Master : irene4928 Slaves : irene4934,irene4935,irene4930,irene4943,irene4929,irene4941,irene4939,irene4942,irene4940 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: Two-electron integrals were not saved to disk in a previous run. If the 4-index transformation takes time, you may consider killing this job and running qp_run four_idx_transform pyrazine as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 12/05/2021 09:54:23 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : pyrazine Task server running : tcp://10.131.6.29:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000276 s ] [ CPU TIME: 0.022347 s ] <<<<< .. * mo_num 104 MO map initialized: 14908530 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016346 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.080030 s ] [ CPU TIME: 0.305121 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.016602 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.222933 s ] [ CPU TIME: 18.455709 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016602 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.280198 s ] [ CPU TIME: 25.729011 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016602 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.296435 s ] [ CPU TIME: 27.791377 s ] <<<<< .. AO map initialized : 18638565 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.450740 s ] [ CPU TIME: 47.379669 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.451801 s ] [ CPU TIME: 47.516188 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.452894 s ] [ CPU TIME: 47.655503 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.016949 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.555667 s ] [ CPU TIME: 60.655280 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.016991 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.699634 s ] [ CPU TIME: 78.913447 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.716983 s ] [ CPU TIME: 81.069670 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.017025 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.718576 s ] [ CPU TIME: 81.271779 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017193 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.857654 s ] [ CPU TIME: 98.927605 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.980319 s ] [ CPU TIME: 110.698808 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.983314 s ] [ CPU TIME: 111.083490 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.163059 s ] [ CPU TIME: 133.901005 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019932 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.228076 s ] [ CPU TIME: 142.158885 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019947 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.419709 s ] [ CPU TIME: 166.493275 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ N 7.000000 -1.410893 0.000000 0.000000 N 7.000000 1.410893 0.000000 0.000000 C 6.000000 -0.695926 1.128146 0.000000 C 6.000000 -0.695926 -1.128146 0.000000 C 6.000000 0.695926 1.128146 0.000000 C 6.000000 0.695926 -1.128146 0.000000 H 1.000000 -1.244806 2.057184 0.000000 H 1.000000 -1.244806 -2.057184 0.000000 H 1.000000 1.244806 2.057184 0.000000 H 1.000000 1.244806 -2.057184 0.000000 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0791 Angstrom Sorting the map AO integrals provided: Size of AO map : 113.836784362793 MB Number of AO integrals : 9730229 cpu time : 511.346126000000 s wall time : 4.37047982215881 s ( x 116.999996981434 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.160805 GB ] [ VIRT MEM : 8.943295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.668706 s ] [ CPU TIME: 539.187471 s ] <<<<< .. Read mo_coef Buffers : 39.22267 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 1.084873 GB ] [ VIRT MEM : 12.854969 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.829698 s ] [ CPU TIME: 554.096386 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.084873 GB ] [ VIRT MEM : 12.854969 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.830566 s ] [ CPU TIME: 554.212921 s ] <<<<< .. 10.00000 % in 2.59565401077271 s 130.081115722656 MB Molecular integrals provided: Size of MO map 130.543819427490 MB Number of MO integrals: 7816315 cpu time : 333.351004000000 s wall time : 3.24669909477234 s ( x 102.673821709177 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.563755 GB ] [ VIRT MEM : 9.459717 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.964376 s ] [ CPU TIME: 878.925467 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.563755 GB ] [ VIRT MEM : 9.459717 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.003438 s ] [ CPU TIME: 883.886416 s ] <<<<< .. * mo_label Natural * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.563755 GB ] [ VIRT MEM : 9.459717 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.047363 s ] [ CPU TIME: 889.464135 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.563755 GB ] [ VIRT MEM : 9.459717 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.048194 s ] [ CPU TIME: 889.570289 s ] <<<<< .. * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.566692 GB ] [ VIRT MEM : 9.462704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.052075 s ] [ CPU TIME: 890.065821 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.567436 GB ] [ VIRT MEM : 9.462704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.054304 s ] [ CPU TIME: 890.349859 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.567436 GB ] [ VIRT MEM : 9.462704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.055310 s ] [ CPU TIME: 890.478060 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.569195 GB ] [ VIRT MEM : 11.589664 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.305390 s ] [ CPU TIME: 921.258668 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.569195 GB ] [ VIRT MEM : 11.589664 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.306242 s ] [ CPU TIME: 921.350148 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.569195 GB ] [ VIRT MEM : 11.589664 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.320728 s ] [ CPU TIME: 922.842701 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 1.577049 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.341894 s ] [ CPU TIME: 925.528506 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.577049 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.358679 s ] [ CPU TIME: 927.676574 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.577049 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.359728 s ] [ CPU TIME: 927.810409 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.577763 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.378923 s ] [ CPU TIME: 930.266528 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.577938 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.380198 s ] [ CPU TIME: 930.429038 s ] <<<<< .. .. >>>>> [ RES MEM : 1.577938 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.380448 s ] [ CPU TIME: 930.461385 s ] <<<<< .. * Nuclear repulsion energy 209.0820441706551 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.577938 GB ] [ VIRT MEM : 11.649773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.381438 s ] [ CPU TIME: 930.586905 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.583530 GB ] [ VIRT MEM : 11.657593 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.558049 s ] [ CPU TIME: 953.017684 s ] <<<<< .. Starting slaves .. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.657726 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.105631 s ] [ CPU TIME: 1036.029495 s ] <<<<< .. .. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.107948 s ] [ CPU TIME: 1036.195316 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.108931 s ] [ CPU TIME: 1036.320657 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.109861 s ] [ CPU TIME: 1036.439614 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.110955 s ] [ CPU TIME: 1036.580284 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.111984 s ] [ CPU TIME: 1036.711582 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.113156 s ] [ CPU TIME: 1036.859775 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.114298 s ] [ CPU TIME: 1037.005387 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.115636 s ] [ CPU TIME: 1037.171742 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.583752 GB ] [ VIRT MEM : 11.660713 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.116695 s ] [ CPU TIME: 1037.308536 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.631569 GB ] [ VIRT MEM : 11.707634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.130468 s ] [ CPU TIME: 1038.985245 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.631569 GB ] [ VIRT MEM : 11.707634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.131070 s ] [ CPU TIME: 1039.062879 s ] <<<<< .. * Energy of state 1 -262.7001219491380 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.631729 GB ] [ VIRT MEM : 11.707821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.599337 s ] [ CPU TIME: 1111.078914 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.631729 GB ] [ VIRT MEM : 11.707821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.600485 s ] [ CPU TIME: 1111.226153 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.631729 GB ] [ VIRT MEM : 11.707821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.601802 s ] [ CPU TIME: 1111.394666 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.631729 GB ] [ VIRT MEM : 11.707821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.602818 s ] [ CPU TIME: 1111.522888 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 1.632484 GB ] [ VIRT MEM : 11.720718 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.603663 s ] [ CPU TIME: 1111.629530 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 1.632698 GB ] [ VIRT MEM : 11.724720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.605078 s ] [ CPU TIME: 1111.810979 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7001219491380 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of active MOs 98 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.636623 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.652372 s ] [ CPU TIME: 1115.905332 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 1.636692 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.837093 s ] [ CPU TIME: 1137.268157 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 1.636692 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.837619 s ] [ CPU TIME: 1137.268430 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 1.636692 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.838150 s ] [ CPU TIME: 1137.268670 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 1.636692 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.838659 s ] [ CPU TIME: 1137.268894 s ] <<<<< .. Overlap of perturbed states: 0.575447759869734 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.4068282446996923E-02 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.70012195 # PT2 -1.12331904 0.00000000 # rPT2 -0.71301574 0.00000000 # # E+PT2 -263.82344099 0.00000000 # E+rPT2 -263.41313768 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -262.700121949138 Variance = 2.77234447643407 +/- 0.000000000000000E+000 PT norm = 0.758582731064802 +/- 0.000000000000000E+000 PT2 = -1.12331904253604 +/- 0.000000000000000E+000 rPT2 = -0.713015735049774 +/- 0.000000000000000E+000 E+PT2 = -263.823440991674 +/- 0.000000000000000E+000 E+rPT2 = -263.413137684188 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.636990 GB ] [ VIRT MEM : 11.728214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.213318 s ] [ CPU TIME: 1137.645160 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 209.082044170655 Ven = -1031.96135590677 Vee = 297.553985375383 Vecp = 0.000000000000000E+000 T = 262.625204411593 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.646122 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.617681 s ] [ CPU TIME: 1188.891806 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.646126 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.630268 s ] [ CPU TIME: 1190.485526 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.646126 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.647495 s ] [ CPU TIME: 1192.665014 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.646126 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.516385 s ] [ CPU TIME: 1262.515610 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.646935 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.520718 s ] [ CPU TIME: 1263.051538 s ] <<<<< .. * Energy of state 1 -262.7349625782450 * S^2 of state 1 0.2740653151885348E-01 * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.647141 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.033981 s ] [ CPU TIME: 1295.739283 s ] <<<<< .. * Number of generators 5 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 4 * Number of unique alpha determinants 4 .. >>>>> [ RES MEM : 1.647141 GB ] [ VIRT MEM : 11.775135 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.034407 s ] [ CPU TIME: 1295.796113 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7349625782450 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.464338042996885 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4337416113211148E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.73496258 # PT2 -1.03191856 0.00000000 # rPT2 -0.70469968 0.00000000 # # E+PT2 -263.76688114 0.00000000 # E+rPT2 -263.43966226 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 2.740653151885348E-002 E = -262.734962578245 Variance = 2.70983218200978 +/- 0.000000000000000E+000 PT norm = 0.681423541563458 +/- 0.000000000000000E+000 PT2 = -1.03191855751895 +/- 0.000000000000000E+000 rPT2 = -0.704699684921826 +/- 0.000000000000000E+000 E+PT2 = -263.766881135764 +/- 0.000000000000000E+000 E+rPT2 = -263.439662263167 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.05042110172 Vee = 297.540367947432 Vecp = 0.000000000000000E+000 T = 262.693046405393 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7130 -265.68734742 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.654953 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.225680 s ] [ CPU TIME: 1416.898031 s ] <<<<< .. * Energy of state 1 -262.7504259831183 * S^2 of state 1 0.3333224756174826E-01 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.655029 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.034837 s ] [ CPU TIME: 1547.707722 s ] <<<<< .. * Number of generators 10 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 8 * Number of unique alpha determinants 8 .. >>>>> [ RES MEM : 1.655029 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.035473 s ] [ CPU TIME: 1547.772311 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7504259831183 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.434153511476529 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6403600054082363E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.75042598 # PT2 -0.99390915 0.00000000 # rPT2 -0.69302842 0.00000000 # # E+PT2 -263.74433513 0.00000000 # E+rPT2 -263.44345441 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 3.333224756174826E-002 E = -262.750425983118 Variance = 2.67141430640636 +/- 0.000000000000000E+000 PT norm = 0.658903264126479 +/- 0.000000000000000E+000 PT2 = -0.993909145837702 +/- 0.000000000000000E+000 rPT2 = -0.693028422608975 +/- 0.000000000000000E+000 E+PT2 = -263.744335128956 +/- 0.000000000000000E+000 E+rPT2 = -263.443454405727 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.09515121414 Vee = 297.531202935152 Vecp = 0.000000000000000E+000 T = 262.731478125216 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7047 -263.66862821 -0.7130 -264.44498488 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.656975 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.491894 s ] [ CPU TIME: 1678.780787 s ] <<<<< .. * Energy of state 1 -262.7760070120900 * S^2 of state 1 0.2650505124361160E-01 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.659618 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.704083 s ] [ CPU TIME: 1824.064941 s ] <<<<< .. * Number of generators 20 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 13 * Number of unique alpha determinants 13 .. >>>>> [ RES MEM : 1.659729 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.704844 s ] [ CPU TIME: 1824.142466 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7760070120900 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.376293311737741 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9726773807081292E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.77600701 # PT2 -0.93239644 0.00000000 # rPT2 -0.67746928 0.00000000 # # E+PT2 -263.70840345 0.00000000 # E+rPT2 -263.45347629 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 2.650505124361160E-002 E = -262.776007012090 Variance = 2.61173614570625 +/- 0.000000000000000E+000 PT norm = 0.613427511396205 +/- 0.000000000000000E+000 PT2 = -0.932396439266002 +/- 0.000000000000000E+000 rPT2 = -0.677469280213776 +/- 0.000000000000000E+000 E+PT2 = -263.708403451356 +/- 0.000000000000000E+000 E+rPT2 = -263.453476292304 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.16188323984 Vee = 297.518587804534 Vecp = 0.000000000000000E+000 T = 262.785244252564 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6930 -263.88984483 -0.7047 -263.80156042 -0.7130 -264.13076523 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.665688 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33.789346 s ] [ CPU TIME: 1976.485320 s ] <<<<< .. * Energy of state 1 -262.7949251865341 * S^2 of state 1 0.1646682535374713E-01 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.665730 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.345487 s ] [ CPU TIME: 2042.910522 s ] <<<<< .. * Number of generators 40 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 19 * Number of unique alpha determinants 19 .. >>>>> [ RES MEM : 1.665730 GB ] [ VIRT MEM : 11.777405 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.345973 s ] [ CPU TIME: 2042.974025 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.7949251865341 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.350760126666476 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1216056681017171 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.79492519 # PT2 -0.89680237 0.00000000 # rPT2 -0.66392422 0.00000000 # # E+PT2 -263.69172755 0.00000000 # E+rPT2 -263.45884941 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 1.646682535374713E-002 E = -262.794925186534 Variance = 2.56966814929024 +/- 0.000000000000000E+000 PT norm = 0.592250054171779 +/- 0.000000000000000E+000 PT2 = -0.896802365636343 +/- 0.000000000000000E+000 rPT2 = -0.663924221578520 +/- 0.000000000000000E+000 E+PT2 = -263.691727552170 +/- 0.000000000000000E+000 E+rPT2 = -263.458849408113 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.17678222403 Vee = 297.499207365582 Vecp = 0.000000000000000E+000 T = 262.800605501262 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6775 -263.72221790 -0.6930 -263.81255995 -0.7047 -263.78641524 -0.7130 -263.99578745 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.668911 GB ] [ VIRT MEM : 11.935711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.555565 s ] [ CPU TIME: 2172.561845 s ] <<<<< .. * Energy of state 1 -262.8184206317185 * S^2 of state 1 0.1564005190301399E-01 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.668930 GB ] [ VIRT MEM : 11.935711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.922819 s ] [ CPU TIME: 2247.346856 s ] <<<<< .. * Number of generators 80 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 33 * Number of unique alpha determinants 33 .. >>>>> [ RES MEM : 1.668930 GB ] [ VIRT MEM : 11.935711 GB ] <<<<< .. .. >>>>> [ WALL TIME: 40.923375 s ] [ CPU TIME: 2247.420175 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.8184206317185 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.323372898084946 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1517133819615768 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.81842063 # PT2 -0.85397120 0.00000000 # rPT2 -0.64529899 0.00000000 # # E+PT2 -263.67239183 0.00000000 # E+rPT2 -263.46371962 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 1.564005190301399E-002 E = -262.818420631719 Variance = 2.50978683477571 +/- 0.000000000000000E+000 PT norm = 0.568658859145750 +/- 0.000000000000000E+000 PT2 = -0.853971198403243 +/- 0.000000000000000E+000 rPT2 = -0.645298992928619 +/- 0.000000000000000E+000 E+PT2 = -263.672391830122 +/- 0.000000000000000E+000 E+rPT2 = -263.463719624647 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.18337515067 Vee = 297.470250164900 Vecp = 0.000000000000000E+000 T = 262.812660183399 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6639 -263.63245558 -0.6775 -263.66726377 -0.6930 -263.73523960 -0.7047 -263.74076959 -0.7130 -263.88241521 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.671333 GB ] [ VIRT MEM : 12.113598 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.708508 s ] [ CPU TIME: 2407.154551 s ] <<<<< .. * Energy of state 1 -262.8474353115444 * S^2 of state 1 0.2562950966914788E-01 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.671352 GB ] [ VIRT MEM : 12.113598 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.084554 s ] [ CPU TIME: 2454.245500 s ] <<<<< .. * Number of generators 160 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 59 * Number of unique alpha determinants 59 .. >>>>> [ RES MEM : 1.671352 GB ] [ VIRT MEM : 12.113598 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.085206 s ] [ CPU TIME: 2454.329975 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.8474353115444 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.293647189132483 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1880233145764198 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.84743531 # PT2 -0.80684140 0.00000000 # rPT2 -0.62369509 0.00000000 # # E+PT2 -263.65427671 0.00000000 # E+rPT2 -263.47113040 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 2.562950966914788E-002 E = -262.847435311544 Variance = 2.44536923719697 +/- 0.000000000000000E+000 PT norm = 0.541892230182795 +/- 0.000000000000000E+000 PT2 = -0.806841400762269 +/- 0.000000000000000E+000 rPT2 = -0.623695090547319 +/- 0.000000000000000E+000 E+PT2 = -263.654276712307 +/- 0.000000000000000E+000 E+rPT2 = -263.471130402092 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.19340724666 Vee = 297.430971450712 Vecp = 0.000000000000000E+000 T = 262.832956313753 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6453 -263.68507626 -0.6639 -263.66190139 -0.6775 -263.67092893 -0.6930 -263.70893322 -0.7047 -263.71807218 -0.7130 -263.81461968 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.678684 GB ] [ VIRT MEM : 12.327065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.531850 s ] [ CPU TIME: 2647.583350 s ] <<<<< .. * Energy of state 1 -262.8859364464823 * S^2 of state 1 0.3003234228932776E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.678684 GB ] [ VIRT MEM : 12.327065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.876523 s ] [ CPU TIME: 2677.949823 s ] <<<<< .. * Number of generators 320 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 104 * Number of unique alpha determinants 104 .. >>>>> [ RES MEM : 1.678684 GB ] [ VIRT MEM : 12.327065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49.877179 s ] [ CPU TIME: 2678.034614 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.8859364464823 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 0.258753629633464 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2362619017048735 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.88593645 # PT2 -0.74433039 0.00000000 # rPT2 -0.59132333 0.00000000 # # E+PT2 -263.63026683 0.00000000 # E+rPT2 -263.47725978 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 3.003234228932776E-002 E = -262.885936446482 Variance = 2.34452734357463 +/- 0.000000000000000E+000 PT norm = 0.508678316456937 +/- 0.000000000000000E+000 PT2 = -0.744330387636228 +/- 0.000000000000000E+000 rPT2 = -0.591323329771029 +/- 0.000000000000000E+000 E+PT2 = -263.630266834119 +/- 0.000000000000000E+000 E+rPT2 = -263.477259776253 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.19934692162 Vee = 297.371013959731 Vecp = 0.000000000000000E+000 T = 262.860352344752 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6237 -263.58922285 -0.6453 -263.62325815 -0.6639 -263.63062731 -0.6775 -263.64187829 -0.6930 -263.66889655 -0.7047 -263.68099335 -0.7130 -263.74653391 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.699665 GB ] [ VIRT MEM : 12.860458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.261662 s ] [ CPU TIME: 2925.178408 s ] <<<<< .. * Energy of state 1 -262.9342865568317 * S^2 of state 1 0.4225228297942978E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.699749 GB ] [ VIRT MEM : 12.860458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.723029 s ] [ CPU TIME: 2983.469318 s ] <<<<< .. * Number of generators 640 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 196 * Number of unique alpha determinants 196 .. >>>>> [ RES MEM : 1.699749 GB ] [ VIRT MEM : 12.860458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52.723803 s ] [ CPU TIME: 2983.570261 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.9342865568317 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 0.223174117452199 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2956825034512980 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.93428656 # PT2 -0.67384649 0.00000000 # rPT2 -0.55089989 0.00000000 # # E+PT2 -263.60813305 0.00000000 # E+rPT2 -263.48518645 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 4.225228297942978E-002 E = -262.934286556832 Variance = 2.21940354696251 +/- 0.000000000000000E+000 PT norm = 0.472413079256067 +/- 0.000000000000000E+000 PT2 = -0.673846491351723 +/- 0.000000000000000E+000 rPT2 = -0.550899893757813 +/- 0.000000000000000E+000 E+PT2 = -263.608133048183 +/- 0.000000000000000E+000 E+rPT2 = -263.485186450589 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.18498212850 Vee = 297.284117896923 Vecp = 0.000000000000000E+000 T = 262.884533504093 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5913 -263.59321299 -0.6237 -263.59159149 -0.6453 -263.60692652 -0.6639 -263.61409687 -0.6775 -263.62290545 -0.6930 -263.64133705 -0.7047 -263.65211971 =========== =================== * Number of unique alpha determinants 328 * Number of unique beta determinants 329 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.886687 s ] [ CPU TIME: 3217.608771 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.891471 s ] [ CPU TIME: 3218.220775 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.892285 s ] [ CPU TIME: 3218.325032 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.893092 s ] [ CPU TIME: 3218.427335 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.894458 s ] [ CPU TIME: 3218.601772 s ] <<<<< .. .. >>>>> [ RES MEM : 1.704906 GB ] [ VIRT MEM : 12.907345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.894750 s ] [ CPU TIME: 3218.638764 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 128 * Memory(Gb) 0.3663368523120880E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -262.9342865568 0.042252 0.255E-01 1 -262.9922554366 0.047858 0.270E-03 2 -262.9927588353 0.048509 0.804E-05 3 -262.9927736916 0.048441 0.189E-06 4 -262.9927740597 0.048430 0.583E-08 5 -262.9927740706 0.048428 0.170E-09 6 -262.9927740709 0.048427 0.349E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.705997 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.910689 s ] [ CPU TIME: 3220.669549 s ] <<<<< .. .. >>>>> [ RES MEM : 1.705997 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54.911141 s ] [ CPU TIME: 3220.729918 s ] <<<<< .. * Energy of state 1 -262.9927740709174 * S^2 of state 1 0.4842731351820719E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.706242 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56.082473 s ] [ CPU TIME: 3304.146975 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 72 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.706242 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56.087293 s ] [ CPU TIME: 3304.761882 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -262.9927740709174 .. >>>>> [ RES MEM : 1.706242 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56.089173 s ] [ CPU TIME: 3305.002880 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 72 .. >>>>> [ RES MEM : 1.706242 GB ] [ VIRT MEM : 12.908401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 56.093338 s ] [ CPU TIME: 3305.533483 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.3493706732988357E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.587127 0.485E-03 2.069194 0.116E-02 0.185351 0.188E-03 1.4903 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.185468271394313 ------- .. >>>>> [ RES MEM : 1.727734 GB ] [ VIRT MEM : 12.924042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.957887 s ] [ CPU TIME: 3539.069359 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 72 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.727734 GB ] [ VIRT MEM : 12.924042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.962477 s ] [ CPU TIME: 3539.662770 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3661976189162292 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -262.99277407 # PT2 -0.59452675 0.00030901 # rPT2 -0.50151216 0.00026066 # # E+PT2 -263.58730082 0.00030901 # E+rPT2 -263.49428623 0.00026066 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 4.842731351820719E-002 E = -262.992774070917 Variance = 2.06848288884469 +/- 9.850591494014029E-004 PT norm = 0.430660273759158 +/- 1.220140374797887E-004 PT2 = -0.594526753808251 +/- 3.090064325849429E-004 rPT2 = -0.501512160345706 +/- 2.606619173548177E-004 E+PT2 = -263.587300824726 +/- 3.090064325849429E-004 E+rPT2 = -263.494286231263 +/- 2.606619173548177E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.15680668662 Vee = 297.178673048944 Vecp = 0.000000000000000E+000 T = 262.903315396108 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5509 -263.58669077 -0.5913 -263.58934445 -0.6237 -263.58968626 -0.6453 -263.59821457 -0.6639 -263.60360766 -0.6775 -263.61004782 -0.6930 -263.62260706 =========== =================== * Number of unique alpha determinants 576 * Number of unique beta determinants 575 .. >>>>> [ RES MEM : 1.731533 GB ] [ VIRT MEM : 12.924042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.008661 s ] [ CPU TIME: 3678.413491 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 128 * Memory(Gb) 0.6752762943506241E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -262.9927740709 0.048427 0.272E-01 1 -263.0599249515 0.050427 0.505E-03 2 -263.0606179810 0.049618 0.942E-05 3 -263.0606362956 0.049413 0.323E-06 4 -263.0606368926 0.049410 0.108E-07 5 -263.0606369125 0.049413 0.334E-09 6 -263.0606369131 0.049414 0.110E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.733791 GB ] [ VIRT MEM : 12.927731 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.058219 s ] [ CPU TIME: 3684.734138 s ] <<<<< .. .. >>>>> [ RES MEM : 1.733791 GB ] [ VIRT MEM : 12.927731 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.058467 s ] [ CPU TIME: 3684.767621 s ] <<<<< .. * Energy of state 1 -263.0606369131116 * S^2 of state 1 0.4941379223558884E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.733810 GB ] [ VIRT MEM : 12.926498 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.238087 s ] [ CPU TIME: 3827.774634 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 93 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.734066 GB ] [ VIRT MEM : 12.926498 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.243060 s ] [ CPU TIME: 3828.074690 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -263.0606369131116 .. >>>>> [ RES MEM : 1.734127 GB ] [ VIRT MEM : 12.926498 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.245742 s ] [ CPU TIME: 3828.416306 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 93 .. >>>>> [ RES MEM : 1.734127 GB ] [ VIRT MEM : 12.926498 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.247777 s ] [ CPU TIME: 3828.679486 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.5949132591485977E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.569635 0.921E-03 1.890663 0.206E-02 0.148135 0.318E-03 2.4298 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.148223710352501 ------- .. >>>>> [ RES MEM : 1.786160 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 70.083101 s ] [ CPU TIME: 4183.832394 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 93 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.786236 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 70.086076 s ] [ CPU TIME: 4184.219006 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4464157175055928 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.06063691 # PT2 -0.50921341 0.00034963 # rPT2 -0.44347927 0.00030450 # # E+PT2 -263.56985032 0.00034963 # E+rPT2 -263.50411618 0.00030450 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 4.941379223558884E-002 E = -263.060636913112 Variance = 1.89065342221843 +/- 1.080917048927611E-003 PT norm = 0.384998325129475 +/- 1.681197215123953E-004 PT2 = -0.509213408452030 +/- 3.496306145262662E-004 rPT2 = -0.443479266157727 +/- 3.044969472185265E-004 E+PT2 = -263.569850321564 +/- 3.496306145262662E-004 E+rPT2 = -263.504116179269 +/- 3.044969472185265E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.14218483741 Vee = 297.071649119026 Vecp = 0.000000000000000E+000 T = 262.927854634615 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5015 -263.57923527 -0.5509 -263.58230001 -0.5913 -263.58489148 -0.6237 -263.58605117 -0.6453 -263.59151883 -0.6639 -263.59556088 -0.6775 -263.60029845 =========== =================== * Number of unique alpha determinants 1029 * Number of unique beta determinants 1029 .. >>>>> [ RES MEM : 1.789528 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 73.456179 s ] [ CPU TIME: 4311.387569 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 128 * Memory(Gb) 0.1271634548902512E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.0606369131 0.049414 0.269E-01 1 -263.1331710729 0.043714 0.308E-03 2 -263.1338119487 0.043522 0.658E-05 3 -263.1338259437 0.043432 0.174E-06 4 -263.1338263177 0.043411 0.649E-08 5 -263.1338263317 0.043410 0.283E-09 6 -263.1338263324 0.043410 0.103E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.794296 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 73.492307 s ] [ CPU TIME: 4316.008340 s ] <<<<< .. .. >>>>> [ RES MEM : 1.794296 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 73.492568 s ] [ CPU TIME: 4316.044212 s ] <<<<< .. * Energy of state 1 -263.1338263324107 * S^2 of state 1 0.4340967257508528E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.794388 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76.249642 s ] [ CPU TIME: 4452.568017 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.794605 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76.252445 s ] [ CPU TIME: 4452.929413 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -263.1338263324107 .. >>>>> [ RES MEM : 1.794605 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76.255010 s ] [ CPU TIME: 4453.258296 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 100 .. >>>>> [ RES MEM : 1.794605 GB ] [ VIRT MEM : 12.987839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76.256109 s ] [ CPU TIME: 4453.398596 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.1085988000035286 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.561170 0.136E-02 1.705714 0.839E-02 0.115108 0.292E-03 4.2040 21 -263.560633 0.220E-03 1.702366 0.132E-02 0.115018 0.451E-04 5.2822 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 0.114996470103044 ------- .. >>>>> [ RES MEM : 1.899281 GB ] [ VIRT MEM : 13.093552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.068921 s ] [ CPU TIME: 5194.144553 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.899281 GB ] [ VIRT MEM : 13.093552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.070145 s ] [ CPU TIME: 5194.306160 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5295519338500612 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.13382633 # PT2 -0.42674440 0.00020266 # rPT2 -0.38273161 0.00018176 # # E+PT2 -263.56057073 0.00020266 # E+rPT2 -263.51655795 0.00018176 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 4.340967257508528E-002 E = -263.133826332411 Variance = 1.70234142138070 +/- 1.241656594535272E-003 PT norm = 0.339111294567202 +/- 5.856229888081297E-005 PT2 = -0.426744397347085 +/- 2.026632396216337E-004 rPT2 = -0.382731612870171 +/- 1.817613284487836E-004 E+PT2 = -263.560570729758 +/- 2.026632396216337E-004 E+rPT2 = -263.516557945281 +/- 1.817613284487836E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.13207709998 Vee = 296.960596941660 Vecp = 0.000000000000000E+000 T = 262.955609655259 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4435 -263.59494545 -0.5015 -263.58803050 -0.5509 -263.58689701 -0.5913 -263.58731962 -0.6237 -263.58759684 -0.6453 -263.59081016 -0.6639 -263.59346213 =========== =================== * Number of unique alpha determinants 1847 * Number of unique beta determinants 1846 .. >>>>> [ RES MEM : 1.899933 GB ] [ VIRT MEM : 13.093552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.271558 s ] [ CPU TIME: 5325.330303 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 128 * Memory(Gb) 0.2418160438537598E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.1338263324 0.043410 0.246E-01 1 -263.2073331938 0.036306 0.254E-03 2 -263.2079694722 0.036049 0.621E-05 3 -263.2079843999 0.035939 0.222E-06 4 -263.2079848892 0.035920 0.812E-08 5 -263.2079849078 0.035918 0.314E-09 6 -263.2079849086 0.035918 0.119E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.907619 GB ] [ VIRT MEM : 13.103340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.340760 s ] [ CPU TIME: 5334.173592 s ] <<<<< .. .. >>>>> [ RES MEM : 1.905197 GB ] [ VIRT MEM : 13.098446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.341457 s ] [ CPU TIME: 5334.269647 s ] <<<<< .. * Energy of state 1 -263.2079849085583 * S^2 of state 1 0.3591815850639023E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.905277 GB ] [ VIRT MEM : 13.098446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.461550 s ] [ CPU TIME: 5433.516282 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.905277 GB ] [ VIRT MEM : 13.098446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.465865 s ] [ CPU TIME: 5434.068672 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -263.2079849085583 .. >>>>> [ RES MEM : 1.906902 GB ] [ VIRT MEM : 13.098446 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.469710 s ] [ CPU TIME: 5434.559372 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 .. >>>>> [ RES MEM : 1.903294 GB ] [ VIRT MEM : 13.094536 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87.471385 s ] [ CPU TIME: 5434.776328 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10602 * Number of fragmented tasks 362 * Number of threads for PT2 128 * Memory (Gb) 0.2068796485662460 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.556446 0.204E-02 1.505954 0.926E-02 0.086384 0.493E-03 4.1827 17 -263.556821 0.480E-03 1.504106 0.224E-02 0.086611 0.117E-03 5.2806 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.657282363561233E-002 ------- .. >>>>> [ RES MEM : 2.125645 GB ] [ VIRT MEM : 13.312790 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93.306648 s ] [ CPU TIME: 6177.936907 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.125645 GB ] [ VIRT MEM : 13.312790 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93.307925 s ] [ CPU TIME: 6178.104721 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6114104137295331 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.20798491 # PT2 -0.34872746 0.00044296 # rPT2 -0.32094256 0.00040767 # # E+PT2 -263.55671237 0.00044296 # E+rPT2 -263.52892747 0.00040767 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 3.591815850639023E-002 E = -263.207984908558 Variance = 1.50392437981691 +/- 2.154259227637108E-003 PT norm = 0.294232601245362 +/- 1.779035582040154E-004 PT2 = -0.348727463773335 +/- 4.429621822269912E-004 rPT2 = -0.320942560118991 +/- 4.076691157660877E-004 E+PT2 = -263.556712372332 +/- 4.429621822269912E-004 E+rPT2 = -263.528927468677 +/- 4.076691157660877E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.12138324864 Vee = 296.848360818408 Vecp = 0.000000000000000E+000 T = 262.982993351019 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3827 -263.59317682 -0.4435 -263.59395675 -0.5015 -263.59062576 -0.5509 -263.58933826 -0.5913 -263.58915607 -0.6237 -263.58907803 -0.6453 -263.59104776 =========== =================== * Number of unique alpha determinants 3219 * Number of unique beta determinants 3220 .. >>>>> [ RES MEM : 2.129593 GB ] [ VIRT MEM : 13.308880 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97.666492 s ] [ CPU TIME: 6300.437914 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 128 * Memory(Gb) 0.4573165252804756E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.2079849086 0.035918 0.215E-01 1 -263.2798346685 0.026074 0.594E-03 2 -263.2807902231 0.025671 0.264E-04 3 -263.2808400137 0.025671 0.699E-06 4 -263.2808417309 0.025664 0.198E-07 5 -263.2808417799 0.025663 0.665E-09 6 -263.2808417815 0.025662 0.277E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.143192 GB ] [ VIRT MEM : 13.335266 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97.790871 s ] [ CPU TIME: 6316.350549 s ] <<<<< .. .. >>>>> [ RES MEM : 2.140743 GB ] [ VIRT MEM : 13.330372 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97.791629 s ] [ CPU TIME: 6316.452079 s ] <<<<< .. * Energy of state 1 -263.2808417815448 * S^2 of state 1 0.2566243864360235E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.142197 GB ] [ VIRT MEM : 13.330372 GB ] <<<<< .. .. >>>>> [ WALL TIME: 104.508174 s ] [ CPU TIME: 6485.839213 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.143452 GB ] [ VIRT MEM : 13.330372 GB ] <<<<< .. .. >>>>> [ WALL TIME: 104.522137 s ] [ CPU TIME: 6487.234566 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -263.2808417815448 .. >>>>> [ RES MEM : 2.144772 GB ] [ VIRT MEM : 13.334106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 104.529541 s ] [ CPU TIME: 6488.182961 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.141037 GB ] [ VIRT MEM : 13.330372 GB ] <<<<< .. .. >>>>> [ WALL TIME: 104.531259 s ] [ CPU TIME: 6488.403555 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21404 * Number of fragmented tasks 462 * Number of threads for PT2 128 * Memory (Gb) 0.4033750280737877 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.557786 0.126E-02 1.291873 0.499E-02 0.063293 0.310E-03 5.5135 16 -263.558282 0.403E-03 1.298056 0.283E-02 0.063271 0.795E-04 6.5418 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.332445339388275E-002 ------- .. >>>>> [ RES MEM : 2.492981 GB ] [ VIRT MEM : 13.665054 GB ] <<<<< .. .. >>>>> [ WALL TIME: 111.652686 s ] [ CPU TIME: 7395.960967 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.492981 GB ] [ VIRT MEM : 13.665054 GB ] <<<<< .. .. >>>>> [ WALL TIME: 111.653909 s ] [ CPU TIME: 7396.121765 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6887713181060797 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.28084178 # PT2 -0.27763299 0.00036269 # rPT2 -0.26109904 0.00034109 # # E+PT2 -263.55847477 0.00036269 # E+rPT2 -263.54194082 0.00034109 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 2.566243864360235E-002 E = -263.280841781545 Variance = 1.29869949178616 +/- 2.552137524445898E-003 PT norm = 0.251643504573201 +/- 1.443485879918137E-004 PT2 = -0.277632993356390 +/- 3.626893809066106E-004 rPT2 = -0.261099039404436 +/- 3.410900405318348E-004 E+PT2 = -263.558474774901 +/- 3.626893809066106E-004 E+rPT2 = -263.541940820949 +/- 3.410900405318348E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.12891248383 Vee = 296.749773348295 Vecp = 0.000000000000000E+000 T = 263.016253183334 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3209 -263.59871846 -0.3827 -263.59623847 -0.4435 -263.59563710 -0.5015 -263.59322991 -0.5509 -263.59190974 -0.5913 -263.59140727 -0.6237 -263.59109429 =========== =================== * Number of unique alpha determinants 5797 * Number of unique beta determinants 5798 .. >>>>> [ RES MEM : 2.496044 GB ] [ VIRT MEM : 13.665054 GB ] <<<<< .. .. >>>>> [ WALL TIME: 114.498925 s ] [ CPU TIME: 7514.389029 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 128 * Memory(Gb) 0.8794992789626122E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.2808417815 0.025662 0.168E-01 1 -263.3421832329 0.015188 0.717E-03 2 -263.3432290837 0.014757 0.188E-04 3 -263.3432727973 0.014688 0.810E-06 4 -263.3432747413 0.014684 0.377E-07 5 -263.3432748259 0.014685 0.183E-08 6 -263.3432748301 0.014685 0.836E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.523483 GB ] [ VIRT MEM : 13.718777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 114.890355 s ] [ CPU TIME: 7564.459751 s ] <<<<< .. .. >>>>> [ RES MEM : 2.508896 GB ] [ VIRT MEM : 13.686543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 114.892765 s ] [ CPU TIME: 7564.772399 s ] <<<<< .. * Energy of state 1 -263.3432748300759 * S^2 of state 1 0.1468479827910868E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.489071 GB ] [ VIRT MEM : 13.665936 GB ] <<<<< .. .. >>>>> [ WALL TIME: 118.132326 s ] [ CPU TIME: 7683.505448 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.489071 GB ] [ VIRT MEM : 13.665936 GB ] <<<<< .. .. >>>>> [ WALL TIME: 118.145573 s ] [ CPU TIME: 7685.201306 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -263.3432748300759 .. >>>>> [ RES MEM : 2.491142 GB ] [ VIRT MEM : 13.669670 GB ] <<<<< .. .. >>>>> [ WALL TIME: 118.181473 s ] [ CPU TIME: 7689.796166 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.487408 GB ] [ VIRT MEM : 13.665936 GB ] <<<<< .. .. >>>>> [ WALL TIME: 118.183334 s ] [ CPU TIME: 7690.035132 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 51719 * Number of fragmented tasks 9088 * Number of threads for PT2 128 * Memory (Gb) 0.7963657870888710 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.562102 0.733E-03 1.111306 0.296E-03 0.045899 0.259E-03 7.5407 15 -263.563343 0.358E-03 1.115005 0.259E-02 0.046166 0.899E-04 8.9951 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.616273360527065E-002 ------- .. >>>>> [ RES MEM : 3.112301 GB ] [ VIRT MEM : 14.278622 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.748654 s ] [ CPU TIME: 8904.167216 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.112301 GB ] [ VIRT MEM : 14.278622 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.750297 s ] [ CPU TIME: 8904.384083 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7528496004741531 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.34327483 # PT2 -0.21989297 0.00034208 # rPT2 -0.21019002 0.00032699 # # E+PT2 -263.56316780 0.00034208 # E+rPT2 -263.55346485 0.00032699 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 1.468479827910868E-002 E = -263.343274830076 Variance = 1.11312444808899 +/- 2.618672287288162E-003 PT norm = 0.214855145633682 +/- 1.923374605761213E-004 PT2 = -0.219892969161672 +/- 3.420795693838210E-004 rPT2 = -0.210190023117991 +/- 3.269850458206932E-004 E+PT2 = -263.563167799238 +/- 3.420795693838210E-004 E+rPT2 = -263.553464853194 +/- 3.269850458206932E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.15584471334 Vee = 296.675362328334 Vecp = 0.000000000000000E+000 T = 263.055163384278 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2611 -263.60104457 -0.3209 -263.59991971 -0.3827 -263.59809543 -0.4435 -263.59722799 -0.5015 -263.59531450 -0.5509 -263.59407644 -0.5913 -263.59345353 =========== =================== * Number of unique alpha determinants 11218 * Number of unique beta determinants 11216 .. >>>>> [ RES MEM : 3.120247 GB ] [ VIRT MEM : 14.278622 GB ] <<<<< .. .. >>>>> [ WALL TIME: 129.241752 s ] [ CPU TIME: 9016.958495 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 128 * Memory(Gb) 0.1737721972167492 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.3432748301 0.014685 0.108E-01 1 -263.3861010744 0.007469 0.351E-03 2 -263.3868778688 0.007263 0.101E-04 3 -263.3869073907 0.007238 0.473E-06 4 -263.3869086905 0.007235 0.259E-07 5 -263.3869087597 0.007236 0.145E-08 6 -263.3869087636 0.007236 0.857E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.188610 GB ] [ VIRT MEM : 14.386055 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.276494 s ] [ CPU TIME: 9148.975309 s ] <<<<< .. .. >>>>> [ RES MEM : 3.159386 GB ] [ VIRT MEM : 14.321594 GB ] <<<<< .. .. >>>>> [ WALL TIME: 130.280389 s ] [ CPU TIME: 9149.477131 s ] <<<<< .. * Energy of state 1 -263.3869087636203 * S^2 of state 1 0.7235847540116185E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.116402 GB ] [ VIRT MEM : 14.277390 GB ] <<<<< .. .. >>>>> [ WALL TIME: 134.853111 s ] [ CPU TIME: 9303.095111 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.118702 GB ] [ VIRT MEM : 14.277390 GB ] <<<<< .. .. >>>>> [ WALL TIME: 134.870960 s ] [ CPU TIME: 9305.097043 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * PT2 Energy denominator -263.3869087636203 .. >>>>> [ RES MEM : 3.134254 GB ] [ VIRT MEM : 14.290913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 134.888513 s ] [ CPU TIME: 9307.341713 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.134254 GB ] [ VIRT MEM : 14.290913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 134.890047 s ] [ CPU TIME: 9307.540256 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * Number of tasks 109740 * Number of fragmented tasks 12059 * Number of threads for PT2 128 * Memory (Gb) 1.582347305119038 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.566753 0.555E-03 0.967909 0.658E-02 0.035432 0.998E-04 8.0868 5 -263.565602 0.866E-03 0.962202 0.610E-02 0.035185 0.176E-03 9.3122 6 -263.566065 0.896E-03 0.967973 0.809E-02 0.035169 0.137E-03 10.7823 7 -263.566519 0.888E-03 0.971134 0.754E-02 0.035239 0.136E-03 12.0860 8 -263.566714 0.825E-03 0.971188 0.645E-02 0.035298 0.149E-03 13.6146 9 -263.566791 0.728E-03 0.970735 0.568E-02 0.035344 0.139E-03 14.8588 11 -263.566836 0.593E-03 0.970097 0.477E-02 0.035381 0.115E-03 16.0762 13 -263.566164 0.645E-03 0.965298 0.477E-02 0.035279 0.128E-03 18.2078 14 -263.566537 0.708E-03 0.967355 0.488E-02 0.035350 0.139E-03 19.3383 17 -263.566484 0.574E-03 0.966133 0.399E-02 0.035368 0.111E-03 21.2997 18 -263.566568 0.547E-03 0.966535 0.378E-02 0.035385 0.106E-03 22.5984 19 -263.566510 0.518E-03 0.966601 0.362E-02 0.035359 0.103E-03 23.6734 20 -263.566478 0.492E-03 0.966450 0.343E-02 0.035351 0.977E-04 25.0525 22 -263.566579 0.474E-03 0.967011 0.328E-02 0.035365 0.949E-04 26.1517 24 -263.566608 0.444E-03 0.967846 0.313E-02 0.035348 0.887E-04 27.5056 26 -263.566741 0.426E-03 0.968664 0.296E-02 0.035369 0.812E-04 28.7592 27 -263.566783 0.412E-03 0.969104 0.288E-02 0.035370 0.781E-04 29.9503 28 -263.566975 0.442E-03 0.969479 0.280E-02 0.035429 0.956E-04 31.0457 29 -263.567052 0.433E-03 0.969885 0.273E-02 0.035443 0.934E-04 32.1762 30 -263.567017 0.420E-03 0.969528 0.266E-02 0.035441 0.903E-04 33.2911 32 -263.566860 0.412E-03 0.969146 0.251E-02 0.035394 0.899E-04 34.7520 34 -263.567025 0.418E-03 0.969912 0.244E-02 0.035428 0.929E-04 36.6846 36 -263.567112 0.433E-03 0.970317 0.257E-02 0.035448 0.920E-04 37.8671 38 -263.567032 0.409E-03 0.969780 0.253E-02 0.035434 0.833E-04 39.0043 40 -263.566983 0.401E-03 0.969111 0.253E-02 0.035437 0.803E-04 40.1309 41 -263.566975 0.426E-03 0.969197 0.261E-02 0.035429 0.853E-04 41.1671 42 -263.567028 0.419E-03 0.969630 0.259E-02 0.035435 0.834E-04 42.2064 43 -263.566993 0.411E-03 0.969486 0.253E-02 0.035427 0.819E-04 43.2330 45 -263.567036 0.387E-03 0.969388 0.248E-02 0.035445 0.756E-04 44.4143 47 -263.567138 0.373E-03 0.970047 0.244E-02 0.035460 0.705E-04 45.5607 49 -263.567093 0.365E-03 0.969713 0.239E-02 0.035454 0.687E-04 46.9859 51 -263.567078 0.369E-03 0.969545 0.237E-02 0.035453 0.711E-04 48.0527 53 -263.567031 0.353E-03 0.969181 0.228E-02 0.035447 0.672E-04 49.1222 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.544274861008734E-002 ------- .. >>>>> [ RES MEM : 4.278309 GB ] [ VIRT MEM : 15.438648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185.175122 s ] [ CPU TIME: 15723.003164 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.278309 GB ] [ VIRT MEM : 15.438648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 185.177245 s ] [ CPU TIME: 15723.277193 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7972357628433375 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.38690876 # PT2 -0.18010339 0.00034700 # rPT2 -0.17393853 0.00033512 # # E+PT2 -263.56701216 0.00034700 # E+rPT2 -263.56084730 0.00033512 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 7.235847540116185E-003 E = -263.386908763620 Variance = 0.969086849373584 +/- 2.238788362801896E-003 PT norm = 0.188262446096101 +/- 1.755997614864485E-004 PT2 = -0.180103393197171 +/- 3.469964581099747E-004 rPT2 = -0.173938533481383 +/- 3.351189223892491E-004 E+PT2 = -263.567012156817 +/- 3.469964581099747E-004 E+rPT2 = -263.560847297102 +/- 3.351189223892491E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.16723626121 Vee = 296.617555016646 Vecp = 0.000000000000000E+000 T = 263.080728310288 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2102 -263.59626905 -0.2611 -263.59886948 -0.3209 -263.59903780 -0.3827 -263.59807520 -0.4435 -263.59747193 -0.5015 -263.59604495 -0.5509 -263.59502840 =========== =================== * Number of unique alpha determinants 22253 * Number of unique beta determinants 22254 .. >>>>> [ RES MEM : 4.221802 GB ] [ VIRT MEM : 15.376701 GB ] <<<<< .. .. >>>>> [ WALL TIME: 186.459978 s ] [ CPU TIME: 15818.166561 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 128 * Memory(Gb) 0.3464455269277096 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.3869087636 0.007236 0.608E-02 1 -263.4117642981 0.004187 0.213E-03 2 -263.4123447595 0.004182 0.156E-04 3 -263.4123867094 0.004249 0.135E-05 4 -263.4123902611 0.004255 0.102E-06 5 -263.4123905510 0.004258 0.105E-07 6 -263.4123905813 0.004260 0.135E-08 7 -263.4123905854 0.004260 0.196E-09 8 -263.4123905860 0.004260 0.225E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.326553 GB ] [ VIRT MEM : 15.547920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 188.433372 s ] [ CPU TIME: 16070.725488 s ] <<<<< .. .. >>>>> [ RES MEM : 4.175346 GB ] [ VIRT MEM : 15.333065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 188.447158 s ] [ CPU TIME: 16072.492926 s ] <<<<< .. * Energy of state 1 -263.4123905860216 * S^2 of state 1 0.4259582899128600E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.176693 GB ] [ VIRT MEM : 15.333065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 192.368874 s ] [ CPU TIME: 16236.149531 s ] <<<<< .. * Number of generators 163838 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.176693 GB ] [ VIRT MEM : 15.333065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 192.409045 s ] [ CPU TIME: 16241.289428 s ] <<<<< .. * Number of selectors 163838 * pt2_n_tasks_max 17 * PT2 Energy denominator -263.4123905860216 .. >>>>> [ RES MEM : 4.197575 GB ] [ VIRT MEM : 15.354557 GB ] <<<<< .. .. >>>>> [ WALL TIME: 192.446066 s ] [ CPU TIME: 16246.026113 s ] <<<<< .. * Number of generators 163838 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.197643 GB ] [ VIRT MEM : 15.354557 GB ] <<<<< .. .. >>>>> [ WALL TIME: 192.448711 s ] [ CPU TIME: 16246.363492 s ] <<<<< .. * Number of selectors 163838 * pt2_n_tasks_max 17 * Number of tasks 214879 * Number of fragmented tasks 14184 * Number of threads for PT2 128 * Memory (Gb) 3.154310272112489 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.572011 0.327E-02 0.899970 0.138E-01 0.029869 0.879E-03 6.6184 28 -263.570504 0.574E-03 0.890485 0.291E-02 0.029606 0.133E-03 7.7562 33 -263.570813 0.515E-03 0.892392 0.276E-02 0.029654 0.115E-03 8.7874 43 -263.570650 0.404E-03 0.890715 0.218E-02 0.029645 0.901E-04 10.1265 51 -263.570660 0.343E-03 0.890877 0.203E-02 0.029642 0.742E-04 11.2704 62 -263.570726 0.306E-03 0.890795 0.182E-02 0.029667 0.624E-04 12.3548 74 -263.570736 0.254E-03 0.891179 0.154E-02 0.029660 0.509E-04 13.3585 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.966310900119173E-002 ------- .. >>>>> [ RES MEM : 3.973465 GB ] [ VIRT MEM : 15.105408 GB ] <<<<< .. .. >>>>> [ WALL TIME: 206.882925 s ] [ CPU TIME: 18034.959911 s ] <<<<< .. * Number of generators 163838 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.973465 GB ] [ VIRT MEM : 15.105408 GB ] <<<<< .. .. >>>>> [ WALL TIME: 206.885493 s ] [ CPU TIME: 18035.289374 s ] <<<<< .. * Number of selectors 163838 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8218133576732228 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.41239059 # PT2 -0.15837106 0.00023517 # rPT2 -0.15380862 0.00022839 # # E+PT2 -263.57076165 0.00023517 # E+rPT2 -263.56619920 0.00022839 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 4.259582899128600E-003 E = -263.412390586022 Variance = 0.891369541628762 +/- 1.517987398783495E-003 PT norm = 0.172229814495609 +/- 1.303654274923018E-004 PT2 = -0.158371059199861 +/- 2.351692757384922E-004 rPT2 = -0.153808617416124 +/- 2.283943881087615E-004 E+PT2 = -263.570761645221 +/- 2.351692757384922E-004 E+rPT2 = -263.566199203438 +/- 2.283943881087615E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.17198093335 Vee = 296.573011704333 Vecp = 0.000000000000000E+000 T = 263.104534472341 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1739 -263.60709204 -0.2102 -263.60019480 -0.2611 -263.60015342 -0.3209 -263.59982523 -0.3827 -263.59888433 -0.4435 -263.59825458 -0.5015 -263.59700589 =========== =================== * Number of unique alpha determinants 40685 * Number of unique beta determinants 40682 .. >>>>> [ RES MEM : 4.041012 GB ] [ VIRT MEM : 15.171680 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.387679 s ] [ CPU TIME: 18247.615095 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 128 * Memory(Gb) 0.6726808175444603 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4123905860 0.004260 0.365E-02 1 -263.4275556316 0.003976 0.210E-03 2 -263.4280284649 0.004088 0.209E-04 3 -263.4280887166 0.004198 0.247E-05 4 -263.4280956013 0.004226 0.242E-06 5 -263.4280962542 0.004234 0.247E-07 6 -263.4280963211 0.004237 0.316E-08 7 -263.4280963292 0.004238 0.398E-09 8 -263.4280963303 0.004238 0.484E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.340118 GB ] [ VIRT MEM : 15.601379 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.081938 s ] [ CPU TIME: 18721.328850 s ] <<<<< .. .. >>>>> [ RES MEM : 4.037476 GB ] [ VIRT MEM : 15.171680 GB ] <<<<< .. .. >>>>> [ WALL TIME: 213.108577 s ] [ CPU TIME: 18724.738398 s ] <<<<< .. * Energy of state 1 -263.4280963302558 * S^2 of state 1 0.4238311949911852E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.036201 GB ] [ VIRT MEM : 15.171680 GB ] <<<<< .. .. >>>>> [ WALL TIME: 219.595541 s ] [ CPU TIME: 18855.705740 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.990467 GB ] [ VIRT MEM : 15.117950 GB ] <<<<< .. .. >>>>> [ WALL TIME: 219.671606 s ] [ CPU TIME: 18865.439791 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * PT2 Energy denominator -263.4280963302558 .. >>>>> [ RES MEM : 4.025597 GB ] [ VIRT MEM : 15.157017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 219.736973 s ] [ CPU TIME: 18873.806461 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.025833 GB ] [ VIRT MEM : 15.157017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 219.742074 s ] [ CPU TIME: 18874.458285 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * Number of tasks 408712 * Number of fragmented tasks 15617 * Number of threads for PT2 128 * Memory (Gb) 6.298236413300037 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.571378 0.412E-02 0.828421 0.277E-01 0.025961 0.702E-03 6.0145 7 -263.572385 0.206E-02 0.831281 0.132E-01 0.026242 0.368E-03 7.1069 9 -263.571903 0.157E-02 0.828943 0.100E-01 0.026150 0.283E-03 8.4382 12 -263.572454 0.119E-02 0.831267 0.745E-02 0.026287 0.223E-03 9.6003 15 -263.572191 0.102E-02 0.830641 0.625E-02 0.026203 0.198E-03 11.7531 20 -263.571804 0.829E-03 0.829630 0.493E-02 0.026092 0.163E-03 13.2310 24 -263.571952 0.713E-03 0.831272 0.439E-02 0.026105 0.139E-03 14.5561 28 -263.571901 0.652E-03 0.832055 0.394E-02 0.026059 0.127E-03 15.7484 30 -263.572154 0.634E-03 0.833774 0.386E-02 0.026104 0.123E-03 17.2659 34 -263.572046 0.558E-03 0.832907 0.343E-02 0.026084 0.105E-03 18.4894 36 -263.572234 0.542E-03 0.833905 0.331E-02 0.026121 0.103E-03 19.5447 42 -263.572308 0.465E-03 0.833742 0.286E-02 0.026154 0.889E-04 20.5969 45 -263.572520 0.432E-03 0.835459 0.272E-02 0.026177 0.803E-04 21.7143 50 -263.572728 0.397E-03 0.837033 0.264E-02 0.026205 0.703E-04 22.8921 56 -263.573084 0.421E-03 0.839201 0.264E-02 0.026263 0.777E-04 24.4507 65 -263.573037 0.394E-03 0.839130 0.247E-02 0.026251 0.726E-04 25.4596 69 -263.573104 0.384E-03 0.839752 0.247E-02 0.026255 0.697E-04 26.4639 76 -263.573278 0.359E-03 0.840679 0.230E-02 0.026290 0.657E-04 27.4760 84 -263.573328 0.323E-03 0.840969 0.210E-02 0.026299 0.582E-04 28.6679 86 -263.573355 0.316E-03 0.841107 0.206E-02 0.026305 0.570E-04 29.7945 98 -263.573154 0.295E-03 0.839997 0.192E-02 0.026267 0.529E-04 30.8014 109 -263.573010 0.279E-03 0.838929 0.184E-02 0.026248 0.493E-04 32.1899 114 -263.572978 0.268E-03 0.838733 0.178E-02 0.026242 0.465E-04 33.7296 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.623657774274195E-002 ------- .. >>>>> [ RES MEM : 4.566433 GB ] [ VIRT MEM : 15.669617 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.332560 s ] [ CPU TIME: 23306.761886 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.566433 GB ] [ VIRT MEM : 15.669617 GB ] <<<<< .. .. >>>>> [ WALL TIME: 255.344886 s ] [ CPU TIME: 23308.338231 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8370772889289803 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.42809633 # PT2 -0.14482806 0.00026993 # rPT2 -0.14112541 0.00026303 # # E+PT2 -263.57292439 0.00026993 # E+rPT2 -263.56922174 0.00026303 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 4.238311949911852E-003 E = -263.428096330256 Variance = 0.838213725167044 +/- 1.764611817765436E-003 PT norm = 0.161977090178648 +/- 1.464747140941237E-004 PT2 = -0.144828059109651 +/- 2.699299720292991E-004 rPT2 = -0.141125411284996 +/- 2.630289914466150E-004 E+PT2 = -263.572924389365 +/- 2.699299720292991E-004 E+rPT2 = -263.569221741541 +/- 2.630289914466150E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.18822421799 Vee = 296.544693408489 Vecp = 0.000000000000000E+000 T = 263.133390308589 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1538 -263.60285337 -0.1739 -263.60546264 -0.2102 -263.60126752 -0.2611 -263.60076256 -0.3209 -263.60029732 -0.3827 -263.59940837 -0.4435 -263.59879029 =========== =================== * Number of unique alpha determinants 68422 * Number of unique beta determinants 68435 .. >>>>> [ RES MEM : 4.707298 GB ] [ VIRT MEM : 15.828033 GB ] <<<<< .. .. >>>>> [ WALL TIME: 260.129302 s ] [ CPU TIME: 23622.779897 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 128 * Memory(Gb) 1.277323111891747 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4280963303 0.004238 0.277E-02 1 -263.4401616622 0.004646 0.145E-03 2 -263.4404804341 0.004744 0.166E-04 3 -263.4405293851 0.004860 0.256E-05 4 -263.4405366307 0.004890 0.317E-06 5 -263.4405374917 0.004898 0.313E-07 6 -263.4405375843 0.004901 0.424E-08 7 -263.4405375951 0.004903 0.637E-09 8 -263.4405375968 0.004903 0.103E-09 9 -263.4405375971 0.004904 0.122E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.325603 GB ] [ VIRT MEM : 16.651134 GB ] <<<<< .. .. >>>>> [ WALL TIME: 269.279883 s ] [ CPU TIME: 24782.493335 s ] <<<<< .. .. >>>>> [ RES MEM : 4.691025 GB ] [ VIRT MEM : 15.791748 GB ] <<<<< .. .. >>>>> [ WALL TIME: 269.331497 s ] [ CPU TIME: 24789.098912 s ] <<<<< .. * Energy of state 1 -263.4405375970750 * S^2 of state 1 0.4903540200383876E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.685913 GB ] [ VIRT MEM : 15.783779 GB ] <<<<< .. .. >>>>> [ WALL TIME: 277.658861 s ] [ CPU TIME: 24936.953162 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.574242 GB ] [ VIRT MEM : 15.650291 GB ] <<<<< .. .. >>>>> [ WALL TIME: 277.850576 s ] [ CPU TIME: 24961.490112 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 * PT2 Energy denominator -263.4405375970750 .. >>>>> [ RES MEM : 4.648289 GB ] [ VIRT MEM : 15.733807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 278.025517 s ] [ CPU TIME: 24983.881343 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.648289 GB ] [ VIRT MEM : 15.733807 GB ] <<<<< .. .. >>>>> [ WALL TIME: 278.034610 s ] [ CPU TIME: 24985.042933 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 * Number of tasks 809316 * Number of fragmented tasks 16658 * Number of threads for PT2 128 * Memory (Gb) 12.58615480609238 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.575010 0.362E-02 0.804921 0.244E-01 0.023477 0.565E-03 8.8696 4 -263.574403 0.249E-02 0.798392 0.177E-01 0.023464 0.372E-03 11.0846 5 -263.575217 0.206E-02 0.800961 0.135E-01 0.023664 0.353E-03 13.1467 6 -263.575252 0.165E-02 0.802281 0.109E-01 0.023631 0.290E-03 14.8740 7 -263.575181 0.139E-02 0.801761 0.911E-02 0.023623 0.243E-03 16.7540 8 -263.575123 0.116E-02 0.801775 0.761E-02 0.023597 0.207E-03 18.8306 9 -263.574868 0.105E-02 0.800228 0.686E-02 0.023550 0.188E-03 20.2494 10 -263.575566 0.118E-02 0.804378 0.746E-02 0.023670 0.208E-03 21.4804 12 -263.575366 0.125E-02 0.803469 0.757E-02 0.023629 0.221E-03 24.0022 14 -263.574973 0.116E-02 0.800395 0.711E-02 0.023584 0.204E-03 25.6297 15 -263.575429 0.116E-02 0.803598 0.731E-02 0.023647 0.198E-03 27.4005 18 -263.575568 0.103E-02 0.804197 0.635E-02 0.023678 0.179E-03 28.7391 19 -263.575477 0.976E-03 0.803297 0.605E-02 0.023672 0.169E-03 30.5457 20 -263.575402 0.928E-03 0.802835 0.575E-02 0.023662 0.161E-03 33.1727 24 -263.574906 0.832E-03 0.799779 0.497E-02 0.023577 0.149E-03 34.9752 25 -263.575008 0.804E-03 0.800293 0.480E-02 0.023598 0.145E-03 37.1328 28 -263.575015 0.738E-03 0.799680 0.433E-02 0.023619 0.138E-03 38.7360 29 -263.574893 0.723E-03 0.799187 0.421E-02 0.023592 0.136E-03 41.4968 32 -263.574652 0.667E-03 0.797624 0.394E-02 0.023557 0.125E-03 44.1845 34 -263.574641 0.650E-03 0.797327 0.381E-02 0.023562 0.124E-03 45.7945 35 -263.574664 0.631E-03 0.797088 0.371E-02 0.023577 0.122E-03 47.0752 38 -263.574421 0.600E-03 0.795651 0.356E-02 0.023538 0.114E-03 48.5856 41 -263.574560 0.562E-03 0.796518 0.334E-02 0.023558 0.107E-03 50.7713 43 -263.574737 0.552E-03 0.797810 0.331E-02 0.023581 0.104E-03 53.1597 45 -263.574722 0.536E-03 0.797771 0.320E-02 0.023576 0.998E-04 54.5682 47 -263.574753 0.525E-03 0.798069 0.313E-02 0.023579 0.973E-04 55.6384 48 -263.574679 0.513E-03 0.797117 0.313E-02 0.023581 0.946E-04 56.8943 51 -263.574739 0.512E-03 0.797421 0.308E-02 0.023596 0.959E-04 58.3049 54 -263.574825 0.489E-03 0.798106 0.295E-02 0.023608 0.923E-04 59.8197 56 -263.574883 0.468E-03 0.798616 0.283E-02 0.023613 0.886E-04 61.9453 63 -263.574918 0.444E-03 0.798263 0.266E-02 0.023637 0.844E-04 63.3466 67 -263.574957 0.430E-03 0.798796 0.259E-02 0.023634 0.807E-04 64.4201 69 -263.574920 0.419E-03 0.798485 0.254E-02 0.023630 0.784E-04 66.4704 74 -263.575038 0.401E-03 0.798928 0.243E-02 0.023660 0.754E-04 67.4844 78 -263.575225 0.404E-03 0.799706 0.242E-02 0.023700 0.760E-04 69.5076 80 -263.575252 0.395E-03 0.799811 0.236E-02 0.023705 0.743E-04 71.1377 85 -263.575207 0.390E-03 0.799533 0.230E-02 0.023698 0.743E-04 74.5673 94 -263.575139 0.366E-03 0.798944 0.216E-02 0.023692 0.693E-04 76.5005 101 -263.575223 0.345E-03 0.799649 0.205E-02 0.023700 0.649E-04 77.7521 103 -263.575172 0.341E-03 0.799216 0.204E-02 0.023694 0.639E-04 78.8501 107 -263.575198 0.331E-03 0.799629 0.198E-02 0.023692 0.620E-04 80.1925 111 -263.575257 0.321E-03 0.799948 0.192E-02 0.023702 0.604E-04 81.5050 114 -263.575194 0.315E-03 0.799461 0.190E-02 0.023693 0.590E-04 82.5734 118 -263.575097 0.312E-03 0.798801 0.188E-02 0.023681 0.581E-04 83.7354 121 -263.575150 0.310E-03 0.799073 0.185E-02 0.023690 0.583E-04 85.0582 122 -263.575169 0.308E-03 0.799191 0.184E-02 0.023694 0.579E-04 86.3609 127 -263.575128 0.298E-03 0.798784 0.178E-02 0.023691 0.561E-04 87.4640 131 -263.575175 0.297E-03 0.799045 0.176E-02 0.023700 0.556E-04 88.8060 136 -263.575175 0.290E-03 0.799181 0.172E-02 0.023696 0.541E-04 94.2491 153 -263.575150 0.261E-03 0.798871 0.154E-02 0.023694 0.489E-04 99.2321 154 -263.575158 0.259E-03 0.798953 0.154E-02 0.023694 0.486E-04 100.5869 175 -263.575210 0.250E-03 0.798813 0.148E-02 0.023715 0.465E-04 101.6112 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.370791024012261E-002 ------- .. >>>>> [ RES MEM : 3.683792 GB ] [ VIRT MEM : 14.832375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 383.312388 s ] [ CPU TIME: 38110.421606 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.644566 GB ] [ VIRT MEM : 14.789631 GB ] <<<<< .. .. >>>>> [ WALL TIME: 383.357180 s ] [ CPU TIME: 38116.154023 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8486764558608303 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.44053760 # PT2 -0.13462265 0.00024667 # rPT2 -0.13150494 0.00024096 # # E+PT2 -263.57516024 0.00024667 # E+rPT2 -263.57204254 0.00024096 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 4.903540200383876E-003 E = -263.440537597075 Variance = 0.798446096492172 +/- 1.465165082433968E-003 PT norm = 0.153973732305620 +/- 1.496649332837200E-004 PT2 = -0.134622647842685 +/- 2.466730687426430E-004 rPT2 = -0.131504940516781 +/- 2.409604011800426E-004 E+PT2 = -263.575160244918 +/- 2.466730687426430E-004 E+rPT2 = -263.572042537592 +/- 2.409604011800426E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.19749220486 Vee = 296.517200609551 Vecp = 0.000000000000000E+000 T = 263.157709827574 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1411 -263.61060080 -0.1538 -263.60622124 -0.1739 -263.60627703 -0.2102 -263.60253006 -0.2611 -263.60158599 -0.3209 -263.60093579 -0.3827 -263.60002691 =========== =================== * Number of unique alpha determinants 112011 * Number of unique beta determinants 112000 .. >>>>> [ RES MEM : 3.630669 GB ] [ VIRT MEM : 14.784214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 387.831441 s ] [ CPU TIME: 38556.364286 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 128 * Memory(Gb) 2.424019411206245 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4405375971 0.004904 0.247E-02 1 -263.4517939602 0.005470 0.175E-03 2 -263.4520542119 0.005554 0.133E-04 3 -263.4520959249 0.005693 0.246E-05 4 -263.4521029046 0.005735 0.353E-06 5 -263.4521039573 0.005737 0.440E-07 6 -263.4521040865 0.005738 0.560E-08 7 -263.4521041017 0.005739 0.770E-09 8 -263.4521041037 0.005740 0.115E-09 9 -263.4521041040 0.005740 0.201E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.172733 GB ] [ VIRT MEM : 16.821251 GB ] <<<<< .. .. >>>>> [ WALL TIME: 409.778838 s ] [ CPU TIME: 40928.456629 s ] <<<<< .. .. >>>>> [ RES MEM : 3.903236 GB ] [ VIRT MEM : 15.102489 GB ] <<<<< .. .. >>>>> [ WALL TIME: 409.881292 s ] [ CPU TIME: 40941.569180 s ] <<<<< .. * Energy of state 1 -263.4521041040346 * S^2 of state 1 0.5740399990075765E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.720230 GB ] [ VIRT MEM : 14.882366 GB ] <<<<< .. .. >>>>> [ WALL TIME: 419.271208 s ] [ CPU TIME: 41132.367895 s ] <<<<< .. * Number of generators 1310718 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.567299 GB ] [ VIRT MEM : 14.714855 GB ] <<<<< .. .. >>>>> [ WALL TIME: 419.683120 s ] [ CPU TIME: 41184.292191 s ] <<<<< .. * Number of selectors 1310718 * pt2_n_tasks_max 132 * PT2 Energy denominator -263.4521041040346 .. >>>>> [ RES MEM : 3.772320 GB ] [ VIRT MEM : 14.938560 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.075818 s ] [ CPU TIME: 41234.552722 s ] <<<<< .. * Number of generators 1310718 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.782139 GB ] [ VIRT MEM : 14.949306 GB ] <<<<< .. .. >>>>> [ WALL TIME: 420.097197 s ] [ CPU TIME: 41237.288200 s ] <<<<< .. * Number of selectors 1310718 * pt2_n_tasks_max 132 * Number of tasks 1561727 * Number of fragmented tasks 17490 * Number of threads for PT2 128 * Memory (Gb) 25.16199172981083 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.579042 0.137E-02 0.767498 0.972E-02 0.021872 0.236E-03 43.4873 4 -263.578089 0.135E-02 0.763199 0.787E-02 0.021640 0.296E-03 53.5922 5 -263.576683 0.181E-02 0.753483 0.120E-01 0.021440 0.306E-03 64.8626 6 -263.576167 0.155E-02 0.750524 0.102E-01 0.021338 0.268E-03 74.3948 7 -263.576633 0.139E-02 0.753358 0.902E-02 0.021423 0.241E-03 83.9501 8 -263.576408 0.122E-02 0.750819 0.820E-02 0.021419 0.206E-03 92.9455 9 -263.577073 0.127E-02 0.755068 0.843E-02 0.021526 0.212E-03 103.8731 10 -263.576823 0.116E-02 0.754090 0.758E-02 0.021470 0.197E-03 108.9615 12 -263.577113 0.981E-03 0.756249 0.651E-02 0.021519 0.172E-03 117.6074 13 -263.576987 0.910E-03 0.755448 0.603E-02 0.021494 0.160E-03 121.1851 14 -263.577203 0.870E-03 0.757104 0.582E-02 0.021519 0.150E-03 129.6585 15 -263.577176 0.809E-03 0.756760 0.543E-02 0.021514 0.140E-03 135.6022 17 -263.577422 0.740E-03 0.758047 0.501E-02 0.021560 0.127E-03 139.0054 18 -263.577428 0.697E-03 0.758582 0.475E-02 0.021548 0.120E-03 145.5842 19 -263.577408 0.660E-03 0.758293 0.450E-02 0.021553 0.114E-03 157.7751 20 -263.578051 0.903E-03 0.761847 0.558E-02 0.021671 0.161E-03 161.2379 21 -263.578134 0.863E-03 0.762559 0.535E-02 0.021681 0.153E-03 162.5689 22 -263.578291 0.838E-03 0.763648 0.524E-02 0.021707 0.147E-03 166.4038 23 -263.578630 0.871E-03 0.765825 0.547E-02 0.021762 0.151E-03 171.3920 25 -263.578782 0.817E-03 0.767261 0.518E-02 0.021770 0.139E-03 174.8617 26 -263.578903 0.794E-03 0.767959 0.503E-02 0.021790 0.135E-03 179.5737 27 -263.578797 0.771E-03 0.767726 0.484E-02 0.021763 0.133E-03 186.4328 28 -263.578835 0.744E-03 0.767832 0.467E-02 0.021774 0.128E-03 194.1683 29 -263.578749 0.722E-03 0.767324 0.453E-02 0.021759 0.125E-03 196.8151 30 -263.578549 0.726E-03 0.766247 0.451E-02 0.021720 0.127E-03 206.7269 32 -263.578451 0.678E-03 0.765921 0.420E-02 0.021693 0.119E-03 214.3491 33 -263.578529 0.662E-03 0.766146 0.408E-02 0.021713 0.117E-03 216.0089 34 -263.578281 0.690E-03 0.764432 0.431E-02 0.021677 0.120E-03 222.7428 35 -263.578304 0.670E-03 0.764915 0.421E-02 0.021673 0.116E-03 225.0597 36 -263.578301 0.650E-03 0.765102 0.408E-02 0.021666 0.113E-03 231.3413 38 -263.578560 0.654E-03 0.766389 0.401E-02 0.021721 0.117E-03 232.9106 39 -263.578404 0.656E-03 0.765307 0.405E-02 0.021698 0.116E-03 236.4419 40 -263.578465 0.646E-03 0.765827 0.402E-02 0.021705 0.114E-03 238.5784 41 -263.578588 0.643E-03 0.766859 0.405E-02 0.021719 0.112E-03 243.4178 42 -263.578670 0.632E-03 0.767282 0.398E-02 0.021735 0.110E-03 248.1147 43 -263.578788 0.629E-03 0.767823 0.392E-02 0.021759 0.110E-03 254.4059 44 -263.578783 0.612E-03 0.767834 0.382E-02 0.021757 0.108E-03 256.5412 45 -263.578751 0.599E-03 0.767653 0.374E-02 0.021752 0.105E-03 258.4043 46 -263.578591 0.606E-03 0.766557 0.380E-02 0.021728 0.106E-03 259.4680 47 -263.578623 0.593E-03 0.766611 0.372E-02 0.021739 0.104E-03 267.1228 48 -263.578667 0.583E-03 0.766928 0.366E-02 0.021746 0.102E-03 268.2320 50 -263.578553 0.568E-03 0.766197 0.358E-02 0.021727 0.991E-04 273.1120 51 -263.578504 0.559E-03 0.765979 0.351E-02 0.021717 0.977E-04 276.8892 52 -263.578392 0.551E-03 0.765378 0.345E-02 0.021697 0.966E-04 279.9120 54 -263.578288 0.541E-03 0.764593 0.342E-02 0.021683 0.944E-04 284.7717 55 -263.578279 0.531E-03 0.764632 0.336E-02 0.021679 0.927E-04 286.3324 56 -263.578294 0.517E-03 0.764468 0.327E-02 0.021689 0.906E-04 287.5553 58 -263.578353 0.510E-03 0.764842 0.321E-02 0.021697 0.895E-04 292.4903 59 -263.578291 0.505E-03 0.764532 0.317E-02 0.021685 0.888E-04 295.3038 63 -263.578213 0.481E-03 0.763998 0.304E-02 0.021673 0.838E-04 301.1743 65 -263.578226 0.467E-03 0.763926 0.294E-02 0.021680 0.816E-04 302.3788 67 -263.578344 0.460E-03 0.764570 0.289E-02 0.021703 0.810E-04 303.8136 68 -263.578330 0.454E-03 0.764559 0.285E-02 0.021700 0.798E-04 305.6629 69 -263.578318 0.454E-03 0.764733 0.284E-02 0.021690 0.800E-04 308.4992 70 -263.578406 0.456E-03 0.765330 0.286E-02 0.021703 0.800E-04 311.1259 73 -263.578462 0.441E-03 0.765684 0.276E-02 0.021712 0.777E-04 314.4187 74 -263.578392 0.441E-03 0.765287 0.275E-02 0.021700 0.776E-04 317.8010 75 -263.578324 0.440E-03 0.764860 0.275E-02 0.021689 0.773E-04 319.1933 76 -263.578298 0.435E-03 0.764839 0.271E-02 0.021681 0.767E-04 321.3523 77 -263.578274 0.432E-03 0.764920 0.269E-02 0.021672 0.764E-04 322.7608 78 -263.578247 0.427E-03 0.764703 0.267E-02 0.021668 0.755E-04 326.2502 80 -263.578215 0.426E-03 0.764656 0.265E-02 0.021659 0.755E-04 328.3181 82 -263.578159 0.419E-03 0.764270 0.261E-02 0.021651 0.742E-04 331.8338 83 -263.578202 0.416E-03 0.764600 0.259E-02 0.021657 0.736E-04 334.5143 85 -263.578212 0.411E-03 0.764668 0.259E-02 0.021657 0.720E-04 337.0163 86 -263.578219 0.406E-03 0.764722 0.256E-02 0.021658 0.712E-04 339.7170 89 -263.578204 0.395E-03 0.764547 0.249E-02 0.021656 0.694E-04 342.5571 91 -263.578061 0.400E-03 0.763793 0.249E-02 0.021629 0.705E-04 347.8551 93 -263.577951 0.404E-03 0.763375 0.250E-02 0.021604 0.717E-04 350.0772 95 -263.577872 0.401E-03 0.763002 0.247E-02 0.021588 0.713E-04 352.5573 96 -263.577814 0.401E-03 0.762640 0.247E-02 0.021579 0.712E-04 354.5302 98 -263.577734 0.398E-03 0.762200 0.246E-02 0.021563 0.707E-04 358.8309 101 -263.577660 0.395E-03 0.761765 0.244E-02 0.021550 0.699E-04 361.3997 103 -263.577640 0.390E-03 0.761789 0.241E-02 0.021543 0.691E-04 363.5632 104 -263.577667 0.390E-03 0.762008 0.242E-02 0.021546 0.686E-04 367.7878 105 -263.577699 0.388E-03 0.762325 0.242E-02 0.021548 0.680E-04 369.5404 108 -263.577714 0.378E-03 0.762418 0.236E-02 0.021552 0.666E-04 370.8858 109 -263.577737 0.376E-03 0.762611 0.234E-02 0.021554 0.661E-04 372.9663 110 -263.577709 0.373E-03 0.762478 0.232E-02 0.021549 0.657E-04 376.9404 113 -263.577699 0.366E-03 0.762479 0.228E-02 0.021545 0.643E-04 378.1215 114 -263.577708 0.363E-03 0.762595 0.226E-02 0.021545 0.637E-04 380.2144 117 -263.577738 0.355E-03 0.762792 0.222E-02 0.021550 0.624E-04 383.3292 119 -263.577710 0.350E-03 0.762692 0.219E-02 0.021544 0.615E-04 384.4233 120 -263.577663 0.350E-03 0.762389 0.219E-02 0.021536 0.615E-04 388.7076 124 -263.577783 0.345E-03 0.763075 0.215E-02 0.021557 0.607E-04 392.1250 126 -263.577771 0.343E-03 0.762914 0.214E-02 0.021558 0.602E-04 395.4945 128 -263.577767 0.338E-03 0.762860 0.211E-02 0.021558 0.593E-04 397.1737 131 -263.577840 0.333E-03 0.763181 0.207E-02 0.021575 0.588E-04 400.2030 134 -263.577780 0.327E-03 0.762846 0.203E-02 0.021564 0.581E-04 401.5745 135 -263.577760 0.325E-03 0.762694 0.202E-02 0.021562 0.577E-04 403.5264 137 -263.577743 0.321E-03 0.762514 0.200E-02 0.021560 0.569E-04 405.3292 138 -263.577757 0.319E-03 0.762713 0.199E-02 0.021560 0.565E-04 407.9512 142 -263.577749 0.312E-03 0.762588 0.196E-02 0.021560 0.547E-04 409.9034 143 -263.577724 0.310E-03 0.762440 0.195E-02 0.021555 0.546E-04 412.0883 145 -263.577676 0.308E-03 0.762113 0.194E-02 0.021549 0.541E-04 414.1439 146 -263.577620 0.311E-03 0.761726 0.196E-02 0.021540 0.544E-04 416.6572 149 -263.577656 0.307E-03 0.762002 0.195E-02 0.021545 0.534E-04 422.8025 153 -263.577682 0.300E-03 0.762153 0.191E-02 0.021549 0.524E-04 424.8397 155 -263.577631 0.299E-03 0.761846 0.190E-02 0.021540 0.522E-04 427.6385 157 -263.577643 0.295E-03 0.761949 0.188E-02 0.021542 0.515E-04 429.0073 158 -263.577625 0.294E-03 0.761854 0.187E-02 0.021538 0.513E-04 432.7479 162 -263.577642 0.291E-03 0.762028 0.185E-02 0.021539 0.506E-04 436.0006 167 -263.577664 0.287E-03 0.762091 0.182E-02 0.021544 0.497E-04 437.4806 168 -263.577667 0.285E-03 0.762074 0.181E-02 0.021545 0.494E-04 441.7316 171 -263.577705 0.284E-03 0.762309 0.181E-02 0.021551 0.490E-04 444.2157 173 -263.577687 0.281E-03 0.762253 0.179E-02 0.021547 0.487E-04 445.3494 174 -263.577689 0.280E-03 0.762259 0.178E-02 0.021547 0.484E-04 448.4892 176 -263.577644 0.278E-03 0.761996 0.177E-02 0.021539 0.482E-04 450.5458 177 -263.577654 0.277E-03 0.762049 0.176E-02 0.021540 0.480E-04 451.8795 181 -263.577600 0.270E-03 0.761810 0.171E-02 0.021529 0.469E-04 455.5468 182 -263.577584 0.269E-03 0.761722 0.170E-02 0.021526 0.467E-04 457.6502 187 -263.577614 0.267E-03 0.762012 0.169E-02 0.021528 0.461E-04 458.7517 188 -263.577603 0.265E-03 0.761986 0.168E-02 0.021525 0.459E-04 460.0783 190 -263.577559 0.268E-03 0.761677 0.170E-02 0.021519 0.460E-04 461.1552 191 -263.577556 0.267E-03 0.761598 0.170E-02 0.021520 0.458E-04 463.3257 192 -263.577528 0.267E-03 0.761448 0.170E-02 0.021515 0.459E-04 464.6074 194 -263.577540 0.265E-03 0.761520 0.168E-02 0.021517 0.455E-04 466.2254 195 -263.577525 0.264E-03 0.761457 0.167E-02 0.021514 0.454E-04 467.7703 198 -263.577503 0.262E-03 0.761393 0.166E-02 0.021509 0.450E-04 469.3917 199 -263.577502 0.262E-03 0.761377 0.167E-02 0.021508 0.449E-04 471.8198 203 -263.577484 0.257E-03 0.761311 0.163E-02 0.021504 0.441E-04 473.9547 207 -263.577448 0.256E-03 0.761072 0.163E-02 0.021498 0.439E-04 475.6892 210 -263.577451 0.253E-03 0.761062 0.161E-02 0.021500 0.434E-04 477.1511 213 -263.577455 0.250E-03 0.761102 0.159E-02 0.021500 0.428E-04 479.0046 214 -263.577434 0.250E-03 0.760966 0.159E-02 0.021496 0.427E-04 481.4647 215 -263.577418 0.249E-03 0.760852 0.159E-02 0.021494 0.426E-04 482.8824 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.148482969887545E-002 ------- .. >>>>> [ RES MEM : 4.777756 GB ] [ VIRT MEM : 16.029221 GB ] <<<<< .. .. >>>>> [ WALL TIME: 910.302297 s ] [ CPU TIME: 103369.424366 s ] <<<<< .. * Number of generators 1310718 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.728905 GB ] [ VIRT MEM : 15.975502 GB ] <<<<< .. .. >>>>> [ WALL TIME: 910.343735 s ] [ CPU TIME: 103374.723772 s ] <<<<< .. * Number of selectors 1310718 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8593262885721434 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.45210410 # PT2 -0.12526294 0.00024396 # rPT2 -0.12262829 0.00023883 # # E+PT2 -263.57736704 0.00024396 # E+rPT2 -263.57473240 0.00023883 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 5.740399990075765E-003 E = -263.452104104035 Variance = 0.760588512492368 +/- 1.546718356930404E-003 PT norm = 0.146577043560291 +/- 1.430717856572040E-004 PT2 = -0.125262939741937 +/- 2.439608668417231E-004 rPT2 = -0.122628291776847 +/- 2.388296524321762E-004 E+PT2 = -263.577367043777 +/- 2.439608668417231E-004 E+rPT2 = -263.574732395811 +/- 2.388296524321762E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.21151639168 Vee = 296.493850316904 Vecp = 0.000000000000000E+000 T = 263.183517800087 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1315 -263.61189200 -0.1411 -263.61124200 -0.1538 -263.60817381 -0.1739 -263.60732254 -0.2102 -263.60377269 -0.2611 -263.60247424 -0.3209 -263.60164242 =========== =================== * Number of unique alpha determinants 182400 * Number of unique beta determinants 182406 .. >>>>> [ RES MEM : 3.748444 GB ] [ VIRT MEM : 15.437340 GB ] <<<<< .. .. >>>>> [ WALL TIME: 917.595983 s ] [ CPU TIME: 104202.882613 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2621440 * Number of threads for diagonalization 128 * Memory(Gb) 4.629455622285604 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4521041040 0.005740 0.238E-02 1 -263.4634723621 0.006395 0.101E-03 2 -263.4636724455 0.006375 0.916E-05 3 -263.4637015360 0.006455 0.160E-05 4 -263.4637062386 0.006481 0.263E-06 5 -263.4637069684 0.006485 0.454E-07 6 -263.4637070988 0.006487 0.865E-08 7 -263.4637071240 0.006489 0.205E-08 8 -263.4637071295 0.006490 0.384E-09 9 -263.4637071305 0.006490 0.522E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 6.302486 GB ] [ VIRT MEM : 18.883507 GB ] <<<<< .. .. >>>>> [ WALL TIME: 960.682463 s ] [ CPU TIME: 108914.383284 s ] <<<<< .. .. >>>>> [ RES MEM : 3.685253 GB ] [ VIRT MEM : 15.360054 GB ] <<<<< .. .. >>>>> [ WALL TIME: 960.906161 s ] [ CPU TIME: 108932.536345 s ] <<<<< .. * Energy of state 1 -263.4637071304792 * S^2 of state 1 0.6490247879917462E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.669651 GB ] [ VIRT MEM : 15.360054 GB ] <<<<< .. .. >>>>> [ WALL TIME: 978.261256 s ] [ CPU TIME: 109175.707794 s ] <<<<< .. * Number of generators 2621437 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.723347 GB ] [ VIRT MEM : 15.398129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 979.039328 s ] [ CPU TIME: 109253.002596 s ] <<<<< .. * Number of selectors 2621437 * pt2_n_tasks_max 263 * PT2 Energy denominator -263.4637071304792 .. >>>>> [ RES MEM : 4.053913 GB ] [ VIRT MEM : 15.747742 GB ] <<<<< .. .. >>>>> [ WALL TIME: 979.847138 s ] [ CPU TIME: 109354.223665 s ] <<<<< .. * Number of generators 2621437 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.054161 GB ] [ VIRT MEM : 15.747742 GB ] <<<<< .. .. >>>>> [ WALL TIME: 979.884627 s ] [ CPU TIME: 109359.020149 s ] <<<<< .. * Number of selectors 2621437 * pt2_n_tasks_max 263 * Number of tasks 3040820 * Number of fragmented tasks 18013 * Number of threads for PT2 128 * Memory (Gb) 50.31359922509640 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.577281 0.157E-02 0.701725 0.143E-01 0.019118 0.177E-03 136.6416 4 -263.577260 0.105E-02 0.702528 0.960E-02 0.019074 0.126E-03 171.2304 5 -263.577005 0.850E-03 0.702853 0.739E-02 0.018993 0.128E-03 204.6798 6 -263.578228 0.146E-02 0.708122 0.820E-02 0.019252 0.292E-03 240.8170 7 -263.577291 0.157E-02 0.702725 0.888E-02 0.019078 0.305E-03 263.5380 8 -263.578536 0.186E-02 0.709515 0.104E-01 0.019307 0.353E-03 298.9617 9 -263.578384 0.164E-02 0.708398 0.917E-02 0.019290 0.311E-03 330.1357 10 -263.578455 0.146E-02 0.708306 0.814E-02 0.019311 0.276E-03 333.9923 11 -263.579202 0.152E-02 0.713567 0.912E-02 0.019419 0.273E-03 342.8053 12 -263.579127 0.139E-02 0.713732 0.830E-02 0.019391 0.250E-03 360.7305 13 -263.579294 0.129E-02 0.715238 0.776E-02 0.019406 0.231E-03 373.5892 14 -263.579053 0.122E-02 0.714062 0.728E-02 0.019356 0.219E-03 397.7016 15 -263.579006 0.113E-02 0.713607 0.678E-02 0.019353 0.204E-03 423.5699 17 -263.578879 0.104E-02 0.712432 0.635E-02 0.019341 0.183E-03 432.5311 18 -263.579134 0.101E-02 0.714120 0.622E-02 0.019376 0.177E-03 448.7474 19 -263.579351 0.993E-03 0.715328 0.613E-02 0.019417 0.173E-03 475.1969 20 -263.579233 0.949E-03 0.714501 0.587E-02 0.019400 0.165E-03 500.7067 21 -263.579251 0.902E-03 0.714918 0.560E-02 0.019394 0.157E-03 504.7718 22 -263.579395 0.870E-03 0.716564 0.553E-02 0.019397 0.150E-03 516.6621 23 -263.579544 0.845E-03 0.717775 0.543E-02 0.019414 0.145E-03 527.2892 24 -263.579455 0.814E-03 0.717352 0.521E-02 0.019394 0.140E-03 539.5498 25 -263.579315 0.789E-03 0.716243 0.509E-02 0.019378 0.134E-03 551.2560 26 -263.579295 0.758E-03 0.716265 0.489E-02 0.019371 0.129E-03 553.4802 27 -263.579309 0.729E-03 0.716554 0.471E-02 0.019368 0.124E-03 576.8373 28 -263.579082 0.739E-03 0.714507 0.499E-02 0.019349 0.121E-03 599.7671 29 -263.579158 0.717E-03 0.714969 0.483E-02 0.019363 0.118E-03 620.9745 30 -263.578983 0.714E-03 0.714004 0.477E-02 0.019330 0.118E-03 636.9790 31 -263.578971 0.691E-03 0.713989 0.458E-02 0.019326 0.116E-03 645.9064 32 -263.578923 0.671E-03 0.713828 0.444E-02 0.019312 0.113E-03 662.8944 33 -263.578955 0.651E-03 0.714183 0.431E-02 0.019314 0.109E-03 675.1522 34 -263.578885 0.637E-03 0.714177 0.418E-02 0.019291 0.108E-03 695.4920 35 -263.578948 0.622E-03 0.714241 0.406E-02 0.019308 0.106E-03 700.8511 36 -263.578861 0.610E-03 0.713508 0.401E-02 0.019300 0.104E-03 710.1550 37 -263.578688 0.615E-03 0.712584 0.398E-02 0.019267 0.106E-03 713.7667 38 -263.578815 0.612E-03 0.713391 0.396E-02 0.019289 0.106E-03 724.2659 39 -263.578823 0.596E-03 0.713570 0.386E-02 0.019285 0.103E-03 727.3242 40 -263.578922 0.590E-03 0.714505 0.388E-02 0.019293 0.101E-03 738.6095 41 -263.578981 0.578E-03 0.714883 0.380E-02 0.019303 0.986E-04 753.5826 42 -263.578979 0.562E-03 0.714926 0.372E-02 0.019300 0.953E-04 768.6855 43 -263.579029 0.551E-03 0.715077 0.364E-02 0.019315 0.942E-04 789.0415 44 -263.579236 0.577E-03 0.716535 0.384E-02 0.019344 0.967E-04 793.3759 45 -263.579198 0.568E-03 0.716014 0.380E-02 0.019346 0.945E-04 802.0948 46 -263.579002 0.594E-03 0.714832 0.393E-02 0.019313 0.992E-04 805.5923 47 -263.578989 0.582E-03 0.714794 0.384E-02 0.019311 0.970E-04 821.3058 48 -263.578808 0.598E-03 0.713807 0.389E-02 0.019277 0.101E-03 826.9096 49 -263.578915 0.594E-03 0.714270 0.385E-02 0.019302 0.101E-03 838.0349 50 -263.578789 0.595E-03 0.713531 0.384E-02 0.019280 0.101E-03 844.8368 51 -263.578857 0.587E-03 0.713797 0.377E-02 0.019295 0.101E-03 854.3082 52 -263.578887 0.572E-03 0.714013 0.366E-02 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263 -263.579024 0.250E-03 0.715650 0.156E-02 0.019305 0.431E-04 1487.3427 264 -263.579031 0.249E-03 0.715673 0.156E-02 0.019306 0.430E-04 1489.3464 266 -263.579031 0.247E-03 0.715680 0.155E-02 0.019306 0.427E-04 1494.4833 268 -263.579061 0.247E-03 0.715851 0.154E-02 0.019311 0.426E-04 1497.7877 270 -263.579035 0.247E-03 0.715697 0.154E-02 0.019307 0.426E-04 1503.3593 272 -263.578995 0.245E-03 0.715495 0.153E-02 0.019299 0.425E-04 1508.1284 276 -263.579007 0.245E-03 0.715552 0.152E-02 0.019301 0.424E-04 1512.1951 277 -263.579008 0.244E-03 0.715576 0.152E-02 0.019301 0.422E-04 1516.1171 279 -263.579019 0.242E-03 0.715616 0.151E-02 0.019303 0.420E-04 1519.9837 281 -263.579023 0.241E-03 0.715638 0.150E-02 0.019304 0.417E-04 1523.5852 284 -263.579041 0.238E-03 0.715770 0.147E-02 0.019306 0.415E-04 1526.3644 285 -263.579036 0.238E-03 0.715740 0.147E-02 0.019305 0.413E-04 1527.9082 287 -263.579059 0.237E-03 0.715919 0.147E-02 0.019308 0.411E-04 1531.1171 289 -263.579067 0.238E-03 0.715966 0.147E-02 0.019309 0.413E-04 1535.9012 292 -263.579037 0.236E-03 0.715805 0.146E-02 0.019304 0.410E-04 1537.3513 293 -263.579047 0.235E-03 0.715870 0.146E-02 0.019305 0.409E-04 1542.6140 294 -263.579074 0.236E-03 0.716090 0.147E-02 0.019309 0.409E-04 1544.9045 296 -263.579086 0.236E-03 0.716103 0.147E-02 0.019312 0.410E-04 1546.1748 297 -263.579092 0.236E-03 0.716151 0.146E-02 0.019313 0.409E-04 1547.2832 298 -263.579070 0.236E-03 0.715996 0.147E-02 0.019310 0.408E-04 1553.6126 302 -263.579106 0.233E-03 0.716236 0.144E-02 0.019315 0.405E-04 1556.2824 303 -263.579103 0.233E-03 0.716210 0.144E-02 0.019315 0.403E-04 1558.6363 305 -263.579081 0.232E-03 0.716069 0.143E-02 0.019312 0.401E-04 1561.1145 306 -263.579102 0.232E-03 0.716191 0.143E-02 0.019315 0.402E-04 1564.2238 307 -263.579116 0.232E-03 0.716284 0.143E-02 0.019317 0.401E-04 1568.2359 310 -263.579102 0.230E-03 0.716170 0.143E-02 0.019316 0.399E-04 1572.3448 311 -263.579092 0.230E-03 0.716107 0.142E-02 0.019314 0.398E-04 1578.0817 314 -263.579095 0.228E-03 0.716097 0.141E-02 0.019315 0.395E-04 1579.8220 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.931536828272392E-002 ------- .. >>>>> [ RES MEM : 5.250023 GB ] [ VIRT MEM : 16.632195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2572.579852 s ] [ CPU TIME: 311811.183875 s ] <<<<< .. * Number of generators 2621437 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.249969 GB ] [ VIRT MEM : 16.632198 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2572.650102 s ] [ CPU TIME: 311819.907279 s ] <<<<< .. * Number of selectors 2621437 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8704621078547801 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.46370713 # PT2 -0.11538963 0.00022577 # rPT2 -0.11320307 0.00022149 # # E+PT2 -263.57909676 0.00022577 # E+rPT2 -263.57691020 0.00022149 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 6.490247879917462E-003 E = -263.463707130479 Variance = 0.716116662621103 +/- 1.397677508506671E-003 PT norm = 0.138979740547764 +/- 1.407564343604542E-004 PT2 = -0.115389626019439 +/- 2.257701269030997E-004 rPT2 = -0.113203067087903 +/- 2.214919287280663E-004 E+PT2 = -263.579096756499 +/- 2.257701269030997E-004 E+rPT2 = -263.576910197567 +/- 2.214919287280663E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.22383776199 Vee = 296.469957244425 Vecp = 0.000000000000000E+000 T = 263.208129216426 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1226 -263.60306701 -0.1315 -263.60708396 -0.1411 -263.60855954 -0.1538 -263.60752812 -0.1739 -263.60714833 -0.2102 -263.60431179 -0.2611 -263.60298757 =========== =================== * Number of unique alpha determinants 300268 * Number of unique beta determinants 300344 .. >>>>> [ RES MEM : 5.320950 GB ] [ VIRT MEM : 17.499573 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2588.507975 s ] [ CPU TIME: 313537.893227 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 128 * Memory(Gb) 8.920379403978586 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4637071305 0.006490 0.237E-02 1 -263.4754616151 0.006799 0.232E-03 2 -263.4757092571 0.006868 0.120E-04 3 -263.4757467150 0.006956 0.168E-05 4 -263.4757518697 0.006987 0.231E-06 5 -263.4757525845 0.006986 0.318E-07 6 -263.4757526799 0.006983 0.587E-08 7 -263.4757526957 0.006982 0.104E-08 8 -263.4757526986 0.006981 0.194E-09 9 -263.4757526992 0.006981 0.354E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 10.348286 GB ] [ VIRT MEM : 24.344917 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2693.351818 s ] [ CPU TIME: 324933.712113 s ] <<<<< .. .. >>>>> [ RES MEM : 5.113865 GB ] [ VIRT MEM : 17.298027 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2693.803733 s ] [ CPU TIME: 324946.340396 s ] <<<<< .. * Energy of state 1 -263.4757526991879 * S^2 of state 1 0.6980545405500038E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.098175 GB ] [ VIRT MEM : 17.298641 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2727.983663 s ] [ CPU TIME: 325315.620974 s ] <<<<< .. * Number of generators 5242876 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.013943 GB ] [ VIRT MEM : 16.810848 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2729.574990 s ] [ CPU TIME: 325453.967504 s ] <<<<< .. * Number of selectors 5242876 * pt2_n_tasks_max 525 * PT2 Energy denominator -263.4757526991879 .. >>>>> [ RES MEM : 5.718521 GB ] [ VIRT MEM : 17.568672 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2731.561815 s ] [ CPU TIME: 325698.781743 s ] <<<<< .. * Number of generators 5242876 * Number of comb teeth 100 .. >>>>> [ RES MEM : 5.719963 GB ] [ VIRT MEM : 17.568672 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2731.645043 s ] [ CPU TIME: 325701.132755 s ] <<<<< .. * Number of selectors 5242876 * pt2_n_tasks_max 525 * Number of tasks 5922564 * Number of fragmented tasks 18330 * Number of threads for PT2 128 * Memory (Gb) 58.56300031587482 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.579068 0.324E-02 0.657956 0.220E-01 0.016866 0.546E-03 411.1046 4 -263.581617 0.357E-02 0.673432 0.226E-01 0.017286 0.594E-03 520.7467 5 -263.581971 0.273E-02 0.675991 0.174E-01 0.017329 0.452E-03 618.0216 6 -263.582501 0.227E-02 0.682037 0.154E-01 0.017349 0.365E-03 712.5241 7 -263.582438 0.190E-02 0.680098 0.131E-01 0.017376 0.306E-03 787.0137 8 -263.583447 0.195E-02 0.686244 0.129E-01 0.017548 0.320E-03 886.2547 9 -263.582394 0.203E-02 0.680513 0.128E-01 0.017356 0.344E-03 980.3626 10 -263.581573 0.199E-02 0.674991 0.127E-01 0.017225 0.334E-03 1003.2282 11 -263.581012 0.189E-02 0.671188 0.121E-01 0.017138 0.314E-03 1020.5591 12 -263.580210 0.190E-02 0.666192 0.122E-01 0.017006 0.316E-03 1079.9071 13 -263.580322 0.175E-02 0.666455 0.112E-01 0.017034 0.292E-03 1121.7773 14 -263.580496 0.163E-02 0.667023 0.103E-01 0.017073 0.273E-03 1186.4864 15 -263.581190 0.167E-02 0.671271 0.105E-01 0.017189 0.280E-03 1244.2257 16 -263.580906 0.159E-02 0.670216 0.989E-02 0.017126 0.269E-03 1252.6699 17 -263.580690 0.150E-02 0.669043 0.936E-02 0.017088 0.256E-03 1278.6866 18 -263.580768 0.142E-02 0.669245 0.882E-02 0.017110 0.242E-03 1327.8639 19 -263.580867 0.135E-02 0.669547 0.835E-02 0.017136 0.230E-03 1401.6754 20 -263.581080 0.129E-02 0.670415 0.797E-02 0.017179 0.223E-03 1482.8927 21 -263.580909 0.124E-02 0.669339 0.765E-02 0.017152 0.213E-03 1484.1728 22 -263.580654 0.121E-02 0.667500 0.744E-02 0.017114 0.207E-03 1511.7255 23 -263.580451 0.117E-02 0.666166 0.723E-02 0.017082 0.200E-03 1539.7741 24 -263.580751 0.116E-02 0.668183 0.723E-02 0.017130 0.198E-03 1575.2378 25 -263.580958 0.113E-02 0.669106 0.699E-02 0.017172 0.195E-03 1593.3291 26 -263.580963 0.109E-02 0.669160 0.671E-02 0.017175 0.187E-03 1607.8282 27 -263.581011 0.105E-02 0.669714 0.648E-02 0.017176 0.180E-03 1671.3906 28 -263.580958 0.101E-02 0.669592 0.624E-02 0.017162 0.174E-03 1739.8817 29 -263.581074 0.983E-03 0.670516 0.609E-02 0.017174 0.168E-03 1793.3994 30 -263.581223 0.961E-03 0.671158 0.594E-02 0.017206 0.165E-03 1855.0252 31 -263.580841 0.101E-02 0.668912 0.617E-02 0.017140 0.173E-03 1866.7522 32 -263.580657 0.991E-03 0.667561 0.613E-02 0.017113 0.170E-03 1925.4870 33 -263.580670 0.960E-03 0.667694 0.592E-02 0.017112 0.165E-03 1942.4976 34 -263.580669 0.931E-03 0.667530 0.574E-02 0.017114 0.160E-03 2011.0758 35 -263.580679 0.904E-03 0.667628 0.558E-02 0.017114 0.155E-03 2026.2558 36 -263.580646 0.881E-03 0.667373 0.545E-02 0.017109 0.151E-03 2059.5543 37 -263.580422 0.886E-03 0.665799 0.553E-02 0.017075 0.151E-03 2081.7313 38 -263.580325 0.868E-03 0.665034 0.544E-02 0.017063 0.147E-03 2089.9550 39 -263.580346 0.845E-03 0.665460 0.531E-02 0.017058 0.143E-03 2120.7802 40 -263.580196 0.838E-03 0.664507 0.526E-02 0.017036 0.142E-03 2135.0963 41 -263.580186 0.821E-03 0.664660 0.516E-02 0.017028 0.139E-03 2186.8935 42 -263.580215 0.802E-03 0.664750 0.503E-02 0.017034 0.136E-03 2243.4362 43 -263.579976 0.819E-03 0.663178 0.516E-02 0.016997 0.138E-03 2292.5981 44 -263.580295 0.862E-03 0.664950 0.535E-02 0.017055 0.147E-03 2307.7434 45 -263.580360 0.843E-03 0.665586 0.525E-02 0.017060 0.144E-03 2327.4508 46 -263.580156 0.848E-03 0.664664 0.521E-02 0.017019 0.146E-03 2334.3115 47 -263.580194 0.830E-03 0.665111 0.512E-02 0.017019 0.143E-03 2382.8367 48 -263.580170 0.813E-03 0.664892 0.501E-02 0.017016 0.140E-03 2396.6146 49 -263.580176 0.796E-03 0.664897 0.491E-02 0.017017 0.137E-03 2412.0809 50 -263.580210 0.781E-03 0.665213 0.482E-02 0.017019 0.134E-03 2441.7150 51 -263.580103 0.773E-03 0.664522 0.478E-02 0.017002 0.133E-03 2461.6249 52 -263.580153 0.764E-03 0.664925 0.472E-02 0.017008 0.131E-03 2482.0283 53 -263.580166 0.749E-03 0.665123 0.464E-02 0.017007 0.128E-03 2495.4716 54 -263.580352 0.759E-03 0.666256 0.469E-02 0.017038 0.130E-03 2517.6810 55 -263.580494 0.756E-03 0.666911 0.464E-02 0.017068 0.130E-03 2531.4451 56 -263.580471 0.743E-03 0.666784 0.456E-02 0.017064 0.128E-03 2547.3162 57 -263.580557 0.735E-03 0.667336 0.451E-02 0.017078 0.127E-03 2552.3868 58 -263.580598 0.723E-03 0.667506 0.444E-02 0.017087 0.125E-03 2571.6703 59 -263.580622 0.711E-03 0.667949 0.439E-02 0.017084 0.123E-03 2577.5557 60 -263.580635 0.699E-03 0.668062 0.431E-02 0.017085 0.121E-03 2594.3135 61 -263.580652 0.688E-03 0.668213 0.424E-02 0.017086 0.119E-03 2601.7625 62 -263.580699 0.680E-03 0.668470 0.420E-02 0.017094 0.117E-03 2619.7733 63 -263.580807 0.678E-03 0.669026 0.417E-02 0.017114 0.117E-03 2644.1478 64 -263.580830 0.667E-03 0.669140 0.411E-02 0.017118 0.115E-03 2646.0251 65 -263.580895 0.660E-03 0.669505 0.406E-02 0.017131 0.114E-03 2661.2069 66 -263.580837 0.653E-03 0.669162 0.401E-02 0.017122 0.113E-03 2663.9313 67 -263.580788 0.645E-03 0.668850 0.396E-02 0.017115 0.111E-03 2671.9875 68 -263.580777 0.637E-03 0.668849 0.392E-02 0.017112 0.110E-03 2693.4009 69 -263.580818 0.629E-03 0.669178 0.387E-02 0.017117 0.108E-03 2713.6626 70 -263.580761 0.623E-03 0.668734 0.384E-02 0.017109 0.107E-03 2715.1752 71 -263.580796 0.615E-03 0.668836 0.379E-02 0.017118 0.106E-03 2741.1488 73 -263.580878 0.601E-03 0.669388 0.372E-02 0.017129 0.103E-03 2748.8595 74 -263.580973 0.601E-03 0.670005 0.372E-02 0.017144 0.103E-03 2779.2566 75 -263.580918 0.594E-03 0.669613 0.369E-02 0.017136 0.102E-03 2788.4308 76 -263.580883 0.588E-03 0.669456 0.365E-02 0.017129 0.101E-03 2799.1173 77 -263.580819 0.583E-03 0.669035 0.363E-02 0.017119 0.999E-04 2824.9960 78 -263.580771 0.578E-03 0.668662 0.360E-02 0.017112 0.988E-04 2834.4359 79 -263.580856 0.577E-03 0.669141 0.358E-02 0.017127 0.986E-04 2837.1527 80 -263.580897 0.571E-03 0.669383 0.355E-02 0.017133 0.976E-04 2858.9605 81 -263.580946 0.566E-03 0.669835 0.353E-02 0.017138 0.965E-04 2871.6920 82 -263.580994 0.561E-03 0.670207 0.351E-02 0.017144 0.955E-04 2887.9480 83 -263.580961 0.555E-03 0.669949 0.348E-02 0.017140 0.944E-04 2899.5343 84 -263.580943 0.549E-03 0.669812 0.342E-02 0.017136 0.934E-04 2910.8464 85 -263.580852 0.550E-03 0.669192 0.344E-02 0.017123 0.933E-04 2924.2514 86 -263.580941 0.550E-03 0.669734 0.344E-02 0.017138 0.934E-04 2933.2903 87 -263.580975 0.545E-03 0.669808 0.340E-02 0.017147 0.928E-04 2951.5299 88 -263.580968 0.539E-03 0.669723 0.336E-02 0.017147 0.917E-04 2954.0877 89 -263.581038 0.538E-03 0.670138 0.335E-02 0.017159 0.915E-04 2968.7816 90 -263.581066 0.532E-03 0.670159 0.331E-02 0.017167 0.908E-04 2978.0159 91 -263.581113 0.528E-03 0.670327 0.328E-02 0.017177 0.904E-04 3004.0797 92 -263.581066 0.525E-03 0.670002 0.326E-02 0.017170 0.897E-04 3014.7682 93 -263.581092 0.518E-03 0.670247 0.322E-02 0.017172 0.887E-04 3026.2131 94 -263.581117 0.513E-03 0.670435 0.319E-02 0.017175 0.878E-04 3029.6075 95 -263.581061 0.511E-03 0.670174 0.317E-02 0.017164 0.876E-04 3040.4279 96 -263.581079 0.506E-03 0.670260 0.314E-02 0.017168 0.867E-04 3053.4545 97 -263.581140 0.504E-03 0.670605 0.312E-02 0.017179 0.866E-04 3066.4300 98 -263.581078 0.500E-03 0.670215 0.309E-02 0.017169 0.859E-04 3078.9530 100 -263.581043 0.491E-03 0.669935 0.303E-02 0.017165 0.843E-04 3084.4344 101 -263.581063 0.486E-03 0.670105 0.301E-02 0.017167 0.835E-04 3092.3499 102 -263.581090 0.482E-03 0.670437 0.300E-02 0.017167 0.827E-04 3095.4209 103 -263.581067 0.478E-03 0.670320 0.297E-02 0.017162 0.820E-04 3104.1345 104 -263.581084 0.474E-03 0.670475 0.295E-02 0.017164 0.812E-04 3116.3378 105 -263.581144 0.473E-03 0.670861 0.294E-02 0.017173 0.809E-04 3122.7858 107 -263.581096 0.466E-03 0.670480 0.291E-02 0.017167 0.797E-04 3132.6080 109 -263.581091 0.457E-03 0.670329 0.286E-02 0.017170 0.780E-04 3138.5258 110 -263.581016 0.459E-03 0.669867 0.287E-02 0.017158 0.782E-04 3152.9861 111 -263.581010 0.455E-03 0.669878 0.284E-02 0.017155 0.776E-04 3160.5919 112 -263.581009 0.450E-03 0.670005 0.282E-02 0.017152 0.769E-04 3163.0351 113 -263.580950 0.450E-03 0.669600 0.282E-02 0.017143 0.767E-04 3172.2036 114 -263.580986 0.448E-03 0.669795 0.281E-02 0.017150 0.763E-04 3180.1797 115 -263.580914 0.450E-03 0.669348 0.282E-02 0.017138 0.766E-04 3190.3006 116 -263.580879 0.447E-03 0.669041 0.281E-02 0.017135 0.760E-04 3192.4997 118 -263.580946 0.444E-03 0.669358 0.277E-02 0.017148 0.761E-04 3200.3651 119 -263.580904 0.442E-03 0.669072 0.276E-02 0.017141 0.758E-04 3202.9148 120 -263.580879 0.440E-03 0.668927 0.274E-02 0.017137 0.753E-04 3219.5029 122 -263.580891 0.436E-03 0.668992 0.272E-02 0.017139 0.744E-04 3227.0395 123 -263.580920 0.433E-03 0.669173 0.271E-02 0.017144 0.740E-04 3236.2524 124 -263.580906 0.430E-03 0.669077 0.269E-02 0.017142 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0.425E-04 4458.3276 362 -263.581018 0.247E-03 0.669255 0.153E-02 0.017169 0.423E-04 4463.7442 363 -263.581010 0.247E-03 0.669224 0.152E-02 0.017167 0.423E-04 4471.4715 364 -263.581001 0.246E-03 0.669165 0.152E-02 0.017166 0.422E-04 4477.5241 366 -263.581017 0.245E-03 0.669272 0.151E-02 0.017168 0.420E-04 4486.0189 367 -263.581013 0.245E-03 0.669257 0.151E-02 0.017167 0.419E-04 4487.8650 370 -263.580972 0.244E-03 0.668970 0.150E-02 0.017162 0.417E-04 4490.1679 371 -263.581004 0.245E-03 0.669140 0.151E-02 0.017168 0.421E-04 4501.7725 372 -263.581003 0.245E-03 0.669125 0.151E-02 0.017168 0.419E-04 4505.2747 373 -263.581003 0.244E-03 0.669156 0.150E-02 0.017168 0.418E-04 4512.0369 374 -263.580979 0.245E-03 0.669013 0.150E-02 0.017163 0.419E-04 4515.4042 378 -263.581021 0.246E-03 0.669306 0.151E-02 0.017170 0.421E-04 4529.3666 379 -263.581031 0.245E-03 0.669338 0.151E-02 0.017172 0.420E-04 4533.0746 380 -263.581044 0.245E-03 0.669414 0.151E-02 0.017174 0.420E-04 4541.4095 381 -263.581050 0.244E-03 0.669456 0.150E-02 0.017175 0.419E-04 4543.8038 383 -263.581044 0.243E-03 0.669414 0.150E-02 0.017174 0.417E-04 4554.1966 384 -263.581026 0.243E-03 0.669306 0.150E-02 0.017171 0.417E-04 4563.0240 386 -263.581026 0.242E-03 0.669314 0.149E-02 0.017171 0.416E-04 4568.8851 387 -263.581008 0.242E-03 0.669215 0.149E-02 0.017168 0.416E-04 4571.5106 388 -263.581022 0.242E-03 0.669302 0.149E-02 0.017170 0.415E-04 4583.9805 392 -263.581041 0.241E-03 0.669359 0.148E-02 0.017174 0.414E-04 4590.8365 393 -263.581040 0.241E-03 0.669360 0.148E-02 0.017174 0.413E-04 4595.7069 394 -263.581047 0.240E-03 0.669395 0.148E-02 0.017176 0.412E-04 4598.4642 395 -263.581055 0.239E-03 0.669456 0.146E-02 0.017176 0.410E-04 4609.2472 396 -263.581051 0.238E-03 0.669421 0.146E-02 0.017176 0.409E-04 4613.1570 398 -263.581058 0.237E-03 0.669448 0.145E-02 0.017178 0.407E-04 4617.8452 400 -263.581059 0.236E-03 0.669433 0.145E-02 0.017178 0.405E-04 4624.3655 402 -263.581078 0.236E-03 0.669524 0.144E-02 0.017182 0.405E-04 4626.9640 404 -263.581096 0.235E-03 0.669637 0.144E-02 0.017185 0.404E-04 4637.4847 405 -263.581097 0.234E-03 0.669660 0.144E-02 0.017185 0.403E-04 4640.1701 406 -263.581089 0.234E-03 0.669608 0.143E-02 0.017183 0.402E-04 4646.8823 407 -263.581084 0.233E-03 0.669572 0.143E-02 0.017182 0.401E-04 4650.3754 409 -263.581079 0.233E-03 0.669584 0.143E-02 0.017181 0.401E-04 4654.3125 411 -263.581088 0.232E-03 0.669656 0.142E-02 0.017182 0.399E-04 4665.0958 412 -263.581085 0.232E-03 0.669618 0.142E-02 0.017182 0.398E-04 4666.5292 414 -263.581067 0.231E-03 0.669507 0.142E-02 0.017179 0.397E-04 4671.1417 415 -263.581053 0.231E-03 0.669436 0.141E-02 0.017176 0.397E-04 4673.6612 417 -263.581070 0.230E-03 0.669524 0.141E-02 0.017179 0.396E-04 4678.0228 418 -263.581068 0.230E-03 0.669546 0.141E-02 0.017178 0.395E-04 4682.0839 421 -263.581081 0.229E-03 0.669656 0.140E-02 0.017180 0.394E-04 4694.5100 422 -263.581098 0.229E-03 0.669739 0.140E-02 0.017183 0.395E-04 4699.1057 423 -263.581106 0.229E-03 0.669779 0.140E-02 0.017185 0.394E-04 4701.0720 424 -263.581101 0.228E-03 0.669759 0.139E-02 0.017183 0.394E-04 4706.7780 425 -263.581087 0.228E-03 0.669676 0.139E-02 0.017181 0.393E-04 4709.8034 430 -263.581087 0.227E-03 0.669633 0.138E-02 0.017183 0.392E-04 4721.6860 432 -263.581061 0.227E-03 0.669489 0.138E-02 0.017178 0.392E-04 4729.3839 433 -263.581083 0.227E-03 0.669616 0.138E-02 0.017182 0.393E-04 4733.9135 436 -263.581067 0.226E-03 0.669519 0.138E-02 0.017179 0.391E-04 4737.1667 439 -263.581046 0.226E-03 0.669400 0.138E-02 0.017175 0.390E-04 4748.0222 440 -263.581060 0.226E-03 0.669498 0.138E-02 0.017177 0.390E-04 4752.6908 441 -263.581047 0.226E-03 0.669422 0.137E-02 0.017175 0.390E-04 4756.6734 442 -263.581044 0.225E-03 0.669398 0.137E-02 0.017174 0.389E-04 4761.1747 444 -263.581050 0.224E-03 0.669393 0.137E-02 0.017177 0.386E-04 4763.8772 448 -263.581053 0.222E-03 0.669388 0.135E-02 0.017178 0.383E-04 4775.9327 450 -263.581033 0.221E-03 0.669271 0.135E-02 0.017174 0.382E-04 4777.2891 452 -263.581013 0.221E-03 0.669160 0.135E-02 0.017171 0.381E-04 4782.9770 454 -263.580992 0.221E-03 0.669014 0.135E-02 0.017168 0.381E-04 4792.3527 457 -263.580973 0.220E-03 0.668908 0.134E-02 0.017164 0.380E-04 4803.3037 459 -263.580983 0.220E-03 0.668965 0.134E-02 0.017166 0.381E-04 4804.5126 460 -263.580977 0.220E-03 0.668912 0.134E-02 0.017165 0.380E-04 4806.7090 462 -263.580964 0.220E-03 0.668816 0.134E-02 0.017163 0.379E-04 4810.9677 463 -263.580971 0.219E-03 0.668847 0.134E-02 0.017165 0.379E-04 4816.4910 466 -263.580992 0.219E-03 0.669023 0.134E-02 0.017167 0.378E-04 4820.4815 471 -263.581000 0.219E-03 0.669102 0.133E-02 0.017168 0.377E-04 4821.8899 472 -263.580987 0.219E-03 0.669034 0.133E-02 0.017165 0.378E-04 4832.8425 474 -263.580964 0.219E-03 0.668887 0.133E-02 0.017162 0.377E-04 4838.9757 475 -263.580955 0.218E-03 0.668845 0.133E-02 0.017160 0.376E-04 4841.6046 476 -263.580960 0.218E-03 0.668881 0.133E-02 0.017161 0.376E-04 4844.1869 479 -263.580962 0.218E-03 0.668921 0.133E-02 0.017160 0.376E-04 4848.1202 481 -263.580961 0.217E-03 0.668929 0.132E-02 0.017160 0.375E-04 4860.8123 483 -263.580973 0.217E-03 0.668992 0.132E-02 0.017162 0.374E-04 4866.3712 484 -263.580979 0.216E-03 0.669026 0.132E-02 0.017163 0.373E-04 4869.5746 485 -263.580966 0.216E-03 0.668943 0.132E-02 0.017161 0.373E-04 4872.2423 487 -263.580988 0.216E-03 0.669063 0.131E-02 0.017165 0.373E-04 4876.3565 489 -263.581000 0.216E-03 0.669122 0.131E-02 0.017167 0.373E-04 4887.9548 491 -263.581018 0.216E-03 0.669207 0.131E-02 0.017171 0.374E-04 4894.5411 492 -263.581002 0.216E-03 0.669119 0.131E-02 0.017168 0.374E-04 4900.6944 493 -263.581007 0.216E-03 0.669151 0.131E-02 0.017169 0.373E-04 4904.0282 496 -263.581020 0.214E-03 0.669202 0.130E-02 0.017172 0.369E-04 4912.3310 497 -263.581029 0.214E-03 0.669242 0.130E-02 0.017174 0.369E-04 4916.6186 499 -263.581030 0.213E-03 0.669235 0.129E-02 0.017174 0.368E-04 4921.3478 504 -263.581078 0.212E-03 0.669499 0.129E-02 0.017183 0.366E-04 4925.1150 506 -263.581066 0.211E-03 0.669428 0.128E-02 0.017181 0.365E-04 4927.2705 507 -263.581065 0.211E-03 0.669419 0.128E-02 0.017181 0.365E-04 4931.8558 513 -263.581076 0.209E-03 0.669448 0.127E-02 0.017183 0.362E-04 4939.9996 514 -263.581066 0.209E-03 0.669379 0.127E-02 0.017182 0.362E-04 4950.4004 519 -263.581094 0.208E-03 0.669513 0.126E-02 0.017188 0.361E-04 4953.2495 525 -263.581125 0.207E-03 0.669740 0.126E-02 0.017192 0.358E-04 4954.5674 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.719353496222339E-002 ------- .. >>>>> [ RES MEM : 6.465542 GB ] [ VIRT MEM : 18.092186 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7708.612552 s ] [ CPU TIME: 959081.503276 s ] <<<<< .. * Number of generators 5242876 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.543472 GB ] [ VIRT MEM : 18.178131 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7708.728090 s ] [ CPU TIME: 959081.618678 s ] <<<<< .. * Number of selectors 5242876 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8817820147767913 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.47575270 # PT2 -0.10538051 0.00020702 # rPT2 -0.10359927 0.00020352 # # E+PT2 -263.58113321 0.00020702 # E+rPT2 -263.57935197 0.00020352 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 6.980545405500038E-003 E = -263.475752699188 Variance = 0.669784591684970 +/- 1.258109396187313E-003 PT norm = 0.131124120444041 +/- 1.363552855688839E-004 PT2 = -0.105380507917932 +/- 2.070187103378588E-004 rPT2 = -0.103599270242949 +/- 2.035194908563267E-004 E+PT2 = -263.581133207106 +/- 2.070187103378588E-004 E+rPT2 = -263.579351969431 +/- 2.035194908563267E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.23687064894 Vee = 296.445730360537 Vecp = 0.000000000000000E+000 T = 263.233343418555 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1132 -263.60569215 -0.1226 -263.60446954 -0.1315 -263.60620403 -0.1411 -263.60739070 -0.1538 -263.60703738 -0.1739 -263.60691746 -0.2102 -263.60467991 =========== =================== * Number of unique alpha determinants 498293 * Number of unique beta determinants 498306 .. >>>>> [ RES MEM : 8.131989 GB ] [ VIRT MEM : 21.009777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7771.945240 s ] [ CPU TIME: 965566.362478 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 128 * Memory(Gb) 17.30321888253093 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4757526992 0.006981 0.238E-02 1 -263.4881187903 0.007135 0.230E-03 2 -263.4883687318 0.007163 0.121E-04 3 -263.4884068695 0.007227 0.181E-05 4 -263.4884126047 0.007245 0.305E-06 5 -263.4884135417 0.007237 0.505E-07 6 -263.4884137044 0.007231 0.119E-07 7 -263.4884137408 0.007228 0.294E-08 8 -263.4884137496 0.007226 0.644E-09 9 -263.4884137516 0.007225 0.136E-09 10 -263.4884137520 0.007225 0.253E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 18.335949 GB ] [ VIRT MEM : 34.324398 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8197.967411 s ] [ CPU TIME: 1011886.568727 s ] <<<<< .. .. >>>>> [ RES MEM : 7.320267 GB ] [ VIRT MEM : 20.144691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8199.019178 s ] [ CPU TIME: 1011892.669050 s ] <<<<< .. * Energy of state 1 -263.4884137519641 * S^2 of state 1 0.7224835443099877E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 7.312332 GB ] [ VIRT MEM : 20.144691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8265.933400 s ] [ CPU TIME: 1012490.368211 s ] <<<<< .. * Number of generators 10485754 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 7.318123 GB ] [ VIRT MEM : 19.582138 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8269.396556 s ] [ CPU TIME: 1012712.519364 s ] <<<<< .. * Number of selectors 10485754 * pt2_n_tasks_max 870 * PT2 Energy denominator -263.4884137519641 .. >>>>> [ RES MEM : 8.971088 GB ] [ VIRT MEM : 21.355595 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8274.155956 s ] [ CPU TIME: 1013211.989751 s ] <<<<< .. * Number of generators 10485754 * Number of comb teeth 100 .. >>>>> [ RES MEM : 8.971088 GB ] [ VIRT MEM : 21.355595 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8274.383492 s ] [ CPU TIME: 1013212.217107 s ] <<<<< .. * Number of selectors 10485754 * pt2_n_tasks_max 870 * Number of tasks 11492765 * Number of fragmented tasks 18574 * Number of threads for PT2 128 * Memory (Gb) 59.15755951248109 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.587337 0.188E-02 0.644382 0.653E-02 0.015724 0.445E-03 827.8974 4 -263.588145 0.154E-02 0.648444 0.634E-02 0.015884 0.344E-03 1023.2780 5 -263.587539 0.133E-02 0.647520 0.487E-02 0.015729 0.308E-03 1221.8444 6 -263.587012 0.120E-02 0.643530 0.574E-02 0.015654 0.260E-03 1427.6424 7 -263.586606 0.109E-02 0.639986 0.606E-02 0.015611 0.222E-03 1575.2186 8 -263.584395 0.248E-02 0.624829 0.165E-01 0.015277 0.395E-03 1762.1919 9 -263.584665 0.219E-02 0.627738 0.148E-01 0.015288 0.347E-03 1952.4167 10 -263.583999 0.207E-02 0.624120 0.138E-01 0.015164 0.334E-03 1988.2714 11 -263.584840 0.206E-02 0.628672 0.133E-01 0.015320 0.341E-03 2035.2102 12 -263.584631 0.189E-02 0.626747 0.122E-01 0.015300 0.311E-03 2149.5157 13 -263.584688 0.173E-02 0.625889 0.113E-01 0.015342 0.289E-03 2221.4665 14 -263.584428 0.162E-02 0.623954 0.106E-01 0.015305 0.270E-03 2359.8992 15 -263.584182 0.153E-02 0.622250 0.999E-02 0.015267 0.254E-03 2480.0571 16 -263.584181 0.143E-02 0.622883 0.937E-02 0.015250 0.238E-03 2487.0933 17 -263.584071 0.135E-02 0.622306 0.881E-02 0.015226 0.224E-03 2541.0414 18 -263.584712 0.143E-02 0.626289 0.923E-02 0.015333 0.237E-03 2650.2374 19 -263.584412 0.138E-02 0.624735 0.882E-02 0.015275 0.231E-03 2803.1394 20 -263.584398 0.130E-02 0.624304 0.838E-02 0.015279 0.219E-03 2940.0334 21 -263.584535 0.125E-02 0.625519 0.806E-02 0.015293 0.209E-03 2967.3704 22 -263.584395 0.120E-02 0.625228 0.772E-02 0.015256 0.202E-03 3043.9418 23 -263.584381 0.114E-02 0.625256 0.737E-02 0.015250 0.193E-03 3100.5535 24 -263.584100 0.113E-02 0.623489 0.727E-02 0.015204 0.190E-03 3165.4958 25 -263.583703 0.116E-02 0.621079 0.738E-02 0.015138 0.194E-03 3199.9731 26 -263.583563 0.112E-02 0.620281 0.713E-02 0.015114 0.188E-03 3226.5194 27 -263.583310 0.111E-02 0.618414 0.712E-02 0.015080 0.184E-03 3362.7626 28 -263.583497 0.108E-02 0.619078 0.689E-02 0.015123 0.183E-03 3493.5054 29 -263.583531 0.104E-02 0.619400 0.665E-02 0.015126 0.176E-03 3607.9950 30 -263.583615 0.101E-02 0.619896 0.644E-02 0.015143 0.171E-03 3736.8290 31 -263.583602 0.979E-03 0.619802 0.623E-02 0.015141 0.166E-03 3768.6997 32 -263.583577 0.948E-03 0.619575 0.603E-02 0.015138 0.160E-03 3875.7381 33 -263.583530 0.919E-03 0.619210 0.584E-02 0.015133 0.156E-03 3925.2376 34 -263.583381 0.904E-03 0.618406 0.572E-02 0.015105 0.153E-03 4056.2326 35 -263.583211 0.894E-03 0.617405 0.565E-02 0.015075 0.152E-03 4087.1829 36 -263.583186 0.869E-03 0.617374 0.551E-02 0.015069 0.147E-03 4117.2388 37 -263.583249 0.848E-03 0.617762 0.537E-02 0.015079 0.144E-03 4144.8854 38 -263.583074 0.844E-03 0.616875 0.530E-02 0.015046 0.144E-03 4171.4246 39 -263.583006 0.824E-03 0.616465 0.518E-02 0.015035 0.141E-03 4225.6817 40 -263.582947 0.804E-03 0.616037 0.504E-02 0.015027 0.137E-03 4267.0080 41 -263.582887 0.786E-03 0.615891 0.492E-02 0.015012 0.134E-03 4373.9588 42 -263.582823 0.770E-03 0.615472 0.482E-02 0.015002 0.132E-03 4481.3374 43 -263.582686 0.762E-03 0.614541 0.479E-02 0.014981 0.130E-03 4594.1576 44 -263.582776 0.749E-03 0.615370 0.475E-02 0.014990 0.127E-03 4614.8394 45 -263.582735 0.734E-03 0.615217 0.465E-02 0.014981 0.124E-03 4654.3718 46 -263.582812 0.722E-03 0.615783 0.459E-02 0.014991 0.122E-03 4674.0222 47 -263.582946 0.719E-03 0.616876 0.462E-02 0.015007 0.121E-03 4774.5949 48 -263.582783 0.723E-03 0.615635 0.468E-02 0.014986 0.120E-03 4795.4366 49 -263.582774 0.708E-03 0.615574 0.458E-02 0.014985 0.118E-03 4842.7190 50 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0.015039 0.381E-04 10607.8462 518 -263.583065 0.227E-03 0.617175 0.143E-02 0.015037 0.380E-04 10612.6664 519 -263.583088 0.228E-03 0.617305 0.144E-02 0.015041 0.381E-04 10620.6720 520 -263.583101 0.228E-03 0.617397 0.144E-02 0.015042 0.381E-04 10634.9096 524 -263.583089 0.226E-03 0.617331 0.143E-02 0.015040 0.379E-04 10640.0228 528 -263.583074 0.226E-03 0.617242 0.142E-02 0.015038 0.378E-04 10660.6183 530 -263.583066 0.225E-03 0.617200 0.142E-02 0.015036 0.377E-04 10669.5430 531 -263.583068 0.225E-03 0.617228 0.142E-02 0.015036 0.377E-04 10690.0046 534 -263.583074 0.224E-03 0.617270 0.141E-02 0.015037 0.375E-04 10704.7448 535 -263.583087 0.224E-03 0.617346 0.141E-02 0.015040 0.375E-04 10708.8928 537 -263.583106 0.224E-03 0.617458 0.141E-02 0.015043 0.374E-04 10718.8675 539 -263.583096 0.223E-03 0.617395 0.140E-02 0.015041 0.373E-04 10734.1606 541 -263.583106 0.222E-03 0.617473 0.140E-02 0.015043 0.372E-04 10739.6430 543 -263.583117 0.222E-03 0.617520 0.140E-02 0.015045 0.371E-04 10753.5158 544 -263.583114 0.222E-03 0.617496 0.139E-02 0.015044 0.370E-04 10757.5308 545 -263.583115 0.221E-03 0.617498 0.139E-02 0.015045 0.370E-04 10776.7099 546 -263.583121 0.221E-03 0.617526 0.139E-02 0.015046 0.369E-04 10782.7954 547 -263.583136 0.221E-03 0.617618 0.139E-02 0.015048 0.369E-04 10787.5185 550 -263.583156 0.220E-03 0.617734 0.139E-02 0.015052 0.369E-04 10800.8697 551 -263.583173 0.221E-03 0.617813 0.139E-02 0.015055 0.370E-04 10805.1743 553 -263.583150 0.221E-03 0.617674 0.138E-02 0.015051 0.369E-04 10817.4892 554 -263.583132 0.221E-03 0.617559 0.139E-02 0.015048 0.370E-04 10826.2563 556 -263.583144 0.220E-03 0.617611 0.138E-02 0.015051 0.369E-04 10837.7640 557 -263.583150 0.220E-03 0.617636 0.138E-02 0.015052 0.368E-04 10849.8448 558 -263.583153 0.220E-03 0.617656 0.138E-02 0.015053 0.368E-04 10853.5655 559 -263.583154 0.219E-03 0.617658 0.138E-02 0.015053 0.367E-04 10866.7690 561 -263.583146 0.219E-03 0.617599 0.137E-02 0.015052 0.367E-04 10873.6824 562 -263.583135 0.219E-03 0.617530 0.137E-02 0.015050 0.367E-04 10878.5068 563 -263.583141 0.218E-03 0.617554 0.137E-02 0.015051 0.366E-04 10887.5440 564 -263.583157 0.219E-03 0.617642 0.137E-02 0.015054 0.367E-04 10898.7430 565 -263.583151 0.218E-03 0.617622 0.137E-02 0.015053 0.366E-04 10902.7578 567 -263.583153 0.218E-03 0.617658 0.136E-02 0.015053 0.365E-04 10922.8901 568 -263.583178 0.219E-03 0.617818 0.137E-02 0.015057 0.367E-04 10936.3989 570 -263.583180 0.218E-03 0.617802 0.137E-02 0.015058 0.365E-04 10951.2773 573 -263.583180 0.217E-03 0.617772 0.136E-02 0.015058 0.365E-04 10965.5818 574 -263.583181 0.217E-03 0.617791 0.136E-02 0.015058 0.364E-04 10970.9385 575 -263.583203 0.218E-03 0.617910 0.136E-02 0.015062 0.366E-04 10975.7543 576 -263.583197 0.217E-03 0.617861 0.136E-02 0.015062 0.366E-04 10985.3288 577 -263.583223 0.219E-03 0.617998 0.136E-02 0.015067 0.368E-04 10995.4358 578 -263.583207 0.219E-03 0.617895 0.136E-02 0.015064 0.368E-04 11000.4960 581 -263.583211 0.218E-03 0.617912 0.136E-02 0.015065 0.367E-04 11013.8056 583 -263.583200 0.217E-03 0.617842 0.136E-02 0.015063 0.366E-04 11027.0922 584 -263.583214 0.217E-03 0.617924 0.136E-02 0.015065 0.366E-04 11033.8089 585 -263.583193 0.218E-03 0.617791 0.136E-02 0.015062 0.367E-04 11048.8444 587 -263.583178 0.218E-03 0.617703 0.136E-02 0.015060 0.366E-04 11064.1494 589 -263.583196 0.217E-03 0.617811 0.136E-02 0.015063 0.366E-04 11067.1168 590 -263.583196 0.217E-03 0.617825 0.135E-02 0.015062 0.365E-04 11076.1203 591 -263.583190 0.217E-03 0.617788 0.135E-02 0.015061 0.365E-04 11082.9101 593 -263.583191 0.216E-03 0.617777 0.135E-02 0.015062 0.363E-04 11097.4288 595 -263.583214 0.216E-03 0.617889 0.134E-02 0.015067 0.364E-04 11116.7348 599 -263.583210 0.215E-03 0.617834 0.134E-02 0.015066 0.362E-04 11128.3523 601 -263.583209 0.214E-03 0.617845 0.134E-02 0.015066 0.361E-04 11131.8270 602 -263.583206 0.214E-03 0.617805 0.133E-02 0.015066 0.361E-04 11145.9962 606 -263.583180 0.213E-03 0.617636 0.133E-02 0.015062 0.359E-04 11165.0569 607 -263.583166 0.213E-03 0.617539 0.133E-02 0.015060 0.359E-04 11183.0939 609 -263.583157 0.213E-03 0.617508 0.133E-02 0.015058 0.358E-04 11191.7353 610 -263.583156 0.212E-03 0.617500 0.132E-02 0.015057 0.358E-04 11194.2487 612 -263.583135 0.212E-03 0.617359 0.132E-02 0.015054 0.358E-04 11213.8637 613 -263.583137 0.212E-03 0.617379 0.132E-02 0.015054 0.357E-04 11219.3160 614 -263.583129 0.212E-03 0.617329 0.132E-02 0.015053 0.357E-04 11227.8544 616 -263.583160 0.212E-03 0.617486 0.132E-02 0.015059 0.358E-04 11232.4453 617 -263.583164 0.212E-03 0.617517 0.132E-02 0.015060 0.357E-04 11239.2789 618 -263.583152 0.212E-03 0.617436 0.132E-02 0.015058 0.357E-04 11243.5723 622 -263.583162 0.211E-03 0.617521 0.131E-02 0.015059 0.356E-04 11263.3943 623 -263.583168 0.211E-03 0.617568 0.131E-02 0.015060 0.355E-04 11267.5096 624 -263.583175 0.211E-03 0.617617 0.131E-02 0.015061 0.355E-04 11277.1140 625 -263.583179 0.210E-03 0.617625 0.131E-02 0.015062 0.355E-04 11288.7937 626 -263.583174 0.210E-03 0.617595 0.131E-02 0.015061 0.354E-04 11291.7209 630 -263.583174 0.209E-03 0.617591 0.130E-02 0.015062 0.352E-04 11311.4235 631 -263.583180 0.209E-03 0.617625 0.130E-02 0.015063 0.352E-04 11318.2681 632 -263.583192 0.209E-03 0.617698 0.130E-02 0.015065 0.352E-04 11321.3241 633 -263.583189 0.208E-03 0.617672 0.130E-02 0.015064 0.352E-04 11331.2104 634 -263.583197 0.208E-03 0.617744 0.130E-02 0.015065 0.351E-04 11338.2635 636 -263.583195 0.208E-03 0.617736 0.130E-02 0.015065 0.350E-04 11340.1941 639 -263.583204 0.207E-03 0.617825 0.129E-02 0.015065 0.348E-04 11369.0969 640 -263.583206 0.207E-03 0.617856 0.129E-02 0.015065 0.348E-04 11375.3450 641 -263.583201 0.206E-03 0.617824 0.129E-02 0.015065 0.347E-04 11381.1184 644 -263.583207 0.206E-03 0.617880 0.129E-02 0.015065 0.347E-04 11385.1445 645 -263.583210 0.206E-03 0.617905 0.128E-02 0.015065 0.346E-04 11388.5738 647 -263.583220 0.205E-03 0.617944 0.128E-02 0.015067 0.346E-04 11410.2413 651 -263.583241 0.205E-03 0.618059 0.128E-02 0.015071 0.345E-04 11419.2836 655 -263.583232 0.203E-03 0.618019 0.127E-02 0.015070 0.342E-04 11428.8426 656 -263.583237 0.203E-03 0.618062 0.127E-02 0.015070 0.342E-04 11430.6001 657 -263.583248 0.203E-03 0.618116 0.127E-02 0.015072 0.342E-04 11435.1158 659 -263.583234 0.203E-03 0.618031 0.126E-02 0.015070 0.341E-04 11436.1580 661 -263.583234 0.202E-03 0.618029 0.126E-02 0.015070 0.340E-04 11463.3680 662 -263.583245 0.202E-03 0.618090 0.126E-02 0.015072 0.340E-04 11468.5043 664 -263.583251 0.201E-03 0.618128 0.126E-02 0.015073 0.339E-04 11484.4659 669 -263.583243 0.200E-03 0.618081 0.125E-02 0.015072 0.338E-04 11490.2737 670 -263.583258 0.201E-03 0.618160 0.125E-02 0.015074 0.338E-04 11512.5566 672 -263.583235 0.201E-03 0.618009 0.125E-02 0.015071 0.338E-04 11518.6287 673 -263.583231 0.201E-03 0.617981 0.125E-02 0.015070 0.338E-04 11527.5916 674 -263.583236 0.200E-03 0.618012 0.125E-02 0.015071 0.338E-04 11528.8964 675 -263.583245 0.200E-03 0.618056 0.125E-02 0.015073 0.338E-04 11530.9114 676 -263.583241 0.200E-03 0.618017 0.125E-02 0.015072 0.337E-04 11533.3358 679 -263.583258 0.200E-03 0.618137 0.125E-02 0.015075 0.336E-04 11540.0074 681 -263.583234 0.200E-03 0.617981 0.125E-02 0.015071 0.337E-04 11557.5153 682 -263.583238 0.200E-03 0.618014 0.125E-02 0.015071 0.336E-04 11567.7431 683 -263.583243 0.199E-03 0.618054 0.125E-02 0.015072 0.336E-04 11578.3516 684 -263.583240 0.199E-03 0.618024 0.124E-02 0.015072 0.335E-04 11581.6205 686 -263.583229 0.199E-03 0.617947 0.124E-02 0.015070 0.334E-04 11584.8233 687 -263.583233 0.198E-03 0.617966 0.124E-02 0.015071 0.334E-04 11605.2414 690 -263.583227 0.198E-03 0.617924 0.124E-02 0.015070 0.333E-04 11614.5355 692 -263.583218 0.197E-03 0.617855 0.123E-02 0.015069 0.332E-04 11616.5174 694 -263.583215 0.197E-03 0.617815 0.123E-02 0.015069 0.331E-04 11629.9538 700 -263.583202 0.195E-03 0.617769 0.122E-02 0.015066 0.329E-04 11635.0876 701 -263.583201 0.195E-03 0.617761 0.122E-02 0.015066 0.328E-04 11657.8903 704 -263.583196 0.194E-03 0.617720 0.121E-02 0.015065 0.327E-04 11668.3686 707 -263.583181 0.194E-03 0.617658 0.121E-02 0.015062 0.327E-04 11679.6320 710 -263.583176 0.194E-03 0.617617 0.121E-02 0.015061 0.325E-04 11681.5997 711 -263.583175 0.193E-03 0.617609 0.121E-02 0.015061 0.325E-04 11708.3795 713 -263.583175 0.193E-03 0.617606 0.120E-02 0.015061 0.324E-04 11713.4657 714 -263.583189 0.193E-03 0.617691 0.121E-02 0.015064 0.324E-04 11717.3902 717 -263.583163 0.193E-03 0.617547 0.120E-02 0.015059 0.324E-04 11724.8655 718 -263.583147 0.193E-03 0.617437 0.121E-02 0.015057 0.325E-04 11728.6088 719 -263.583156 0.193E-03 0.617486 0.121E-02 0.015058 0.325E-04 11729.7864 720 -263.583165 0.193E-03 0.617551 0.121E-02 0.015059 0.324E-04 11751.8621 722 -263.583152 0.193E-03 0.617469 0.121E-02 0.015057 0.324E-04 11759.5207 724 -263.583149 0.192E-03 0.617444 0.120E-02 0.015057 0.323E-04 11761.8237 725 -263.583146 0.192E-03 0.617423 0.120E-02 0.015057 0.323E-04 11770.7544 728 -263.583163 0.192E-03 0.617496 0.120E-02 0.015060 0.324E-04 11774.3526 729 -263.583157 0.192E-03 0.617469 0.120E-02 0.015059 0.324E-04 11775.4539 731 -263.583169 0.192E-03 0.617553 0.120E-02 0.015061 0.323E-04 11777.6373 735 -263.583160 0.191E-03 0.617500 0.119E-02 0.015059 0.322E-04 11782.5980 737 -263.583187 0.192E-03 0.617661 0.120E-02 0.015064 0.323E-04 11800.3592 738 -263.583190 0.192E-03 0.617675 0.120E-02 0.015064 0.323E-04 11805.0934 739 -263.583186 0.192E-03 0.617640 0.119E-02 0.015064 0.322E-04 11807.4393 740 -263.583194 0.192E-03 0.617683 0.119E-02 0.015065 0.322E-04 11810.6523 741 -263.583185 0.191E-03 0.617623 0.119E-02 0.015064 0.322E-04 11824.1724 742 -263.583178 0.191E-03 0.617568 0.119E-02 0.015063 0.322E-04 11827.1607 745 -263.583163 0.191E-03 0.617436 0.119E-02 0.015061 0.322E-04 11830.8900 746 -263.583154 0.191E-03 0.617377 0.119E-02 0.015060 0.322E-04 11854.5200 747 -263.583168 0.191E-03 0.617473 0.119E-02 0.015062 0.322E-04 11859.4781 748 -263.583179 0.192E-03 0.617538 0.119E-02 0.015063 0.322E-04 11876.7016 760 -263.583164 0.189E-03 0.617470 0.118E-02 0.015061 0.318E-04 11900.2201 761 -263.583163 0.189E-03 0.617458 0.118E-02 0.015061 0.318E-04 11920.8925 767 -263.583200 0.189E-03 0.617693 0.118E-02 0.015066 0.317E-04 11922.9945 770 -263.583190 0.188E-03 0.617633 0.117E-02 0.015065 0.316E-04 11925.2295 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.506551152178304E-002 ------- .. >>>>> [ RES MEM : 9.684677 GB ] [ VIRT MEM : 21.925167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20238.522792 s ] [ CPU TIME: 2534163.048777 s ] <<<<< .. * Number of generators 10485754 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 9.485458 GB ] [ VIRT MEM : 21.725903 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20238.791857 s ] [ CPU TIME: 2534163.317707 s ] <<<<< .. * Number of selectors 10485754 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8937439768255545 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.48841375 # PT2 -0.09478224 0.00018810 # rPT2 -0.09337549 0.00018530 # # E+PT2 -263.58319599 0.00018810 # E+rPT2 -263.58178924 0.00018530 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 7.224835443099877E-003 E = -263.488413751964 Variance = 0.617682900029141 +/- 1.174175802609922E-003 PT norm = 0.122741645425597 +/- 1.287840657537282E-004 PT2 = -9.478223617810075E-002 +/- 1.880961028363417E-004 rPT2 = -9.337548670726042E-002 +/- 1.853043973037254E-004 E+PT2 = -263.583195988142 +/- 1.880961028363417E-004 E+rPT2 = -263.581789238671 +/- 1.853043973037254E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.25167324976 Vee = 296.421419318516 Vecp = 0.000000000000000E+000 T = 263.259796008625 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1036 -263.60404922 -0.1132 -263.60478411 -0.1226 -263.60443811 -0.1315 -263.60549944 -0.1411 -263.60645157 -0.1538 -263.60643894 -0.1739 -263.60652148 =========== =================== * Number of unique alpha determinants 838133 * Number of unique beta determinants 837828 .. >>>>> [ RES MEM : 12.591267 GB ] [ VIRT MEM : 26.844215 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20443.712335 s ] [ CPU TIME: 2555327.052381 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20971520 * Number of threads for diagonalization 128 * Memory(Gb) 33.77444838732481 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.4884137520 0.007225 0.237E-02 1 -263.5012905691 0.007091 0.228E-03 2 -263.5015466986 0.007096 0.126E-04 3 -263.5015857437 0.007155 0.207E-05 4 -263.5015925368 0.007173 0.441E-06 5 -263.5015938878 0.007162 0.802E-07 6 -263.5015941678 0.007155 0.201E-07 7 -263.5015942317 0.007153 0.413E-08 8 -263.5015942446 0.007153 0.887E-09 9 -263.5015942473 0.007152 0.201E-09 10 -263.5015942479 0.007152 0.435E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 34.489693 GB ] [ VIRT MEM : 55.031731 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22057.836748 s ] [ CPU TIME: 2727483.611340 s ] <<<<< .. .. >>>>> [ RES MEM : 12.458385 GB ] [ VIRT MEM : 26.672337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22059.671947 s ] [ CPU TIME: 2727485.439944 s ] <<<<< .. * Energy of state 1 -263.5015942478897 * S^2 of state 1 0.7151586909001475E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 12.450546 GB ] [ VIRT MEM : 26.672337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22187.624451 s ] [ CPU TIME: 2728525.683965 s ] <<<<< .. * Number of generators 20971493 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 12.348335 GB ] [ VIRT MEM : 25.603577 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22194.434724 s ] [ CPU TIME: 2728877.902929 s ] <<<<< .. * Number of selectors 20971493 * pt2_n_tasks_max 870 * PT2 Energy denominator -263.5015942478897 .. >>>>> [ RES MEM : 15.526825 GB ] [ VIRT MEM : 28.947163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22203.354034 s ] [ CPU TIME: 2729669.096788 s ] <<<<< .. * Number of generators 20971493 * Number of comb teeth 100 .. >>>>> [ RES MEM : 15.526825 GB ] [ VIRT MEM : 28.947163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22203.821234 s ] [ CPU TIME: 2729669.563413 s ] <<<<< .. * Number of selectors 20971493 * pt2_n_tasks_max 870 * Number of tasks 21982870 * Number of fragmented tasks 18790 * Number of threads for PT2 128 * Memory (Gb) 60.30091816227883 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.589410 0.456E-02 0.580441 0.271E-01 0.013738 0.799E-03 1606.5549 4 -263.586190 0.467E-02 0.561009 0.280E-01 0.013194 0.801E-03 1992.6175 5 -263.585803 0.356E-02 0.558305 0.214E-01 0.013142 0.608E-03 2387.2443 6 -263.587363 0.330E-02 0.569574 0.209E-01 0.013360 0.541E-03 2772.2095 7 -263.586329 0.297E-02 0.563284 0.187E-01 0.013189 0.487E-03 3076.7526 8 -263.584921 0.294E-02 0.554135 0.187E-01 0.012971 0.477E-03 3441.8465 9 -263.584414 0.264E-02 0.550930 0.167E-01 0.012891 0.426E-03 3791.9037 10 -263.585347 0.254E-02 0.557793 0.165E-01 0.013019 0.403E-03 3904.5536 11 -263.585286 0.229E-02 0.556989 0.149E-01 0.013024 0.363E-03 3951.3213 12 -263.585690 0.213E-02 0.559578 0.138E-01 0.013088 0.337E-03 4203.0155 13 -263.585119 0.204E-02 0.556850 0.130E-01 0.012977 0.330E-03 4316.6095 14 -263.585023 0.189E-02 0.555915 0.120E-01 0.012969 0.305E-03 4564.6572 15 -263.584756 0.178E-02 0.554848 0.113E-01 0.012910 0.290E-03 4803.7482 16 -263.585105 0.170E-02 0.557118 0.108E-01 0.012965 0.277E-03 4817.5248 17 -263.585507 0.164E-02 0.559404 0.104E-01 0.013036 0.270E-03 4893.9686 18 -263.585495 0.155E-02 0.559515 0.977E-02 0.013029 0.254E-03 5094.0594 19 -263.585424 0.147E-02 0.558823 0.926E-02 0.013023 0.240E-03 5382.8245 20 -263.585224 0.140E-02 0.557369 0.890E-02 0.012994 0.230E-03 5674.4852 21 -263.585052 0.135E-02 0.556244 0.853E-02 0.012966 0.220E-03 5706.0987 22 -263.585547 0.138E-02 0.559352 0.874E-02 0.013048 0.226E-03 5837.6640 23 -263.585614 0.132E-02 0.559945 0.836E-02 0.013058 0.216E-03 5938.2306 24 -263.586083 0.135E-02 0.562723 0.847E-02 0.013137 0.222E-03 6073.1061 25 -263.585641 0.137E-02 0.559794 0.864E-02 0.013068 0.224E-03 6137.7730 26 -263.585370 0.134E-02 0.558567 0.839E-02 0.013014 0.222E-03 6179.6083 27 -263.585265 0.130E-02 0.557770 0.811E-02 0.013000 0.214E-03 6452.4196 28 -263.585155 0.125E-02 0.557321 0.782E-02 0.012977 0.208E-03 6711.9383 29 -263.585009 0.122E-02 0.556775 0.757E-02 0.012945 0.203E-03 6931.0213 30 -263.585092 0.118E-02 0.557207 0.733E-02 0.012959 0.196E-03 7143.4233 31 -263.585053 0.114E-02 0.557185 0.708E-02 0.012948 0.190E-03 7207.6124 32 -263.584893 0.112E-02 0.556533 0.689E-02 0.012915 0.187E-03 7394.6629 33 -263.585061 0.109E-02 0.557752 0.679E-02 0.012941 0.183E-03 7472.3704 34 -263.585403 0.112E-02 0.559955 0.695E-02 0.012994 0.185E-03 7724.6522 35 -263.585624 0.111E-02 0.561055 0.684E-02 0.013037 0.185E-03 7803.6870 36 -263.585588 0.107E-02 0.561001 0.665E-02 0.013027 0.180E-03 7877.0147 37 -263.585608 0.105E-02 0.561225 0.647E-02 0.013029 0.175E-03 7925.6604 38 -263.585529 0.102E-02 0.560546 0.633E-02 0.013020 0.171E-03 7979.7922 39 -263.585830 0.104E-02 0.562279 0.639E-02 0.013072 0.175E-03 8066.4909 40 -263.585836 0.101E-02 0.562582 0.624E-02 0.013068 0.170E-03 8152.9292 41 -263.585871 0.988E-03 0.563021 0.610E-02 0.013068 0.166E-03 8361.9654 42 -263.586000 0.973E-03 0.563915 0.602E-02 0.013087 0.163E-03 8555.6784 43 -263.586285 0.993E-03 0.565872 0.621E-02 0.013129 0.165E-03 8762.5485 44 -263.586035 0.100E-02 0.564367 0.624E-02 0.013088 0.166E-03 8804.4051 45 -263.585898 0.987E-03 0.563618 0.615E-02 0.013062 0.164E-03 8873.4126 46 -263.585851 0.967E-03 0.563469 0.601E-02 0.013052 0.161E-03 8916.8261 47 -263.585886 0.947E-03 0.563850 0.590E-02 0.013053 0.158E-03 9100.1599 48 -263.586073 0.946E-03 0.565069 0.590E-02 0.013082 0.157E-03 9142.7397 49 -263.586028 0.927E-03 0.564750 0.579E-02 0.013076 0.154E-03 9207.6755 50 -263.585872 0.922E-03 0.563799 0.576E-02 0.013050 0.153E-03 9314.5567 51 -263.585833 0.905E-03 0.563604 0.564E-02 0.013042 0.150E-03 9395.6806 52 -263.585871 0.888E-03 0.563959 0.555E-02 0.013047 0.148E-03 9456.7779 53 -263.585712 0.886E-03 0.563014 0.552E-02 0.013020 0.147E-03 9483.5016 54 -263.585780 0.872E-03 0.563285 0.542E-02 0.013034 0.145E-03 9572.7917 55 -263.585666 0.862E-03 0.562433 0.538E-02 0.013019 0.143E-03 9610.8915 56 -263.585619 0.848E-03 0.561924 0.531E-02 0.013016 0.141E-03 9652.5876 57 -263.585617 0.833E-03 0.562014 0.521E-02 0.013014 0.138E-03 9665.4881 58 -263.585699 0.823E-03 0.562513 0.515E-02 0.013027 0.137E-03 9801.0042 59 -263.585535 0.825E-03 0.561527 0.515E-02 0.013000 0.137E-03 9802.1737 60 -263.585609 0.813E-03 0.561986 0.508E-02 0.013011 0.135E-03 9846.1619 61 -263.585554 0.801E-03 0.561360 0.503E-02 0.013009 0.133E-03 9892.2670 62 -263.585434 0.798E-03 0.560455 0.503E-02 0.012993 0.132E-03 9938.7173 63 -263.585561 0.795E-03 0.561219 0.501E-02 0.013015 0.131E-03 10055.2622 64 -263.585611 0.784E-03 0.561661 0.495E-02 0.013020 0.129E-03 10068.5900 65 -263.585559 0.774E-03 0.561340 0.489E-02 0.013011 0.128E-03 10112.4858 66 -263.585636 0.766E-03 0.561971 0.485E-02 0.013020 0.126E-03 10119.2028 67 -263.585535 0.761E-03 0.561362 0.482E-02 0.013002 0.125E-03 10179.2222 68 -263.585602 0.753E-03 0.561832 0.476E-02 0.013012 0.124E-03 10253.3298 69 -263.585728 0.752E-03 0.562613 0.476E-02 0.013034 0.124E-03 10299.7849 70 -263.585672 0.744E-03 0.562392 0.469E-02 0.013021 0.123E-03 10321.6877 71 -263.585688 0.733E-03 0.562515 0.463E-02 0.013024 0.121E-03 10402.9678 72 -263.585640 0.725E-03 0.562215 0.457E-02 0.013015 0.120E-03 10414.2303 73 -263.585654 0.715E-03 0.562271 0.451E-02 0.013018 0.118E-03 10475.0826 74 -263.585783 0.717E-03 0.563127 0.453E-02 0.013038 0.118E-03 10582.5888 75 -263.585689 0.713E-03 0.562434 0.452E-02 0.013025 0.117E-03 10626.6456 76 -263.585689 0.704E-03 0.562514 0.446E-02 0.013023 0.116E-03 10665.5197 77 -263.585689 0.695E-03 0.562556 0.440E-02 0.013022 0.114E-03 10751.2179 78 -263.585774 0.691E-03 0.563021 0.437E-02 0.013036 0.114E-03 10814.5735 79 -263.585895 0.693E-03 0.563749 0.438E-02 0.013056 0.114E-03 10824.3228 80 -263.585891 0.684E-03 0.563591 0.433E-02 0.013058 0.113E-03 10930.6360 81 -263.586053 0.695E-03 0.564587 0.439E-02 0.013084 0.114E-03 10956.6345 82 -263.586039 0.686E-03 0.564573 0.433E-02 0.013080 0.113E-03 11038.2978 83 -263.586047 0.678E-03 0.564570 0.427E-02 0.013082 0.112E-03 11057.2073 84 -263.586103 0.672E-03 0.564998 0.424E-02 0.013090 0.111E-03 11113.6945 85 -263.586133 0.665E-03 0.565229 0.420E-02 0.013094 0.109E-03 11155.6837 86 -263.586253 0.668E-03 0.565880 0.420E-02 0.013116 0.110E-03 11222.3872 87 -263.586268 0.660E-03 0.566189 0.417E-02 0.013114 0.109E-03 11303.8637 89 -263.586285 0.649E-03 0.566319 0.411E-02 0.013115 0.107E-03 11367.8046 90 -263.586275 0.642E-03 0.566223 0.406E-02 0.013114 0.106E-03 11377.4989 91 -263.586382 0.644E-03 0.566980 0.409E-02 0.013129 0.106E-03 11463.7666 92 -263.586326 0.639E-03 0.566568 0.406E-02 0.013122 0.105E-03 11507.8326 93 -263.586337 0.632E-03 0.566630 0.401E-02 0.013124 0.104E-03 11551.5564 94 -263.586310 0.626E-03 0.566516 0.397E-02 0.013118 0.103E-03 11597.3615 95 -263.586239 0.623E-03 0.566140 0.395E-02 0.013105 0.103E-03 11635.6217 96 -263.586314 0.621E-03 0.566587 0.393E-02 0.013118 0.102E-03 11673.8610 97 -263.586319 0.614E-03 0.566557 0.389E-02 0.013120 0.101E-03 11736.9972 98 -263.586293 0.609E-03 0.566407 0.385E-02 0.013116 0.100E-03 11766.6505 99 -263.586204 0.609E-03 0.565706 0.387E-02 0.013104 0.100E-03 11809.2257 100 -263.586105 0.611E-03 0.565104 0.388E-02 0.013088 0.100E-03 11839.3283 101 -263.585952 0.624E-03 0.564085 0.397E-02 0.013065 0.102E-03 11857.3511 103 -263.585818 0.619E-03 0.563225 0.394E-02 0.013043 0.101E-03 11904.3030 104 -263.585769 0.615E-03 0.563008 0.391E-02 0.013033 0.101E-03 11960.7785 105 -263.585766 0.609E-03 0.562934 0.387E-02 0.013034 0.999E-04 12003.1520 106 -263.585700 0.607E-03 0.562527 0.386E-02 0.013023 0.995E-04 12015.9116 107 -263.585645 0.604E-03 0.562170 0.384E-02 0.013014 0.990E-04 12042.6585 109 -263.585660 0.596E-03 0.562325 0.379E-02 0.013015 0.975E-04 12060.6403 110 -263.585698 0.592E-03 0.562573 0.377E-02 0.013021 0.969E-04 12094.9597 111 -263.585651 0.589E-03 0.562338 0.375E-02 0.013012 0.964E-04 12147.4336 112 -263.585631 0.584E-03 0.562149 0.372E-02 0.013010 0.956E-04 12150.4976 113 -263.585539 0.586E-03 0.561528 0.374E-02 0.012996 0.958E-04 12201.6355 114 -263.585521 0.581E-03 0.561365 0.371E-02 0.012993 0.950E-04 12240.7311 115 -263.585529 0.576E-03 0.561375 0.368E-02 0.012996 0.942E-04 12282.6973 116 -263.585553 0.572E-03 0.561489 0.365E-02 0.013000 0.935E-04 12284.4929 117 -263.585532 0.567E-03 0.561323 0.362E-02 0.012998 0.927E-04 12297.6930 118 -263.585580 0.564E-03 0.561617 0.360E-02 0.013006 0.923E-04 12320.3528 119 -263.585566 0.560E-03 0.561514 0.357E-02 0.013004 0.916E-04 12344.2121 120 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0.560500 0.330E-02 0.012973 0.837E-04 12868.6581 137 -263.585296 0.518E-03 0.559962 0.332E-02 0.012957 0.845E-04 12917.2536 138 -263.585329 0.516E-03 0.560173 0.331E-02 0.012963 0.840E-04 12959.3109 139 -263.585449 0.526E-03 0.560938 0.337E-02 0.012982 0.856E-04 12975.1366 141 -263.585503 0.522E-03 0.561304 0.334E-02 0.012990 0.850E-04 13011.5188 142 -263.585536 0.519E-03 0.561437 0.332E-02 0.012997 0.847E-04 13050.8629 143 -263.585501 0.517E-03 0.561218 0.331E-02 0.012991 0.842E-04 13105.1102 144 -263.585496 0.513E-03 0.561233 0.329E-02 0.012989 0.836E-04 13121.0503 146 -263.585566 0.509E-03 0.561622 0.325E-02 0.013002 0.831E-04 13161.0884 147 -263.585532 0.506E-03 0.561356 0.324E-02 0.012998 0.826E-04 13203.0383 148 -263.585568 0.504E-03 0.561546 0.322E-02 0.013004 0.823E-04 13243.7035 149 -263.585571 0.501E-03 0.561582 0.320E-02 0.013005 0.817E-04 13272.1359 150 -263.585545 0.498E-03 0.561452 0.318E-02 0.013000 0.813E-04 13282.3482 151 -263.585545 0.495E-03 0.561464 0.316E-02 0.013000 0.808E-04 13319.0108 152 -263.585545 0.492E-03 0.561367 0.315E-02 0.013003 0.803E-04 13365.0483 153 -263.585553 0.489E-03 0.561467 0.313E-02 0.013003 0.798E-04 13391.6562 154 -263.585556 0.485E-03 0.561502 0.311E-02 0.013003 0.793E-04 13434.9396 155 -263.585571 0.482E-03 0.561673 0.309E-02 0.013004 0.788E-04 13479.8689 156 -263.585558 0.480E-03 0.561621 0.307E-02 0.013001 0.783E-04 13513.1997 157 -263.585593 0.478E-03 0.561835 0.306E-02 0.013007 0.780E-04 13553.5441 158 -263.585677 0.482E-03 0.562400 0.309E-02 0.013020 0.786E-04 13569.7177 159 -263.585627 0.481E-03 0.562063 0.309E-02 0.013012 0.783E-04 13618.4506 160 -263.585680 0.481E-03 0.562297 0.308E-02 0.013023 0.786E-04 13647.1290 161 -263.585687 0.478E-03 0.562357 0.306E-02 0.013024 0.781E-04 13658.6945 162 -263.585689 0.475E-03 0.562348 0.304E-02 0.013025 0.776E-04 13678.2019 163 -263.585671 0.472E-03 0.562256 0.302E-02 0.013021 0.772E-04 13725.4306 164 -263.585709 0.471E-03 0.562528 0.302E-02 0.013026 0.769E-04 13734.1040 165 -263.585692 0.468E-03 0.562532 0.300E-02 0.013021 0.766E-04 13776.8866 167 -263.585653 0.464E-03 0.562284 0.297E-02 0.013015 0.758E-04 13800.0529 168 -263.585681 0.462E-03 0.562350 0.296E-02 0.013022 0.756E-04 13835.7083 169 -263.585663 0.460E-03 0.562240 0.294E-02 0.013020 0.752E-04 13874.3678 170 -263.585650 0.457E-03 0.562157 0.293E-02 0.013018 0.748E-04 13915.4909 171 -263.585660 0.454E-03 0.562264 0.291E-02 0.013018 0.744E-04 13955.9728 172 -263.585647 0.452E-03 0.562167 0.290E-02 0.013016 0.739E-04 14002.1935 173 -263.585593 0.453E-03 0.561871 0.290E-02 0.013006 0.742E-04 14013.8637 174 -263.585600 0.450E-03 0.561935 0.288E-02 0.013007 0.737E-04 14045.7293 175 -263.585665 0.452E-03 0.562348 0.289E-02 0.013018 0.740E-04 14088.6279 176 -263.585633 0.451E-03 0.562193 0.288E-02 0.013012 0.739E-04 14103.0873 177 -263.585626 0.448E-03 0.562109 0.287E-02 0.013012 0.734E-04 14157.5765 180 -263.585659 0.440E-03 0.562424 0.281E-02 0.013014 0.722E-04 14163.0363 181 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-263.585681 0.203E-03 0.563104 0.130E-02 0.013004 0.332E-04 22269.4953 786 -263.585671 0.203E-03 0.563029 0.130E-02 0.013003 0.332E-04 22285.9101 791 -263.585700 0.203E-03 0.563271 0.130E-02 0.013006 0.330E-04 22306.2292 794 -263.585690 0.202E-03 0.563235 0.130E-02 0.013004 0.329E-04 22311.6091 795 -263.585697 0.202E-03 0.563277 0.130E-02 0.013005 0.329E-04 22342.1597 796 -263.585699 0.202E-03 0.563281 0.130E-02 0.013006 0.329E-04 22357.8281 797 -263.585704 0.202E-03 0.563314 0.129E-02 0.013007 0.329E-04 22367.3445 799 -263.585713 0.201E-03 0.563365 0.129E-02 0.013008 0.328E-04 22375.4247 800 -263.585715 0.201E-03 0.563376 0.129E-02 0.013009 0.328E-04 22396.9961 804 -263.585728 0.201E-03 0.563478 0.129E-02 0.013010 0.327E-04 22435.6170 805 -263.585723 0.201E-03 0.563443 0.129E-02 0.013009 0.327E-04 22453.3306 808 -263.585714 0.200E-03 0.563374 0.129E-02 0.013008 0.327E-04 22469.3610 814 -263.585703 0.199E-03 0.563327 0.128E-02 0.013006 0.325E-04 22487.6058 819 -263.585679 0.199E-03 0.563204 0.127E-02 0.013002 0.324E-04 22520.0257 820 -263.585685 0.198E-03 0.563245 0.127E-02 0.013002 0.324E-04 22525.0266 821 -263.585686 0.198E-03 0.563269 0.127E-02 0.013002 0.323E-04 22537.7093 823 -263.585693 0.198E-03 0.563312 0.127E-02 0.013003 0.323E-04 22542.3661 824 -263.585694 0.198E-03 0.563313 0.127E-02 0.013004 0.323E-04 22548.4675 827 -263.585688 0.197E-03 0.563263 0.127E-02 0.013003 0.322E-04 22559.5984 829 -263.585689 0.197E-03 0.563262 0.127E-02 0.013003 0.322E-04 22578.5315 833 -263.585696 0.197E-03 0.563303 0.126E-02 0.013004 0.321E-04 22620.3393 835 -263.585694 0.196E-03 0.563302 0.126E-02 0.013004 0.320E-04 22637.4121 837 -263.585696 0.196E-03 0.563317 0.126E-02 0.013004 0.319E-04 22647.7233 843 -263.585698 0.195E-03 0.563314 0.125E-02 0.013005 0.318E-04 22668.0385 849 -263.585707 0.194E-03 0.563328 0.124E-02 0.013007 0.316E-04 22720.8495 851 -263.585703 0.194E-03 0.563305 0.124E-02 0.013006 0.316E-04 22726.2877 854 -263.585696 0.193E-03 0.563256 0.124E-02 0.013005 0.315E-04 22738.0090 857 -263.585683 0.193E-03 0.563168 0.124E-02 0.013003 0.314E-04 22758.0443 862 -263.585667 0.192E-03 0.563066 0.123E-02 0.013001 0.313E-04 22790.0085 863 -263.585663 0.192E-03 0.563036 0.123E-02 0.013000 0.313E-04 22803.3804 864 -263.585664 0.192E-03 0.563042 0.123E-02 0.013000 0.313E-04 22813.6703 868 -263.585679 0.191E-03 0.563132 0.123E-02 0.013003 0.312E-04 22814.8626 870 -263.585681 0.191E-03 0.563145 0.122E-02 0.013003 0.311E-04 22827.1030 872 -263.585686 0.191E-03 0.563184 0.122E-02 0.013004 0.311E-04 22846.6594 879 -263.585678 0.190E-03 0.563116 0.122E-02 0.013003 0.309E-04 22879.3158 880 -263.585679 0.190E-03 0.563122 0.122E-02 0.013003 0.309E-04 22898.7804 883 -263.585655 0.189E-03 0.562975 0.122E-02 0.012999 0.309E-04 22904.2931 884 -263.585651 0.189E-03 0.562954 0.121E-02 0.012998 0.309E-04 22916.4543 885 -263.585654 0.189E-03 0.562987 0.121E-02 0.012999 0.308E-04 22937.4894 889 -263.585660 0.189E-03 0.563052 0.121E-02 0.012999 0.307E-04 22966.9154 890 -263.585659 0.189E-03 0.563041 0.121E-02 0.012999 0.307E-04 22988.5385 892 -263.585656 0.188E-03 0.563028 0.121E-02 0.012998 0.306E-04 23006.5893 896 -263.585652 0.188E-03 0.563036 0.121E-02 0.012997 0.305E-04 23024.8576 899 -263.585648 0.187E-03 0.563003 0.120E-02 0.012997 0.305E-04 23056.7053 901 -263.585650 0.187E-03 0.563022 0.120E-02 0.012997 0.304E-04 23077.5279 902 -263.585653 0.186E-03 0.563041 0.120E-02 0.012997 0.304E-04 23082.4925 903 -263.585665 0.187E-03 0.563105 0.120E-02 0.012999 0.304E-04 23094.1161 905 -263.585654 0.186E-03 0.563055 0.120E-02 0.012997 0.304E-04 23113.3564 911 -263.585651 0.185E-03 0.563067 0.119E-02 0.012996 0.302E-04 23145.9973 917 -263.585655 0.185E-03 0.563072 0.119E-02 0.012997 0.301E-04 23167.2480 918 -263.585654 0.185E-03 0.563078 0.119E-02 0.012997 0.301E-04 23169.5750 919 -263.585646 0.185E-03 0.563033 0.119E-02 0.012996 0.301E-04 23183.7140 920 -263.585650 0.185E-03 0.563061 0.119E-02 0.012996 0.301E-04 23202.5653 926 -263.585659 0.185E-03 0.563110 0.119E-02 0.012998 0.302E-04 23236.2451 929 -263.585661 0.185E-03 0.563121 0.119E-02 0.012998 0.301E-04 23262.2968 931 -263.585650 0.185E-03 0.563060 0.119E-02 0.012996 0.301E-04 23272.5891 933 -263.585656 0.184E-03 0.563098 0.118E-02 0.012997 0.300E-04 23292.6074 937 -263.585660 0.184E-03 0.563113 0.118E-02 0.012998 0.300E-04 23326.4706 939 -263.585673 0.184E-03 0.563184 0.118E-02 0.013000 0.300E-04 23347.3123 940 -263.585672 0.184E-03 0.563178 0.118E-02 0.013000 0.300E-04 23351.0211 943 -263.585684 0.183E-03 0.563239 0.118E-02 0.013002 0.299E-04 23360.6978 945 -263.585691 0.183E-03 0.563284 0.118E-02 0.013003 0.299E-04 23383.0192 948 -263.585681 0.183E-03 0.563220 0.117E-02 0.013002 0.298E-04 23415.1851 951 -263.585674 0.182E-03 0.563164 0.117E-02 0.013001 0.297E-04 23442.9147 952 -263.585677 0.182E-03 0.563190 0.117E-02 0.013001 0.297E-04 23449.2505 955 -263.585664 0.182E-03 0.563107 0.117E-02 0.012999 0.297E-04 23472.7681 959 -263.585654 0.181E-03 0.563039 0.116E-02 0.012998 0.296E-04 23504.3656 962 -263.585678 0.181E-03 0.563165 0.116E-02 0.013002 0.296E-04 23524.7537 965 -263.585681 0.181E-03 0.563178 0.116E-02 0.013003 0.296E-04 23538.6178 967 -263.585689 0.182E-03 0.563231 0.117E-02 0.013004 0.296E-04 23560.7637 971 -263.585683 0.181E-03 0.563193 0.116E-02 0.013003 0.296E-04 23596.4784 974 -263.585701 0.181E-03 0.563308 0.116E-02 0.013006 0.296E-04 23614.5017 975 -263.585692 0.181E-03 0.563247 0.116E-02 0.013005 0.296E-04 23621.2098 977 -263.585704 0.181E-03 0.563327 0.116E-02 0.013006 0.296E-04 23629.5900 981 -263.585694 0.181E-03 0.563244 0.116E-02 0.013005 0.295E-04 23649.2165 985 -263.585722 0.181E-03 0.563422 0.116E-02 0.013009 0.295E-04 23684.7098 987 -263.585730 0.180E-03 0.563487 0.116E-02 0.013011 0.295E-04 23711.5913 988 -263.585728 0.180E-03 0.563468 0.116E-02 0.013010 0.294E-04 23717.8816 994 -263.585721 0.180E-03 0.563430 0.115E-02 0.013009 0.293E-04 23737.2182 996 -263.585743 0.180E-03 0.563540 0.115E-02 0.013013 0.294E-04 23740.3433 999 -263.585748 0.180E-03 0.563571 0.115E-02 0.013014 0.293E-04 23774.6715 1002 -263.585774 0.179E-03 0.563745 0.115E-02 0.013018 0.292E-04 23790.2363 1003 -263.585766 0.179E-03 0.563698 0.115E-02 0.013017 0.293E-04 23793.9245 1004 -263.585766 0.179E-03 0.563695 0.115E-02 0.013017 0.292E-04 23800.0693 1005 -263.585765 0.179E-03 0.563692 0.114E-02 0.013017 0.292E-04 23807.3465 1012 -263.585784 0.179E-03 0.563809 0.115E-02 0.013020 0.292E-04 23825.7257 1019 -263.585788 0.178E-03 0.563821 0.114E-02 0.013021 0.292E-04 23828.8407 1021 -263.585791 0.178E-03 0.563839 0.114E-02 0.013021 0.291E-04 23864.0428 1022 -263.585792 0.178E-03 0.563839 0.114E-02 0.013022 0.291E-04 23882.5854 1023 -263.585796 0.178E-03 0.563857 0.114E-02 0.013023 0.291E-04 23894.9501 1026 -263.585806 0.178E-03 0.563932 0.114E-02 0.013024 0.291E-04 23898.3720 1029 -263.585811 0.177E-03 0.563959 0.114E-02 0.013025 0.290E-04 23913.2624 1035 -263.585817 0.177E-03 0.564017 0.113E-02 0.013025 0.289E-04 23962.5940 1040 -263.585824 0.176E-03 0.564056 0.113E-02 0.013027 0.288E-04 23980.7649 1042 -263.585811 0.176E-03 0.563979 0.113E-02 0.013025 0.288E-04 23985.3026 1043 -263.585812 0.176E-03 0.563991 0.113E-02 0.013024 0.288E-04 23988.0215 1045 -263.585815 0.176E-03 0.564011 0.113E-02 0.013025 0.287E-04 24002.7733 1051 -263.585809 0.175E-03 0.563975 0.112E-02 0.013024 0.287E-04 24010.2108 1052 -263.585804 0.175E-03 0.563945 0.112E-02 0.013023 0.287E-04 24013.4993 1053 -263.585806 0.175E-03 0.563953 0.112E-02 0.013023 0.286E-04 24047.3258 1054 -263.585800 0.175E-03 0.563922 0.112E-02 0.013022 0.286E-04 24052.0871 1056 -263.585799 0.175E-03 0.563919 0.112E-02 0.013022 0.286E-04 24060.2028 1057 -263.585801 0.175E-03 0.563927 0.112E-02 0.013022 0.285E-04 24069.7157 1059 -263.585809 0.175E-03 0.564002 0.112E-02 0.013023 0.285E-04 24074.8305 1060 -263.585818 0.175E-03 0.564052 0.112E-02 0.013025 0.285E-04 24076.7408 1061 -263.585819 0.174E-03 0.564071 0.112E-02 0.013025 0.285E-04 24091.9631 1067 -263.585834 0.174E-03 0.564168 0.112E-02 0.013027 0.285E-04 24095.9269 1070 -263.585827 0.174E-03 0.564103 0.112E-02 0.013026 0.285E-04 24141.0950 1072 -263.585818 0.174E-03 0.564043 0.112E-02 0.013025 0.284E-04 24158.4855 1074 -263.585824 0.174E-03 0.564077 0.112E-02 0.013026 0.284E-04 24166.4296 1076 -263.585820 0.174E-03 0.564055 0.111E-02 0.013025 0.284E-04 24180.0844 1079 -263.585809 0.173E-03 0.563975 0.111E-02 0.013024 0.283E-04 24185.8745 1080 -263.585805 0.173E-03 0.563955 0.111E-02 0.013023 0.283E-04 24231.1365 1085 -263.585800 0.172E-03 0.563897 0.111E-02 0.013023 0.281E-04 24241.5312 1089 -263.585792 0.172E-03 0.563849 0.110E-02 0.013021 0.281E-04 24256.7416 1091 -263.585803 0.172E-03 0.563919 0.110E-02 0.013023 0.281E-04 24269.4896 1097 -263.585806 0.172E-03 0.563927 0.110E-02 0.013024 0.280E-04 24270.8974 1098 -263.585811 0.172E-03 0.563958 0.110E-02 0.013025 0.280E-04 24274.0848 1099 -263.585811 0.172E-03 0.563969 0.110E-02 0.013025 0.280E-04 24278.5987 1101 -263.585804 0.172E-03 0.563909 0.110E-02 0.013024 0.280E-04 24284.5147 1103 -263.585799 0.171E-03 0.563872 0.110E-02 0.013023 0.279E-04 24333.6174 1106 -263.585791 0.172E-03 0.563832 0.110E-02 0.013022 0.280E-04 24341.0982 1107 -263.585793 0.172E-03 0.563843 0.110E-02 0.013022 0.280E-04 24342.3646 1108 -263.585791 0.171E-03 0.563835 0.110E-02 0.013021 0.279E-04 24347.8246 1111 -263.585782 0.171E-03 0.563779 0.110E-02 0.013020 0.279E-04 24360.4330 1119 -263.585833 0.172E-03 0.564088 0.110E-02 0.013029 0.280E-04 24376.8220 1122 -263.585855 0.172E-03 0.564219 0.110E-02 0.013032 0.281E-04 24418.3879 1123 -263.585858 0.172E-03 0.564239 0.110E-02 0.013033 0.281E-04 24431.4067 1126 -263.585853 0.172E-03 0.564204 0.110E-02 0.013032 0.281E-04 24436.5896 1127 -263.585858 0.172E-03 0.564226 0.110E-02 0.013033 0.281E-04 24449.8798 1134 -263.585877 0.172E-03 0.564336 0.110E-02 0.013036 0.280E-04 24454.0313 1135 -263.585873 0.171E-03 0.564317 0.110E-02 0.013035 0.280E-04 24455.9218 1138 -263.585876 0.171E-03 0.564338 0.110E-02 0.013036 0.280E-04 24502.6590 1140 -263.585884 0.171E-03 0.564388 0.110E-02 0.013037 0.280E-04 24512.7039 1141 -263.585882 0.171E-03 0.564374 0.110E-02 0.013037 0.280E-04 24515.8869 1142 -263.585891 0.171E-03 0.564436 0.110E-02 0.013038 0.280E-04 24529.2102 1147 -263.585881 0.171E-03 0.564385 0.110E-02 0.013036 0.280E-04 24538.5712 1152 -263.585873 0.171E-03 0.564344 0.110E-02 0.013035 0.279E-04 24542.0057 1153 -263.585864 0.171E-03 0.564288 0.110E-02 0.013033 0.280E-04 24550.1498 1154 -263.585867 0.171E-03 0.564308 0.110E-02 0.013034 0.279E-04 24557.1324 1155 -263.585873 0.171E-03 0.564341 0.110E-02 0.013035 0.279E-04 24595.0407 1156 -263.585869 0.171E-03 0.564310 0.110E-02 0.013034 0.279E-04 24604.7074 1157 -263.585860 0.171E-03 0.564251 0.110E-02 0.013033 0.279E-04 24606.5489 1159 -263.585863 0.171E-03 0.564265 0.109E-02 0.013033 0.279E-04 24612.9833 1160 -263.585860 0.171E-03 0.564247 0.109E-02 0.013033 0.279E-04 24618.3947 1163 -263.585867 0.171E-03 0.564274 0.109E-02 0.013034 0.278E-04 24628.0477 1167 -263.585870 0.170E-03 0.564323 0.109E-02 0.013034 0.278E-04 24632.5335 1168 -263.585860 0.170E-03 0.564263 0.109E-02 0.013033 0.278E-04 24637.5676 1171 -263.585858 0.170E-03 0.564253 0.109E-02 0.013032 0.278E-04 24684.3912 1174 -263.585846 0.170E-03 0.564180 0.109E-02 0.013030 0.277E-04 24690.3588 1175 -263.585852 0.170E-03 0.564220 0.109E-02 0.013031 0.277E-04 24696.0081 1176 -263.585854 0.170E-03 0.564231 0.109E-02 0.013031 0.277E-04 24707.4685 1179 -263.585864 0.170E-03 0.564280 0.109E-02 0.013033 0.277E-04 24715.8801 1187 -263.585842 0.169E-03 0.564142 0.108E-02 0.013030 0.276E-04 24719.4729 1188 -263.585841 0.169E-03 0.564140 0.108E-02 0.013030 0.276E-04 24731.9684 1190 -263.585834 0.169E-03 0.564088 0.108E-02 0.013029 0.276E-04 24781.8808 1192 -263.585834 0.168E-03 0.564086 0.108E-02 0.013029 0.275E-04 24789.2713 1193 -263.585833 0.168E-03 0.564086 0.108E-02 0.013029 0.275E-04 24830.1062 1205 -263.585869 0.168E-03 0.564302 0.108E-02 0.013035 0.275E-04 24831.6176 1206 -263.585871 0.168E-03 0.564318 0.108E-02 0.013035 0.275E-04 24834.2208 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.303523000383461E-002 ------- .. >>>>> [ RES MEM : 20.937233 GB ] [ VIRT MEM : 34.517517 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47116.350302 s ] [ CPU TIME: 5894157.315667 s ] <<<<< .. * Number of generators 20971493 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 20.937233 GB ] [ VIRT MEM : 34.517517 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47116.815403 s ] [ CPU TIME: 5894157.780544 s ] <<<<< .. * Number of selectors 20971493 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9056534590546724 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.50159425 # PT2 -0.08427693 0.00016819 # rPT2 -0.08319250 0.00016602 # # E+PT2 -263.58587118 0.00016819 # E+rPT2 -263.58478674 0.00016602 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 7.151586909001475E-003 E = -263.501594247890 Variance = 0.564317748082023 +/- 1.075842600490762E-003 PT norm = 0.114171931768866 +/- 1.203828876954774E-004 PT2 = -8.427692986542322E-002 +/- 1.681878031833071E-004 rPT2 = -8.319249653845130E-002 +/- 1.660236467616930E-004 E+PT2 = -263.585871177755 +/- 1.681878031833071E-004 E+rPT2 = -263.584786744428 +/- 1.660236467616930E-004 ----- Energy components ================= State 1 --------- Vnn = 209.082044170655 Ven = -1032.26692328603 Vee = 296.396226560787 Vecp = 0.000000000000000E+000 T = 263.287058306701 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0934 -263.60927562 -0.1036 -263.60684582 -0.1132 -263.60628580 -0.1226 -263.60565626 -0.1315 -263.60607323 -0.1411 -263.60661183 -0.1538 -263.60656911 =========== =================== * Number of unique alpha determinants 1428763 * Number of unique beta determinants 1428079 .. >>>>> [ RES MEM : 23.403511 GB ] [ VIRT MEM : 40.001507 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47879.730101 s ] [ CPU TIME: 5971285.333401 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943040 * Number of threads for diagonalization 128 * Memory(Gb) 66.24962629377842 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.5015942479 0.007152 0.231E-02 1 -263.5147793652 0.006857 0.107E-03 2 -263.5149749415 0.006763 0.108E-04 3 -263.5150048278 0.006771 0.232E-05 4 -263.5150114553 0.006768 0.525E-06 5 -263.5150129926 0.006756 0.107E-06 6 -263.5150133438 0.006749 0.251E-07 7 -263.5150134263 0.006748 0.546E-08 8 -263.5150134442 0.006747 0.115E-08 9 -263.5150134479 0.006747 0.272E-09 10 -263.5150134488 0.006746 0.658E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 67.171829 GB ] [ VIRT MEM : 96.376522 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54110.765869 s ] [ CPU TIME: 6617499.189401 s ] <<<<< .. .. >>>>> [ RES MEM : 23.109272 GB ] [ VIRT MEM : 39.657753 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54114.379417 s ] [ CPU TIME: 6617502.794239 s ] <<<<< .. * Energy of state 1 -263.5150134488287 * S^2 of state 1 0.6746255149760281E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 23.101463 GB ] [ VIRT MEM : 39.658508 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54366.002651 s ] [ CPU TIME: 6619271.787586 s ] <<<<< .. * Number of generators 41942986 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 21.958221 GB ] [ VIRT MEM : 35.288231 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54379.531639 s ] [ CPU TIME: 6619778.586065 s ] <<<<< .. * Number of selectors 41942986 * pt2_n_tasks_max 870 * PT2 Energy denominator -263.5150134488287 .. >>>>> [ RES MEM : 28.303013 GB ] [ VIRT MEM : 41.999176 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54398.780116 s ] [ CPU TIME: 6621484.674821 s ] <<<<< .. * Number of generators 41942986 * Number of comb teeth 100 .. >>>>> [ RES MEM : 28.303013 GB ] [ VIRT MEM : 41.999176 GB ] <<<<< .. .. >>>>> [ WALL TIME: 54399.779052 s ] [ CPU TIME: 6621485.673356 s ] <<<<< .. * Number of selectors 41942986 * pt2_n_tasks_max 870 * Number of tasks 42984539 * Number of fragmented tasks 19267 * Number of threads for PT2 128 * Memory (Gb) 62.58763597987592 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.593754 0.412E-02 0.538697 0.326E-01 0.011932 0.532E-03 3229.5083 4 -263.589875 0.507E-02 0.514460 0.344E-01 0.011296 0.782E-03 4010.7124 5 -263.588946 0.396E-02 0.509133 0.266E-01 0.011147 0.612E-03 4722.5404 6 -263.588620 0.320E-02 0.508325 0.214E-01 0.011064 0.501E-03 5493.3924 7 -263.589250 0.276E-02 0.512330 0.184E-01 0.011158 0.431E-03 6007.8845 8 -263.588317 0.257E-02 0.506753 0.169E-01 0.011000 0.405E-03 6747.8398 9 -263.588724 0.229E-02 0.508489 0.149E-01 0.011081 0.365E-03 7465.9396 10 -263.588778 0.204E-02 0.509173 0.133E-01 0.011081 0.325E-03 7698.0092 11 -263.589534 0.200E-02 0.514403 0.132E-01 0.011189 0.314E-03 7943.3075 12 -263.588946 0.192E-02 0.511013 0.125E-01 0.011087 0.304E-03 8499.1784 13 -263.588017 0.200E-02 0.504257 0.133E-01 0.010957 0.310E-03 8744.5843 14 -263.588238 0.186E-02 0.506521 0.125E-01 0.010975 0.287E-03 9256.9101 15 -263.588607 0.177E-02 0.508549 0.118E-01 0.011043 0.275E-03 9644.9357 16 -263.588451 0.166E-02 0.507731 0.111E-01 0.011016 0.259E-03 9686.5406 17 -263.588596 0.157E-02 0.508975 0.105E-01 0.011028 0.243E-03 9832.4382 18 -263.589001 0.153E-02 0.511410 0.102E-01 0.011095 0.239E-03 10342.2171 19 -263.589571 0.156E-02 0.514688 0.102E-01 0.011197 0.248E-03 10941.0736 20 -263.589620 0.148E-02 0.514955 0.965E-02 0.011205 0.236E-03 11519.5172 21 -263.589145 0.149E-02 0.511823 0.971E-02 0.011131 0.236E-03 11620.2251 22 -263.588675 0.149E-02 0.508881 0.972E-02 0.011055 0.238E-03 11782.8209 23 -263.588652 0.143E-02 0.508728 0.929E-02 0.011053 0.227E-03 11960.4327 24 -263.588389 0.139E-02 0.507054 0.905E-02 0.011011 0.221E-03 12235.5579 25 -263.587947 0.141E-02 0.503961 0.923E-02 0.010945 0.222E-03 12470.6719 26 -263.587725 0.137E-02 0.502473 0.899E-02 0.010911 0.216E-03 12566.0502 27 -263.587774 0.132E-02 0.502825 0.865E-02 0.010918 0.208E-03 13108.3295 28 -263.587525 0.129E-02 0.500876 0.856E-02 0.010886 0.203E-03 13579.4756 29 -263.587764 0.127E-02 0.502554 0.843E-02 0.010920 0.199E-03 14042.7040 30 -263.587774 0.123E-02 0.502829 0.815E-02 0.010917 0.192E-03 14524.8715 31 -263.587601 0.120E-02 0.502008 0.792E-02 0.010884 0.189E-03 14641.2311 32 -263.587685 0.117E-02 0.502430 0.768E-02 0.010901 0.184E-03 15047.1748 33 -263.587876 0.115E-02 0.504056 0.762E-02 0.010923 0.179E-03 15244.6444 34 -263.587814 0.111E-02 0.503583 0.741E-02 0.010914 0.174E-03 15719.6101 35 -263.587946 0.109E-02 0.504566 0.726E-02 0.010932 0.170E-03 15912.4286 36 -263.588087 0.107E-02 0.505315 0.709E-02 0.010958 0.167E-03 16027.9203 37 -263.587967 0.105E-02 0.504448 0.695E-02 0.010940 0.164E-03 16115.2988 38 -263.587985 0.102E-02 0.504461 0.677E-02 0.010945 0.160E-03 16260.9785 39 -263.588034 0.992E-03 0.504954 0.661E-02 0.010949 0.155E-03 16425.5939 40 -263.587931 0.972E-03 0.504325 0.647E-02 0.010930 0.153E-03 16560.3806 41 -263.588235 0.996E-03 0.506175 0.658E-02 0.010981 0.157E-03 16930.3964 42 -263.587944 0.102E-02 0.503971 0.679E-02 0.010942 0.158E-03 17298.4801 43 -263.587634 0.104E-02 0.501713 0.701E-02 0.010898 0.161E-03 17700.3546 44 -263.587655 0.102E-02 0.501985 0.686E-02 0.010899 0.157E-03 17786.1343 45 -263.587752 0.998E-03 0.502663 0.674E-02 0.010913 0.154E-03 17957.0169 46 -263.587812 0.977E-03 0.502972 0.660E-02 0.010924 0.151E-03 18020.7783 47 -263.587802 0.956E-03 0.502872 0.645E-02 0.010923 0.148E-03 18392.3695 48 -263.587742 0.938E-03 0.502357 0.633E-02 0.010915 0.145E-03 18470.3757 49 -263.587939 0.940E-03 0.503632 0.633E-02 0.010948 0.146E-03 18626.1622 50 -263.587911 0.921E-03 0.503443 0.621E-02 0.010943 0.143E-03 18851.5335 51 -263.587879 0.904E-03 0.503237 0.609E-02 0.010938 0.140E-03 19013.6641 52 -263.587799 0.890E-03 0.502825 0.598E-02 0.010922 0.139E-03 19189.6428 53 -263.587839 0.874E-03 0.503148 0.588E-02 0.010929 0.136E-03 19248.5902 54 -263.587751 0.862E-03 0.502641 0.579E-02 0.010913 0.134E-03 19477.9880 55 -263.587799 0.847E-03 0.502839 0.569E-02 0.010923 0.132E-03 19600.2804 56 -263.587743 0.833E-03 0.502438 0.560E-02 0.010914 0.130E-03 19639.6561 57 -263.587741 0.819E-03 0.502460 0.550E-02 0.010913 0.128E-03 19657.8350 58 -263.587757 0.804E-03 0.502574 0.540E-02 0.010915 0.126E-03 19867.3808 59 -263.587755 0.791E-03 0.502620 0.531E-02 0.010914 0.123E-03 19901.7969 60 -263.587805 0.779E-03 0.502979 0.523E-02 0.010922 0.122E-03 19999.0705 61 -263.587776 0.767E-03 0.502753 0.516E-02 0.010918 0.120E-03 20147.7566 62 -263.587948 0.774E-03 0.503649 0.515E-02 0.010951 0.122E-03 20232.5476 63 -263.587859 0.767E-03 0.503053 0.510E-02 0.010937 0.121E-03 20434.1454 64 -263.587981 0.764E-03 0.503669 0.506E-02 0.010959 0.121E-03 20460.0609 65 -263.587985 0.752E-03 0.503683 0.498E-02 0.010961 0.119E-03 20551.9411 66 -263.587885 0.748E-03 0.503042 0.495E-02 0.010944 0.119E-03 20572.6643 67 -263.588025 0.749E-03 0.503760 0.492E-02 0.010970 0.120E-03 20678.1852 68 -263.587934 0.744E-03 0.503144 0.488E-02 0.010956 0.119E-03 20753.5450 69 -263.587853 0.737E-03 0.502613 0.484E-02 0.010944 0.118E-03 20897.0658 70 -263.587811 0.728E-03 0.502239 0.479E-02 0.010940 0.116E-03 20913.8049 71 -263.587833 0.718E-03 0.502395 0.472E-02 0.010942 0.115E-03 21096.3975 72 -263.587992 0.726E-03 0.503292 0.474E-02 0.010970 0.116E-03 21117.0838 73 -263.588135 0.730E-03 0.504316 0.479E-02 0.010990 0.117E-03 21219.9948 74 -263.588091 0.722E-03 0.504009 0.474E-02 0.010984 0.115E-03 21411.4904 75 -263.588172 0.717E-03 0.504548 0.471E-02 0.010996 0.114E-03 21535.3892 76 -263.588185 0.708E-03 0.504771 0.465E-02 0.010995 0.113E-03 21571.2847 77 -263.588045 0.713E-03 0.503907 0.467E-02 0.010973 0.114E-03 21718.2631 78 -263.587899 0.719E-03 0.502973 0.470E-02 0.010949 0.115E-03 21864.1339 79 -263.588014 0.719E-03 0.503723 0.471E-02 0.010968 0.115E-03 21892.4545 80 -263.587946 0.713E-03 0.503199 0.468E-02 0.010959 0.113E-03 22062.9265 81 -263.587857 0.710E-03 0.502618 0.465E-02 0.010944 0.113E-03 22140.5222 82 -263.587963 0.709E-03 0.503336 0.465E-02 0.010961 0.113E-03 22251.9455 83 -263.587964 0.700E-03 0.503479 0.459E-02 0.010958 0.111E-03 22295.1933 84 -263.587872 0.698E-03 0.503082 0.455E-02 0.010939 0.112E-03 22389.0361 85 -263.587863 0.689E-03 0.502979 0.450E-02 0.010939 0.110E-03 22483.9502 86 -263.587907 0.683E-03 0.503311 0.446E-02 0.010944 0.109E-03 22619.0656 87 -263.587913 0.675E-03 0.503302 0.441E-02 0.010946 0.108E-03 22706.8546 88 -263.587839 0.671E-03 0.502785 0.439E-02 0.010935 0.107E-03 22742.7564 89 -263.587944 0.672E-03 0.503557 0.441E-02 0.010950 0.107E-03 22876.2189 90 -263.588033 0.670E-03 0.504074 0.439E-02 0.010966 0.107E-03 22885.9176 91 -263.588030 0.663E-03 0.504045 0.434E-02 0.010965 0.106E-03 23064.0309 92 -263.587985 0.657E-03 0.503667 0.431E-02 0.010961 0.105E-03 23135.2944 93 -263.588115 0.663E-03 0.504477 0.434E-02 0.010981 0.106E-03 23233.0761 94 -263.588068 0.658E-03 0.504254 0.430E-02 0.010972 0.105E-03 23290.6664 95 -263.588006 0.654E-03 0.503936 0.426E-02 0.010961 0.105E-03 23355.0816 96 -263.587899 0.656E-03 0.503262 0.427E-02 0.010944 0.105E-03 23461.1206 97 -263.587953 0.651E-03 0.503696 0.425E-02 0.010950 0.104E-03 23574.4979 98 -263.587917 0.645E-03 0.503420 0.422E-02 0.010945 0.103E-03 23605.1145 99 -263.587932 0.639E-03 0.503549 0.418E-02 0.010947 0.102E-03 23641.6878 100 -263.587937 0.633E-03 0.503531 0.413E-02 0.010949 0.101E-03 23753.9887 101 -263.587831 0.635E-03 0.502850 0.415E-02 0.010932 0.101E-03 23826.5444 102 -263.587865 0.630E-03 0.503182 0.412E-02 0.010936 0.101E-03 23872.1863 103 -263.587962 0.631E-03 0.503853 0.414E-02 0.010950 0.101E-03 23972.2470 104 -263.587884 0.630E-03 0.503363 0.413E-02 0.010937 0.100E-03 24134.8191 105 -263.587978 0.631E-03 0.503998 0.414E-02 0.010951 0.100E-03 24188.2308 106 -263.587950 0.626E-03 0.503679 0.411E-02 0.010950 0.993E-04 24191.5449 107 -263.588006 0.622E-03 0.504086 0.410E-02 0.010957 0.987E-04 24274.8957 108 -263.588051 0.618E-03 0.504415 0.407E-02 0.010963 0.980E-04 24303.8367 109 -263.588079 0.613E-03 0.504556 0.404E-02 0.010969 0.972E-04 24361.0214 110 -263.588120 0.609E-03 0.504738 0.400E-02 0.010978 0.967E-04 24426.3440 111 -263.588061 0.606E-03 0.504335 0.399E-02 0.010969 0.962E-04 24496.4363 112 -263.588055 0.601E-03 0.504262 0.395E-02 0.010968 0.954E-04 24538.8569 113 -263.588105 0.597E-03 0.504445 0.392E-02 0.010980 0.952E-04 24635.5351 114 -263.588094 0.592E-03 0.504305 0.389E-02 0.010980 0.945E-04 24705.7466 115 -263.588051 0.589E-03 0.504088 0.386E-02 0.010972 0.940E-04 24783.1649 116 -263.588072 0.584E-03 0.504141 0.383E-02 0.010977 0.933E-04 24787.7151 117 -263.588058 0.579E-03 0.504039 0.379E-02 0.010975 0.925E-04 24800.4753 118 -263.588024 0.575E-03 0.503801 0.377E-02 0.010970 0.919E-04 24842.5981 119 -263.588061 0.572E-03 0.504040 0.375E-02 0.010976 0.913E-04 24879.7821 120 -263.588125 0.570E-03 0.504433 0.373E-02 0.010987 0.912E-04 25003.5369 121 -263.588092 0.567E-03 0.504213 0.371E-02 0.010982 0.906E-04 25012.5656 122 -263.588046 0.564E-03 0.503986 0.369E-02 0.010973 0.903E-04 25052.7267 123 -263.588095 0.561E-03 0.504263 0.367E-02 0.010982 0.899E-04 25185.8009 124 -263.588043 0.559E-03 0.503911 0.366E-02 0.010974 0.896E-04 25226.5654 125 -263.588073 0.556E-03 0.504069 0.363E-02 0.010979 0.890E-04 25358.1721 126 -263.588161 0.558E-03 0.504679 0.365E-02 0.010992 0.892E-04 25400.6384 127 -263.588244 0.560E-03 0.505266 0.367E-02 0.011005 0.894E-04 25480.7517 128 -263.588247 0.556E-03 0.505244 0.364E-02 0.011006 0.887E-04 25575.5666 131 -263.588292 0.545E-03 0.505575 0.358E-02 0.011012 0.870E-04 25699.2683 132 -263.588316 0.541E-03 0.505732 0.355E-02 0.011016 0.864E-04 25711.6591 134 -263.588313 0.534E-03 0.505605 0.351E-02 0.011018 0.851E-04 25837.1014 135 -263.588310 0.530E-03 0.505510 0.348E-02 0.011019 0.845E-04 25871.0656 136 -263.588303 0.526E-03 0.505443 0.346E-02 0.011019 0.839E-04 25923.6819 137 -263.588233 0.527E-03 0.504944 0.347E-02 0.011009 0.839E-04 26041.6721 138 -263.588222 0.523E-03 0.504906 0.344E-02 0.011006 0.833E-04 26101.6928 141 -263.588221 0.513E-03 0.504784 0.338E-02 0.011008 0.817E-04 26208.6300 142 -263.588210 0.510E-03 0.504675 0.336E-02 0.011007 0.811E-04 26280.1058 143 -263.588207 0.506E-03 0.504636 0.333E-02 0.011007 0.806E-04 26362.2252 144 -263.588305 0.512E-03 0.505256 0.337E-02 0.011022 0.815E-04 26405.1263 145 -263.588330 0.509E-03 0.505397 0.335E-02 0.011026 0.811E-04 26442.0310 146 -263.588288 0.507E-03 0.505102 0.334E-02 0.011020 0.807E-04 26453.7266 147 -263.588285 0.504E-03 0.505155 0.332E-02 0.011018 0.802E-04 26578.2329 148 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