~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: Two-electron integrals were not saved to disk in a previous run. If the 4-index transformation takes time, you may consider killing this job and running qp_run four_idx_transform imidazole_opt as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 19/06/2021 02:57:51 =============== Quantum Package =============== Git Commit: Merge branch 'master' into dev Git Date : Sat Jun 19 00:36:08 2021 +0200 Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 EZFIO Dir : imidazole_opt Task server running : tcp://10.131.14.169:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000285 s ] [ CPU TIME: 0.041563 s ] <<<<< .. * mo_num 90 MO map initialized: 8386560 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018570 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.137325 s ] [ CPU TIME: 0.667231 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.018860 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.382333 s ] [ CPU TIME: 31.412709 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018860 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.405593 s ] [ CPU TIME: 31.413560 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.018860 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.555914 s ] [ CPU TIME: 31.414269 s ] <<<<< .. AO map initialized : 10399080 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019058 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.657327 s ] [ CPU TIME: 44.265510 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019058 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.658234 s ] [ CPU TIME: 44.380925 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019115 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.873245 s ] [ CPU TIME: 71.668766 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019115 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.874281 s ] [ CPU TIME: 71.802307 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019169 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.119068 s ] [ CPU TIME: 89.092946 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.260586 s ] [ CPU TIME: 107.008592 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.262111 s ] [ CPU TIME: 107.205415 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019394 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.369168 s ] [ CPU TIME: 120.796477 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.021996 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.597919 s ] [ CPU TIME: 145.577763 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022060 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.633154 s ] [ CPU TIME: 150.059382 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022156 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.095805 s ] [ CPU TIME: 208.818949 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022167 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.376468 s ] [ CPU TIME: 244.463249 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022190 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.708419 s ] [ CPU TIME: 286.623191 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.220470 1.090138 0.000000 C 6.000000 -0.807622 -0.859083 0.000000 C 6.000000 0.551194 -1.021351 0.000000 N 7.000000 -1.007266 0.502268 0.000000 N 7.000000 1.186497 0.201529 0.000000 H 1.000000 0.346620 2.157711 0.000000 H 1.000000 -1.891812 0.974232 0.000000 H 1.000000 -1.621208 -1.558740 0.000000 H 1.000000 1.104255 -1.942086 0.000000 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0026 Angstrom Sorting the map AO integrals provided: Size of AO map : 67.8052654266357 MB Number of AO integrals : 5517294 cpu time : 511.756856000000 s wall time : 4.26742291450500 s ( x 119.921757522681 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.111706 GB ] [ VIRT MEM : 8.938839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.825270 s ] [ CPU TIME: 543.413549 s ] <<<<< .. Read mo_coef Buffers : 25.31765 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.628090 GB ] [ VIRT MEM : 10.718796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.134022 s ] [ CPU TIME: 579.102435 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.628090 GB ] [ VIRT MEM : 10.718796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.134897 s ] [ CPU TIME: 579.187453 s ] <<<<< .. 70.52631 % in 2.72685003280640 s 159.961559295654 MB Molecular integrals provided: Size of MO map 159.962398529053 MB Number of MO integrals: 8385800 cpu time : 320.644193000000 s wall time : 3.49582409858704 s ( x 91.7220615103603 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.809155 GB ] [ VIRT MEM : 9.678280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.355865 s ] [ CPU TIME: 868.471079 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.809155 GB ] [ VIRT MEM : 9.678280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.460978 s ] [ CPU TIME: 881.822249 s ] <<<<< .. * mo_label MCSCF * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.809155 GB ] [ VIRT MEM : 9.678280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.607262 s ] [ CPU TIME: 888.260990 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.809155 GB ] [ VIRT MEM : 9.678280 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.607926 s ] [ CPU TIME: 888.261297 s ] <<<<< .. * Dimension of the psi arrays 163840 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.813889 GB ] [ VIRT MEM : 9.683174 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.612707 s ] [ CPU TIME: 888.265259 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.815357 GB ] [ VIRT MEM : 9.684406 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.778139 s ] [ CPU TIME: 888.266340 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.815357 GB ] [ VIRT MEM : 9.684406 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.779019 s ] [ CPU TIME: 888.266613 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.439831 GB ] [ VIRT MEM : 11.570278 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.100292 s ] [ CPU TIME: 922.649846 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.439831 GB ] [ VIRT MEM : 11.570278 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.101135 s ] [ CPU TIME: 922.666819 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.439831 GB ] [ VIRT MEM : 11.570278 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.205984 s ] [ CPU TIME: 922.803489 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.446091 GB ] [ VIRT MEM : 11.625763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.343568 s ] [ CPU TIME: 940.204189 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.446091 GB ] [ VIRT MEM : 11.625763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.344598 s ] [ CPU TIME: 940.339640 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.447762 GB ] [ VIRT MEM : 11.625763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.422776 s ] [ CPU TIME: 950.348670 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.447762 GB ] [ VIRT MEM : 11.625763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.423998 s ] [ CPU TIME: 950.504395 s ] <<<<< .. .. >>>>> [ RES MEM : 1.447762 GB ] [ VIRT MEM : 11.625763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.424259 s ] [ CPU TIME: 950.539498 s ] <<<<< .. * Nuclear repulsion energy 163.5043495712126 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.447762 GB ] [ VIRT MEM : 11.625763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.425310 s ] [ CPU TIME: 950.671522 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.456928 GB ] [ VIRT MEM : 11.637287 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.742068 s ] [ CPU TIME: 990.906716 s ] <<<<< .. .. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.637421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.091192 s ] [ CPU TIME: 1069.033945 s ] <<<<< .. .. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.093358 s ] [ CPU TIME: 1069.232132 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.095768 s ] [ CPU TIME: 1069.538833 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.100340 s ] [ CPU TIME: 1070.118751 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.101221 s ] [ CPU TIME: 1070.231525 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.102110 s ] [ CPU TIME: 1070.344679 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.102910 s ] [ CPU TIME: 1070.446825 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.103988 s ] [ CPU TIME: 1070.584095 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.105109 s ] [ CPU TIME: 1070.726861 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.457382 GB ] [ VIRT MEM : 11.642315 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.106227 s ] [ CPU TIME: 1070.869259 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 1.504612 GB ] [ VIRT MEM : 11.712658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.126636 s ] [ CPU TIME: 1073.179781 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.504612 GB ] [ VIRT MEM : 11.712658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.127651 s ] [ CPU TIME: 1073.310078 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.504612 GB ] [ VIRT MEM : 11.712658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.128452 s ] [ CPU TIME: 1073.414502 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.504612 GB ] [ VIRT MEM : 11.712658 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.155953 s ] [ CPU TIME: 1076.906276 s ] <<<<< .. * Energy of state 1 -224.8327631377482 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.504768 GB ] [ VIRT MEM : 11.712852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.196413 s ] [ CPU TIME: 1195.181420 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.504768 GB ] [ VIRT MEM : 11.712852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.197317 s ] [ CPU TIME: 1195.181818 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.504768 GB ] [ VIRT MEM : 11.712852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.199414 s ] [ CPU TIME: 1195.381363 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.504768 GB ] [ VIRT MEM : 11.712852 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.200622 s ] [ CPU TIME: 1195.536164 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 1.505108 GB ] [ VIRT MEM : 11.717747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.201329 s ] [ CPU TIME: 1195.627877 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 1.505337 GB ] [ VIRT MEM : 11.722736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 21.202658 s ] [ CPU TIME: 1195.795472 s ] <<<<< .. * Number of core MOs 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.8327631377482 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of active MOs 85 Active MOs: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.510155 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.064286 s ] [ CPU TIME: 1222.045645 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 1.510326 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.151174 s ] [ CPU TIME: 1222.131472 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 1.510326 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.151884 s ] [ CPU TIME: 1222.131750 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 1.510326 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.157619 s ] [ CPU TIME: 1222.132005 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 1.510326 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.158356 s ] [ CPU TIME: 1222.132231 s ] <<<<< .. Overlap of perturbed states: 0.396654273074557 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.4031024082111742E-02 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.83276314 # PT2 -0.90223445 0.00000000 # rPT2 -0.64599699 0.00000000 # # E+PT2 -225.73499759 0.00000000 # E+rPT2 -225.47876012 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -224.832763137748 Variance = 2.46304607360378 +/- 0.000000000000000E+000 PT norm = 0.629804948436067 +/- 0.000000000000000E+000 PT2 = -0.902234452335302 +/- 0.000000000000000E+000 rPT2 = -0.645996987034700 +/- 0.000000000000000E+000 E+PT2 = -225.734997590083 +/- 0.000000000000000E+000 E+rPT2 = -225.478760124783 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.510586 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.434789 s ] [ CPU TIME: 1222.408536 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 163.504349571213 Ven = -853.005913966574 Vee = 239.878514926797 Vecp = 0.000000000000000E+000 T = 224.790286330817 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.518570 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.962202 s ] [ CPU TIME: 1278.191408 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.518574 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.975477 s ] [ CPU TIME: 1279.876200 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.518574 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.985747 s ] [ CPU TIME: 1281.173365 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.518574 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.057624 s ] [ CPU TIME: 1290.278998 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.520287 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.121713 s ] [ CPU TIME: 1298.427461 s ] <<<<< .. * Energy of state 1 -224.8979879681457 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.520504 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.221590 s ] [ CPU TIME: 1311.123180 s ] <<<<< .. * Number of generators 5 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 .. >>>>> [ RES MEM : 1.520504 GB ] [ VIRT MEM : 11.728611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 24.222016 s ] [ CPU TIME: 1311.180978 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.8979879681457 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.294813809666964 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9575382455461427E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.89798797 # PT2 -0.76582404 0.00000000 # rPT2 -0.59145495 0.00000000 # # E+PT2 -225.66381200 0.00000000 # E+rPT2 -225.48944292 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -224.897987968146 Variance = 2.28106676878271 +/- 0.000000000000000E+000 PT norm = 0.542967595411516 +/- 0.000000000000000E+000 PT2 = -0.765824036500039 +/- 0.000000000000000E+000 rPT2 = -0.591454949570715 +/- 0.000000000000000E+000 E+PT2 = -225.663812004646 +/- 0.000000000000000E+000 E+rPT2 = -225.489442917716 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.162832217288 Vee = 239.831464406804 Vecp = 0.000000000000000E+000 T = 224.929030271126 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6460 -225.60528734 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.534386 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.641001 s ] [ CPU TIME: 1473.891106 s ] <<<<< .. * Energy of state 1 -224.9574748149644 * S^2 of state 1 0.000000000000000 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.534748 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.977459 s ] [ CPU TIME: 1584.186859 s ] <<<<< .. * Number of generators 10 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 10 * Number of unique alpha determinants 10 .. >>>>> [ RES MEM : 1.534748 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 32.978177 s ] [ CPU TIME: 1584.259153 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -224.9574748149644 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.243538042928642 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.1861983412061185 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -224.95747481 # PT2 -0.66371539 0.00000000 # rPT2 -0.53373147 0.00000000 # # E+PT2 -225.62119020 0.00000000 # E+rPT2 -225.49120629 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -224.957474814964 Variance = 2.08362877056595 +/- 0.000000000000000E+000 PT norm = 0.493495737497947 +/- 0.000000000000000E+000 PT2 = -0.663715388146015 +/- 0.000000000000000E+000 rPT2 = -0.533731470396279 +/- 0.000000000000000E+000 E+PT2 = -225.621190203110 +/- 0.000000000000000E+000 E+rPT2 = -225.491206285361 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.208830637199 Vee = 239.734896298255 Vecp = 0.000000000000000E+000 T = 225.012109952767 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5915 -225.50751100 -0.6460 -225.55146255 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.536793 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.674492 s ] [ CPU TIME: 1760.902519 s ] <<<<< .. * Energy of state 1 -225.0150490414667 * S^2 of state 1 0.2409087750347018E-01 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.536804 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.524789 s ] [ CPU TIME: 1909.003220 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 15 * Number of unique alpha determinants 15 .. >>>>> [ RES MEM : 1.536804 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.525415 s ] [ CPU TIME: 1909.085494 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0150490414667 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.196726801819523 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2727881136569315 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.01504904 # PT2 -0.57327114 0.00000000 # rPT2 -0.47903259 0.00000000 # # E+PT2 -225.58832019 0.00000000 # E+rPT2 -225.49408164 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 2.409087750347018E-002 E = -225.015049041467 Variance = 1.92140975471318 +/- 0.000000000000000E+000 PT norm = 0.443538951862768 +/- 0.000000000000000E+000 PT2 = -0.573271143684555 +/- 0.000000000000000E+000 rPT2 = -0.479032593581881 +/- 0.000000000000000E+000 E+PT2 = -225.588320185151 +/- 0.000000000000000E+000 E+rPT2 = -225.494081635049 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.219989596337 Vee = 239.633666795007 Vecp = 0.000000000000000E+000 T = 225.066924188650 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5337 -225.51926289 -0.5915 -225.51358837 -0.6460 -225.53630784 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.539547 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.291635 s ] [ CPU TIME: 2088.848265 s ] <<<<< .. * Energy of state 1 -225.0546392613947 * S^2 of state 1 0.3328454449381735E-01 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.539627 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59.484230 s ] [ CPU TIME: 2259.922844 s ] <<<<< .. * Number of generators 40 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 22 * Number of unique alpha determinants 22 .. >>>>> [ RES MEM : 1.539627 GB ] [ VIRT MEM : 11.737202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 59.485344 s ] [ CPU TIME: 2260.015571 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0546392613947 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.170410477549411 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3313957490586212 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.05463926 # PT2 -0.51780289 0.00000000 # rPT2 -0.44241136 0.00000000 # # E+PT2 -225.57244215 0.00000000 # E+rPT2 -225.49705062 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 3.328454449381735E-002 E = -225.054639261395 Variance = 1.80823146254908 +/- 0.000000000000000E+000 PT norm = 0.412808039589118 +/- 0.000000000000000E+000 PT2 = -0.517802892463130 +/- 0.000000000000000E+000 rPT2 = -0.442411361138272 +/- 0.000000000000000E+000 E+PT2 = -225.572442153858 +/- 0.000000000000000E+000 E+rPT2 = -225.497050622533 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.211185210986 Vee = 239.564648872445 Vecp = 0.000000000000000E+000 T = 225.087547505934 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4790 -225.53291817 -0.5337 -225.52472312 -0.5915 -225.51866923 -0.6460 -225.53302317 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.540905 GB ] [ VIRT MEM : 11.752190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62.892453 s ] [ CPU TIME: 2420.592648 s ] <<<<< .. * Energy of state 1 -225.0985992687714 * S^2 of state 1 0.3133469155709955E-01 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.541023 GB ] [ VIRT MEM : 11.752373 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.581996 s ] [ CPU TIME: 2591.691233 s ] <<<<< .. * Number of generators 80 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 45 * Number of unique alpha determinants 45 .. >>>>> [ RES MEM : 1.541023 GB ] [ VIRT MEM : 11.752373 GB ] <<<<< .. .. >>>>> [ WALL TIME: 69.583168 s ] [ CPU TIME: 2591.797871 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.0985992687714 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.146804900636359 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3947929517262963 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.09859927 # PT2 -0.46278601 0.00000000 # rPT2 -0.40354381 0.00000000 # # E+PT2 -225.56138528 0.00000000 # E+rPT2 -225.50214308 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 3.133469155709955E-002 E = -225.098599268771 Variance = 1.67132740458443 +/- 0.000000000000000E+000 PT norm = 0.383151276438379 +/- 0.000000000000000E+000 PT2 = -0.462786014926649 +/- 0.000000000000000E+000 rPT2 = -0.403543806509591 +/- 0.000000000000000E+000 E+PT2 = -225.561385283698 +/- 0.000000000000000E+000 E+rPT2 = -225.502143075281 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.200656477881 Vee = 239.496380809386 Vecp = 0.000000000000000E+000 T = 225.101326828511 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4424 -225.55501565 -0.4790 -225.54503283 -0.5337 -225.53434936 -0.5915 -225.52664831 -0.6460 -225.53498862 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.550030 GB ] [ VIRT MEM : 11.757072 GB ] <<<<< .. .. >>>>> [ WALL TIME: 74.834262 s ] [ CPU TIME: 2783.502278 s ] <<<<< .. * Energy of state 1 -225.1458873135378 * S^2 of state 1 0.3525245738186356E-01 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.550087 GB ] [ VIRT MEM : 11.757072 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80.786339 s ] [ CPU TIME: 2932.072548 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 74 * Number of unique alpha determinants 73 .. >>>>> [ RES MEM : 1.550087 GB ] [ VIRT MEM : 11.757072 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80.787598 s ] [ CPU TIME: 2932.179124 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.1458873135378 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.119390637620483 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4616257587289442 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.14588731 # PT2 -0.40539680 0.00000000 # rPT2 -0.36215847 0.00000000 # # E+PT2 -225.55128411 0.00000000 # E+rPT2 -225.50804578 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 3.525245738186356E-002 E = -225.145887313538 Variance = 1.54262526377735 +/- 0.000000000000000E+000 PT norm = 0.345529503256210 +/- 0.000000000000000E+000 PT2 = -0.405396796497185 +/- 0.000000000000000E+000 rPT2 = -0.362158466287468 +/- 0.000000000000000E+000 E+PT2 = -225.551284110035 +/- 0.000000000000000E+000 E+rPT2 = -225.508045779825 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.200039507794 Vee = 239.426644930437 Vecp = 0.000000000000000E+000 T = 225.123157692607 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4035 -225.55969968 -0.4424 -225.55761065 -0.4790 -225.55136627 -0.5337 -225.54226691 -0.5915 -225.53439424 -0.6460 -225.53871267 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.562260 GB ] [ VIRT MEM : 11.761173 GB ] <<<<< .. .. >>>>> [ WALL TIME: 84.240847 s ] [ CPU TIME: 3142.224693 s ] <<<<< .. * Energy of state 1 -225.1963188278234 * S^2 of state 1 0.2675136688185033E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.562370 GB ] [ VIRT MEM : 11.761173 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.061571 s ] [ CPU TIME: 3307.415241 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 134 * Number of unique alpha determinants 134 .. >>>>> [ RES MEM : 1.562370 GB ] [ VIRT MEM : 11.761173 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.062440 s ] [ CPU TIME: 3307.501900 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.1963188278234 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 9.871150803429556E-002 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5294087293631153 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.19631883 # PT2 -0.35253161 0.00000000 # rPT2 -0.32085912 0.00000000 # # E+PT2 -225.54885044 0.00000000 # E+rPT2 -225.51717795 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 2.675136688185033E-002 E = -225.196318827823 Variance = 1.39839403863644 +/- 0.000000000000000E+000 PT norm = 0.314183876152637 +/- 0.000000000000000E+000 PT2 = -0.352531610768813 +/- 0.000000000000000E+000 rPT2 = -0.320859122882519 +/- 0.000000000000000E+000 E+PT2 = -225.548850438592 +/- 0.000000000000000E+000 E+rPT2 = -225.517177950706 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.191377032237 Vee = 239.351295615826 Vecp = 0.000000000000000E+000 T = 225.139413017375 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3622 -225.58812679 -0.4035 -225.57497523 -0.4424 -225.56858948 -0.4790 -225.56184305 -0.5337 -225.55272941 -0.5915 -225.54433077 -0.6460 -225.54545930 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.576454 GB ] [ VIRT MEM : 11.770512 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97.083221 s ] [ CPU TIME: 3605.618681 s ] <<<<< .. * Energy of state 1 -225.2458781814743 * S^2 of state 1 0.2321296290653666E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.576485 GB ] [ VIRT MEM : 11.770512 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.982128 s ] [ CPU TIME: 3776.640588 s ] <<<<< .. * Number of generators 640 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 231 * Number of unique alpha determinants 231 .. >>>>> [ RES MEM : 1.576488 GB ] [ VIRT MEM : 11.770512 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.983623 s ] [ CPU TIME: 3776.776773 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.2458781814743 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 8.024283644114626E-002 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5945608724291391 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.24587818 # PT2 -0.30240335 0.00000000 # rPT2 -0.27994016 0.00000000 # # E+PT2 -225.54828153 0.00000000 # E+rPT2 -225.52581834 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 2.321296290653666E-002 E = -225.245878181474 Variance = 1.26040218031452 +/- 0.000000000000000E+000 PT norm = 0.283271665439991 +/- 0.000000000000000E+000 PT2 = -0.302403353405770 +/- 0.000000000000000E+000 rPT2 = -0.279940160864233 +/- 0.000000000000000E+000 E+PT2 = -225.548281534880 +/- 0.000000000000000E+000 E+rPT2 = -225.525818342339 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.193964045369 Vee = 239.278613922937 Vecp = 0.000000000000000E+000 T = 225.165122369745 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3209 -225.58493012 -0.3622 -225.58640180 -0.4035 -225.57973342 -0.4424 -225.57451600 -0.4790 -225.56879700 -0.5337 -225.56081247 -0.5915 -225.55284892 =========== =================== * Number of unique alpha determinants 400 * Number of unique beta determinants 400 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.584751 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.227119 s ] [ CPU TIME: 4120.395575 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.584831 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.240025 s ] [ CPU TIME: 4122.038872 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.584831 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.295814 s ] [ CPU TIME: 4129.124548 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.584831 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.352903 s ] [ CPU TIME: 4136.374904 s ] <<<<< .. .. >>>>> [ RES MEM : 1.584831 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.353252 s ] [ CPU TIME: 4136.420036 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) 0.4036042839288712E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.2458781815 0.023213 0.148E-01 1 -225.2946284581 0.019934 0.146E-03 2 -225.2950326803 0.019577 0.234E-05 3 -225.2950395854 0.019499 0.401E-07 4 -225.2950397007 0.019493 0.988E-09 5 -225.2950397035 0.019493 0.244E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.586277 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.364984 s ] [ CPU TIME: 4137.920603 s ] <<<<< .. .. >>>>> [ RES MEM : 1.586277 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 115.365250 s ] [ CPU TIME: 4137.955481 s ] <<<<< .. * Energy of state 1 -225.2950397034904 * S^2 of state 1 0.1949312565734641E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.586498 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.721245 s ] [ CPU TIME: 4309.156840 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 53 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.586502 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.730344 s ] [ CPU TIME: 4309.309310 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.2950397034904 .. >>>>> [ RES MEM : 1.586643 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.732827 s ] [ CPU TIME: 4309.629884 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 53 .. >>>>> [ RES MEM : 1.586643 GB ] [ VIRT MEM : 11.786148 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.739603 s ] [ CPU TIME: 4310.491276 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) 0.3234632164239883E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.550143 0.121E-03 1.117696 0.190E-02 0.064198 0.523E-04 1.1498 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.418580162682076E-002 ------- .. >>>>> [ RES MEM : 1.608837 GB ] [ VIRT MEM : 11.799606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.207499 s ] [ CPU TIME: 4493.401777 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 53 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.608837 GB ] [ VIRT MEM : 11.799606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124.214732 s ] [ CPU TIME: 4493.900867 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6570572704078744 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.29503970 # PT2 -0.25532555 0.00020921 # rPT2 -0.23992572 0.00019659 # # E+PT2 -225.55036525 0.00020921 # E+rPT2 -225.53496543 0.00019659 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 1.949312565734641E-002 E = -225.295039703490 Variance = 1.12129356039788 +/- 1.724337831723365E-003 PT norm = 0.253349169382536 +/- 6.623163853732491E-005 PT2 = -0.255325546334810 +/- 2.092118550715420E-004 rPT2 = -0.239925721565251 +/- 1.965933531078124E-004 E+PT2 = -225.550365249825 +/- 2.092118550715420E-004 E+rPT2 = -225.534965425056 +/- 1.965933531078124E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.187878046699 Vee = 239.197089794072 Vecp = 0.000000000000000E+000 T = 225.191398977925 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2799 -225.58981114 -0.3209 -225.58756942 -0.3622 -225.58745200 -0.4035 -225.58306026 -0.4424 -225.57888161 -0.4790 -225.57413777 -0.5337 -225.56734604 =========== =================== * Number of unique alpha determinants 665 * Number of unique beta determinants 666 .. >>>>> [ RES MEM : 1.609478 GB ] [ VIRT MEM : 11.799606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 129.975428 s ] [ CPU TIME: 4637.275120 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) 0.7225167006254196E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.2950397035 0.019493 0.141E-01 1 -225.3429013165 0.014183 0.185E-03 2 -225.3434229364 0.013985 0.467E-05 3 -225.3434362052 0.013958 0.129E-06 4 -225.3434365902 0.013960 0.452E-08 5 -225.3434366041 0.013960 0.135E-09 6 -225.3434366045 0.013961 0.386E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.601059 GB ] [ VIRT MEM : 11.795948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 129.995404 s ] [ CPU TIME: 4639.831003 s ] <<<<< .. .. >>>>> [ RES MEM : 1.601059 GB ] [ VIRT MEM : 11.795948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 129.995731 s ] [ CPU TIME: 4639.874647 s ] <<<<< .. * Energy of state 1 -225.3434366045212 * S^2 of state 1 0.1396060265294885E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.601212 GB ] [ VIRT MEM : 11.795948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.415925 s ] [ CPU TIME: 4811.309841 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 65 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.601212 GB ] [ VIRT MEM : 11.795948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.422926 s ] [ CPU TIME: 4811.515527 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.3434366045212 .. >>>>> [ RES MEM : 1.601276 GB ] [ VIRT MEM : 11.795948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.425646 s ] [ CPU TIME: 4811.866177 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 65 .. >>>>> [ RES MEM : 1.601276 GB ] [ VIRT MEM : 11.795948 GB ] <<<<< .. .. >>>>> [ WALL TIME: 138.431097 s ] [ CPU TIME: 4812.563264 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) 0.5690031200647354E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.555239 0.105E-02 0.989888 0.109E-01 0.050008 0.811E-04 1.9440 33 -225.555244 0.905E-04 0.991468 0.668E-03 0.049972 0.155E-04 3.0548 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.996707207168883E-002 ------- .. >>>>> [ RES MEM : 1.652443 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.812456 s ] [ CPU TIME: 5240.950454 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 65 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.652443 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 141.817700 s ] [ CPU TIME: 5241.428599 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7158247602513381 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.34343660 # PT2 -0.21178110 0.00006385 # rPT2 -0.20170261 0.00006082 # # E+PT2 -225.55521771 0.00006385 # E+rPT2 -225.54513922 0.00006082 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 1.396060265294885E-002 E = -225.343436604521 Variance = 0.991293084710538 +/- 4.645999421573060E-004 PT norm = 0.223533156537657 +/- 2.266232574683999E-005 PT2 = -0.211781102826311 +/- 6.385407434022075E-005 rPT2 = -0.201702613786208 +/- 6.081531129755369E-005 E+PT2 = -225.555217707348 +/- 6.385407434022075E-005 E+rPT2 = -225.545139218307 +/- 6.081531129755369E-005 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.180924778082 Vee = 239.120502841325 Vecp = 0.000000000000000E+000 T = 225.212635761024 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2399 -225.59882613 -0.2799 -225.59467066 -0.3209 -225.59172095 -0.3622 -225.59048436 -0.4035 -225.58689048 -0.4424 -225.58327853 -0.4790 -225.57919158 =========== =================== * Number of unique alpha determinants 1173 * Number of unique beta determinants 1175 .. >>>>> [ RES MEM : 1.654476 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 146.059466 s ] [ CPU TIME: 5387.146453 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) 0.1348268985748291E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.3434366045 0.013961 0.118E-01 1 -225.3860730114 0.010780 0.176E-03 2 -225.3866303399 0.010552 0.604E-05 3 -225.3866491278 0.010490 0.233E-06 4 -225.3866498727 0.010477 0.953E-08 5 -225.3866499038 0.010476 0.479E-09 6 -225.3866499053 0.010476 0.231E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.658401 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 146.092289 s ] [ CPU TIME: 5391.348198 s ] <<<<< .. .. >>>>> [ RES MEM : 1.658401 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 146.092589 s ] [ CPU TIME: 5391.386660 s ] <<<<< .. * Energy of state 1 -225.3866499052946 * S^2 of state 1 0.1047640513935706E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.658813 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 152.608313 s ] [ CPU TIME: 5539.384814 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 74 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.658829 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 152.614992 s ] [ CPU TIME: 5540.236318 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -225.3866499052946 .. >>>>> [ RES MEM : 1.659119 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 152.618249 s ] [ CPU TIME: 5540.655529 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 74 .. >>>>> [ RES MEM : 1.659119 GB ] [ VIRT MEM : 11.855553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 152.622957 s ] [ CPU TIME: 5541.255852 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) 0.1060078456997871 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.562319 0.836E-03 0.881942 0.260E-02 0.038627 0.206E-03 3.4235 41 -225.561477 0.117E-03 0.875990 0.949E-03 0.038504 0.160E-04 4.5184 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.851403288857159E-002 ------- .. >>>>> [ RES MEM : 1.757763 GB ] [ VIRT MEM : 11.953419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 157.563195 s ] [ CPU TIME: 6162.866175 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 74 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.757763 GB ] [ VIRT MEM : 11.953419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 157.567577 s ] [ CPU TIME: 6163.072613 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7660018578884354 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.38664991 # PT2 -0.17489508 0.00011338 # rPT2 -0.16840897 0.00010918 # # E+PT2 -225.56154498 0.00011338 # E+rPT2 -225.55505887 0.00010918 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 1.047640513935706E-002 E = -225.386649905295 Variance = 0.876487188572341 +/- 9.668408368224255E-004 PT norm = 0.196249924556856 +/- 3.648713051091040E-005 PT2 = -0.174895077242008 +/- 1.133837679261866E-004 rPT2 = -0.168408968683405 +/- 1.091788501025987E-004 E+PT2 = -225.561544982537 +/- 1.133837679261866E-004 E+rPT2 = -225.555058873978 +/- 1.091788501025987E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.163398813083 Vee = 239.045651502177 Vecp = 0.000000000000000E+000 T = 225.226747834399 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2017 -225.60523539 -0.2399 -225.60211306 -0.2799 -225.59853477 -0.3209 -225.59557264 -0.3622 -225.59384962 -0.4035 -225.59067146 -0.4424 -225.58743888 =========== =================== * Number of unique alpha determinants 2168 * Number of unique beta determinants 2168 .. >>>>> [ RES MEM : 1.763607 GB ] [ VIRT MEM : 11.953419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 161.411651 s ] [ CPU TIME: 6290.501600 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) 0.2586651220917702E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.3866499053 0.010476 0.961E-02 1 -225.4226648170 0.008380 0.142E-03 2 -225.4231135965 0.008439 0.561E-05 3 -225.4231302034 0.008455 0.283E-06 4 -225.4231310751 0.008449 0.144E-07 5 -225.4231311186 0.008449 0.949E-09 6 -225.4231311213 0.008449 0.579E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.771072 GB ] [ VIRT MEM : 11.963207 GB ] <<<<< .. .. >>>>> [ WALL TIME: 161.473810 s ] [ CPU TIME: 6298.458625 s ] <<<<< .. .. >>>>> [ RES MEM : 1.768620 GB ] [ VIRT MEM : 11.958313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 161.474476 s ] [ CPU TIME: 6298.550248 s ] <<<<< .. * Energy of state 1 -225.4231311212826 * S^2 of state 1 0.8449285600409395E-02 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.768990 GB ] [ VIRT MEM : 11.958313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170.303996 s ] [ CPU TIME: 6471.428005 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 82 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.769665 GB ] [ VIRT MEM : 11.958313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170.314584 s ] [ CPU TIME: 6472.115087 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -225.4231311212826 .. >>>>> [ RES MEM : 1.768612 GB ] [ VIRT MEM : 11.954407 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170.320343 s ] [ CPU TIME: 6472.856207 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 82 .. >>>>> [ RES MEM : 1.768612 GB ] [ VIRT MEM : 11.954407 GB ] <<<<< .. .. >>>>> [ WALL TIME: 170.324197 s ] [ CPU TIME: 6473.348988 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10499 * Number of fragmented tasks 259 * Number of threads for PT2 128 * Memory (Gb) 0.2042889326810837 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.567515 0.109E-02 0.777357 0.114E-01 0.029454 0.126E-03 3.2265 22 -225.567478 0.145E-03 0.773078 0.112E-02 0.029548 0.269E-04 4.2291 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.953656219119441E-002 ------- .. >>>>> [ RES MEM : 2.023777 GB ] [ VIRT MEM : 12.199997 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175.086458 s ] [ CPU TIME: 7063.316317 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 82 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.023777 GB ] [ VIRT MEM : 12.199997 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175.090826 s ] [ CPU TIME: 7063.490487 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8074519225624507 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.42313112 # PT2 -0.14430287 0.00014461 # rPT2 -0.14016294 0.00014046 # # E+PT2 -225.56743399 0.00014461 # E+rPT2 -225.56329406 0.00014046 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 8.449285600409395E-003 E = -225.423131121283 Variance = 0.772950442638586 +/- 1.102201473410988E-003 PT norm = 0.171862044067893 +/- 7.014272476165312E-005 PT2 = -0.144302867598064 +/- 1.446124627298740E-004 rPT2 = -0.140162936312762 +/- 1.404636494133738E-004 E+PT2 = -225.567433988881 +/- 1.446124627298740E-004 E+rPT2 = -225.563294057595 +/- 1.404636494133738E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.176237396297 Vee = 238.995092782804 Vecp = 0.000000000000000E+000 T = 225.253663920998 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1684 -225.60415882 -0.2017 -225.60469086 -0.2399 -225.60305743 -0.2799 -225.60045161 -0.3209 -225.59795202 -0.3622 -225.59624594 -0.4035 -225.59349323 =========== =================== * Number of unique alpha determinants 4105 * Number of unique beta determinants 4104 .. >>>>> [ RES MEM : 2.026623 GB ] [ VIRT MEM : 12.199997 GB ] <<<<< .. .. >>>>> [ WALL TIME: 181.197252 s ] [ CPU TIME: 7217.368122 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) 0.5037695914506912E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.4231311213 0.008449 0.728E-02 1 -225.4522952670 0.006402 0.160E-03 2 -225.4527260136 0.006348 0.754E-05 3 -225.4527491348 0.006355 0.412E-06 4 -225.4527505088 0.006344 0.249E-07 5 -225.4527505886 0.006343 0.174E-08 6 -225.4527505941 0.006343 0.128E-09 7 -225.4527505945 0.006343 0.850E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.041061 GB ] [ VIRT MEM : 12.225407 GB ] <<<<< .. .. >>>>> [ WALL TIME: 181.335114 s ] [ CPU TIME: 7235.010233 s ] <<<<< .. .. >>>>> [ RES MEM : 2.032799 GB ] [ VIRT MEM : 12.210255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 181.336581 s ] [ CPU TIME: 7235.199737 s ] <<<<< .. * Energy of state 1 -225.4527505944698 * S^2 of state 1 0.6343366039772209E-02 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.022648 GB ] [ VIRT MEM : 12.203907 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189.835611 s ] [ CPU TIME: 7399.079739 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 89 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.021702 GB ] [ VIRT MEM : 12.199997 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189.845238 s ] [ CPU TIME: 7400.313598 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -225.4527505944698 .. >>>>> [ RES MEM : 2.025967 GB ] [ VIRT MEM : 12.205784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189.852285 s ] [ CPU TIME: 7401.215938 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 89 .. >>>>> [ RES MEM : 2.025967 GB ] [ VIRT MEM : 12.205784 GB ] <<<<< .. .. >>>>> [ WALL TIME: 189.855509 s ] [ CPU TIME: 7401.628970 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21044 * Number of fragmented tasks 282 * Number of threads for PT2 128 * Memory (Gb) 0.4007845208048820 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.572694 0.482E-03 0.684653 0.287E-02 0.022911 0.108E-03 4.2244 18 -225.573112 0.266E-03 0.685324 0.238E-02 0.023020 0.357E-04 5.4682 27 -225.573216 0.243E-03 0.685133 0.200E-02 0.023055 0.345E-04 6.7205 33 -225.573274 0.214E-03 0.685600 0.175E-02 0.023064 0.298E-04 7.7740 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.304443504415425E-002 ------- .. >>>>> [ RES MEM : 2.381908 GB ] [ VIRT MEM : 12.539562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 198.345149 s ] [ CPU TIME: 8449.119789 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 89 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.381908 GB ] [ VIRT MEM : 12.539562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 198.348192 s ] [ CPU TIME: 8449.131261 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8398805351794056 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.45275059 # PT2 -0.12041579 0.00020427 # rPT2 -0.11770338 0.00019966 # # E+PT2 -225.57316638 0.00020427 # E+rPT2 -225.57045397 0.00019966 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 6.343366039772209E-003 E = -225.452750594470 Variance = 0.684983925410530 +/- 1.668178512236731E-003 PT norm = 0.151803936194534 +/- 9.342133859498198E-005 PT2 = -0.120415788131211 +/- 2.042650147538346E-004 rPT2 = -0.117703380231000 +/- 1.996638735882656E-004 E+PT2 = -225.573166382601 +/- 2.042650147538346E-004 E+rPT2 = -225.570453974701 +/- 1.996638735882656E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.173614605564 Vee = 238.940456494954 Vecp = 0.000000000000000E+000 T = 225.276057944927 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1402 -225.60797682 -0.1684 -225.60600483 -0.2017 -225.60559006 -0.2399 -225.60420513 -0.2799 -225.60206130 -0.3209 -225.59988371 -0.3622 -225.59825788 =========== =================== * Number of unique alpha determinants 7445 * Number of unique beta determinants 7444 .. >>>>> [ RES MEM : 2.385590 GB ] [ VIRT MEM : 12.539562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 202.995583 s ] [ CPU TIME: 8607.104680 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) 0.9659492224454880E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.4527505945 0.006343 0.535E-02 1 -225.4755675191 0.004973 0.192E-03 2 -225.4759533882 0.004930 0.162E-04 3 -225.4759867872 0.004945 0.991E-06 4 -225.4759897767 0.004939 0.822E-07 5 -225.4759900179 0.004940 0.626E-08 6 -225.4759900368 0.004940 0.488E-09 7 -225.4759900383 0.004941 0.393E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.414097 GB ] [ VIRT MEM : 12.589867 GB ] <<<<< .. .. >>>>> [ WALL TIME: 203.340107 s ] [ CPU TIME: 8651.208562 s ] <<<<< .. .. >>>>> [ RES MEM : 2.397652 GB ] [ VIRT MEM : 12.559586 GB ] <<<<< .. .. >>>>> [ WALL TIME: 203.342652 s ] [ CPU TIME: 8651.538112 s ] <<<<< .. * Energy of state 1 -225.4759900383084 * S^2 of state 1 0.4940671638701137E-02 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.399128 GB ] [ VIRT MEM : 12.559586 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211.942546 s ] [ CPU TIME: 8825.993065 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 95 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.379734 GB ] [ VIRT MEM : 12.539562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211.971918 s ] [ CPU TIME: 8829.371469 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -225.4759900383084 .. >>>>> [ RES MEM : 2.380486 GB ] [ VIRT MEM : 12.539562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211.982381 s ] [ CPU TIME: 8830.710408 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 95 .. >>>>> [ RES MEM : 2.380486 GB ] [ VIRT MEM : 12.539562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 211.985191 s ] [ CPU TIME: 8831.071436 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 46084 * Number of fragmented tasks 4245 * Number of threads for PT2 128 * Memory (Gb) 0.7937754586338996 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.577360 0.287E-03 0.607144 0.189E-02 0.018261 0.131E-03 4.4208 8 -225.578181 0.400E-03 0.611252 0.249E-02 0.018417 0.791E-04 5.4958 12 -225.578269 0.303E-03 0.611717 0.195E-02 0.018433 0.557E-04 6.5778 18 -225.578286 0.280E-03 0.611655 0.184E-02 0.018439 0.508E-04 7.8310 23 -225.578209 0.252E-03 0.611753 0.178E-02 0.018411 0.422E-04 8.9164 28 -225.578264 0.238E-03 0.612146 0.163E-02 0.018420 0.390E-04 10.0887 32 -225.578171 0.205E-03 0.611322 0.147E-02 0.018412 0.319E-04 11.1007 39 -225.578180 0.180E-03 0.611330 0.132E-02 0.018413 0.279E-04 12.1615 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.840986109787087E-002 ------- .. >>>>> [ RES MEM : 2.796364 GB ] [ VIRT MEM : 12.940586 GB ] <<<<< .. .. >>>>> [ WALL TIME: 224.788269 s ] [ CPU TIME: 10452.600048 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 95 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.796364 GB ] [ VIRT MEM : 12.940586 GB ] <<<<< .. .. >>>>> [ WALL TIME: 224.791771 s ] [ CPU TIME: 10452.691003 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8646109966100607 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.47599004 # PT2 -0.10216326 0.00018151 # rPT2 -0.10031645 0.00017823 # # E+PT2 -225.57815330 0.00018151 # E+rPT2 -225.57630649 0.00017823 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 4.940671638701137E-003 E = -225.475990038308 Variance = 0.611100612839473 +/- 1.307948018767094E-003 PT norm = 0.135682943282753 +/- 1.018915980102295E-004 PT2 = -0.102163263939238 +/- 1.815133624375766E-004 rPT2 = -0.100316451992230 +/- 1.782321336145555E-004 E+PT2 = -225.578153302248 +/- 1.815133624375766E-004 E+rPT2 = -225.576306490301 +/- 1.782321336145555E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.140066313369 Vee = 238.875945370318 Vecp = 0.000000000000000E+000 T = 225.283781333530 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1177 -225.61007344 -0.1402 -225.60896390 -0.1684 -225.60730578 -0.2017 -225.60657747 -0.2399 -225.60529039 -0.2799 -225.60342113 -0.3209 -225.60147755 =========== =================== * Number of unique alpha determinants 13271 * Number of unique beta determinants 13271 .. >>>>> [ RES MEM : 2.801819 GB ] [ VIRT MEM : 12.940586 GB ] <<<<< .. .. >>>>> [ WALL TIME: 230.723620 s ] [ CPU TIME: 10611.363200 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) 0.1845482587814331 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.4759900383 0.004941 0.394E-02 1 -225.4942784335 0.004307 0.227E-03 2 -225.4945978782 0.004314 0.197E-04 3 -225.4946375452 0.004343 0.119E-05 4 -225.4946413333 0.004345 0.109E-06 5 -225.4946416703 0.004345 0.934E-08 6 -225.4946417002 0.004346 0.898E-09 7 -225.4946417031 0.004346 0.933E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.875755 GB ] [ VIRT MEM : 13.039719 GB ] <<<<< .. .. >>>>> [ WALL TIME: 231.596696 s ] [ CPU TIME: 10722.677126 s ] <<<<< .. .. >>>>> [ RES MEM : 2.842838 GB ] [ VIRT MEM : 12.980141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 231.601587 s ] [ CPU TIME: 10723.307545 s ] <<<<< .. * Energy of state 1 -225.4946417031312 * S^2 of state 1 0.4346186251800609E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.806931 GB ] [ VIRT MEM : 12.940586 GB ] <<<<< .. .. >>>>> [ WALL TIME: 241.044634 s ] [ CPU TIME: 10901.274158 s ] <<<<< .. * Number of generators 81919 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.806931 GB ] [ VIRT MEM : 12.940586 GB ] <<<<< .. .. >>>>> [ WALL TIME: 241.076279 s ] [ CPU TIME: 10905.008066 s ] <<<<< .. * Number of selectors 81919 * pt2_n_tasks_max 9 * PT2 Energy denominator -225.4946417031312 .. >>>>> [ RES MEM : 2.817177 GB ] [ VIRT MEM : 12.950375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 241.107420 s ] [ CPU TIME: 10908.994141 s ] <<<<< .. * Number of generators 81919 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.817177 GB ] [ VIRT MEM : 12.950375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 241.109672 s ] [ CPU TIME: 10909.279234 s ] <<<<< .. * Number of selectors 81919 * pt2_n_tasks_max 9 * Number of tasks 93525 * Number of fragmented tasks 4840 * Number of threads for PT2 128 * Memory (Gb) 1.579757091142237 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.583846 0.218E-02 0.560241 0.157E-01 0.015213 0.318E-03 8.7915 4 -225.583339 0.150E-02 0.555882 0.110E-01 0.015156 0.217E-03 10.3530 5 -225.584430 0.156E-02 0.565045 0.120E-01 0.015282 0.210E-03 11.9095 6 -225.584066 0.131E-02 0.561371 0.103E-01 0.015253 0.175E-03 13.2271 7 -225.584008 0.115E-02 0.560651 0.885E-02 0.015252 0.160E-03 14.2965 8 -225.583640 0.105E-02 0.557835 0.803E-02 0.015202 0.143E-03 15.5384 10 -225.583472 0.790E-03 0.556197 0.608E-02 0.015185 0.109E-03 16.8465 12 -225.583323 0.648E-03 0.554497 0.480E-02 0.015176 0.970E-04 17.9737 14 -225.583327 0.542E-03 0.554508 0.419E-02 0.015181 0.815E-04 19.4287 17 -225.583092 0.478E-03 0.552828 0.361E-02 0.015145 0.720E-04 20.4502 19 -225.582834 0.474E-03 0.550256 0.357E-02 0.015124 0.706E-04 21.9801 22 -225.582903 0.430E-03 0.551050 0.313E-02 0.015128 0.652E-04 23.5979 24 -225.582946 0.394E-03 0.551309 0.288E-02 0.015136 0.590E-04 24.5992 27 -225.582962 0.410E-03 0.551543 0.298E-02 0.015137 0.607E-04 25.9765 29 -225.582822 0.417E-03 0.550698 0.308E-02 0.015114 0.607E-04 27.3769 31 -225.582747 0.389E-03 0.550118 0.288E-02 0.015104 0.566E-04 28.4309 33 -225.582787 0.356E-03 0.550418 0.270E-02 0.015109 0.506E-04 29.4975 35 -225.582661 0.348E-03 0.549407 0.267E-02 0.015092 0.488E-04 30.6274 39 -225.582638 0.331E-03 0.549413 0.256E-02 0.015085 0.459E-04 31.7655 42 -225.582695 0.315E-03 0.549964 0.251E-02 0.015089 0.416E-04 33.1317 45 -225.582701 0.294E-03 0.549768 0.231E-02 0.015095 0.397E-04 34.3982 48 -225.582698 0.273E-03 0.549918 0.213E-02 0.015091 0.372E-04 35.4214 51 -225.582672 0.259E-03 0.549837 0.205E-02 0.015086 0.351E-04 36.5945 55 -225.582588 0.235E-03 0.549278 0.185E-02 0.015072 0.318E-04 37.7209 61 -225.582626 0.226E-03 0.549704 0.179E-02 0.015075 0.301E-04 38.9062 67 -225.582809 0.219E-03 0.550863 0.172E-02 0.015104 0.294E-04 40.2401 71 -225.582758 0.209E-03 0.550380 0.164E-02 0.015098 0.281E-04 41.2801 76 -225.582721 0.208E-03 0.550080 0.163E-02 0.015094 0.280E-04 42.6165 80 -225.582673 0.205E-03 0.549707 0.159E-02 0.015087 0.280E-04 44.0114 85 -225.582703 0.197E-03 0.549799 0.154E-02 0.015094 0.268E-04 45.0330 90 -225.582647 0.188E-03 0.549263 0.147E-02 0.015089 0.256E-04 46.0514 93 -225.582667 0.185E-03 0.549348 0.144E-02 0.015092 0.251E-04 47.0573 97 -225.582720 0.181E-03 0.549761 0.141E-02 0.015099 0.248E-04 48.1378 104 -225.582641 0.177E-03 0.549142 0.138E-02 0.015089 0.241E-04 49.5387 111 -225.582682 0.172E-03 0.549534 0.134E-02 0.015093 0.234E-04 50.8976 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.509107608155749E-002 ------- .. >>>>> [ RES MEM : 3.972454 GB ] [ VIRT MEM : 14.173016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293.029063 s ] [ CPU TIME: 17521.013641 s ] <<<<< .. * Number of generators 81919 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.972454 GB ] [ VIRT MEM : 14.173016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 293.031998 s ] [ CPU TIME: 17521.141799 s ] <<<<< .. * Number of selectors 81919 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8837579913741067 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.49464170 # PT2 -0.08802539 0.00017073 # rPT2 -0.08671674 0.00016820 # # E+PT2 -225.58266709 0.00017073 # E+rPT2 -225.58135844 0.00016820 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 4.346186251800609E-003 E = -225.494641703131 Variance = 0.549401643725313 +/- 1.331811607680170E-003 PT norm = 0.122845740998854 +/- 9.421540179230862E-005 PT2 = -8.802538848305473E-002 +/- 1.707349084254679E-004 rPT2 = -8.671673956867919E-002 +/- 1.681966401325650E-004 E+PT2 = -225.582667091614 +/- 1.707349084254679E-004 E+rPT2 = -225.581358442700 +/- 1.681966401325650E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.142442803627 Vee = 238.836300897651 Vecp = 0.000000000000000E+000 T = 225.307150631632 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1003 -225.61357154 -0.1177 -225.61171539 -0.1402 -225.61029517 -0.1684 -225.60864839 -0.2017 -225.60770577 -0.2399 -225.60642931 -0.2799 -225.60471379 =========== =================== * Number of unique alpha determinants 23187 * Number of unique beta determinants 23187 .. >>>>> [ RES MEM : 3.989388 GB ] [ VIRT MEM : 14.173016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 316.137524 s ] [ CPU TIME: 17737.174259 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) 0.3513427823781967 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.4946417031 0.004346 0.307E-02 1 -225.5099029309 0.003914 0.202E-03 2 -225.5101771993 0.003932 0.145E-04 3 -225.5102092806 0.003966 0.119E-05 4 -225.5102130471 0.003977 0.124E-06 5 -225.5102134451 0.003982 0.134E-07 6 -225.5102134902 0.003985 0.151E-08 7 -225.5102134952 0.003986 0.164E-09 8 -225.5102134958 0.003986 0.172E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.142757 GB ] [ VIRT MEM : 14.369804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 471.233926 s ] [ CPU TIME: 18176.042785 s ] <<<<< .. .. >>>>> [ RES MEM : 4.069492 GB ] [ VIRT MEM : 14.251633 GB ] <<<<< .. .. >>>>> [ WALL TIME: 471.244430 s ] [ CPU TIME: 18177.387230 s ] <<<<< .. * Energy of state 1 -225.5102134957578 * S^2 of state 1 0.3986380809797517E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.983425 GB ] [ VIRT MEM : 14.173016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 478.539744 s ] [ CPU TIME: 18357.220606 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.986359 GB ] [ VIRT MEM : 14.173016 GB ] <<<<< .. .. >>>>> [ WALL TIME: 478.630553 s ] [ CPU TIME: 18368.365657 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * PT2 Energy denominator -225.5102134957578 .. >>>>> [ RES MEM : 4.009041 GB ] [ VIRT MEM : 14.193531 GB ] <<<<< .. .. >>>>> [ WALL TIME: 478.690830 s ] [ CPU TIME: 18376.080353 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.009041 GB ] [ VIRT MEM : 14.193531 GB ] <<<<< .. .. >>>>> [ WALL TIME: 478.693452 s ] [ CPU TIME: 18376.416594 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * Number of tasks 184325 * Number of fragmented tasks 5433 * Number of threads for PT2 128 * Memory (Gb) 3.151720161736011 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.584848 0.808E-03 0.482007 0.590E-02 0.012311 0.124E-03 29.4350 4 -225.585081 0.558E-03 0.481180 0.320E-02 0.012390 0.115E-03 34.1632 5 -225.585201 0.447E-03 0.484238 0.438E-02 0.012364 0.836E-04 38.1872 6 -225.584922 0.449E-03 0.482153 0.369E-02 0.012327 0.784E-04 41.7900 7 -225.584984 0.364E-03 0.481307 0.311E-02 0.012363 0.737E-04 44.5773 8 -225.585175 0.360E-03 0.482193 0.295E-02 0.012401 0.720E-04 48.1978 9 -225.585408 0.387E-03 0.482986 0.267E-02 0.012455 0.836E-04 51.0698 11 -225.585966 0.508E-03 0.486563 0.302E-02 0.012546 0.100E-03 53.1450 12 -225.585966 0.482E-03 0.487294 0.286E-02 0.012530 0.926E-04 55.2583 13 -225.586267 0.528E-03 0.490502 0.379E-02 0.012554 0.893E-04 56.7060 14 -225.586470 0.531E-03 0.492435 0.399E-02 0.012572 0.849E-04 59.2386 15 -225.586257 0.546E-03 0.490781 0.412E-02 0.012544 0.848E-04 60.8083 17 -225.586260 0.518E-03 0.490622 0.377E-02 0.012548 0.827E-04 62.0196 18 -225.586052 0.523E-03 0.489376 0.380E-02 0.012512 0.820E-04 63.7991 19 -225.586281 0.550E-03 0.490588 0.376E-02 0.012554 0.902E-04 65.9496 20 -225.586196 0.528E-03 0.490308 0.357E-02 0.012535 0.876E-04 67.9706 22 -225.585999 0.506E-03 0.489305 0.342E-02 0.012496 0.849E-04 69.5801 24 -225.586060 0.521E-03 0.489481 0.358E-02 0.012510 0.850E-04 72.1353 26 -225.586005 0.482E-03 0.489344 0.331E-02 0.012498 0.787E-04 73.9628 27 -225.586010 0.463E-03 0.489600 0.320E-02 0.012494 0.758E-04 75.8904 28 -225.585923 0.458E-03 0.488690 0.317E-02 0.012486 0.744E-04 77.9400 29 -225.585922 0.440E-03 0.488841 0.307E-02 0.012483 0.707E-04 79.4528 30 -225.585934 0.419E-03 0.488770 0.291E-02 0.012487 0.672E-04 81.0729 31 -225.585913 0.402E-03 0.488608 0.279E-02 0.012484 0.642E-04 83.2303 33 -225.585766 0.392E-03 0.487465 0.279E-02 0.012463 0.613E-04 84.6727 34 -225.585743 0.381E-03 0.487273 0.271E-02 0.012460 0.595E-04 86.2119 35 -225.585728 0.368E-03 0.487072 0.267E-02 0.012460 0.562E-04 87.5165 37 -225.585767 0.357E-03 0.487071 0.257E-02 0.012471 0.551E-04 88.7300 39 -225.585675 0.334E-03 0.486443 0.241E-02 0.012458 0.521E-04 90.0783 41 -225.585460 0.354E-03 0.484679 0.259E-02 0.012431 0.536E-04 92.7067 42 -225.585471 0.345E-03 0.484762 0.258E-02 0.012433 0.507E-04 93.8516 43 -225.585517 0.340E-03 0.485033 0.253E-02 0.012441 0.501E-04 95.1092 45 -225.585442 0.336E-03 0.484368 0.248E-02 0.012433 0.495E-04 96.6185 47 -225.585380 0.324E-03 0.483965 0.239E-02 0.012422 0.480E-04 98.1793 49 -225.585331 0.310E-03 0.483709 0.229E-02 0.012413 0.461E-04 99.5120 50 -225.585352 0.304E-03 0.483935 0.226E-02 0.012414 0.451E-04 100.7296 52 -225.585281 0.291E-03 0.483517 0.219E-02 0.012402 0.428E-04 101.9492 54 -225.585267 0.283E-03 0.483715 0.213E-02 0.012394 0.416E-04 103.5837 57 -225.585207 0.271E-03 0.483199 0.204E-02 0.012387 0.397E-04 104.6047 59 -225.585191 0.267E-03 0.483121 0.200E-02 0.012384 0.395E-04 105.6987 61 -225.585128 0.262E-03 0.482693 0.196E-02 0.012374 0.389E-04 106.9958 63 -225.585186 0.260E-03 0.483168 0.194E-02 0.012381 0.385E-04 108.3949 65 -225.585199 0.252E-03 0.483248 0.186E-02 0.012383 0.376E-04 109.5072 69 -225.585245 0.247E-03 0.483718 0.184E-02 0.012387 0.362E-04 111.5370 73 -225.585170 0.239E-03 0.483170 0.178E-02 0.012376 0.350E-04 113.0615 75 -225.585212 0.234E-03 0.483557 0.176E-02 0.012381 0.340E-04 114.5740 77 -225.585220 0.231E-03 0.483570 0.172E-02 0.012382 0.337E-04 116.1167 79 -225.585233 0.226E-03 0.483691 0.168E-02 0.012383 0.329E-04 117.3659 80 -225.585280 0.228E-03 0.484025 0.169E-02 0.012390 0.333E-04 118.3781 83 -225.585309 0.222E-03 0.484190 0.164E-02 0.012395 0.324E-04 119.4713 85 -225.585320 0.217E-03 0.484316 0.161E-02 0.012396 0.317E-04 121.1601 87 -225.585312 0.213E-03 0.484277 0.158E-02 0.012394 0.311E-04 122.8056 91 -225.585317 0.208E-03 0.484396 0.154E-02 0.012393 0.304E-04 124.6361 93 -225.585335 0.208E-03 0.484536 0.157E-02 0.012396 0.301E-04 125.8326 96 -225.585339 0.207E-03 0.484569 0.157E-02 0.012397 0.296E-04 127.0295 98 -225.585387 0.208E-03 0.484914 0.157E-02 0.012404 0.302E-04 128.1442 103 -225.585373 0.203E-03 0.484841 0.153E-02 0.012401 0.292E-04 129.6967 104 -225.585422 0.207E-03 0.485224 0.156E-02 0.012407 0.296E-04 130.7370 107 -225.585442 0.207E-03 0.485353 0.155E-02 0.012410 0.297E-04 131.9739 111 -225.585496 0.204E-03 0.485844 0.154E-02 0.012417 0.290E-04 133.8453 114 -225.585532 0.200E-03 0.486079 0.151E-02 0.012422 0.286E-04 135.3973 118 -225.585545 0.196E-03 0.486209 0.148E-02 0.012423 0.280E-04 136.4682 120 -225.585539 0.193E-03 0.486164 0.146E-02 0.012423 0.276E-04 137.5842 123 -225.585560 0.186E-03 0.486182 0.141E-02 0.012428 0.266E-04 139.2513 125 -225.585559 0.184E-03 0.486179 0.139E-02 0.012428 0.262E-04 140.7904 126 -225.585565 0.182E-03 0.486267 0.138E-02 0.012428 0.260E-04 141.8957 131 -225.585537 0.179E-03 0.486050 0.136E-02 0.012424 0.256E-04 143.5246 134 -225.585562 0.176E-03 0.486267 0.133E-02 0.012427 0.251E-04 144.7953 138 -225.585585 0.170E-03 0.486502 0.128E-02 0.012429 0.243E-04 146.2570 142 -225.585611 0.169E-03 0.486645 0.128E-02 0.012433 0.242E-04 147.9237 146 -225.585548 0.160E-03 0.486221 0.122E-02 0.012423 0.224E-04 149.4231 148 -225.585579 0.159E-03 0.486480 0.122E-02 0.012427 0.223E-04 150.4717 151 -225.585591 0.156E-03 0.486590 0.120E-02 0.012429 0.219E-04 151.7684 153 -225.585543 0.153E-03 0.486249 0.117E-02 0.012421 0.215E-04 153.1896 155 -225.585591 0.156E-03 0.486641 0.120E-02 0.012427 0.219E-04 154.3952 158 -225.585597 0.154E-03 0.486709 0.119E-02 0.012428 0.215E-04 155.7461 160 -225.585587 0.153E-03 0.486665 0.117E-02 0.012426 0.213E-04 156.8071 163 -225.585577 0.151E-03 0.486561 0.116E-02 0.012425 0.210E-04 158.1595 168 -225.585576 0.149E-03 0.486531 0.114E-02 0.012425 0.207E-04 159.6466 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.242351572185788E-002 ------- .. >>>>> [ RES MEM : 4.211899 GB ] [ VIRT MEM : 14.330189 GB ] <<<<< .. .. >>>>> [ WALL TIME: 640.513704 s ] [ CPU TIME: 38978.413257 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.211899 GB ] [ VIRT MEM : 14.330189 GB ] <<<<< .. .. >>>>> [ WALL TIME: 640.516890 s ] [ CPU TIME: 38978.416329 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9006662346843161 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.51021350 # PT2 -0.07535409 0.00014803 # rPT2 -0.07442942 0.00014621 # # E+PT2 -225.58556759 0.00014803 # E+rPT2 -225.58464292 0.00014621 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 3.986380809797517E-003 E = -225.510213495758 Variance = 0.486477071525055 +/- 1.139337658045645E-003 PT norm = 0.111460825951802 +/- 9.244403145975257E-005 PT2 = -7.535409493332534E-002 +/- 1.480303441241404E-004 rPT2 = -7.442941986545806E-002 +/- 1.462138540100926E-004 E+PT2 = -225.585567590691 +/- 1.480303441241404E-004 E+rPT2 = -225.584642915623 +/- 1.462138540100926E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.137749404268 Vee = 238.797546531854 Vecp = 0.000000000000000E+000 T = 225.325639805444 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0867 -225.60453834 -0.1003 -225.60891208 -0.1177 -225.60974495 -0.1402 -225.60949540 -0.1684 -225.60853306 -0.2017 -225.60783346 -0.2399 -225.60678344 =========== =================== * Number of unique alpha determinants 39808 * Number of unique beta determinants 39809 .. >>>>> [ RES MEM : 4.301796 GB ] [ VIRT MEM : 14.408337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 685.297864 s ] [ CPU TIME: 39218.419063 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) 0.6680827513337135 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.5102134958 0.003986 0.248E-02 1 -225.5233050851 0.003751 0.230E-03 2 -225.5235561073 0.003796 0.180E-04 3 -225.5235961122 0.003821 0.133E-05 4 -225.5236007553 0.003834 0.183E-06 5 -225.5236013726 0.003836 0.233E-07 6 -225.5236014556 0.003839 0.345E-08 7 -225.5236014672 0.003840 0.475E-09 8 -225.5236014689 0.003840 0.601E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.598660 GB ] [ VIRT MEM : 14.800438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1064.343787 s ] [ CPU TIME: 39925.488867 s ] <<<<< .. .. >>>>> [ RES MEM : 4.295914 GB ] [ VIRT MEM : 14.408337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1064.379220 s ] [ CPU TIME: 39930.023912 s ] <<<<< .. * Energy of state 1 -225.5236014688727 * S^2 of state 1 0.3839751418418622E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.289165 GB ] [ VIRT MEM : 14.408337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1072.393172 s ] [ CPU TIME: 40122.046246 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.288036 GB ] [ VIRT MEM : 14.396606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1072.586038 s ] [ CPU TIME: 40144.081063 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * PT2 Energy denominator -225.5236014688727 .. >>>>> [ RES MEM : 4.316814 GB ] [ VIRT MEM : 14.422676 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1072.698454 s ] [ CPU TIME: 40158.469743 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.318104 GB ] [ VIRT MEM : 14.422676 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1072.703904 s ] [ CPU TIME: 40159.166603 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * Number of tasks 360556 * Number of fragmented tasks 5972 * Number of threads for PT2 128 * Memory (Gb) 6.295646233856678 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.588885 0.141E-02 0.436559 0.103E-01 0.010358 0.213E-03 67.0986 4 -225.589028 0.987E-03 0.436215 0.730E-02 0.010405 0.155E-03 78.0738 5 -225.589481 0.909E-03 0.440482 0.741E-02 0.010453 0.129E-03 85.8464 6 -225.589664 0.765E-03 0.442808 0.651E-02 0.010458 0.104E-03 94.5566 7 -225.589355 0.715E-03 0.440006 0.613E-02 0.010422 0.938E-04 99.7905 8 -225.589623 0.678E-03 0.442500 0.590E-02 0.010453 0.870E-04 107.7123 9 -225.589799 0.622E-03 0.443433 0.531E-02 0.010484 0.822E-04 114.9328 10 -225.590036 0.595E-03 0.444664 0.483E-02 0.010526 0.837E-04 116.2695 11 -225.589897 0.549E-03 0.443175 0.455E-02 0.010515 0.760E-04 118.8836 12 -225.589693 0.542E-03 0.441515 0.460E-02 0.010488 0.723E-04 122.2396 13 -225.589273 0.644E-03 0.438668 0.512E-02 0.010426 0.882E-04 124.5929 14 -225.589568 0.653E-03 0.441029 0.519E-02 0.010466 0.895E-04 129.3991 15 -225.589569 0.618E-03 0.440908 0.490E-02 0.010465 0.845E-04 132.1542 17 -225.589521 0.595E-03 0.440354 0.471E-02 0.010464 0.812E-04 134.5242 18 -225.589633 0.555E-03 0.442306 0.470E-02 0.010458 0.732E-04 137.2992 19 -225.589382 0.572E-03 0.440460 0.475E-02 0.010423 0.758E-04 141.6905 20 -225.589495 0.554E-03 0.440891 0.453E-02 0.010446 0.755E-04 146.7558 22 -225.589407 0.516E-03 0.440792 0.423E-02 0.010425 0.714E-04 149.8334 23 -225.589170 0.534E-03 0.438943 0.427E-02 0.010395 0.745E-04 151.1582 24 -225.589025 0.531E-03 0.437535 0.433E-02 0.010380 0.728E-04 153.5002 25 -225.589114 0.512E-03 0.438408 0.421E-02 0.010389 0.700E-04 154.9983 26 -225.589166 0.495E-03 0.439045 0.410E-02 0.010391 0.673E-04 156.4017 27 -225.589186 0.486E-03 0.439042 0.404E-02 0.010397 0.651E-04 160.7512 28 -225.589168 0.469E-03 0.438824 0.390E-02 0.010396 0.628E-04 163.8976 29 -225.589280 0.461E-03 0.439432 0.379E-02 0.010415 0.616E-04 167.4662 30 -225.589213 0.454E-03 0.438891 0.374E-02 0.010406 0.597E-04 170.1114 31 -225.589281 0.431E-03 0.439050 0.347E-02 0.010422 0.579E-04 171.8163 32 -225.589393 0.417E-03 0.440156 0.339E-02 0.010432 0.561E-04 174.6297 33 -225.589370 0.405E-03 0.439882 0.329E-02 0.010431 0.543E-04 176.2259 34 -225.589403 0.397E-03 0.440229 0.321E-02 0.010432 0.535E-04 178.9471 35 -225.589371 0.386E-03 0.440051 0.312E-02 0.010427 0.522E-04 180.5421 36 -225.589363 0.375E-03 0.440047 0.303E-02 0.010425 0.508E-04 182.0013 38 -225.589293 0.356E-03 0.439173 0.291E-02 0.010421 0.476E-04 184.3127 39 -225.589491 0.380E-03 0.440816 0.310E-02 0.010446 0.506E-04 185.5329 41 -225.589540 0.372E-03 0.440897 0.305E-02 0.010458 0.491E-04 188.8491 42 -225.589474 0.369E-03 0.440370 0.303E-02 0.010449 0.487E-04 191.3523 43 -225.589563 0.371E-03 0.441013 0.302E-02 0.010462 0.494E-04 193.7598 45 -225.589576 0.355E-03 0.441187 0.291E-02 0.010463 0.471E-04 195.6580 47 -225.589442 0.338E-03 0.439962 0.278E-02 0.010448 0.446E-04 198.7895 48 -225.589385 0.336E-03 0.439512 0.276E-02 0.010441 0.442E-04 199.8600 49 -225.589485 0.338E-03 0.440413 0.278E-02 0.010452 0.442E-04 200.9063 50 -225.589414 0.339E-03 0.439834 0.279E-02 0.010443 0.442E-04 202.8931 51 -225.589339 0.341E-03 0.439205 0.281E-02 0.010434 0.443E-04 204.5066 52 -225.589335 0.336E-03 0.439128 0.277E-02 0.010434 0.435E-04 205.5563 54 -225.589295 0.346E-03 0.438723 0.285E-02 0.010431 0.448E-04 208.1564 56 -225.589243 0.332E-03 0.438198 0.272E-02 0.010426 0.431E-04 209.7004 58 -225.589218 0.325E-03 0.437915 0.265E-02 0.010425 0.425E-04 211.6541 60 -225.589156 0.323E-03 0.437351 0.263E-02 0.010418 0.422E-04 212.6571 62 -225.589080 0.317E-03 0.436668 0.260E-02 0.010410 0.412E-04 214.8431 63 -225.589064 0.312E-03 0.436542 0.257E-02 0.010408 0.405E-04 216.3038 67 -225.589090 0.295E-03 0.436646 0.243E-02 0.010413 0.383E-04 217.9095 68 -225.589105 0.291E-03 0.436662 0.239E-02 0.010417 0.379E-04 219.6495 70 -225.588949 0.298E-03 0.435465 0.243E-02 0.010395 0.389E-04 220.7951 71 -225.588971 0.294E-03 0.435637 0.240E-02 0.010398 0.384E-04 222.7417 74 -225.588980 0.294E-03 0.435686 0.239E-02 0.010399 0.383E-04 225.8503 77 -225.589024 0.286E-03 0.436011 0.232E-02 0.010406 0.375E-04 228.8945 78 -225.589013 0.283E-03 0.435949 0.229E-02 0.010404 0.371E-04 230.1698 80 -225.589019 0.277E-03 0.436042 0.224E-02 0.010403 0.363E-04 232.0287 81 -225.588997 0.274E-03 0.435839 0.223E-02 0.010401 0.360E-04 233.1171 83 -225.589041 0.272E-03 0.436082 0.220E-02 0.010408 0.358E-04 234.4075 84 -225.589027 0.269E-03 0.435944 0.217E-02 0.010407 0.354E-04 235.9709 86 -225.589007 0.261E-03 0.435778 0.210E-02 0.010405 0.346E-04 237.8987 87 -225.588957 0.263E-03 0.435356 0.212E-02 0.010399 0.348E-04 239.7321 89 -225.588956 0.257E-03 0.435337 0.207E-02 0.010399 0.340E-04 241.1773 91 -225.588970 0.251E-03 0.435403 0.202E-02 0.010402 0.333E-04 242.9138 92 -225.589003 0.251E-03 0.435635 0.202E-02 0.010406 0.333E-04 243.9882 94 -225.588996 0.248E-03 0.435498 0.199E-02 0.010407 0.329E-04 245.3012 96 -225.589028 0.244E-03 0.435689 0.195E-02 0.010412 0.325E-04 246.9833 97 -225.589028 0.241E-03 0.435695 0.193E-02 0.010413 0.321E-04 248.2047 100 -225.589017 0.237E-03 0.435617 0.190E-02 0.010411 0.315E-04 249.9682 103 -225.589034 0.231E-03 0.435785 0.185E-02 0.010412 0.307E-04 251.9563 104 -225.589068 0.231E-03 0.436063 0.185E-02 0.010416 0.307E-04 254.4754 105 -225.589057 0.229E-03 0.436006 0.184E-02 0.010415 0.304E-04 255.9423 110 -225.589051 0.222E-03 0.435941 0.178E-02 0.010414 0.294E-04 257.2513 111 -225.589048 0.220E-03 0.435873 0.177E-02 0.010414 0.292E-04 258.4832 113 -225.589057 0.216E-03 0.435911 0.174E-02 0.010416 0.287E-04 260.8055 115 -225.589057 0.214E-03 0.435852 0.171E-02 0.010417 0.286E-04 262.4899 118 -225.589097 0.212E-03 0.436199 0.170E-02 0.010421 0.282E-04 263.6817 120 -225.589090 0.212E-03 0.436235 0.170E-02 0.010419 0.282E-04 265.8069 122 -225.589078 0.211E-03 0.436135 0.169E-02 0.010417 0.280E-04 267.1140 123 -225.589084 0.209E-03 0.436181 0.168E-02 0.010418 0.278E-04 268.6842 124 -225.589113 0.210E-03 0.436393 0.168E-02 0.010422 0.279E-04 270.2551 125 -225.589118 0.208E-03 0.436432 0.167E-02 0.010423 0.277E-04 271.8670 127 -225.589121 0.206E-03 0.436487 0.166E-02 0.010422 0.275E-04 273.2777 128 -225.589113 0.205E-03 0.436447 0.164E-02 0.010421 0.273E-04 274.4340 131 -225.589120 0.201E-03 0.436547 0.161E-02 0.010421 0.267E-04 275.9696 133 -225.589087 0.200E-03 0.436258 0.162E-02 0.010417 0.265E-04 276.9822 135 -225.589091 0.197E-03 0.436326 0.160E-02 0.010418 0.261E-04 278.3130 137 -225.589090 0.196E-03 0.436324 0.158E-02 0.010417 0.259E-04 280.6172 139 -225.589055 0.195E-03 0.436064 0.157E-02 0.010412 0.259E-04 282.1153 141 -225.589010 0.195E-03 0.435727 0.156E-02 0.010406 0.260E-04 283.2562 142 -225.588996 0.194E-03 0.435602 0.156E-02 0.010405 0.259E-04 284.3515 143 -225.589026 0.195E-03 0.435865 0.157E-02 0.010408 0.260E-04 285.3531 145 -225.589077 0.196E-03 0.436250 0.157E-02 0.010415 0.262E-04 286.7736 147 -225.589038 0.195E-03 0.435892 0.156E-02 0.010411 0.260E-04 288.1821 149 -225.589041 0.193E-03 0.435964 0.154E-02 0.010410 0.257E-04 289.9679 152 -225.589023 0.190E-03 0.435810 0.152E-02 0.010409 0.254E-04 292.3713 153 -225.589026 0.189E-03 0.435811 0.151E-02 0.010409 0.252E-04 293.4666 154 -225.589025 0.187E-03 0.435848 0.150E-02 0.010408 0.248E-04 294.5856 156 -225.589018 0.184E-03 0.435776 0.148E-02 0.010408 0.245E-04 296.0930 158 -225.589033 0.188E-03 0.435911 0.150E-02 0.010409 0.252E-04 297.5048 160 -225.588997 0.187E-03 0.435607 0.149E-02 0.010405 0.251E-04 299.0920 162 -225.588999 0.186E-03 0.435660 0.149E-02 0.010405 0.248E-04 300.5032 163 -225.589013 0.185E-03 0.435734 0.147E-02 0.010407 0.247E-04 301.6487 167 -225.588957 0.184E-03 0.435322 0.147E-02 0.010399 0.246E-04 303.0825 168 -225.588966 0.183E-03 0.435362 0.146E-02 0.010401 0.245E-04 304.3636 170 -225.588965 0.181E-03 0.435355 0.144E-02 0.010401 0.243E-04 306.3371 171 -225.588988 0.182E-03 0.435515 0.144E-02 0.010404 0.243E-04 307.4160 172 -225.588989 0.181E-03 0.435566 0.144E-02 0.010403 0.242E-04 308.5267 174 -225.589013 0.177E-03 0.435763 0.141E-02 0.010406 0.238E-04 309.7163 176 -225.588990 0.176E-03 0.435580 0.140E-02 0.010403 0.236E-04 311.2739 179 -225.589033 0.175E-03 0.435957 0.140E-02 0.010408 0.235E-04 312.7527 181 -225.589011 0.174E-03 0.435799 0.139E-02 0.010405 0.234E-04 313.7627 182 -225.588991 0.168E-03 0.435687 0.134E-02 0.010401 0.224E-04 315.1891 186 -225.588955 0.165E-03 0.435443 0.132E-02 0.010396 0.221E-04 316.5258 189 -225.588949 0.164E-03 0.435361 0.131E-02 0.010396 0.220E-04 317.9579 191 -225.588986 0.163E-03 0.435636 0.130E-02 0.010401 0.218E-04 319.6594 193 -225.589007 0.163E-03 0.435790 0.130E-02 0.010404 0.217E-04 320.9768 195 -225.589017 0.161E-03 0.435906 0.129E-02 0.010404 0.215E-04 322.4623 198 -225.589011 0.159E-03 0.435932 0.127E-02 0.010402 0.213E-04 324.4074 201 -225.588999 0.157E-03 0.435819 0.125E-02 0.010401 0.211E-04 325.4739 205 -225.589028 0.155E-03 0.436062 0.124E-02 0.010405 0.208E-04 327.0050 207 -225.589042 0.152E-03 0.436158 0.121E-02 0.010407 0.204E-04 328.2355 212 -225.589034 0.149E-03 0.436087 0.118E-02 0.010406 0.200E-04 329.5665 214 -225.589037 0.147E-03 0.436129 0.118E-02 0.010406 0.198E-04 330.6833 216 -225.589062 0.147E-03 0.436336 0.118E-02 0.010409 0.197E-04 332.1299 218 -225.589057 0.146E-03 0.436292 0.116E-02 0.010409 0.197E-04 334.1078 222 -225.589086 0.144E-03 0.436517 0.115E-02 0.010413 0.195E-04 335.2046 224 -225.589078 0.144E-03 0.436438 0.114E-02 0.010412 0.193E-04 336.3839 226 -225.589062 0.143E-03 0.436309 0.113E-02 0.010410 0.192E-04 337.5693 228 -225.589065 0.142E-03 0.436313 0.113E-02 0.010411 0.191E-04 338.5994 230 -225.589103 0.142E-03 0.436585 0.113E-02 0.010416 0.191E-04 339.8679 232 -225.589114 0.141E-03 0.436658 0.112E-02 0.010418 0.190E-04 341.4851 235 -225.589099 0.140E-03 0.436578 0.111E-02 0.010415 0.188E-04 343.0703 241 -225.589092 0.137E-03 0.436493 0.109E-02 0.010415 0.185E-04 344.4968 243 -225.589118 0.139E-03 0.436660 0.110E-02 0.010419 0.188E-04 345.5337 245 -225.589129 0.139E-03 0.436715 0.109E-02 0.010421 0.187E-04 346.8805 250 -225.589128 0.137E-03 0.436703 0.109E-02 0.010421 0.185E-04 348.7386 253 -225.589121 0.136E-03 0.436639 0.108E-02 0.010420 0.184E-04 350.2738 256 -225.589116 0.135E-03 0.436601 0.107E-02 0.010419 0.183E-04 351.4578 257 -225.589111 0.135E-03 0.436552 0.107E-02 0.010419 0.182E-04 353.8592 263 -225.589100 0.131E-03 0.436466 0.103E-02 0.010418 0.178E-04 355.4230 265 -225.589093 0.130E-03 0.436402 0.103E-02 0.010417 0.177E-04 356.7810 266 -225.589093 0.130E-03 0.436389 0.102E-02 0.010417 0.177E-04 357.9466 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.041531776367508E-002 ------- .. >>>>> [ RES MEM : 7.467388 GB ] [ VIRT MEM : 17.930122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1433.250939 s ] [ CPU TIME: 86099.239988 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 7.467388 GB ] [ VIRT MEM : 17.930122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1433.258057 s ] [ CPU TIME: 86099.246985 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9139463920292151 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.52360147 # PT2 -0.06547736 0.00013025 # rPT2 -0.06480243 0.00012891 # # E+PT2 -225.58907883 0.00013025 # E+rPT2 -225.58840390 0.00012891 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 3.839751418418622E-003 E = -225.523601468873 Variance = 0.436271294045264 +/- 1.025026850016810E-003 PT norm = 0.102055464153935 +/- 8.662045616039435E-005 PT2 = -6.547736499093264E-002 +/- 1.302547945797560E-004 rPT2 = -6.480242712061406E-002 +/- 1.289121337432269E-004 E+PT2 = -225.589078833864 +/- 1.302547945797560E-004 E+rPT2 = -225.588403895993 +/- 1.289121337432269E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.145326789347 Vee = 238.768958385623 Vecp = 0.000000000000000E+000 T = 225.348417363638 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0744 -225.61372028 -0.0867 -225.60883160 -0.1003 -225.60981945 -0.1177 -225.61007099 -0.1402 -225.60978452 -0.1684 -225.60895720 -0.2017 -225.60829302 =========== =================== * Number of unique alpha determinants 67451 * Number of unique beta determinants 67450 .. >>>>> [ RES MEM : 4.391731 GB ] [ VIRT MEM : 14.460606 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1544.458841 s ] [ CPU TIME: 86465.703357 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) 1.272158160805702 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.5236014689 0.003840 0.210E-02 1 -225.5352461027 0.003556 0.197E-03 2 -225.5354716767 0.003592 0.166E-04 3 -225.5355096232 0.003617 0.179E-05 4 -225.5355159830 0.003628 0.294E-06 5 -225.5355170352 0.003631 0.407E-07 6 -225.5355171841 0.003633 0.662E-08 7 -225.5355172067 0.003634 0.945E-09 8 -225.5355172100 0.003634 0.130E-09 9 -225.5355172104 0.003634 0.185E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.020168 GB ] [ VIRT MEM : 15.236496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2645.202008 s ] [ CPU TIME: 88279.172092 s ] <<<<< .. .. >>>>> [ RES MEM : 4.385368 GB ] [ VIRT MEM : 14.453770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2645.262519 s ] [ CPU TIME: 88286.917480 s ] <<<<< .. * Energy of state 1 -225.5355172104293 * S^2 of state 1 0.3633952844531989E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.377384 GB ] [ VIRT MEM : 14.453770 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2653.261932 s ] [ CPU TIME: 88498.776134 s ] <<<<< .. * Number of generators 655357 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.338516 GB ] [ VIRT MEM : 14.404419 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2653.675042 s ] [ CPU TIME: 88546.853643 s ] <<<<< .. * Number of selectors 655357 * pt2_n_tasks_max 66 * PT2 Energy denominator -225.5355172104293 .. >>>>> [ RES MEM : 4.409016 GB ] [ VIRT MEM : 14.475220 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2653.906644 s ] [ CPU TIME: 88576.496796 s ] <<<<< .. * Number of generators 655357 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.409016 GB ] [ VIRT MEM : 14.475220 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2653.915436 s ] [ CPU TIME: 88577.624167 s ] <<<<< .. * Number of selectors 655357 * pt2_n_tasks_max 66 * Number of tasks 719748 * Number of fragmented tasks 6539 * Number of threads for PT2 128 * Memory (Gb) 12.58356459211558 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.590894 0.391E-02 0.378513 0.346E-01 0.008564 0.416E-03 151.3218 4 -225.591395 0.266E-02 0.385554 0.241E-01 0.008568 0.282E-03 174.1756 5 -225.591330 0.199E-02 0.384486 0.181E-01 0.008567 0.212E-03 192.8589 6 -225.590852 0.167E-02 0.380432 0.152E-01 0.008506 0.180E-03 211.0841 7 -225.590535 0.145E-02 0.378361 0.129E-01 0.008453 0.163E-03 223.2619 8 -225.590962 0.132E-02 0.380610 0.115E-01 0.008532 0.157E-03 240.2148 9 -225.591145 0.116E-02 0.382246 0.999E-02 0.008551 0.140E-03 257.7467 10 -225.591592 0.114E-02 0.385606 0.955E-02 0.008615 0.141E-03 261.2981 11 -225.591568 0.102E-02 0.385226 0.860E-02 0.008614 0.128E-03 265.8369 12 -225.591516 0.937E-03 0.384659 0.779E-02 0.008612 0.118E-03 275.7254 13 -225.591442 0.866E-03 0.383858 0.714E-02 0.008610 0.109E-03 279.8648 14 -225.591303 0.813E-03 0.382382 0.678E-02 0.008599 0.101E-03 291.7831 15 -225.591178 0.771E-03 0.381379 0.643E-02 0.008582 0.954E-04 297.3626 17 -225.591529 0.762E-03 0.384414 0.642E-02 0.008626 0.941E-04 302.2006 18 -225.591516 0.721E-03 0.384029 0.608E-02 0.008629 0.889E-04 307.4409 19 -225.591530 0.691E-03 0.384149 0.582E-02 0.008630 0.850E-04 317.2608 20 -225.591590 0.658E-03 0.385022 0.559E-02 0.008631 0.805E-04 328.4840 21 -225.591715 0.630E-03 0.385875 0.525E-02 0.008649 0.795E-04 330.3617 22 -225.591687 0.601E-03 0.385791 0.500E-02 0.008642 0.761E-04 335.6809 23 -225.591537 0.582E-03 0.384429 0.484E-02 0.008626 0.738E-04 338.6866 24 -225.591449 0.564E-03 0.383774 0.468E-02 0.008613 0.718E-04 345.5675 25 -225.591665 0.584E-03 0.385327 0.478E-02 0.008645 0.752E-04 349.4822 26 -225.591589 0.568E-03 0.384537 0.467E-02 0.008640 0.729E-04 351.7088 27 -225.591565 0.547E-03 0.384458 0.449E-02 0.008635 0.704E-04 360.5940 28 -225.591651 0.534E-03 0.385147 0.438E-02 0.008646 0.687E-04 369.0613 29 -225.591626 0.511E-03 0.384738 0.418E-02 0.008646 0.663E-04 377.7727 30 -225.591646 0.491E-03 0.384963 0.407E-02 0.008647 0.628E-04 383.8561 31 -225.591513 0.493E-03 0.383801 0.411E-02 0.008631 0.627E-04 387.5839 32 -225.591460 0.478E-03 0.383330 0.400E-02 0.008625 0.606E-04 393.4280 33 -225.591571 0.476E-03 0.384448 0.404E-02 0.008636 0.598E-04 398.6818 34 -225.591381 0.500E-03 0.382815 0.425E-02 0.008614 0.621E-04 403.5340 35 -225.591466 0.480E-03 0.383476 0.407E-02 0.008625 0.601E-04 408.0807 36 -225.591499 0.468E-03 0.383743 0.396E-02 0.008630 0.586E-04 410.6963 37 -225.591469 0.452E-03 0.383559 0.387E-02 0.008624 0.558E-04 412.8922 38 -225.591488 0.440E-03 0.383643 0.376E-02 0.008628 0.544E-04 415.4965 39 -225.591479 0.429E-03 0.383603 0.368E-02 0.008625 0.529E-04 418.7428 40 -225.591358 0.436E-03 0.382612 0.372E-02 0.008610 0.538E-04 421.5967 41 -225.591426 0.434E-03 0.383197 0.369E-02 0.008617 0.538E-04 426.2460 42 -225.591410 0.423E-03 0.383079 0.361E-02 0.008615 0.526E-04 433.2938 43 -225.591433 0.414E-03 0.383250 0.352E-02 0.008618 0.514E-04 436.8363 44 -225.591479 0.402E-03 0.383620 0.337E-02 0.008624 0.508E-04 438.1343 45 -225.591541 0.397E-03 0.384182 0.335E-02 0.008630 0.501E-04 442.0244 47 -225.591566 0.378E-03 0.384423 0.317E-02 0.008633 0.480E-04 447.7712 48 -225.591552 0.370E-03 0.384386 0.310E-02 0.008630 0.471E-04 449.4040 49 -225.591649 0.386E-03 0.384915 0.317E-02 0.008647 0.499E-04 452.3596 50 -225.591699 0.382E-03 0.385346 0.314E-02 0.008653 0.493E-04 456.4202 51 -225.591711 0.374E-03 0.385426 0.308E-02 0.008654 0.483E-04 459.3585 52 -225.591759 0.371E-03 0.385861 0.307E-02 0.008659 0.475E-04 462.8002 53 -225.591756 0.364E-03 0.385919 0.301E-02 0.008658 0.466E-04 464.5282 54 -225.591688 0.364E-03 0.385401 0.300E-02 0.008649 0.466E-04 469.3143 55 -225.591709 0.356E-03 0.385776 0.291E-02 0.008648 0.462E-04 471.9361 58 -225.591704 0.345E-03 0.385603 0.280E-02 0.008649 0.452E-04 476.7491 60 -225.591682 0.331E-03 0.385401 0.270E-02 0.008647 0.433E-04 479.5198 61 -225.591673 0.326E-03 0.385485 0.266E-02 0.008643 0.427E-04 480.5530 62 -225.591720 0.324E-03 0.385907 0.265E-02 0.008648 0.423E-04 483.3256 63 -225.591752 0.320E-03 0.386116 0.261E-02 0.008653 0.420E-04 487.8253 65 -225.591825 0.315E-03 0.386516 0.255E-02 0.008666 0.417E-04 489.0619 67 -225.591713 0.319E-03 0.385698 0.259E-02 0.008650 0.420E-04 491.8473 68 -225.591664 0.318E-03 0.385242 0.259E-02 0.008645 0.417E-04 494.7700 69 -225.591727 0.320E-03 0.385777 0.261E-02 0.008653 0.418E-04 498.1769 71 -225.591794 0.323E-03 0.386213 0.259E-02 0.008663 0.429E-04 502.8482 73 -225.591861 0.318E-03 0.386663 0.254E-02 0.008674 0.427E-04 504.6682 74 -225.591837 0.315E-03 0.386434 0.252E-02 0.008671 0.422E-04 510.2937 76 -225.591892 0.309E-03 0.386856 0.247E-02 0.008678 0.414E-04 512.2353 77 -225.591899 0.305E-03 0.386925 0.244E-02 0.008679 0.408E-04 515.6096 78 -225.591847 0.301E-03 0.386428 0.240E-02 0.008674 0.403E-04 518.8321 80 -225.591846 0.295E-03 0.386397 0.235E-02 0.008674 0.395E-04 524.4265 82 -225.591845 0.288E-03 0.386515 0.230E-02 0.008672 0.386E-04 527.3607 83 -225.591850 0.286E-03 0.386510 0.228E-02 0.008673 0.382E-04 528.4065 84 -225.591874 0.283E-03 0.386733 0.226E-02 0.008676 0.379E-04 531.5788 85 -225.591885 0.280E-03 0.386776 0.224E-02 0.008678 0.375E-04 533.6195 86 -225.591896 0.277E-03 0.386936 0.222E-02 0.008678 0.371E-04 536.5812 87 -225.591861 0.276E-03 0.386684 0.220E-02 0.008674 0.370E-04 539.6911 89 -225.591833 0.273E-03 0.386640 0.218E-02 0.008667 0.365E-04 542.3229 91 -225.591919 0.278E-03 0.387296 0.221E-02 0.008679 0.374E-04 546.8505 92 -225.591915 0.275E-03 0.387272 0.219E-02 0.008678 0.370E-04 549.0380 93 -225.591940 0.272E-03 0.387501 0.216E-02 0.008681 0.366E-04 550.4677 95 -225.591894 0.269E-03 0.387072 0.214E-02 0.008676 0.361E-04 552.3354 96 -225.591877 0.266E-03 0.386933 0.212E-02 0.008674 0.358E-04 554.1849 97 -225.591873 0.264E-03 0.386897 0.210E-02 0.008673 0.355E-04 557.1300 98 -225.591863 0.261E-03 0.386791 0.208E-02 0.008672 0.351E-04 558.5503 100 -225.591839 0.259E-03 0.386556 0.206E-02 0.008670 0.349E-04 559.9617 101 -225.591821 0.257E-03 0.386405 0.205E-02 0.008667 0.346E-04 561.0534 103 -225.591816 0.252E-03 0.386403 0.200E-02 0.008666 0.339E-04 564.6360 104 -225.591833 0.250E-03 0.386581 0.199E-02 0.008667 0.336E-04 568.5425 105 -225.591806 0.249E-03 0.386370 0.198E-02 0.008664 0.334E-04 571.1485 107 -225.591781 0.245E-03 0.386190 0.195E-02 0.008660 0.329E-04 572.9787 109 -225.591747 0.242E-03 0.385910 0.193E-02 0.008656 0.325E-04 574.0414 110 -225.591794 0.244E-03 0.386317 0.196E-02 0.008661 0.326E-04 576.8119 111 -225.591812 0.243E-03 0.386406 0.194E-02 0.008665 0.325E-04 578.6320 113 -225.591852 0.246E-03 0.386718 0.196E-02 0.008669 0.331E-04 581.3504 114 -225.591902 0.249E-03 0.387035 0.197E-02 0.008677 0.338E-04 584.8777 115 -225.591909 0.247E-03 0.387068 0.195E-02 0.008679 0.335E-04 586.1497 118 -225.591959 0.243E-03 0.387466 0.192E-02 0.008685 0.329E-04 588.0486 119 -225.591946 0.242E-03 0.387401 0.190E-02 0.008683 0.327E-04 589.1814 120 -225.591980 0.241E-03 0.387734 0.191E-02 0.008686 0.324E-04 592.4855 122 -225.591926 0.240E-03 0.387273 0.190E-02 0.008679 0.323E-04 594.4896 123 -225.591969 0.242E-03 0.387682 0.193E-02 0.008684 0.324E-04 601.7793 125 -225.591941 0.240E-03 0.387421 0.191E-02 0.008681 0.321E-04 605.4079 126 -225.591937 0.238E-03 0.387352 0.190E-02 0.008681 0.318E-04 608.4418 128 -225.591973 0.233E-03 0.387691 0.187E-02 0.008685 0.310E-04 612.2662 131 -225.591998 0.231E-03 0.387907 0.185E-02 0.008688 0.309E-04 614.9991 134 -225.591997 0.227E-03 0.387885 0.181E-02 0.008688 0.303E-04 617.9350 136 -225.591985 0.224E-03 0.387793 0.179E-02 0.008687 0.299E-04 621.0433 137 -225.591944 0.226E-03 0.387484 0.181E-02 0.008681 0.302E-04 624.3771 138 -225.591945 0.225E-03 0.387503 0.179E-02 0.008681 0.300E-04 627.2320 141 -225.591920 0.221E-03 0.387298 0.177E-02 0.008678 0.295E-04 629.0072 142 -225.591929 0.221E-03 0.387293 0.176E-02 0.008681 0.295E-04 632.4637 143 -225.591937 0.219E-03 0.387324 0.175E-02 0.008682 0.294E-04 634.5673 145 -225.591949 0.216E-03 0.387412 0.172E-02 0.008684 0.290E-04 636.4112 146 -225.591962 0.215E-03 0.387494 0.171E-02 0.008686 0.289E-04 639.7633 147 -225.591962 0.214E-03 0.387502 0.170E-02 0.008686 0.287E-04 641.0504 148 -225.591933 0.214E-03 0.387238 0.171E-02 0.008683 0.287E-04 642.5132 149 -225.591930 0.213E-03 0.387207 0.170E-02 0.008682 0.285E-04 644.5026 150 -225.591924 0.212E-03 0.387145 0.169E-02 0.008682 0.283E-04 645.8160 152 -225.591918 0.211E-03 0.387053 0.168E-02 0.008682 0.282E-04 649.8938 153 -225.591915 0.210E-03 0.387067 0.167E-02 0.008681 0.280E-04 651.9554 154 -225.591871 0.213E-03 0.386708 0.170E-02 0.008675 0.284E-04 653.9728 155 -225.591857 0.212E-03 0.386606 0.169E-02 0.008673 0.282E-04 657.4277 156 -225.591879 0.212E-03 0.386782 0.169E-02 0.008676 0.282E-04 658.6594 157 -225.591874 0.210E-03 0.386721 0.168E-02 0.008676 0.280E-04 660.0489 158 -225.591939 0.216E-03 0.387240 0.173E-02 0.008684 0.286E-04 661.9972 159 -225.591954 0.215E-03 0.387353 0.173E-02 0.008686 0.285E-04 663.9703 160 -225.591956 0.214E-03 0.387361 0.171E-02 0.008686 0.283E-04 665.7081 162 -225.591966 0.212E-03 0.387481 0.170E-02 0.008687 0.280E-04 667.1661 163 -225.591985 0.211E-03 0.387620 0.169E-02 0.008690 0.280E-04 670.6509 165 -225.591972 0.209E-03 0.387585 0.167E-02 0.008687 0.277E-04 672.9204 167 -225.591943 0.208E-03 0.387347 0.166E-02 0.008684 0.275E-04 674.7000 168 -225.591901 0.209E-03 0.386985 0.167E-02 0.008678 0.276E-04 676.5642 169 -225.591944 0.212E-03 0.387397 0.172E-02 0.008683 0.278E-04 677.8428 170 -225.591949 0.211E-03 0.387412 0.171E-02 0.008684 0.276E-04 680.5668 171 -225.591960 0.210E-03 0.387489 0.170E-02 0.008686 0.275E-04 682.7985 172 -225.591954 0.209E-03 0.387464 0.169E-02 0.008685 0.274E-04 685.0374 173 -225.591959 0.208E-03 0.387474 0.168E-02 0.008686 0.272E-04 686.1936 174 -225.591955 0.206E-03 0.387446 0.167E-02 0.008686 0.271E-04 688.2185 175 -225.591967 0.205E-03 0.387509 0.166E-02 0.008687 0.270E-04 690.0252 176 -225.591965 0.204E-03 0.387489 0.165E-02 0.008687 0.269E-04 691.1294 177 -225.591964 0.203E-03 0.387514 0.164E-02 0.008687 0.267E-04 695.1209 181 -225.591993 0.201E-03 0.387741 0.162E-02 0.008691 0.265E-04 699.1605 182 -225.592010 0.201E-03 0.387916 0.162E-02 0.008692 0.264E-04 700.3522 185 -225.591975 0.199E-03 0.387615 0.161E-02 0.008688 0.262E-04 701.8317 186 -225.591987 0.198E-03 0.387718 0.160E-02 0.008689 0.261E-04 702.8846 188 -225.591992 0.197E-03 0.387760 0.159E-02 0.008690 0.259E-04 704.9855 189 -225.591985 0.196E-03 0.387701 0.158E-02 0.008689 0.258E-04 706.1811 190 -225.591979 0.195E-03 0.387650 0.157E-02 0.008688 0.256E-04 708.8169 191 -225.591980 0.194E-03 0.387652 0.157E-02 0.008688 0.255E-04 710.1599 192 -225.591959 0.194E-03 0.387477 0.157E-02 0.008686 0.255E-04 711.7043 193 -225.591955 0.193E-03 0.387430 0.156E-02 0.008685 0.254E-04 713.2425 194 -225.591946 0.192E-03 0.387365 0.155E-02 0.008684 0.253E-04 716.1181 196 -225.591947 0.189E-03 0.387326 0.153E-02 0.008685 0.249E-04 717.4320 197 -225.591956 0.188E-03 0.387382 0.152E-02 0.008687 0.248E-04 719.5394 198 -225.591967 0.187E-03 0.387436 0.151E-02 0.008688 0.247E-04 721.6075 201 -225.591928 0.187E-03 0.387116 0.151E-02 0.008684 0.247E-04 723.4073 203 -225.591919 0.186E-03 0.387046 0.150E-02 0.008682 0.245E-04 725.4319 204 -225.591912 0.185E-03 0.387007 0.149E-02 0.008681 0.244E-04 730.6307 210 -225.591921 0.182E-03 0.387064 0.147E-02 0.008682 0.241E-04 735.6169 215 -225.591879 0.180E-03 0.386732 0.146E-02 0.008677 0.238E-04 737.2899 216 -225.591887 0.180E-03 0.386797 0.145E-02 0.008678 0.237E-04 738.9026 217 -225.591899 0.179E-03 0.386897 0.145E-02 0.008679 0.237E-04 739.9171 218 -225.591914 0.179E-03 0.386997 0.144E-02 0.008682 0.237E-04 742.0824 221 -225.591901 0.178E-03 0.386911 0.143E-02 0.008680 0.235E-04 744.6573 224 -225.591894 0.173E-03 0.386909 0.140E-02 0.008678 0.227E-04 749.4119 228 -225.591903 0.174E-03 0.386989 0.141E-02 0.008679 0.228E-04 752.9083 229 -225.591897 0.173E-03 0.386935 0.140E-02 0.008678 0.227E-04 755.2155 231 -225.591883 0.172E-03 0.386815 0.139E-02 0.008676 0.226E-04 757.0134 232 -225.591867 0.172E-03 0.386682 0.139E-02 0.008674 0.225E-04 758.8010 235 -225.591876 0.168E-03 0.386740 0.136E-02 0.008676 0.220E-04 761.3380 239 -225.591875 0.166E-03 0.386732 0.134E-02 0.008675 0.218E-04 762.7994 241 -225.591880 0.164E-03 0.386735 0.133E-02 0.008677 0.216E-04 764.2734 242 -225.591881 0.164E-03 0.386737 0.132E-02 0.008677 0.215E-04 765.4097 244 -225.591933 0.168E-03 0.387207 0.137E-02 0.008683 0.219E-04 768.1154 245 -225.591940 0.168E-03 0.387263 0.137E-02 0.008684 0.219E-04 769.2643 248 -225.591923 0.165E-03 0.387096 0.134E-02 0.008682 0.215E-04 771.3009 250 -225.591901 0.164E-03 0.386913 0.134E-02 0.008679 0.214E-04 773.2334 251 -225.591893 0.164E-03 0.386851 0.133E-02 0.008678 0.214E-04 774.7336 253 -225.591901 0.163E-03 0.386926 0.133E-02 0.008679 0.213E-04 776.4811 256 -225.591913 0.162E-03 0.387029 0.132E-02 0.008681 0.211E-04 778.0327 257 -225.591892 0.163E-03 0.386866 0.132E-02 0.008678 0.212E-04 780.4515 258 -225.591903 0.162E-03 0.386984 0.132E-02 0.008679 0.212E-04 782.1671 259 -225.591906 0.162E-03 0.387000 0.131E-02 0.008679 0.211E-04 783.2868 261 -225.591916 0.161E-03 0.387087 0.131E-02 0.008680 0.211E-04 785.0014 263 -225.591898 0.161E-03 0.386974 0.131E-02 0.008677 0.211E-04 786.5194 264 -225.591898 0.160E-03 0.386962 0.130E-02 0.008678 0.210E-04 789.6073 266 -225.591911 0.159E-03 0.387062 0.129E-02 0.008679 0.209E-04 791.0605 267 -225.591916 0.159E-03 0.387104 0.129E-02 0.008680 0.208E-04 792.2342 268 -225.591908 0.158E-03 0.387036 0.129E-02 0.008679 0.207E-04 793.3572 270 -225.591918 0.158E-03 0.387133 0.128E-02 0.008680 0.206E-04 794.5627 271 -225.591917 0.157E-03 0.387097 0.128E-02 0.008681 0.205E-04 798.3208 275 -225.591910 0.155E-03 0.387015 0.126E-02 0.008680 0.202E-04 799.5145 276 -225.591913 0.154E-03 0.387042 0.125E-02 0.008680 0.202E-04 801.6133 279 -225.591900 0.153E-03 0.386924 0.124E-02 0.008679 0.200E-04 803.2460 281 -225.591905 0.152E-03 0.386964 0.124E-02 0.008680 0.199E-04 805.0341 283 -225.591897 0.152E-03 0.386934 0.124E-02 0.008678 0.198E-04 806.3255 284 -225.591900 0.151E-03 0.386974 0.123E-02 0.008678 0.198E-04 807.5379 286 -225.591902 0.151E-03 0.386996 0.123E-02 0.008678 0.197E-04 808.7474 288 -225.591930 0.151E-03 0.387247 0.123E-02 0.008681 0.197E-04 810.8884 290 -225.591920 0.150E-03 0.387166 0.122E-02 0.008680 0.196E-04 812.8170 292 -225.591932 0.148E-03 0.387274 0.121E-02 0.008682 0.193E-04 813.9248 293 -225.591926 0.148E-03 0.387239 0.121E-02 0.008681 0.192E-04 815.6447 294 -225.591918 0.147E-03 0.387190 0.120E-02 0.008679 0.192E-04 817.2662 297 -225.591922 0.146E-03 0.387205 0.119E-02 0.008680 0.190E-04 818.4784 298 -225.591905 0.146E-03 0.387058 0.120E-02 0.008678 0.191E-04 819.8234 299 -225.591915 0.146E-03 0.387137 0.119E-02 0.008679 0.190E-04 821.2148 302 -225.591905 0.146E-03 0.387041 0.119E-02 0.008678 0.189E-04 822.3863 304 -225.591899 0.145E-03 0.386986 0.118E-02 0.008678 0.188E-04 823.9749 306 -225.591900 0.144E-03 0.387023 0.118E-02 0.008677 0.187E-04 825.9361 307 -225.591893 0.144E-03 0.386983 0.118E-02 0.008676 0.187E-04 827.3855 308 -225.591889 0.143E-03 0.386948 0.117E-02 0.008676 0.187E-04 828.4092 310 -225.591874 0.140E-03 0.386848 0.115E-02 0.008673 0.181E-04 830.6181 312 -225.591869 0.139E-03 0.386819 0.114E-02 0.008673 0.180E-04 833.1803 316 -225.591888 0.139E-03 0.386973 0.114E-02 0.008675 0.180E-04 835.5758 317 -225.591896 0.139E-03 0.387053 0.114E-02 0.008676 0.179E-04 838.1565 318 -225.591899 0.138E-03 0.387072 0.113E-02 0.008677 0.179E-04 839.4659 322 -225.591907 0.137E-03 0.387153 0.113E-02 0.008677 0.178E-04 840.6259 324 -225.591906 0.137E-03 0.387140 0.113E-02 0.008677 0.178E-04 842.3422 327 -225.591891 0.137E-03 0.387034 0.112E-02 0.008675 0.177E-04 844.9872 329 -225.591900 0.136E-03 0.387090 0.112E-02 0.008676 0.177E-04 846.6340 331 -225.591898 0.136E-03 0.387069 0.111E-02 0.008676 0.176E-04 847.8522 335 -225.591861 0.134E-03 0.386796 0.110E-02 0.008671 0.174E-04 849.3743 338 -225.591851 0.133E-03 0.386720 0.109E-02 0.008670 0.173E-04 851.4636 342 -225.591869 0.133E-03 0.386835 0.109E-02 0.008673 0.173E-04 853.8603 344 -225.591869 0.132E-03 0.386831 0.108E-02 0.008672 0.172E-04 856.0542 346 -225.591895 0.133E-03 0.387047 0.109E-02 0.008676 0.173E-04 857.2113 348 -225.591884 0.132E-03 0.386950 0.108E-02 0.008675 0.172E-04 858.8980 350 -225.591886 0.132E-03 0.386956 0.108E-02 0.008675 0.171E-04 860.8662 351 -225.591886 0.131E-03 0.386958 0.108E-02 0.008675 0.170E-04 862.3445 356 -225.591897 0.130E-03 0.387021 0.106E-02 0.008677 0.169E-04 863.6466 357 -225.591908 0.130E-03 0.387116 0.107E-02 0.008678 0.169E-04 865.2842 359 -225.591910 0.130E-03 0.387132 0.106E-02 0.008678 0.168E-04 866.5872 360 -225.591911 0.129E-03 0.387147 0.106E-02 0.008678 0.168E-04 868.1266 363 -225.591907 0.128E-03 0.387123 0.105E-02 0.008678 0.166E-04 870.9362 367 -225.591903 0.128E-03 0.387096 0.104E-02 0.008677 0.166E-04 872.4118 369 -225.591895 0.127E-03 0.387050 0.104E-02 0.008676 0.165E-04 874.1760 371 -225.591901 0.127E-03 0.387101 0.104E-02 0.008677 0.165E-04 875.9516 373 -225.591904 0.126E-03 0.387126 0.103E-02 0.008677 0.164E-04 877.4871 374 -225.591899 0.124E-03 0.387070 0.101E-02 0.008677 0.162E-04 878.8126 378 -225.591897 0.123E-03 0.387066 0.101E-02 0.008676 0.161E-04 880.6218 380 -225.591891 0.123E-03 0.387006 0.100E-02 0.008675 0.161E-04 883.3143 382 -225.591873 0.123E-03 0.386864 0.100E-02 0.008673 0.161E-04 884.5920 384 -225.591869 0.123E-03 0.386831 0.100E-02 0.008673 0.160E-04 885.6205 386 -225.591862 0.122E-03 0.386765 0.998E-03 0.008672 0.160E-04 887.0312 387 -225.591861 0.122E-03 0.386762 0.995E-03 0.008672 0.159E-04 888.2298 388 -225.591857 0.122E-03 0.386729 0.993E-03 0.008671 0.159E-04 889.8381 392 -225.591854 0.121E-03 0.386732 0.987E-03 0.008670 0.158E-04 891.1984 393 -225.591861 0.121E-03 0.386768 0.985E-03 0.008671 0.158E-04 892.4962 395 -225.591862 0.121E-03 0.386764 0.981E-03 0.008672 0.158E-04 895.0176 399 -225.591855 0.119E-03 0.386683 0.973E-03 0.008671 0.156E-04 896.0962 401 -225.591857 0.119E-03 0.386691 0.970E-03 0.008672 0.156E-04 897.9859 403 -225.591874 0.117E-03 0.386827 0.961E-03 0.008674 0.152E-04 899.4077 405 -225.591884 0.117E-03 0.386896 0.958E-03 0.008675 0.152E-04 900.9604 406 -225.591879 0.117E-03 0.386852 0.956E-03 0.008675 0.152E-04 902.6732 411 -225.591893 0.116E-03 0.386938 0.949E-03 0.008677 0.151E-04 904.5019 413 -225.591896 0.116E-03 0.386969 0.945E-03 0.008677 0.150E-04 905.5898 415 -225.591899 0.115E-03 0.386992 0.941E-03 0.008678 0.150E-04 907.2621 418 -225.591896 0.114E-03 0.386954 0.935E-03 0.008678 0.149E-04 909.0293 421 -225.591888 0.114E-03 0.386897 0.930E-03 0.008677 0.148E-04 910.1423 422 -225.591885 0.114E-03 0.386866 0.929E-03 0.008676 0.148E-04 911.1752 423 -225.591882 0.113E-03 0.386846 0.927E-03 0.008676 0.147E-04 912.2420 426 -225.591898 0.113E-03 0.386970 0.926E-03 0.008678 0.147E-04 913.3959 428 -225.591897 0.113E-03 0.386957 0.922E-03 0.008678 0.147E-04 914.4804 430 -225.591895 0.112E-03 0.386945 0.918E-03 0.008677 0.146E-04 916.0930 431 -225.591896 0.112E-03 0.386948 0.916E-03 0.008678 0.146E-04 917.7580 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.678692453017681E-003 ------- .. >>>>> [ RES MEM : 3.478912 GB ] [ VIRT MEM : 13.580765 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3575.794551 s ] [ CPU TIME: 205770.358293 s ] <<<<< .. * Number of generators 655357 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.478592 GB ] [ VIRT MEM : 13.580296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3575.810457 s ] [ CPU TIME: 205770.374089 s ] <<<<< .. * Number of selectors 655357 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9260701606534248 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.53551721 # PT2 -0.05638016 0.00011128 # rPT2 -0.05589507 0.00011032 # # E+PT2 -225.59189737 0.00011128 # E+rPT2 -225.59141228 0.00011032 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 3.633952844531989E-003 E = -225.535517210429 Variance = 0.386917178801159 +/- 9.088159825087838E-004 PT norm = 9.315950006852591E-002 +/- 7.782843183878335E-005 PT2 = -5.638016250779430E-002 +/- 1.112801644530110E-004 rPT2 = -5.589506641672256E-002 +/- 1.103227076031391E-004 E+PT2 = -225.591897372937 +/- 1.112801644530110E-004 E+rPT2 = -225.591412276846 +/- 1.103227076031391E-004 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.145745687703 Vee = 238.737705332086 Vecp = 0.000000000000000E+000 T = 225.368173573975 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0648 -225.61029033 -0.0744 -225.61193087 -0.0867 -225.60974604 -0.1003 -225.61010164 -0.1177 -225.61019829 -0.1402 -225.60994405 -0.1684 -225.60924440 =========== =================== * Number of unique alpha determinants 113945 * Number of unique beta determinants 113970 .. >>>>> [ RES MEM : 4.114868 GB ] [ VIRT MEM : 14.312176 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3881.743469 s ] [ CPU TIME: 206451.095193 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) 2.434302072972059 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.5355172104 0.003634 0.181E-02 1 -225.5460123401 0.003312 0.122E-03 2 -225.5462042593 0.003323 0.989E-05 3 -225.5462313114 0.003340 0.151E-05 4 -225.5462361814 0.003344 0.256E-06 5 -225.5462370505 0.003344 0.409E-07 6 -225.5462371971 0.003345 0.699E-08 7 -225.5462372229 0.003346 0.124E-08 8 -225.5462372273 0.003346 0.216E-09 9 -225.5462372280 0.003346 0.341E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.397152 GB ] [ VIRT MEM : 15.881012 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6908.815482 s ] [ CPU TIME: 210767.638789 s ] <<<<< .. .. >>>>> [ RES MEM : 4.127701 GB ] [ VIRT MEM : 14.317036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6908.923709 s ] [ CPU TIME: 210781.490237 s ] <<<<< .. * Energy of state 1 -225.5462372279809 * S^2 of state 1 0.3345824697673297E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.114788 GB ] [ VIRT MEM : 14.317036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6919.316214 s ] [ CPU TIME: 210967.288939 s ] <<<<< .. * Number of generators 1310717 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.064377 GB ] [ VIRT MEM : 14.257240 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6920.062511 s ] [ CPU TIME: 211038.300826 s ] <<<<< .. * Number of selectors 1310717 * pt2_n_tasks_max 132 * PT2 Energy denominator -225.5462372279809 .. >>>>> [ RES MEM : 4.178425 GB ] [ VIRT MEM : 14.371822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6920.563034 s ] [ CPU TIME: 211097.417486 s ] <<<<< .. * Number of generators 1310717 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.178638 GB ] [ VIRT MEM : 14.371822 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6920.580297 s ] [ CPU TIME: 211097.434624 s ] <<<<< .. * Number of selectors 1310717 * pt2_n_tasks_max 132 * Number of tasks 1421324 * Number of fragmented tasks 7104 * Number of threads for PT2 128 * Memory (Gb) 25.15940151583403 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.593881 0.247E-02 0.332765 0.231E-01 0.007186 0.253E-03 391.5112 4 -225.593686 0.166E-02 0.332467 0.152E-01 0.007139 0.180E-03 458.0844 5 -225.592778 0.159E-02 0.324820 0.142E-01 0.007035 0.175E-03 512.9985 6 -225.593000 0.130E-02 0.325952 0.115E-01 0.007072 0.147E-03 566.5236 7 -225.593456 0.119E-02 0.329766 0.104E-01 0.007125 0.135E-03 596.3307 8 -225.592842 0.119E-02 0.325460 0.994E-02 0.007032 0.149E-03 644.9151 9 -225.593061 0.107E-02 0.328677 0.927E-02 0.007031 0.130E-03 690.2204 10 -225.593395 0.102E-02 0.331304 0.877E-02 0.007070 0.124E-03 702.5665 11 -225.593539 0.931E-03 0.332186 0.790E-02 0.007093 0.115E-03 713.0732 12 -225.593663 0.854E-03 0.333175 0.725E-02 0.007111 0.106E-03 736.1395 13 -225.593715 0.788E-03 0.333504 0.670E-02 0.007119 0.973E-04 747.6137 14 -225.593584 0.744E-03 0.332363 0.638E-02 0.007104 0.905E-04 775.5368 15 -225.593764 0.718E-03 0.334215 0.624E-02 0.007121 0.862E-04 794.2989 16 -225.594129 0.764E-03 0.338357 0.709E-02 0.007146 0.851E-04 798.7216 17 -225.594077 0.709E-03 0.338046 0.652E-02 0.007140 0.798E-04 806.2665 18 -225.594166 0.672E-03 0.338963 0.615E-02 0.007149 0.760E-04 823.2498 19 -225.594147 0.632E-03 0.338598 0.577E-02 0.007149 0.720E-04 849.1517 20 -225.594216 0.603E-03 0.339275 0.551E-02 0.007156 0.687E-04 876.4501 21 -225.594202 0.576E-03 0.338990 0.527E-02 0.007159 0.656E-04 881.6600 22 -225.594156 0.551E-03 0.338533 0.505E-02 0.007156 0.626E-04 893.0511 23 -225.594099 0.521E-03 0.337847 0.477E-02 0.007152 0.596E-04 901.6025 24 -225.594083 0.499E-03 0.337511 0.457E-02 0.007153 0.570E-04 918.4559 25 -225.593822 0.546E-03 0.335244 0.495E-02 0.007122 0.626E-04 928.0036 26 -225.593794 0.528E-03 0.335131 0.477E-02 0.007118 0.605E-04 934.0474 27 -225.593957 0.534E-03 0.336572 0.481E-02 0.007134 0.606E-04 959.2946 28 -225.594026 0.519E-03 0.337060 0.466E-02 0.007144 0.591E-04 980.9716 29 -225.594117 0.506E-03 0.337903 0.455E-02 0.007152 0.577E-04 997.8065 30 -225.594195 0.492E-03 0.338673 0.440E-02 0.007160 0.568E-04 1018.9529 31 -225.594239 0.482E-03 0.338998 0.427E-02 0.007166 0.561E-04 1026.4026 32 -225.594231 0.465E-03 0.339224 0.411E-02 0.007159 0.547E-04 1043.5746 33 -225.594055 0.484E-03 0.337735 0.425E-02 0.007137 0.574E-04 1053.0474 34 -225.594153 0.480E-03 0.338461 0.419E-02 0.007151 0.573E-04 1068.3276 35 -225.594206 0.468E-03 0.338761 0.408E-02 0.007159 0.558E-04 1076.1826 36 -225.594119 0.463E-03 0.338112 0.401E-02 0.007147 0.556E-04 1085.0747 37 -225.594060 0.451E-03 0.337477 0.391E-02 0.007142 0.543E-04 1093.9548 38 -225.594117 0.443E-03 0.337757 0.382E-02 0.007153 0.539E-04 1096.5967 39 -225.594138 0.436E-03 0.337983 0.373E-02 0.007154 0.537E-04 1105.0216 40 -225.594154 0.425E-03 0.338047 0.363E-02 0.007158 0.525E-04 1110.2429 41 -225.594212 0.415E-03 0.338619 0.354E-02 0.007163 0.515E-04 1122.7336 42 -225.594208 0.405E-03 0.338756 0.346E-02 0.007159 0.503E-04 1132.4805 43 -225.594177 0.397E-03 0.338307 0.341E-02 0.007158 0.492E-04 1146.0540 44 -225.594198 0.387E-03 0.338534 0.332E-02 0.007159 0.479E-04 1148.7006 45 -225.594265 0.384E-03 0.339048 0.328E-02 0.007169 0.479E-04 1155.3353 46 -225.594301 0.377E-03 0.339274 0.320E-02 0.007175 0.471E-04 1157.5819 47 -225.594343 0.371E-03 0.339637 0.316E-02 0.007180 0.464E-04 1168.9096 48 -225.594381 0.365E-03 0.339773 0.309E-02 0.007188 0.461E-04 1174.0893 49 -225.594489 0.370E-03 0.340763 0.310E-02 0.007201 0.474E-04 1180.3201 50 -225.594523 0.364E-03 0.341007 0.305E-02 0.007205 0.466E-04 1189.7418 51 -225.594583 0.362E-03 0.341426 0.302E-02 0.007214 0.465E-04 1196.7384 52 -225.594571 0.355E-03 0.341350 0.296E-02 0.007212 0.456E-04 1201.2065 53 -225.594546 0.348E-03 0.341206 0.290E-02 0.007207 0.448E-04 1203.3394 54 -225.594634 0.352E-03 0.341868 0.292E-02 0.007219 0.455E-04 1211.7551 55 -225.594613 0.346E-03 0.341650 0.287E-02 0.007217 0.447E-04 1216.9916 56 -225.594630 0.342E-03 0.341944 0.285E-02 0.007218 0.440E-04 1221.1110 58 -225.594548 0.335E-03 0.341190 0.281E-02 0.007208 0.429E-04 1228.7049 60 -225.594614 0.324E-03 0.341797 0.273E-02 0.007215 0.413E-04 1232.9566 61 -225.594642 0.320E-03 0.341999 0.269E-02 0.007219 0.408E-04 1237.4699 62 -225.594606 0.317E-03 0.341745 0.266E-02 0.007214 0.405E-04 1243.0671 63 -225.594657 0.316E-03 0.342284 0.268E-02 0.007217 0.399E-04 1252.3548 65 -225.594627 0.308E-03 0.341863 0.261E-02 0.007216 0.388E-04 1254.6018 67 -225.594644 0.300E-03 0.341997 0.255E-02 0.007219 0.378E-04 1260.5812 68 -225.594677 0.297E-03 0.342263 0.252E-02 0.007223 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0.342723 0.254E-02 0.007223 0.369E-04 1330.4247 84 -225.594695 0.293E-03 0.342668 0.250E-02 0.007222 0.366E-04 1335.9018 85 -225.594774 0.300E-03 0.343290 0.255E-02 0.007233 0.376E-04 1340.8354 86 -225.594769 0.297E-03 0.343249 0.252E-02 0.007232 0.372E-04 1346.6059 87 -225.594794 0.295E-03 0.343407 0.250E-02 0.007235 0.369E-04 1353.4972 89 -225.594761 0.291E-03 0.343146 0.247E-02 0.007231 0.364E-04 1358.5152 90 -225.594765 0.288E-03 0.343284 0.244E-02 0.007230 0.360E-04 1359.8374 91 -225.594754 0.285E-03 0.343164 0.242E-02 0.007229 0.356E-04 1367.4389 92 -225.594747 0.282E-03 0.342991 0.239E-02 0.007231 0.354E-04 1371.3972 93 -225.594755 0.279E-03 0.343025 0.236E-02 0.007232 0.350E-04 1375.8701 95 -225.594730 0.275E-03 0.342711 0.233E-02 0.007231 0.345E-04 1378.4848 96 -225.594748 0.273E-03 0.342906 0.231E-02 0.007232 0.342E-04 1382.2846 97 -225.594745 0.270E-03 0.342957 0.229E-02 0.007231 0.339E-04 1388.3912 98 -225.594715 0.269E-03 0.342724 0.228E-02 0.007227 0.338E-04 1390.8737 100 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0.151E-02 0.007266 0.231E-04 1766.6167 221 -225.594968 0.180E-03 0.344387 0.150E-02 0.007265 0.230E-04 1770.2635 223 -225.594927 0.176E-03 0.344041 0.147E-02 0.007260 0.225E-04 1771.8181 224 -225.594928 0.175E-03 0.344031 0.146E-02 0.007261 0.224E-04 1776.1962 226 -225.594919 0.174E-03 0.343938 0.145E-02 0.007260 0.224E-04 1779.4977 227 -225.594929 0.174E-03 0.344028 0.145E-02 0.007261 0.223E-04 1781.5974 228 -225.594931 0.173E-03 0.344024 0.144E-02 0.007262 0.222E-04 1785.9308 229 -225.594929 0.172E-03 0.344013 0.144E-02 0.007261 0.221E-04 1790.4659 231 -225.594910 0.171E-03 0.343851 0.143E-02 0.007259 0.220E-04 1794.6681 232 -225.594901 0.171E-03 0.343768 0.142E-02 0.007258 0.219E-04 1797.7431 234 -225.594896 0.171E-03 0.343714 0.143E-02 0.007258 0.219E-04 1801.2725 236 -225.594899 0.170E-03 0.343746 0.142E-02 0.007258 0.217E-04 1804.8446 239 -225.594889 0.169E-03 0.343695 0.141E-02 0.007256 0.216E-04 1807.3459 241 -225.594895 0.168E-03 0.343731 0.140E-02 0.007257 0.216E-04 1809.9170 242 -225.594893 0.168E-03 0.343715 0.140E-02 0.007257 0.215E-04 1812.3346 244 -225.594869 0.167E-03 0.343507 0.139E-02 0.007254 0.214E-04 1816.8053 245 -225.594878 0.167E-03 0.343600 0.139E-02 0.007255 0.213E-04 1818.7382 247 -225.594864 0.166E-03 0.343502 0.138E-02 0.007253 0.212E-04 1821.1888 248 -225.594869 0.165E-03 0.343551 0.138E-02 0.007253 0.211E-04 1824.5658 250 -225.594891 0.164E-03 0.343688 0.137E-02 0.007257 0.210E-04 1827.7054 251 -225.594876 0.164E-03 0.343556 0.137E-02 0.007255 0.210E-04 1831.6935 252 -225.594873 0.163E-03 0.343525 0.136E-02 0.007255 0.209E-04 1834.0347 253 -225.594866 0.163E-03 0.343485 0.136E-02 0.007254 0.208E-04 1835.2777 255 -225.594884 0.162E-03 0.343582 0.135E-02 0.007257 0.208E-04 1838.0695 257 -225.594879 0.161E-03 0.343555 0.134E-02 0.007256 0.207E-04 1841.8136 258 -225.594884 0.161E-03 0.343586 0.134E-02 0.007256 0.206E-04 1845.6489 259 -225.594878 0.160E-03 0.343557 0.133E-02 0.007255 0.206E-04 1848.0483 260 -225.594880 0.159E-03 0.343589 0.133E-02 0.007255 0.205E-04 1851.3122 262 -225.594875 0.159E-03 0.343526 0.132E-02 0.007255 0.204E-04 1852.9202 263 -225.594894 0.159E-03 0.343647 0.132E-02 0.007258 0.205E-04 1855.6243 264 -225.594895 0.158E-03 0.343648 0.132E-02 0.007258 0.204E-04 1860.2521 266 -225.594881 0.157E-03 0.343504 0.130E-02 0.007257 0.202E-04 1864.4109 267 -225.594877 0.156E-03 0.343469 0.130E-02 0.007257 0.201E-04 1866.0629 268 -225.594877 0.156E-03 0.343473 0.129E-02 0.007256 0.201E-04 1868.3824 270 -225.594879 0.154E-03 0.343486 0.128E-02 0.007257 0.199E-04 1874.1202 272 -225.594865 0.154E-03 0.343374 0.128E-02 0.007255 0.198E-04 1879.3009 275 -225.594877 0.152E-03 0.343478 0.126E-02 0.007256 0.196E-04 1882.3413 276 -225.594879 0.152E-03 0.343454 0.126E-02 0.007257 0.196E-04 1885.0787 277 -225.594860 0.152E-03 0.343309 0.126E-02 0.007255 0.196E-04 1887.2402 279 -225.594843 0.152E-03 0.343131 0.126E-02 0.007253 0.196E-04 1889.3517 280 -225.594837 0.151E-03 0.343085 0.126E-02 0.007252 0.195E-04 1890.5774 281 -225.594829 0.151E-03 0.343026 0.125E-02 0.007251 0.195E-04 1893.0493 283 -225.594842 0.150E-03 0.343103 0.125E-02 0.007253 0.194E-04 1894.1625 284 -225.594853 0.150E-03 0.343178 0.125E-02 0.007255 0.194E-04 1898.3308 286 -225.594878 0.149E-03 0.343411 0.124E-02 0.007258 0.191E-04 1899.7754 287 -225.594875 0.148E-03 0.343372 0.123E-02 0.007257 0.191E-04 1901.9831 288 -225.594881 0.148E-03 0.343416 0.123E-02 0.007258 0.190E-04 1905.0025 289 -225.594879 0.147E-03 0.343410 0.123E-02 0.007258 0.190E-04 1906.9326 290 -225.594880 0.147E-03 0.343432 0.122E-02 0.007257 0.189E-04 1909.4301 292 -225.594907 0.149E-03 0.343690 0.125E-02 0.007261 0.190E-04 1911.2734 293 -225.594919 0.149E-03 0.343770 0.125E-02 0.007262 0.191E-04 1915.1912 294 -225.594920 0.148E-03 0.343793 0.124E-02 0.007262 0.190E-04 1918.0178 296 -225.594930 0.148E-03 0.343875 0.124E-02 0.007263 0.189E-04 1919.9430 297 -225.594925 0.147E-03 0.343817 0.124E-02 0.007263 0.189E-04 1921.7268 298 -225.594916 0.147E-03 0.343764 0.123E-02 0.007262 0.189E-04 1923.8705 299 -225.594921 0.147E-03 0.343792 0.123E-02 0.007263 0.188E-04 1925.8151 300 -225.594922 0.146E-03 0.343793 0.122E-02 0.007263 0.188E-04 1927.2340 302 -225.594915 0.146E-03 0.343719 0.122E-02 0.007262 0.187E-04 1929.8512 303 -225.594924 0.146E-03 0.343776 0.122E-02 0.007263 0.187E-04 1930.9276 305 -225.594944 0.146E-03 0.343938 0.122E-02 0.007266 0.187E-04 1933.0209 306 -225.594947 0.145E-03 0.343941 0.121E-02 0.007267 0.187E-04 1935.3015 307 -225.594938 0.145E-03 0.343881 0.121E-02 0.007265 0.186E-04 1938.6103 308 -225.594938 0.145E-03 0.343866 0.121E-02 0.007266 0.186E-04 1941.0589 310 -225.594928 0.144E-03 0.343779 0.120E-02 0.007264 0.185E-04 1945.0414 311 -225.594936 0.144E-03 0.343833 0.120E-02 0.007266 0.185E-04 1948.1623 313 -225.594927 0.143E-03 0.343741 0.119E-02 0.007265 0.184E-04 1949.9270 314 -225.594929 0.143E-03 0.343751 0.119E-02 0.007265 0.184E-04 1951.8766 316 -225.594926 0.142E-03 0.343723 0.118E-02 0.007265 0.183E-04 1954.7334 317 -225.594915 0.142E-03 0.343626 0.118E-02 0.007263 0.182E-04 1958.6639 319 -225.594899 0.142E-03 0.343528 0.118E-02 0.007261 0.182E-04 1960.2957 320 -225.594901 0.141E-03 0.343530 0.118E-02 0.007262 0.182E-04 1962.4203 322 -225.594884 0.141E-03 0.343415 0.117E-02 0.007259 0.182E-04 1966.0767 324 -225.594878 0.140E-03 0.343364 0.117E-02 0.007258 0.181E-04 1968.3379 325 -225.594875 0.140E-03 0.343350 0.116E-02 0.007258 0.180E-04 1969.5397 327 -225.594864 0.139E-03 0.343270 0.116E-02 0.007256 0.179E-04 1970.7675 328 -225.594870 0.139E-03 0.343334 0.116E-02 0.007257 0.179E-04 1973.8266 329 -225.594856 0.139E-03 0.343218 0.116E-02 0.007255 0.179E-04 1976.2512 331 -225.594857 0.140E-03 0.343218 0.117E-02 0.007255 0.180E-04 1979.9358 333 -225.594849 0.140E-03 0.343137 0.117E-02 0.007254 0.180E-04 1981.8172 335 -225.594858 0.140E-03 0.343198 0.116E-02 0.007255 0.180E-04 1983.4335 338 -225.594850 0.139E-03 0.343144 0.116E-02 0.007254 0.179E-04 1984.5757 339 -225.594843 0.139E-03 0.343075 0.116E-02 0.007253 0.178E-04 1986.7202 340 -225.594852 0.139E-03 0.343141 0.115E-02 0.007255 0.178E-04 1987.8483 342 -225.594857 0.138E-03 0.343192 0.115E-02 0.007255 0.177E-04 1992.1790 344 -225.594857 0.137E-03 0.343214 0.114E-02 0.007255 0.176E-04 1998.0098 347 -225.594861 0.135E-03 0.343282 0.113E-02 0.007255 0.173E-04 1999.3640 348 -225.594868 0.135E-03 0.343354 0.113E-02 0.007256 0.173E-04 2000.4018 349 -225.594863 0.135E-03 0.343310 0.112E-02 0.007255 0.173E-04 2002.5742 350 -225.594871 0.134E-03 0.343393 0.112E-02 0.007256 0.172E-04 2006.5433 352 -225.594876 0.136E-03 0.343421 0.113E-02 0.007257 0.174E-04 2008.1973 356 -225.594896 0.136E-03 0.343567 0.114E-02 0.007259 0.174E-04 2010.4146 357 -225.594894 0.136E-03 0.343540 0.113E-02 0.007259 0.174E-04 2013.7214 359 -225.594883 0.135E-03 0.343443 0.113E-02 0.007258 0.173E-04 2016.7304 360 -225.594887 0.135E-03 0.343486 0.113E-02 0.007258 0.173E-04 2018.2977 361 -225.594887 0.135E-03 0.343491 0.113E-02 0.007258 0.173E-04 2021.1729 362 -225.594890 0.134E-03 0.343503 0.112E-02 0.007259 0.172E-04 2022.1990 363 -225.594888 0.134E-03 0.343504 0.112E-02 0.007258 0.172E-04 2023.4193 364 -225.594887 0.134E-03 0.343519 0.112E-02 0.007258 0.171E-04 2027.5236 367 -225.594890 0.133E-03 0.343528 0.111E-02 0.007258 0.170E-04 2028.6460 368 -225.594877 0.133E-03 0.343424 0.111E-02 0.007257 0.171E-04 2030.5459 370 -225.594893 0.133E-03 0.343550 0.111E-02 0.007259 0.171E-04 2031.7397 371 -225.594866 0.133E-03 0.343338 0.111E-02 0.007255 0.171E-04 2034.4747 372 -225.594863 0.133E-03 0.343317 0.110E-02 0.007255 0.170E-04 2037.3001 373 -225.594874 0.133E-03 0.343408 0.111E-02 0.007256 0.171E-04 2039.5639 374 -225.594873 0.132E-03 0.343403 0.110E-02 0.007256 0.170E-04 2040.9604 375 -225.594868 0.132E-03 0.343361 0.110E-02 0.007255 0.170E-04 2041.9673 378 -225.594857 0.131E-03 0.343271 0.109E-02 0.007254 0.169E-04 2045.1746 379 -225.594853 0.131E-03 0.343251 0.109E-02 0.007253 0.168E-04 2047.2369 380 -225.594856 0.131E-03 0.343266 0.109E-02 0.007254 0.168E-04 2048.9889 382 -225.594846 0.130E-03 0.343180 0.108E-02 0.007253 0.168E-04 2051.7072 383 -225.594856 0.130E-03 0.343255 0.108E-02 0.007254 0.168E-04 2052.8594 384 -225.594856 0.130E-03 0.343263 0.108E-02 0.007254 0.167E-04 2054.7156 385 -225.594839 0.131E-03 0.343121 0.109E-02 0.007252 0.168E-04 2056.0815 386 -225.594851 0.131E-03 0.343248 0.109E-02 0.007253 0.168E-04 2057.8435 387 -225.594845 0.131E-03 0.343197 0.109E-02 0.007252 0.168E-04 2060.3384 388 -225.594853 0.131E-03 0.343253 0.109E-02 0.007253 0.168E-04 2063.3076 392 -225.594862 0.130E-03 0.343340 0.108E-02 0.007254 0.167E-04 2065.8302 393 -225.594863 0.130E-03 0.343333 0.108E-02 0.007254 0.166E-04 2067.4435 394 -225.594865 0.129E-03 0.343355 0.108E-02 0.007255 0.166E-04 2070.0518 395 -225.594859 0.129E-03 0.343308 0.108E-02 0.007254 0.166E-04 2072.6774 397 -225.594808 0.127E-03 0.342900 0.106E-02 0.007247 0.162E-04 2073.7653 398 -225.594809 0.127E-03 0.342912 0.106E-02 0.007247 0.162E-04 2075.3238 400 -225.594809 0.126E-03 0.342906 0.106E-02 0.007247 0.162E-04 2076.8179 401 -225.594803 0.126E-03 0.342858 0.106E-02 0.007247 0.161E-04 2078.3905 402 -225.594795 0.126E-03 0.342792 0.105E-02 0.007246 0.161E-04 2079.9654 403 -225.594794 0.126E-03 0.342787 0.105E-02 0.007245 0.161E-04 2083.4057 405 -225.594795 0.125E-03 0.342795 0.105E-02 0.007246 0.160E-04 2084.8145 406 -225.594791 0.125E-03 0.342755 0.105E-02 0.007245 0.160E-04 2087.0822 409 -225.594795 0.124E-03 0.342815 0.104E-02 0.007245 0.159E-04 2089.9501 411 -225.594782 0.124E-03 0.342701 0.104E-02 0.007244 0.159E-04 2093.0100 413 -225.594786 0.124E-03 0.342726 0.103E-02 0.007244 0.158E-04 2094.4148 415 -225.594793 0.124E-03 0.342807 0.103E-02 0.007245 0.158E-04 2096.6265 417 -225.594800 0.123E-03 0.342850 0.103E-02 0.007246 0.158E-04 2097.9359 418 -225.594804 0.123E-03 0.342869 0.103E-02 0.007247 0.158E-04 2100.5720 420 -225.594804 0.123E-03 0.342864 0.102E-02 0.007247 0.157E-04 2102.0628 421 -225.594803 0.122E-03 0.342849 0.102E-02 0.007247 0.157E-04 2104.5045 422 -225.594805 0.122E-03 0.342875 0.102E-02 0.007247 0.156E-04 2106.5885 423 -225.594804 0.122E-03 0.342854 0.102E-02 0.007247 0.156E-04 2108.1925 425 -225.594833 0.121E-03 0.343076 0.101E-02 0.007251 0.154E-04 2110.1089 427 -225.594831 0.120E-03 0.343056 0.100E-02 0.007251 0.153E-04 2112.2951 428 -225.594837 0.120E-03 0.343107 0.100E-02 0.007251 0.153E-04 2113.3095 430 -225.594832 0.119E-03 0.343092 0.999E-03 0.007251 0.153E-04 2116.6310 432 -225.594855 0.120E-03 0.343244 0.100E-02 0.007254 0.154E-04 2119.7033 435 -225.594849 0.120E-03 0.343187 0.997E-03 0.007253 0.153E-04 2120.7230 436 -225.594856 0.120E-03 0.343237 0.996E-03 0.007255 0.153E-04 2122.5627 437 -225.594858 0.119E-03 0.343240 0.993E-03 0.007255 0.153E-04 2123.8240 438 -225.594862 0.119E-03 0.343273 0.992E-03 0.007255 0.153E-04 2124.8484 440 -225.594852 0.119E-03 0.343204 0.988E-03 0.007254 0.152E-04 2127.0013 441 -225.594852 0.118E-03 0.343205 0.986E-03 0.007254 0.152E-04 2128.2092 442 -225.594858 0.118E-03 0.343250 0.985E-03 0.007255 0.152E-04 2129.7457 444 -225.594854 0.118E-03 0.343207 0.981E-03 0.007254 0.151E-04 2131.5510 446 -225.594866 0.118E-03 0.343296 0.981E-03 0.007256 0.152E-04 2133.4182 450 -225.594857 0.117E-03 0.343254 0.973E-03 0.007254 0.151E-04 2136.0123 452 -225.594853 0.117E-03 0.343239 0.969E-03 0.007254 0.150E-04 2137.9247 453 -225.594857 0.117E-03 0.343274 0.967E-03 0.007254 0.150E-04 2139.3979 454 -225.594862 0.114E-03 0.343328 0.949E-03 0.007255 0.146E-04 2140.9809 455 -225.594863 0.114E-03 0.343322 0.947E-03 0.007255 0.146E-04 2143.9612 457 -225.594855 0.113E-03 0.343252 0.944E-03 0.007254 0.146E-04 2145.0519 459 -225.594847 0.113E-03 0.343180 0.942E-03 0.007253 0.145E-04 2146.3997 461 -225.594852 0.113E-03 0.343202 0.938E-03 0.007254 0.145E-04 2147.5142 462 -225.594849 0.112E-03 0.343177 0.936E-03 0.007254 0.145E-04 2149.7521 466 -225.594857 0.112E-03 0.343270 0.931E-03 0.007254 0.144E-04 2151.7715 468 -225.594853 0.111E-03 0.343243 0.928E-03 0.007253 0.143E-04 2153.1741 471 -225.594867 0.111E-03 0.343373 0.928E-03 0.007255 0.143E-04 2154.2941 472 -225.594867 0.111E-03 0.343367 0.926E-03 0.007255 0.143E-04 2155.7663 473 -225.594875 0.111E-03 0.343424 0.926E-03 0.007256 0.143E-04 2157.4846 474 -225.594871 0.111E-03 0.343386 0.925E-03 0.007256 0.143E-04 2159.8696 475 -225.594863 0.111E-03 0.343324 0.925E-03 0.007255 0.143E-04 2160.9692 479 -225.594865 0.110E-03 0.343340 0.920E-03 0.007255 0.142E-04 2163.4776 481 -225.594865 0.110E-03 0.343342 0.917E-03 0.007255 0.141E-04 2165.7631 483 -225.594878 0.110E-03 0.343484 0.920E-03 0.007256 0.141E-04 2171.8217 488 -225.594864 0.109E-03 0.343357 0.915E-03 0.007255 0.140E-04 2173.6391 489 -225.594863 0.109E-03 0.343350 0.913E-03 0.007255 0.140E-04 2176.0716 491 -225.594864 0.109E-03 0.343352 0.909E-03 0.007255 0.139E-04 2178.9265 493 -225.594850 0.109E-03 0.343222 0.910E-03 0.007253 0.139E-04 2180.5444 495 -225.594844 0.109E-03 0.343169 0.908E-03 0.007252 0.139E-04 2183.1461 497 -225.594839 0.108E-03 0.343152 0.906E-03 0.007252 0.139E-04 2186.7625 502 -225.594832 0.108E-03 0.343076 0.903E-03 0.007251 0.139E-04 2188.3763 504 -225.594829 0.108E-03 0.343046 0.899E-03 0.007250 0.138E-04 2189.8449 506 -225.594826 0.107E-03 0.343018 0.898E-03 0.007250 0.138E-04 2191.4477 508 -225.594835 0.107E-03 0.343100 0.896E-03 0.007251 0.137E-04 2192.7447 511 -225.594827 0.107E-03 0.343046 0.893E-03 0.007250 0.137E-04 2194.8673 513 -225.594832 0.106E-03 0.343076 0.889E-03 0.007251 0.137E-04 2196.3155 515 -225.594833 0.107E-03 0.343085 0.897E-03 0.007251 0.138E-04 2199.0196 518 -225.594819 0.107E-03 0.342979 0.894E-03 0.007249 0.137E-04 2200.4945 521 -225.594830 0.107E-03 0.343053 0.891E-03 0.007250 0.137E-04 2201.8957 523 -225.594828 0.106E-03 0.343049 0.888E-03 0.007250 0.137E-04 2203.5997 525 -225.594820 0.106E-03 0.342990 0.886E-03 0.007249 0.136E-04 2205.0977 528 -225.594818 0.106E-03 0.342945 0.881E-03 0.007249 0.136E-04 2207.8487 530 -225.594817 0.105E-03 0.342946 0.879E-03 0.007249 0.135E-04 2209.2781 531 -225.594822 0.105E-03 0.342967 0.877E-03 0.007250 0.135E-04 2211.3071 534 -225.594817 0.105E-03 0.342944 0.873E-03 0.007249 0.135E-04 2214.8964 537 -225.594813 0.104E-03 0.342930 0.870E-03 0.007248 0.134E-04 2216.9078 539 -225.594809 0.104E-03 0.342915 0.868E-03 0.007248 0.134E-04 2219.3499 541 -225.594803 0.104E-03 0.342870 0.865E-03 0.007247 0.133E-04 2221.1760 542 -225.594812 0.104E-03 0.342950 0.867E-03 0.007248 0.133E-04 2222.5050 544 -225.594788 0.104E-03 0.342768 0.867E-03 0.007244 0.133E-04 2224.1300 545 -225.594794 0.104E-03 0.342831 0.868E-03 0.007245 0.132E-04 2226.1716 547 -225.594790 0.103E-03 0.342802 0.865E-03 0.007245 0.132E-04 2227.4982 548 -225.594788 0.103E-03 0.342779 0.864E-03 0.007244 0.132E-04 2229.4583 550 -225.594788 0.103E-03 0.342778 0.862E-03 0.007244 0.131E-04 2230.6193 552 -225.594787 0.102E-03 0.342780 0.859E-03 0.007244 0.131E-04 2232.1906 554 -225.594784 0.102E-03 0.342754 0.856E-03 0.007244 0.131E-04 2233.8680 555 -225.594792 0.102E-03 0.342819 0.857E-03 0.007245 0.131E-04 2235.2550 557 -225.594797 0.102E-03 0.342874 0.855E-03 0.007245 0.130E-04 2238.2420 559 -225.594790 0.102E-03 0.342825 0.853E-03 0.007244 0.130E-04 2240.1426 562 -225.594808 0.102E-03 0.342961 0.853E-03 0.007246 0.130E-04 2242.0375 563 -225.594807 0.102E-03 0.342959 0.852E-03 0.007246 0.130E-04 2244.3584 565 -225.594811 0.101E-03 0.342992 0.849E-03 0.007247 0.129E-04 2246.6441 566 -225.594820 0.101E-03 0.343055 0.850E-03 0.007248 0.130E-04 2247.8176 568 -225.594818 0.101E-03 0.343050 0.847E-03 0.007248 0.129E-04 2249.8320 569 -225.594826 0.101E-03 0.343118 0.849E-03 0.007249 0.129E-04 2250.9633 570 -225.594822 0.101E-03 0.343086 0.848E-03 0.007248 0.129E-04 2252.7079 573 -225.594806 0.101E-03 0.342957 0.848E-03 0.007246 0.129E-04 2255.5968 576 -225.594801 0.101E-03 0.342919 0.846E-03 0.007245 0.129E-04 2258.5326 577 -225.594798 0.101E-03 0.342889 0.846E-03 0.007245 0.129E-04 2261.0025 583 -225.594780 0.101E-03 0.342754 0.843E-03 0.007243 0.129E-04 2264.0677 585 -225.594774 0.100E-03 0.342705 0.841E-03 0.007242 0.128E-04 2266.7095 586 -225.594780 0.100E-03 0.342755 0.841E-03 0.007243 0.128E-04 2268.8319 591 -225.594778 0.997E-04 0.342726 0.835E-03 0.007242 0.128E-04 2271.3227 593 -225.594786 0.987E-04 0.342801 0.827E-03 0.007243 0.126E-04 2273.8529 595 -225.594798 0.987E-04 0.342912 0.828E-03 0.007244 0.126E-04 2276.2423 599 -225.594799 0.981E-04 0.342910 0.823E-03 0.007245 0.125E-04 2278.5969 601 -225.594797 0.978E-04 0.342891 0.820E-03 0.007245 0.125E-04 2280.2331 602 -225.594803 0.978E-04 0.342939 0.820E-03 0.007245 0.125E-04 2282.8959 606 -225.594802 0.974E-04 0.342935 0.817E-03 0.007245 0.124E-04 2285.5494 608 -225.594809 0.979E-04 0.342982 0.820E-03 0.007246 0.125E-04 2287.7988 611 -225.594802 0.977E-04 0.342933 0.817E-03 0.007245 0.125E-04 2290.2420 612 -225.594799 0.976E-04 0.342903 0.816E-03 0.007245 0.125E-04 2292.3396 616 -225.594786 0.973E-04 0.342806 0.813E-03 0.007243 0.125E-04 2294.3338 618 -225.594781 0.970E-04 0.342770 0.811E-03 0.007243 0.124E-04 2295.7075 619 -225.594784 0.969E-04 0.342800 0.811E-03 0.007243 0.124E-04 2298.8064 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 7.243244933308069E-003 ------- .. >>>>> [ RES MEM : 3.464779 GB ] [ VIRT MEM : 13.601513 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9226.819212 s ] [ CPU TIME: 504378.077021 s ] <<<<< .. * Number of generators 1310717 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.464592 GB ] [ VIRT MEM : 13.602005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9226.851350 s ] [ CPU TIME: 504378.108997 s ] <<<<< .. * Number of selectors 1310717 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9365015067041360 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.54623723 # PT2 -0.04854963 0.00009694 # rPT2 -0.04820050 0.00009624 # # E+PT2 -225.59478686 0.00009694 # E+rPT2 -225.59443773 0.00009624 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 3.345824697673297E-003 E = -225.546237227981 Variance = 0.342823591125503 +/- 8.109989646819470E-004 PT norm = 8.510725546807434E-002 +/- 7.292939362597400E-005 PT2 = -4.854962886524784E-002 +/- 9.693645866615452E-005 rPT2 = -4.820050083181490E-002 +/- 9.623937331302025E-005 E+PT2 = -225.594786856846 +/- 9.693645866615452E-005 E+rPT2 = -225.594437728813 +/- 9.623937331302025E-005 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.146733825713 Vee = 238.709625390729 Vecp = 0.000000000000000E+000 T = 225.386521635790 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0559 -225.61338984 -0.0648 -225.61184175 -0.0744 -225.61221807 -0.0867 -225.61066897 -0.1003 -225.61065899 -0.1177 -225.61058560 -0.1402 -225.61028978 =========== =================== * Number of unique alpha determinants 191851 * Number of unique beta determinants 191828 .. >>>>> [ RES MEM : 3.979706 GB ] [ VIRT MEM : 14.111588 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10103.441070 s ] [ CPU TIME: 505662.337075 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) 4.679031804203987 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.5462372280 0.003346 0.156E-02 1 -225.5556826177 0.002986 0.155E-03 2 -225.5558729581 0.002999 0.123E-04 3 -225.5559024249 0.003013 0.146E-05 4 -225.5559076523 0.003014 0.292E-06 5 -225.5559087210 0.003011 0.477E-07 6 -225.5559089032 0.003010 0.921E-08 7 -225.5559089366 0.003010 0.187E-08 8 -225.5559089431 0.003010 0.358E-09 9 -225.5559089443 0.003010 0.676E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 6.974174 GB ] [ VIRT MEM : 17.682396 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18882.127368 s ] [ CPU TIME: 516542.074074 s ] <<<<< .. .. >>>>> [ RES MEM : 4.435139 GB ] [ VIRT MEM : 14.555920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18882.344605 s ] [ CPU TIME: 516560.744507 s ] <<<<< .. * Energy of state 1 -225.5559089442985 * S^2 of state 1 0.3010483847199472E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.421108 GB ] [ VIRT MEM : 14.555920 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18900.431039 s ] [ CPU TIME: 516751.562227 s ] <<<<< .. * Number of generators 2621432 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.966938 GB ] [ VIRT MEM : 14.086647 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18901.994884 s ] [ CPU TIME: 516857.772311 s ] <<<<< .. * Number of selectors 2621432 * pt2_n_tasks_max 263 * PT2 Energy denominator -225.5559089442985 .. >>>>> [ RES MEM : 4.280014 GB ] [ VIRT MEM : 14.400131 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18902.991721 s ] [ CPU TIME: 516951.847636 s ] <<<<< .. * Number of generators 2621432 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.280014 GB ] [ VIRT MEM : 14.400131 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18903.024720 s ] [ CPU TIME: 516951.880508 s ] <<<<< .. * Number of selectors 2621432 * pt2_n_tasks_max 263 * Number of tasks 2811938 * Number of fragmented tasks 7464 * Number of threads for PT2 128 * Memory (Gb) 32.34714168548584 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.596490 0.279E-02 0.290842 0.237E-01 0.005944 0.355E-03 1955.3601 4 -225.597555 0.221E-02 0.302374 0.203E-01 0.006024 0.255E-03 2309.1492 5 -225.597005 0.178E-02 0.298465 0.160E-01 0.005948 0.210E-03 2584.2211 6 -225.597048 0.143E-02 0.299273 0.129E-01 0.005943 0.168E-03 2847.1395 7 -225.597179 0.121E-02 0.299548 0.108E-01 0.005973 0.145E-03 2993.2021 8 -225.597507 0.109E-02 0.303733 0.102E-01 0.005992 0.126E-03 3241.4160 9 -225.597274 0.980E-03 0.302572 0.903E-02 0.005953 0.117E-03 3466.8918 10 -225.597116 0.884E-03 0.300365 0.828E-02 0.005948 0.104E-03 3505.5440 11 -225.597098 0.797E-03 0.300241 0.748E-02 0.005946 0.933E-04 3544.0774 12 -225.596913 0.746E-03 0.299039 0.691E-02 0.005916 0.886E-04 3636.2278 13 -225.596821 0.693E-03 0.297775 0.649E-02 0.005914 0.815E-04 3686.2793 14 -225.597026 0.672E-03 0.299580 0.628E-02 0.005943 0.805E-04 3803.4926 15 -225.597223 0.660E-03 0.301371 0.614E-02 0.005963 0.782E-04 3890.5012 16 -225.597263 0.619E-03 0.301355 0.573E-02 0.005972 0.739E-04 3911.0612 17 -225.597424 0.605E-03 0.302049 0.541E-02 0.006003 0.770E-04 3949.1720 18 -225.597436 0.572E-03 0.302265 0.511E-02 0.006004 0.726E-04 4011.2493 19 -225.597427 0.539E-03 0.302265 0.480E-02 0.006001 0.685E-04 4115.8121 20 -225.597610 0.547E-03 0.303825 0.488E-02 0.006023 0.683E-04 4248.7371 21 -225.597597 0.515E-03 0.303825 0.459E-02 0.006019 0.649E-04 4272.9583 22 -225.597559 0.492E-03 0.303252 0.441E-02 0.006019 0.619E-04 4314.3816 23 -225.597720 0.499E-03 0.304777 0.450E-02 0.006037 0.618E-04 4355.6464 24 -225.597718 0.477E-03 0.304677 0.431E-02 0.006037 0.592E-04 4416.7214 25 -225.597808 0.466E-03 0.305662 0.425E-02 0.006045 0.572E-04 4459.6810 26 -225.597752 0.454E-03 0.305144 0.413E-02 0.006038 0.555E-04 4486.2084 27 -225.597924 0.470E-03 0.306795 0.431E-02 0.006057 0.569E-04 4589.9232 28 -225.597848 0.459E-03 0.305852 0.426E-02 0.006054 0.549E-04 4675.6544 29 -225.597732 0.455E-03 0.305009 0.417E-02 0.006038 0.551E-04 4740.9813 30 -225.597963 0.496E-03 0.307098 0.452E-02 0.006065 0.598E-04 4834.6870 31 -225.597902 0.484E-03 0.306663 0.437E-02 0.006055 0.588E-04 4873.9587 32 -225.597848 0.471E-03 0.306160 0.426E-02 0.006049 0.573E-04 4946.6238 33 -225.597736 0.470E-03 0.305097 0.427E-02 0.006038 0.567E-04 4984.6105 34 -225.597615 0.469E-03 0.304068 0.422E-02 0.006024 0.569E-04 5049.6534 35 -225.597535 0.462E-03 0.303224 0.419E-02 0.006017 0.557E-04 5083.7316 36 -225.597572 0.450E-03 0.303863 0.411E-02 0.006016 0.540E-04 5121.3356 37 -225.597562 0.438E-03 0.303592 0.401E-02 0.006017 0.525E-04 5141.8027 38 -225.597749 0.465E-03 0.305078 0.417E-02 0.006041 0.562E-04 5158.7300 39 -225.597704 0.455E-03 0.304711 0.408E-02 0.006034 0.551E-04 5181.8931 40 -225.597679 0.443E-03 0.304643 0.398E-02 0.006029 0.534E-04 5208.5707 41 -225.597607 0.438E-03 0.304092 0.392E-02 0.006019 0.530E-04 5254.6203 42 -225.597541 0.433E-03 0.303578 0.386E-02 0.006009 0.526E-04 5299.6060 43 -225.597511 0.421E-03 0.303230 0.377E-02 0.006007 0.512E-04 5343.3229 44 -225.597549 0.413E-03 0.303384 0.368E-02 0.006014 0.505E-04 5349.7229 45 -225.597524 0.405E-03 0.303283 0.360E-02 0.006008 0.496E-04 5378.1642 46 -225.597444 0.404E-03 0.302617 0.358E-02 0.005998 0.495E-04 5386.6319 47 -225.597347 0.407E-03 0.301698 0.362E-02 0.005988 0.495E-04 5430.2387 48 -225.597352 0.399E-03 0.301848 0.354E-02 0.005987 0.488E-04 5455.4756 49 -225.597332 0.392E-03 0.301703 0.347E-02 0.005984 0.479E-04 5472.9549 50 -225.597358 0.387E-03 0.302155 0.344E-02 0.005983 0.472E-04 5512.7709 51 -225.597348 0.379E-03 0.302097 0.338E-02 0.005981 0.463E-04 5540.5175 52 -225.597389 0.374E-03 0.302375 0.332E-02 0.005987 0.458E-04 5569.7053 53 -225.597385 0.365E-03 0.302245 0.325E-02 0.005988 0.446E-04 5584.2727 54 -225.597360 0.359E-03 0.302029 0.319E-02 0.005985 0.439E-04 5616.1099 55 -225.597337 0.353E-03 0.301924 0.314E-02 0.005981 0.433E-04 5642.7763 56 -225.597347 0.347E-03 0.302008 0.308E-02 0.005982 0.426E-04 5653.8750 57 -225.597368 0.339E-03 0.302236 0.300E-02 0.005983 0.418E-04 5657.6177 58 -225.597423 0.338E-03 0.302561 0.297E-02 0.005993 0.422E-04 5698.4425 60 -225.597291 0.347E-03 0.301471 0.301E-02 0.005976 0.436E-04 5716.7335 61 -225.597356 0.347E-03 0.301913 0.298E-02 0.005985 0.441E-04 5742.0410 62 -225.597304 0.345E-03 0.301390 0.298E-02 0.005981 0.436E-04 5762.6424 63 -225.597298 0.340E-03 0.301294 0.293E-02 0.005981 0.429E-04 5798.4666 64 -225.597272 0.338E-03 0.301161 0.292E-02 0.005976 0.426E-04 5804.0689 65 -225.597323 0.336E-03 0.301657 0.291E-02 0.005981 0.422E-04 5813.9673 66 -225.597306 0.332E-03 0.301520 0.287E-02 0.005979 0.416E-04 5816.4118 67 -225.597341 0.328E-03 0.301843 0.285E-02 0.005983 0.412E-04 5830.1566 68 -225.597441 0.339E-03 0.302753 0.295E-02 0.005994 0.421E-04 5854.6348 69 -225.597423 0.334E-03 0.302567 0.291E-02 0.005992 0.415E-04 5882.4114 70 -225.597439 0.330E-03 0.302581 0.287E-02 0.005996 0.411E-04 5886.1304 71 -225.597435 0.326E-03 0.302517 0.285E-02 0.005996 0.405E-04 5916.4412 72 -225.597501 0.328E-03 0.303046 0.286E-02 0.006004 0.409E-04 5918.8148 73 -225.597467 0.326E-03 0.302827 0.283E-02 0.005999 0.406E-04 5931.8093 74 -225.597423 0.324E-03 0.302424 0.282E-02 0.005994 0.404E-04 5969.1627 75 -225.597405 0.320E-03 0.302283 0.279E-02 0.005992 0.399E-04 5982.2796 76 -225.597402 0.316E-03 0.302196 0.275E-02 0.005993 0.394E-04 5996.3348 77 -225.597394 0.312E-03 0.302139 0.271E-02 0.005992 0.389E-04 6030.8299 78 -225.597388 0.308E-03 0.302084 0.268E-02 0.005991 0.384E-04 6059.4467 79 -225.597398 0.304E-03 0.302219 0.265E-02 0.005991 0.379E-04 6062.2619 80 -225.597390 0.302E-03 0.302050 0.263E-02 0.005992 0.374E-04 6100.9585 81 -225.597369 0.299E-03 0.301802 0.261E-02 0.005991 0.369E-04 6110.3926 82 -225.597357 0.295E-03 0.301671 0.258E-02 0.005990 0.365E-04 6129.8396 83 -225.597345 0.292E-03 0.301537 0.255E-02 0.005989 0.360E-04 6132.5608 84 -225.597373 0.290E-03 0.301800 0.253E-02 0.005992 0.357E-04 6160.9277 85 -225.597396 0.286E-03 0.301923 0.249E-02 0.005995 0.353E-04 6182.7834 86 -225.597333 0.289E-03 0.301335 0.253E-02 0.005989 0.356E-04 6211.7867 87 -225.597309 0.287E-03 0.301104 0.252E-02 0.005986 0.353E-04 6242.3071 89 -225.597281 0.282E-03 0.300826 0.247E-02 0.005984 0.347E-04 6263.0310 90 -225.597260 0.280E-03 0.300655 0.245E-02 0.005981 0.345E-04 6268.8028 91 -225.597229 0.279E-03 0.300380 0.244E-02 0.005977 0.343E-04 6302.7092 92 -225.597229 0.274E-03 0.300377 0.238E-02 0.005977 0.339E-04 6319.1633 93 -225.597210 0.271E-03 0.300208 0.236E-02 0.005975 0.336E-04 6340.9921 94 -225.597250 0.271E-03 0.300536 0.236E-02 0.005980 0.336E-04 6342.6881 95 -225.597289 0.271E-03 0.300866 0.236E-02 0.005984 0.336E-04 6354.8591 96 -225.597306 0.269E-03 0.301042 0.234E-02 0.005986 0.332E-04 6373.4925 97 -225.597327 0.267E-03 0.301202 0.232E-02 0.005989 0.330E-04 6402.4864 98 -225.597335 0.265E-03 0.301226 0.230E-02 0.005991 0.327E-04 6413.4729 100 -225.597370 0.262E-03 0.301545 0.228E-02 0.005994 0.324E-04 6431.6003 101 -225.597407 0.262E-03 0.301750 0.227E-02 0.006000 0.324E-04 6442.5785 103 -225.597336 0.262E-03 0.301204 0.226E-02 0.005991 0.327E-04 6473.7690 104 -225.597304 0.262E-03 0.300909 0.226E-02 0.005987 0.326E-04 6510.6658 105 -225.597317 0.260E-03 0.301101 0.225E-02 0.005988 0.323E-04 6542.0494 107 -225.597285 0.257E-03 0.300887 0.222E-02 0.005983 0.320E-04 6550.3313 108 -225.597323 0.258E-03 0.301287 0.224E-02 0.005987 0.320E-04 6555.2630 109 -225.597325 0.255E-03 0.301265 0.222E-02 0.005988 0.317E-04 6571.5379 110 -225.597334 0.253E-03 0.301341 0.220E-02 0.005989 0.314E-04 6585.5841 111 -225.597311 0.252E-03 0.301163 0.218E-02 0.005986 0.313E-04 6607.8908 112 -225.597289 0.251E-03 0.300928 0.217E-02 0.005984 0.313E-04 6616.4923 113 -225.597276 0.249E-03 0.300836 0.215E-02 0.005982 0.311E-04 6643.0515 114 -225.597288 0.247E-03 0.300914 0.214E-02 0.005984 0.309E-04 6665.1535 115 -225.597325 0.248E-03 0.301172 0.213E-02 0.005989 0.311E-04 6685.7238 117 -225.597361 0.246E-03 0.301487 0.212E-02 0.005993 0.307E-04 6689.1124 118 -225.597362 0.244E-03 0.301503 0.211E-02 0.005993 0.305E-04 6702.0275 119 -225.597354 0.242E-03 0.301439 0.209E-02 0.005992 0.302E-04 6709.4177 120 -225.597335 0.241E-03 0.301316 0.208E-02 0.005989 0.301E-04 6742.1339 122 -225.597362 0.237E-03 0.301440 0.203E-02 0.005994 0.298E-04 6763.6008 123 -225.597371 0.235E-03 0.301527 0.202E-02 0.005996 0.296E-04 6799.1359 124 -225.597346 0.235E-03 0.301285 0.202E-02 0.005993 0.294E-04 6828.5013 125 -225.597377 0.235E-03 0.301496 0.201E-02 0.005998 0.295E-04 6856.1760 126 -225.597361 0.233E-03 0.301359 0.200E-02 0.005996 0.294E-04 6884.9657 127 -225.597336 0.233E-03 0.301150 0.200E-02 0.005993 0.293E-04 6888.9288 128 -225.597355 0.232E-03 0.301252 0.198E-02 0.005996 0.293E-04 6916.3809 129 -225.597322 0.233E-03 0.301045 0.198E-02 0.005991 0.295E-04 6926.5408 131 -225.597249 0.234E-03 0.300499 0.199E-02 0.005980 0.297E-04 6944.2096 132 -225.597251 0.233E-03 0.300432 0.198E-02 0.005982 0.295E-04 6947.7755 133 -225.597276 0.232E-03 0.300624 0.197E-02 0.005986 0.295E-04 6954.3802 134 -225.597293 0.231E-03 0.300827 0.197E-02 0.005987 0.293E-04 6968.7513 135 -225.597320 0.231E-03 0.301111 0.197E-02 0.005990 0.292E-04 6976.8240 136 -225.597314 0.229E-03 0.301066 0.196E-02 0.005988 0.290E-04 7000.3670 137 -225.597314 0.228E-03 0.301054 0.194E-02 0.005989 0.288E-04 7029.1298 138 -225.597313 0.226E-03 0.301002 0.193E-02 0.005989 0.286E-04 7052.4230 139 -225.597360 0.230E-03 0.301377 0.196E-02 0.005996 0.290E-04 7054.0738 140 -225.597364 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11330.8102 831 -225.597133 0.919E-04 0.299152 0.792E-03 0.005973 0.114E-04 11332.5117 832 -225.597140 0.921E-04 0.299215 0.794E-03 0.005974 0.114E-04 11339.5491 833 -225.597147 0.898E-04 0.299272 0.776E-03 0.005975 0.111E-04 11345.1586 835 -225.597156 0.899E-04 0.299355 0.777E-03 0.005976 0.111E-04 11351.7508 836 -225.597157 0.898E-04 0.299362 0.776E-03 0.005976 0.111E-04 11352.8596 837 -225.597155 0.897E-04 0.299355 0.775E-03 0.005975 0.111E-04 11360.3934 841 -225.597150 0.894E-04 0.299300 0.773E-03 0.005975 0.111E-04 11362.3863 842 -225.597151 0.893E-04 0.299301 0.772E-03 0.005975 0.111E-04 11364.4362 843 -225.597147 0.893E-04 0.299267 0.772E-03 0.005975 0.111E-04 11366.9732 844 -225.597143 0.892E-04 0.299232 0.771E-03 0.005974 0.111E-04 11368.8774 845 -225.597145 0.892E-04 0.299255 0.771E-03 0.005974 0.111E-04 11373.7139 847 -225.597141 0.890E-04 0.299209 0.770E-03 0.005974 0.110E-04 11376.7829 849 -225.597142 0.889E-04 0.299228 0.769E-03 0.005974 0.110E-04 11382.7070 850 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0.299488 0.762E-03 0.005978 0.109E-04 11439.2638 875 -225.597172 0.882E-04 0.299461 0.761E-03 0.005978 0.109E-04 11440.2761 876 -225.597171 0.881E-04 0.299461 0.760E-03 0.005978 0.109E-04 11442.6500 877 -225.597167 0.881E-04 0.299425 0.760E-03 0.005977 0.109E-04 11451.1380 880 -225.597166 0.879E-04 0.299413 0.759E-03 0.005977 0.109E-04 11454.2672 881 -225.597168 0.878E-04 0.299417 0.758E-03 0.005977 0.109E-04 11456.6033 882 -225.597164 0.878E-04 0.299384 0.758E-03 0.005977 0.109E-04 11458.2668 883 -225.597164 0.877E-04 0.299377 0.757E-03 0.005977 0.109E-04 11465.1433 885 -225.597162 0.875E-04 0.299350 0.756E-03 0.005977 0.109E-04 11470.0144 887 -225.597171 0.877E-04 0.299443 0.758E-03 0.005978 0.109E-04 11481.1886 889 -225.597168 0.875E-04 0.299411 0.756E-03 0.005977 0.109E-04 11485.8659 891 -225.597167 0.874E-04 0.299417 0.755E-03 0.005977 0.108E-04 11488.4750 892 -225.597173 0.874E-04 0.299462 0.755E-03 0.005978 0.108E-04 11495.6544 894 -225.597168 0.873E-04 0.299422 0.754E-03 0.005977 0.108E-04 11499.8050 895 -225.597168 0.872E-04 0.299422 0.753E-03 0.005977 0.108E-04 11502.3941 896 -225.597165 0.872E-04 0.299398 0.753E-03 0.005977 0.108E-04 11510.9889 899 -225.597160 0.869E-04 0.299359 0.751E-03 0.005976 0.108E-04 11515.1823 901 -225.597161 0.868E-04 0.299376 0.750E-03 0.005976 0.108E-04 11518.7077 902 -225.597162 0.867E-04 0.299386 0.749E-03 0.005976 0.107E-04 11525.6767 905 -225.597169 0.865E-04 0.299443 0.747E-03 0.005977 0.107E-04 11530.3350 906 -225.597166 0.865E-04 0.299412 0.747E-03 0.005977 0.107E-04 11533.4660 907 -225.597164 0.864E-04 0.299397 0.746E-03 0.005977 0.107E-04 11539.6958 911 -225.597168 0.864E-04 0.299415 0.746E-03 0.005977 0.107E-04 11542.3703 912 -225.597170 0.864E-04 0.299442 0.746E-03 0.005978 0.107E-04 11545.1108 914 -225.597175 0.863E-04 0.299479 0.745E-03 0.005978 0.107E-04 11546.9288 915 -225.597176 0.862E-04 0.299487 0.744E-03 0.005978 0.107E-04 11554.2000 918 -225.597216 0.862E-04 0.299824 0.744E-03 0.005983 0.107E-04 11559.3198 919 -225.597214 0.861E-04 0.299802 0.743E-03 0.005983 0.107E-04 11561.7921 920 -225.597213 0.860E-04 0.299787 0.743E-03 0.005983 0.107E-04 11568.2439 923 -225.597217 0.858E-04 0.299816 0.740E-03 0.005983 0.106E-04 11572.2135 924 -225.597217 0.857E-04 0.299819 0.740E-03 0.005983 0.106E-04 11573.4612 925 -225.597218 0.856E-04 0.299821 0.739E-03 0.005984 0.106E-04 11576.3615 926 -225.597216 0.855E-04 0.299807 0.738E-03 0.005983 0.106E-04 11584.8342 929 -225.597211 0.853E-04 0.299759 0.737E-03 0.005983 0.106E-04 11585.9982 930 -225.597211 0.852E-04 0.299763 0.736E-03 0.005983 0.106E-04 11588.6588 931 -225.597214 0.852E-04 0.299790 0.736E-03 0.005983 0.106E-04 11591.2868 932 -225.597217 0.852E-04 0.299821 0.735E-03 0.005983 0.106E-04 11593.7926 933 -225.597217 0.851E-04 0.299815 0.735E-03 0.005983 0.106E-04 11598.9484 935 -225.597217 0.849E-04 0.299810 0.733E-03 0.005983 0.105E-04 11602.3506 936 -225.597217 0.848E-04 0.299817 0.733E-03 0.005984 0.105E-04 11605.8675 937 -225.597216 0.847E-04 0.299804 0.732E-03 0.005983 0.105E-04 11612.6097 939 -225.597214 0.846E-04 0.299780 0.731E-03 0.005983 0.105E-04 11613.8228 941 -225.597214 0.844E-04 0.299782 0.729E-03 0.005983 0.105E-04 11616.7075 942 -225.597213 0.843E-04 0.299778 0.729E-03 0.005983 0.105E-04 11618.8187 943 -225.597213 0.842E-04 0.299778 0.728E-03 0.005983 0.104E-04 11624.8820 946 -225.597221 0.841E-04 0.299841 0.726E-03 0.005984 0.104E-04 11628.2530 947 -225.597221 0.840E-04 0.299840 0.726E-03 0.005984 0.104E-04 11632.1665 948 -225.597219 0.839E-04 0.299820 0.725E-03 0.005984 0.104E-04 11638.9020 950 -225.597229 0.841E-04 0.299899 0.726E-03 0.005985 0.104E-04 11640.3616 951 -225.597226 0.841E-04 0.299874 0.725E-03 0.005985 0.104E-04 11643.2564 952 -225.597228 0.840E-04 0.299899 0.725E-03 0.005985 0.104E-04 11645.0533 953 -225.597227 0.839E-04 0.299891 0.724E-03 0.005985 0.104E-04 11646.7841 954 -225.597229 0.838E-04 0.299908 0.724E-03 0.005985 0.104E-04 11652.9325 956 -225.597231 0.837E-04 0.299926 0.723E-03 0.005985 0.104E-04 11655.0763 957 -225.597229 0.836E-04 0.299909 0.722E-03 0.005985 0.104E-04 11657.7421 958 -225.597224 0.837E-04 0.299867 0.723E-03 0.005984 0.104E-04 11661.2218 959 -225.597220 0.837E-04 0.299833 0.723E-03 0.005984 0.104E-04 11667.3495 962 -225.597218 0.835E-04 0.299806 0.721E-03 0.005984 0.104E-04 11671.9019 964 -225.597225 0.836E-04 0.299866 0.721E-03 0.005985 0.104E-04 11675.2133 965 -225.597222 0.835E-04 0.299849 0.721E-03 0.005984 0.104E-04 11681.0660 966 -225.597223 0.834E-04 0.299865 0.720E-03 0.005984 0.104E-04 11683.3769 968 -225.597223 0.833E-04 0.299861 0.719E-03 0.005984 0.104E-04 11685.4742 969 -225.597224 0.833E-04 0.299871 0.718E-03 0.005984 0.103E-04 11688.4209 970 -225.597228 0.833E-04 0.299906 0.718E-03 0.005985 0.103E-04 11697.0070 974 -225.597218 0.832E-04 0.299817 0.718E-03 0.005984 0.103E-04 11701.1121 975 -225.597217 0.831E-04 0.299807 0.717E-03 0.005984 0.103E-04 11705.2497 977 -225.597216 0.831E-04 0.299802 0.717E-03 0.005983 0.103E-04 11710.8147 979 -225.597225 0.833E-04 0.299873 0.718E-03 0.005985 0.103E-04 11714.1382 981 -225.597225 0.831E-04 0.299875 0.717E-03 0.005985 0.103E-04 11716.5917 982 -225.597230 0.832E-04 0.299910 0.717E-03 0.005985 0.103E-04 11718.9575 983 -225.597230 0.831E-04 0.299908 0.716E-03 0.005985 0.103E-04 11724.1454 985 -225.597224 0.831E-04 0.299861 0.715E-03 0.005984 0.103E-04 11727.8365 986 -225.597220 0.831E-04 0.299824 0.716E-03 0.005984 0.103E-04 11730.4107 987 -225.597220 0.830E-04 0.299822 0.715E-03 0.005984 0.103E-04 11739.1180 991 -225.597224 0.831E-04 0.299843 0.715E-03 0.005985 0.103E-04 11741.3395 992 -225.597225 0.830E-04 0.299852 0.714E-03 0.005985 0.103E-04 11742.4818 993 -225.597226 0.829E-04 0.299866 0.713E-03 0.005985 0.103E-04 11744.1979 994 -225.597232 0.830E-04 0.299907 0.714E-03 0.005986 0.103E-04 11745.9274 995 -225.597229 0.830E-04 0.299882 0.714E-03 0.005985 0.103E-04 11753.8042 996 -225.597233 0.830E-04 0.299920 0.714E-03 0.005986 0.103E-04 11758.6289 1000 -225.597236 0.828E-04 0.299942 0.712E-03 0.005986 0.103E-04 11759.8992 1001 -225.597237 0.827E-04 0.299954 0.712E-03 0.005986 0.103E-04 11768.0724 1004 -225.597242 0.827E-04 0.300012 0.712E-03 0.005987 0.103E-04 11771.3844 1006 -225.597248 0.827E-04 0.300062 0.712E-03 0.005987 0.103E-04 11774.6242 1007 -225.597252 0.827E-04 0.300091 0.712E-03 0.005988 0.103E-04 11779.2967 1008 -225.597251 0.826E-04 0.300081 0.711E-03 0.005988 0.103E-04 11781.5678 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.987328071783921E-003 ------- .. >>>>> [ RES MEM : 16.056332 GB ] [ VIRT MEM : 28.890869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30697.070743 s ] [ CPU TIME: 2017668.783603 s ] <<<<< .. * Number of generators 2621432 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 16.017879 GB ] [ VIRT MEM : 28.852291 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30697.138133 s ] [ CPU TIME: 2017668.850225 s ] <<<<< .. * Number of selectors 2621432 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9460474525179096 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.55590894 # PT2 -0.04133872 0.00008254 # rPT2 -0.04109268 0.00008205 # # E+PT2 -225.59724766 0.00008254 # E+rPT2 -225.59700163 0.00008205 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 3.010483847199472E-003 E = -225.555908944298 Variance = 0.300062929753547 +/- 7.106969407241009E-004 PT norm = 7.737782674503027E-002 +/- 6.637051782867388E-005 PT2 = -4.133871883773382E-002 +/- 8.254280291831904E-005 rPT2 = -4.109268346050581E-002 +/- 8.205153346864928E-005 E+PT2 = -225.597247663136 +/- 8.254280291831904E-005 E+rPT2 = -225.597001627759 +/- 8.205153346864928E-005 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.149151010927 Vee = 238.684290115213 Vecp = 0.000000000000000E+000 T = 225.404602380203 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0482 -225.61182439 -0.0559 -225.61256851 -0.0648 -225.61198756 -0.0744 -225.61218595 -0.0867 -225.61110675 -0.1003 -225.61099053 -0.1177 -225.61085673 =========== =================== * Number of unique alpha determinants 324104 * Number of unique beta determinants 324093 .. >>>>> [ RES MEM : 16.156982 GB ] [ VIRT MEM : 29.021881 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33473.621352 s ] [ CPU TIME: 2021222.112178 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 128 * Memory(Gb) 9.045094076544046 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.5559089443 0.003010 0.135E-02 1 -225.5644108335 0.002630 0.134E-03 2 -225.5645830795 0.002646 0.121E-04 3 -225.5646109286 0.002657 0.154E-05 4 -225.5646167593 0.002656 0.349E-06 5 -225.5646181738 0.002652 0.587E-07 6 -225.5646184190 0.002651 0.116E-07 7 -225.5646184653 0.002651 0.244E-08 8 -225.5646184748 0.002651 0.490E-09 9 -225.5646184767 0.002651 0.972E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 21.637264 GB ] [ VIRT MEM : 35.663349 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61039.545060 s ] [ CPU TIME: 2052072.973816 s ] <<<<< .. .. >>>>> [ RES MEM : 16.402905 GB ] [ VIRT MEM : 29.255131 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61040.083981 s ] [ CPU TIME: 2052086.140944 s ] <<<<< .. * Energy of state 1 -225.5646184766559 * S^2 of state 1 0.2651233653894258E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 15.960724 GB ] [ VIRT MEM : 28.820030 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61074.044280 s ] [ CPU TIME: 2052360.147721 s ] <<<<< .. * Number of generators 5242863 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 16.148502 GB ] [ VIRT MEM : 29.006947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61076.943303 s ] [ CPU TIME: 2052494.031729 s ] <<<<< .. * Number of selectors 5242863 * pt2_n_tasks_max 525 * PT2 Energy denominator -225.5646184766559 .. >>>>> [ RES MEM : 16.858315 GB ] [ VIRT MEM : 29.723083 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61079.176521 s ] [ CPU TIME: 2052673.034484 s ] <<<<< .. * Number of generators 5242863 * Number of comb teeth 100 .. >>>>> [ RES MEM : 16.877846 GB ] [ VIRT MEM : 29.742615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61079.259687 s ] [ CPU TIME: 2052673.117525 s ] <<<<< .. * Number of selectors 5242863 * pt2_n_tasks_max 525 * Number of tasks 5574569 * Number of fragmented tasks 8011 * Number of threads for PT2 128 * Memory (Gb) 32.65035643432289 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -225.599241 0.201E-02 0.256973 0.197E-01 0.004892 0.225E-03 4386.0333 4 -225.599666 0.143E-02 0.261065 0.140E-01 0.004934 0.157E-03 5166.9040 5 -225.600397 0.132E-02 0.266347 0.119E-01 0.005038 0.162E-03 5841.0174 6 -225.599965 0.116E-02 0.262699 0.104E-01 0.004985 0.141E-03 6499.6658 7 -225.599944 0.978E-03 0.263359 0.887E-02 0.004971 0.118E-03 6828.3150 8 -225.600664 0.113E-02 0.270685 0.107E-01 0.005042 0.126E-03 7385.7775 9 -225.600381 0.103E-02 0.268561 0.967E-02 0.005001 0.119E-03 7864.2448 10 -225.600345 0.924E-03 0.268773 0.864E-02 0.004990 0.107E-03 8022.9580 11 -225.600562 0.863E-03 0.270973 0.808E-02 0.005012 0.100E-03 8122.7554 12 -225.600635 0.789E-03 0.271630 0.739E-02 0.005020 0.914E-04 8400.5898 13 -225.600759 0.733E-03 0.273260 0.697E-02 0.005028 0.840E-04 8511.8905 14 -225.600944 0.702E-03 0.275371 0.680E-02 0.005045 0.791E-04 8762.4476 15 -225.600814 0.667E-03 0.273962 0.647E-02 0.005033 0.748E-04 8913.5468 16 -225.600810 0.626E-03 0.273519 0.610E-02 0.005038 0.700E-04 8958.5028 17 -225.600563 0.642E-03 0.270576 0.648E-02 0.005022 0.680E-04 9040.4232 18 -225.600510 0.610E-03 0.269930 0.615E-02 0.005021 0.644E-04 9228.5172 19 -225.600713 0.612E-03 0.271793 0.610E-02 0.005041 0.645E-04 9494.5363 20 -225.600458 0.635E-03 0.269905 0.609E-02 0.005005 0.713E-04 9825.0877 21 -225.600417 0.605E-03 0.269045 0.586E-02 0.005008 0.678E-04 9882.4933 22 -225.600687 0.638E-03 0.271369 0.606E-02 0.005041 0.725E-04 10002.3539 23 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0.429E-02 0.005021 0.576E-04 12085.0141 37 -225.600421 0.473E-03 0.268880 0.427E-02 0.005012 0.568E-04 12127.9282 38 -225.600352 0.468E-03 0.268247 0.423E-02 0.005003 0.559E-04 12165.5877 39 -225.600238 0.470E-03 0.267401 0.421E-02 0.004987 0.567E-04 12248.5807 40 -225.600221 0.458E-03 0.267268 0.410E-02 0.004986 0.552E-04 12323.1047 41 -225.600205 0.447E-03 0.266829 0.402E-02 0.004989 0.539E-04 12431.5641 42 -225.600249 0.438E-03 0.267354 0.396E-02 0.004992 0.527E-04 12530.0363 43 -225.600293 0.432E-03 0.267756 0.393E-02 0.004998 0.516E-04 12647.1558 44 -225.600352 0.426E-03 0.268279 0.387E-02 0.005005 0.508E-04 12673.0516 45 -225.600409 0.421E-03 0.268663 0.381E-02 0.005013 0.505E-04 12737.1037 46 -225.600434 0.412E-03 0.268750 0.373E-02 0.005018 0.495E-04 12761.2526 47 -225.600358 0.411E-03 0.268134 0.371E-02 0.005008 0.495E-04 12866.3242 48 -225.600343 0.403E-03 0.267830 0.365E-02 0.005008 0.484E-04 12918.1516 49 -225.600299 0.399E-03 0.267277 0.362E-02 0.005006 0.479E-04 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0.645E-03 0.004930 0.900E-05 29943.6453 1302 -225.599662 0.737E-04 0.261589 0.645E-03 0.004930 0.899E-05 29946.9203 1303 -225.599659 0.737E-04 0.261564 0.645E-03 0.004929 0.899E-05 29949.1990 1304 -225.599658 0.736E-04 0.261558 0.644E-03 0.004929 0.899E-05 29952.0772 1305 -225.599660 0.736E-04 0.261570 0.644E-03 0.004930 0.899E-05 29960.2890 1311 -225.599667 0.734E-04 0.261619 0.642E-03 0.004931 0.896E-05 29962.1398 1312 -225.599667 0.734E-04 0.261625 0.641E-03 0.004931 0.896E-05 29967.0215 1314 -225.599672 0.733E-04 0.261663 0.641E-03 0.004931 0.895E-05 29971.6580 1317 -225.599675 0.732E-04 0.261689 0.640E-03 0.004931 0.894E-05 29973.8225 1318 -225.599674 0.731E-04 0.261681 0.640E-03 0.004931 0.893E-05 29987.1981 1324 -225.599678 0.729E-04 0.261718 0.638E-03 0.004932 0.891E-05 29988.3321 1325 -225.599681 0.729E-04 0.261742 0.638E-03 0.004932 0.890E-05 29991.7215 1326 -225.599681 0.729E-04 0.261750 0.637E-03 0.004932 0.889E-05 29993.7766 1328 -225.599681 0.727E-04 0.261755 0.636E-03 0.004932 0.888E-05 29996.7505 1329 -225.599683 0.727E-04 0.261772 0.636E-03 0.004932 0.888E-05 29997.8335 1330 -225.599684 0.727E-04 0.261772 0.636E-03 0.004932 0.887E-05 30002.6415 1331 -225.599690 0.728E-04 0.261820 0.637E-03 0.004933 0.890E-05 30010.6260 1336 -225.599694 0.727E-04 0.261852 0.636E-03 0.004934 0.888E-05 30012.8553 1337 -225.599692 0.727E-04 0.261834 0.636E-03 0.004933 0.888E-05 30017.5124 1339 -225.599691 0.727E-04 0.261830 0.635E-03 0.004933 0.887E-05 30020.8404 1341 -225.599688 0.726E-04 0.261809 0.635E-03 0.004933 0.886E-05 30030.3853 1342 -225.599689 0.725E-04 0.261820 0.634E-03 0.004933 0.885E-05 30034.3068 1347 -225.599694 0.724E-04 0.261852 0.634E-03 0.004934 0.884E-05 30037.8226 1348 -225.599694 0.724E-04 0.261850 0.633E-03 0.004934 0.884E-05 30040.1025 1349 -225.599693 0.723E-04 0.261846 0.633E-03 0.004934 0.883E-05 30042.6253 1350 -225.599692 0.723E-04 0.261841 0.632E-03 0.004934 0.883E-05 30046.3145 1351 -225.599692 0.722E-04 0.261841 0.632E-03 0.004934 0.882E-05 30048.8878 1353 -225.599689 0.722E-04 0.261812 0.631E-03 0.004933 0.881E-05 30058.8969 1359 -225.599697 0.720E-04 0.261889 0.630E-03 0.004934 0.878E-05 30061.6256 1360 -225.599701 0.720E-04 0.261915 0.630E-03 0.004935 0.879E-05 30063.9536 1361 -225.599702 0.720E-04 0.261925 0.630E-03 0.004935 0.879E-05 30067.9674 1363 -225.599706 0.713E-04 0.261973 0.625E-03 0.004935 0.869E-05 30071.7350 1364 -225.599705 0.713E-04 0.261966 0.624E-03 0.004935 0.868E-05 30075.4646 1365 -225.599702 0.713E-04 0.261940 0.624E-03 0.004935 0.868E-05 30082.5658 1369 -225.599701 0.712E-04 0.261932 0.624E-03 0.004934 0.867E-05 30085.5343 1371 -225.599704 0.711E-04 0.261960 0.624E-03 0.004935 0.866E-05 30089.7161 1372 -225.599705 0.711E-04 0.261968 0.623E-03 0.004935 0.866E-05 30091.8038 1373 -225.599706 0.710E-04 0.261977 0.623E-03 0.004935 0.865E-05 30095.9406 1375 -225.599706 0.710E-04 0.261978 0.622E-03 0.004935 0.864E-05 30107.7178 1380 -225.599701 0.710E-04 0.261935 0.622E-03 0.004934 0.864E-05 30112.9959 1382 -225.599705 0.709E-04 0.261971 0.622E-03 0.004935 0.864E-05 30114.9659 1383 -225.599705 0.709E-04 0.261969 0.621E-03 0.004935 0.863E-05 30119.5233 1384 -225.599704 0.709E-04 0.261957 0.621E-03 0.004935 0.863E-05 30121.2068 1386 -225.599700 0.708E-04 0.261921 0.621E-03 0.004934 0.862E-05 30132.4785 1390 -225.599699 0.707E-04 0.261907 0.619E-03 0.004934 0.860E-05 30134.2645 1392 -225.599699 0.706E-04 0.261910 0.619E-03 0.004934 0.859E-05 30135.5605 1393 -225.599699 0.705E-04 0.261915 0.618E-03 0.004934 0.859E-05 30137.6343 1394 -225.599698 0.705E-04 0.261910 0.618E-03 0.004934 0.858E-05 30144.2279 1397 -225.599706 0.706E-04 0.261985 0.619E-03 0.004935 0.859E-05 30146.9526 1398 -225.599709 0.706E-04 0.262002 0.619E-03 0.004935 0.859E-05 30157.3065 1402 -225.599705 0.705E-04 0.261969 0.619E-03 0.004935 0.858E-05 30159.8503 1404 -225.599707 0.705E-04 0.261989 0.618E-03 0.004935 0.857E-05 30162.8097 1406 -225.599704 0.704E-04 0.261967 0.617E-03 0.004935 0.856E-05 30168.2850 1408 -225.599703 0.704E-04 0.261955 0.617E-03 0.004934 0.856E-05 30171.2298 1410 -225.599700 0.703E-04 0.261932 0.617E-03 0.004934 0.855E-05 30184.2858 1415 -225.599698 0.701E-04 0.261929 0.615E-03 0.004934 0.853E-05 30187.9705 1416 -225.599700 0.701E-04 0.261940 0.615E-03 0.004934 0.853E-05 30196.7593 1421 -225.599696 0.699E-04 0.261903 0.613E-03 0.004934 0.850E-05 30200.8666 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.933508044980325E-003 ------- .. >>>>> [ RES MEM : 14.001450 GB ] [ VIRT MEM : 30.925121 GB ] <<<<< .. .. >>>>> [ WALL TIME: 91302.472503 s ] [ CPU TIME: 5894860.575744 s ] <<<<< .. * Number of generators 5242863 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 14.079441 GB ] [ VIRT MEM : 31.004230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 91302.590757 s ] [ CPU TIME: 5894860.692987 s ] <<<<< .. * Number of selectors 5242863 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9543238736299424 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -225.56461848 # PT2 -0.03507634 0.00006984 # rPT2 -0.03490414 0.00006949 # # E+PT2 -225.59969481 0.00006984 # E+rPT2 -225.59952261 0.00006949 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 2.651233653894258E-003 E = -225.564618476656 Variance = 0.261890010103724 +/- 6.125378369879822E-004 PT norm = 7.023893539184890E-002 +/- 6.049115999457945E-005 PT2 = -3.507633818178266E-002 +/- 6.983660393446114E-005 rPT2 = -3.490413833450626E-002 +/- 6.949375593050211E-005 E+PT2 = -225.599694814838 +/- 6.983660393446114E-005 E+rPT2 = -225.599522614990 +/- 6.949375593050211E-005 ----- Energy components ================= State 1 --------- Vnn = 163.504349571213 Ven = -853.150471557188 Vee = 238.660592008182 Vecp = 0.000000000000000E+000 T = 225.420911501138 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0411 -225.61374129 -0.0482 -225.61279734 -0.0559 -225.61286540 -0.0648 -225.61239318 -0.0744 -225.61242426 -0.0867 -225.61156992 -0.1003 -225.61137970 =========== =================== * Number of unique alpha determinants 549716 * Number of unique beta determinants 549619 .. >>>>> [ RES MEM : 16.018543 GB ] [ VIRT MEM : 32.845886 GB ] <<<<< .. .. >>>>> [ WALL TIME: 102908.491779 s ] [ CPU TIME: 5907796.139251 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) 17.57306658104062 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -225.5646184767 0.002651 0.117E-02 1 -225.5722159007 0.002269 0.809E-04 2 -225.5723638447 0.002278 0.707E-05 3 -225.5723850033 0.002289 0.126E-05 4 -225.5723898158 0.002289 0.311E-06 5 -225.5723909118 0.002286 0.626E-07 6 -225.5723911478 0.002286 0.132E-07 7 -225.5723912017 0.002286 0.302E-08 8 -225.5723912138 0.002286 0.680E-09 9 -225.5723912166 0.002286 0.155E-09 10 -225.5723912171 0.002286 0.335E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 27.445629 GB ] [ VIRT MEM : 46.052677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 171022.029726 s ] [ CPU TIME: 5981599.972576 s ] <<<<< .. .. >>>>> [ RES MEM : 16.508186 GB ] [ VIRT MEM : 33.238209 GB ] <<<<< .. .. >>>>> [ WALL TIME: 171023.201293 s ] [ CPU TIME: 5981605.693472 s ] <<<<< .. * Energy of state 1 -225.5723912171470 * S^2 of state 1 0.2286220182670122E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 15.635056 GB ] [ VIRT MEM : 32.373421 GB ] <<<<< .. .. >>>>> [ WALL TIME: 171088.757305 s ] [ CPU TIME: 5982088.294061 s ] <<<<< .. * Number of generators 10485733 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 16.092388 GB ] [ VIRT MEM : 33.114212 GB ] <<<<< .. .. >>>>> [ WALL TIME: 171094.330877 s ] [ CPU TIME: 5982251.600727 s ] <<<<< .. * Number of selectors 10485733 * pt2_n_tasks_max 638 * PT2 Energy denominator -225.5723912171470 .. >>>>> [ RES MEM : 17.517857 GB ] [ VIRT MEM : 34.542263 GB ] <<<<< .. .. >>>>> [ WALL TIME: 171099.926480 s ] [ CPU TIME: 5982687.109549 s ] <<<<< .. * Number of generators 10485733 * Number of comb teeth 100 .. >>>>> [ RES MEM : 17.634880 GB ] [ VIRT MEM : 34.658966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 171100.134161 s ] [ CPU TIME: 5982687.317085 s ] <<<<< .. * Number of selectors 10485733 * pt2_n_tasks_max 638 * Number of tasks 10893919 * Number of fragmented tasks 8579 * Number of threads for PT2 128 * Memory (Gb) 33.22952966731042 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== ===========