212488270 0.429E-03 1.0712547859 0.0267319054 20.5573 20 -279.5212044859 0.383E-03 1.0713088071 0.0267205824 22.8233 24 -279.5208435705 0.357E-03 1.0680782177 0.0266792272 25.2915 27 -279.5207089423 0.383E-03 1.0671685859 0.0266600452 27.1094 30 -279.5208795092 0.309E-03 1.0683808573 0.0266834134 29.0023 32 -279.5208563769 0.294E-03 1.0682846829 0.0266793594 30.5036 34 -279.5208621973 0.253E-03 1.0682723172 0.0266809084 32.0423 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.357227 GB ] [ VIRT MEM : 37.857410 GB ] <<<<< .. .. >>>>> [ WALL TIME: 366.926710 s ] [ CPU TIME: 8330.775945 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 13.357227 GB ] [ VIRT MEM : 37.857410 GB ] <<<<< .. .. >>>>> [ WALL TIME: 366.927049 s ] [ CPU TIME: 8330.776231 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8040598853706119 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -279.36009952 # PT2 -0.16081868 0.00025206 # rPT2 -0.15663810 0.00024550 # # E+PT2 -279.52091820 0.00025206 # E+rPT2 -279.51673762 0.00024550 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 1.064830093270897E-002 E = -279.360099519621 Variance = 1.06863484883597 PT norm = 0.163368961711809 PT2 = -0.160818679071048 rPT2 = -0.156638099415716 E+PT2 = -279.520918198692 +/- 2.520551849425631E-004 E+rPT2 = -279.516737619037 +/- 2.455028566665270E-004 ----- Energy components ================= State 1 --------- Vnn = 212.107726464303 Ven = -1076.41093651580 Vee = 305.924957410577 Vecp = 0.000000000000000E+000 T = 279.018153121302 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1885 -279.61066776 -0.2279 -279.60326973 -0.2725 -279.59793284 -0.3226 -279.59055014 -0.3746 -279.58205640 -0.4257 -279.57543629 -0.4662 -279.57068653 =========== =================== * Number of unique alpha determinants 7678 * Number of unique beta determinants 7678 .. >>>>> [ RES MEM : 13.359364 GB ] [ VIRT MEM : 37.857410 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.339060 s ] [ CPU TIME: 8405.671037 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 72 * Memory(Gb) 0.7712787017226219E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -279.3601018201 0.010649 0.777E-02 2 -279.3963579738 0.006868 0.272E-03 3 -279.3973419021 0.006737 0.580E-04 4 -279.3974411612 0.006584 0.105E-04 5 -279.3974641620 0.006516 0.100E-05 6 -279.3974688880 0.006478 0.124E-06 7 -279.3974695384 0.006467 0.153E-07 8 -279.3974696178 0.006465 0.175E-08 9 -279.3974696268 0.006465 0.212E-09 10 -279.3974696279 0.006466 0.254E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 13.401344 GB ] [ VIRT MEM : 37.902279 GB ] <<<<< .. .. >>>>> [ WALL TIME: 374.015232 s ] [ CPU TIME: 8526.041256 s ] <<<<< .. .. >>>>> [ RES MEM : 13.381283 GB ] [ VIRT MEM : 37.874439 GB ] <<<<< .. .. >>>>> [ WALL TIME: 374.018521 s ] [ CPU TIME: 8526.277772 s ] <<<<< .. * Energy of state 1 -279.3974696279297 * S^2 of state 1 0.6465655408281719E-02 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.371059 GB ] [ VIRT MEM : 37.859703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.139174 s ] [ CPU TIME: 8575.543096 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 13.371059 GB ] [ VIRT MEM : 37.859703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.139670 s ] [ CPU TIME: 8575.578449 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -279.3974696279297 .. >>>>> [ RES MEM : 13.371292 GB ] [ VIRT MEM : 37.859703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 378.815422 s ] [ CPU TIME: 8613.067835 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 13.371292 GB ] [ VIRT MEM : 37.859703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 378.815795 s ] [ CPU TIME: 8613.068173 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 47544 * Number of fragmented tasks 5510 * Number of threads for PT2 72 * Memory (Gb) 0.4490587532520294 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -279.5335404177 0.114E-02 0.9805291575 0.0204908776 12.9803 5 -279.5335712513 0.994E-03 0.9767017222 0.0205535189 15.2396 6 -279.5338878437 0.866E-03 0.9805131157 0.0205783185 16.7546 7 -279.5340833587 0.886E-03 0.9821441519 0.0206028596 18.0678 8 -279.5336829753 0.825E-03 0.9780974056 0.0205646348 20.6506 9 -279.5340138173 0.839E-03 0.9797699300 0.0206212825 22.5946 12 -279.5344709230 0.680E-03 0.9832653486 0.0206815990 24.1227 14 -279.5340737685 0.582E-03 0.9798930308 0.0206334097 26.5118 17 -279.5341762085 0.502E-03 0.9806873228 0.0206492364 28.1616 18 -279.5340935569 0.485E-03 0.9800996080 0.0206371945 29.2245 19 -279.5339439515 0.483E-03 0.9791717532 0.0206133558 31.4193 20 -279.5337652654 0.492E-03 0.9777163623 0.0205896130 32.7606 23 -279.5336528656 0.422E-03 0.9772967460 0.0205681589 34.4430 24 -279.5337234789 0.410E-03 0.9777616482 0.0205785743 35.6946 26 -279.5337095609 0.373E-03 0.9777665072 0.0205747830 36.7952 27 -279.5336967782 0.359E-03 0.9778433345 0.0205702540 37.8446 28 -279.5336895396 0.347E-03 0.9779149882 0.0205672542 39.2096 29 -279.5337245796 0.337E-03 0.9784513477 0.0205685809 40.8846 30 -279.5337510652 0.333E-03 0.9787819836 0.0205699412 42.1296 32 -279.5337818780 0.273E-03 0.9791496619 0.0205720317 44.0016