From 7ef7e80094e76d32c0a4b3a7e0f46d2991448941 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 30 Jul 2021 11:29:51 +0200 Subject: [PATCH] Outputs --- output/benzene.nofci3.out | 652 ++ output/benzene_opt.fci.out | 8573 ++++++++++++++++++++++++++ output/benzene_opt.fci2.out | 1513 +++++ output/benzene_opt.fci3.out | 700 +++ output/benzene_opt.fci4.out | 1083 ++++ output/benzene_opt.fci5.out | 467 ++ output/benzene_opt.fci6.out | 374 ++ output/cyclopentadiene_opt.fci.out | 8248 +++++++++++++++++++++++++ output/cyclopentadiene_opt.fci2.out | 974 +++ output/cyclopentadiene_opt.fci4.out | 1174 ++++ output/furan_opt.fci.out | 8538 ++++++++++++++++++++++++++ output/furan_opt.fci2.out | 1084 ++++ output/furan_opt.fci4.out | 1237 ++++ output/imidazole_opt.fci.out | 6253 +++++++++++++++++++ output/imidazole_opt.fci2.out | 2760 +++++++++ output/imidazole_opt.fci3.out | 861 +++ output/pyrazine_opt.fci.out | 5978 ++++++++++++++++++ output/pyrazine_opt.fci2.out | 2983 +++++++++ output/pyrazine_opt.fci4.out | 1207 ++++ output/pyridazine_opt.fci.out | 8871 +++++++++++++++++++++++++++ output/pyridazine_opt.fci2.out | 1493 +++++ output/pyridazine_opt.fci3.out | 679 ++ output/pyridine.nofci3.out | 680 ++ output/pyridine_opt.fci.out | 7510 +++++++++++++++++++++++ output/pyridine_opt.fci2.out | 2426 ++++++++ output/pyridine_opt.fci3.out | 649 ++ output/pyrimidine_opt.fci.out | 8564 ++++++++++++++++++++++++++ output/pyrimidine_opt.fci2.out | 1552 +++++ output/pyrimidine_opt.fci3.out | 633 ++ output/pyrrole_opt.fci.out | 6161 +++++++++++++++++++ output/pyrrole_opt.fci2.out | 2760 +++++++++ output/tetrazine.nofci3.out | 1591 +++++ output/tetrazine_opt.fci.out | 7783 +++++++++++++++++++++++ output/tetrazine_opt.fci2.out | 2427 ++++++++ output/tetrazine_opt.fci3.out | 720 +++ output/thiophene_opt.fci.out | 6658 ++++++++++++++++++++ output/thiophene_opt.fci2.out | 2901 +++++++++ output/thiophene_opt.fci3.out | 854 +++ output/triazine_opt.fci.out | 8727 ++++++++++++++++++++++++++ output/triazine_opt.fci2.out | 1635 +++++ output/triazine_opt.fci3.out | 640 ++ 41 files changed, 130573 insertions(+) create mode 100644 output/benzene.nofci3.out create mode 100644 output/benzene_opt.fci.out create mode 100644 output/benzene_opt.fci2.out create mode 100644 output/benzene_opt.fci3.out create mode 100644 output/benzene_opt.fci4.out create mode 100644 output/benzene_opt.fci5.out create mode 100644 output/benzene_opt.fci6.out create mode 100644 output/cyclopentadiene_opt.fci.out create mode 100644 output/cyclopentadiene_opt.fci2.out create mode 100644 output/cyclopentadiene_opt.fci4.out create mode 100644 output/furan_opt.fci.out create mode 100644 output/furan_opt.fci2.out create mode 100644 output/furan_opt.fci4.out create mode 100644 output/imidazole_opt.fci.out create mode 100644 output/imidazole_opt.fci2.out create mode 100644 output/imidazole_opt.fci3.out create mode 100644 output/pyrazine_opt.fci.out create mode 100644 output/pyrazine_opt.fci2.out create mode 100644 output/pyrazine_opt.fci4.out create mode 100644 output/pyridazine_opt.fci.out create mode 100644 output/pyridazine_opt.fci2.out create mode 100644 output/pyridazine_opt.fci3.out create mode 100644 output/pyridine.nofci3.out create mode 100644 output/pyridine_opt.fci.out create mode 100644 output/pyridine_opt.fci2.out create mode 100644 output/pyridine_opt.fci3.out create mode 100644 output/pyrimidine_opt.fci.out create mode 100644 output/pyrimidine_opt.fci2.out create mode 100644 output/pyrimidine_opt.fci3.out create mode 100644 output/pyrrole_opt.fci.out create mode 100644 output/pyrrole_opt.fci2.out create mode 100644 output/tetrazine.nofci3.out create mode 100644 output/tetrazine_opt.fci.out create mode 100644 output/tetrazine_opt.fci2.out create mode 100644 output/tetrazine_opt.fci3.out create mode 100644 output/thiophene_opt.fci.out create mode 100644 output/thiophene_opt.fci2.out create mode 100644 output/thiophene_opt.fci3.out create mode 100644 output/triazine_opt.fci.out create mode 100644 output/triazine_opt.fci2.out create mode 100644 output/triazine_opt.fci3.out diff --git a/output/benzene.nofci3.out b/output/benzene.nofci3.out new file mode 100644 index 0000000..1679a7a --- /dev/null +++ b/output/benzene.nofci3.out @@ -0,0 +1,652 @@ +Master : irene4320 +Slaves : irene4329,irene4334,irene4328,irene4343,irene4325,irene4333,irene4341,irene4342,irene4336,irene4322,irene4324,irene4338,irene4326,irene4337,irene4335,irene4323,irene4344,irene4332,irene4339 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 benzene + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 29/07/2021 16:02:38 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : benzene + + +Task server running : tcp://10.131.1.179:41279 +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015137 GB ] [ VIRT MEM : 0.202271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000272 s ] [ CPU TIME: 0.045131 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 83886080 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037620 s ] [ CPU TIME: 0.559440 s ] <<<<< .. + +* mo_num 114 +* N_int 2 +* Dimension of the psi arrays 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.039919 s ] [ CPU TIME: 0.854960 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040737 s ] [ CPU TIME: 0.959808 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042620 s ] [ CPU TIME: 1.199645 s ] <<<<< .. + + Read mo_coef +Starting slaves + Read psi_det + Read psi_coef 83886080 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 6.271111 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 433.960131 s ] [ CPU TIME: 4345.819533 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 6.271111 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 433.960852 s ] [ CPU TIME: 4345.819827 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.271111 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 433.961501 s ] [ CPU TIME: 4345.820065 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 2350502 +* Number of unique beta determinants 2350645 + MO map initialized: 21487290 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 18.778072 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.193264 s ] [ CPU TIME: 8449.448890 s ] <<<<< .. + +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 18.778072 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.194144 s ] [ CPU TIME: 8449.565167 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 18.780029 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.198487 s ] [ CPU TIME: 8450.119022 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 18.780029 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.210779 s ] [ CPU TIME: 8451.681033 s ] <<<<< .. + + AO map initialized : 26357430 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 18.780090 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.216688 s ] [ CPU TIME: 8452.422222 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 18.780090 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.217422 s ] [ CPU TIME: 8452.515428 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 18.780140 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.221427 s ] [ CPU TIME: 8453.003407 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 18.780140 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.222321 s ] [ CPU TIME: 8453.117277 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 18.780148 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.227952 s ] [ CPU TIME: 8453.780525 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 18.780148 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.233000 s ] [ CPU TIME: 8454.365025 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 18.780148 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.234177 s ] [ CPU TIME: 8454.514338 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 18.780231 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.238026 s ] [ CPU TIME: 8454.992657 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 18.788326 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.364533 s ] [ CPU TIME: 8466.405936 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 18.788521 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.367457 s ] [ CPU TIME: 8466.780475 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 18.788620 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.373574 s ] [ CPU TIME: 8467.559235 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 18.788620 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.378029 s ] [ CPU TIME: 8468.125603 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.788631 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.381369 s ] [ CPU TIME: 8468.550781 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0805 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 162.047611236572 MB + Number of AO integrals : 13766439 + cpu time : 498.767426000000 s + wall time : 4.24231314659119 s ( x 117.569686339815 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 18.959213 GB ] [ VIRT MEM : 32.817886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.454667 s ] [ CPU TIME: 8950.492801 s ] <<<<< .. + + Buffers : 51.06487 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 20.299137 GB ] [ VIRT MEM : 37.384212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.545283 s ] [ CPU TIME: 8960.495999 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 20.299137 GB ] [ VIRT MEM : 37.384212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.546249 s ] [ CPU TIME: 8960.623169 s ] <<<<< .. + + 9.166667 % in 3.33202505111694 s 172.247936248779 MB + Molecular integrals provided: + Size of MO map 172.584774017334 MB + Number of MO integrals: 11321099 + cpu time : 419.806519000002 s + wall time : 3.82104802131653 s ( x 109.866852407513 ) +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.596859 GB ] [ VIRT MEM : 35.060711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.527470 s ] [ CPU TIME: 9401.998225 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.596859 GB ] [ VIRT MEM : 35.060711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.528366 s ] [ CPU TIME: 9402.103673 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 20.596859 GB ] [ VIRT MEM : 35.060711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.539640 s ] [ CPU TIME: 9403.378918 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.603706 GB ] [ VIRT MEM : 35.116196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.700162 s ] [ CPU TIME: 9423.626695 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.603706 GB ] [ VIRT MEM : 35.116196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.701035 s ] [ CPU TIME: 9423.740413 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 20.604080 GB ] [ VIRT MEM : 35.116196 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.756555 s ] [ CPU TIME: 9430.847128 s ] <<<<< .. + + Providing the one-electron integrals +* Target number of threads for 128 +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 20.122345 GB ] [ VIRT MEM : 29.688679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2337.986870 s ] [ CPU TIME: 12156.605303 s ] <<<<< .. + +* Number of determinants 83886080 + Read psi_det + Read psi_coef 83886080 1 +* Number of unique alpha determinants 2350502 +* Number of unique beta determinants 2350645 +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 22.662735 GB ] [ VIRT MEM : 32.192986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4059.181489 s ] [ CPU TIME: 18738.325003 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 22.662735 GB ] [ VIRT MEM : 32.192986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4059.181667 s ] [ CPU TIME: 18738.325151 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798184649945 +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 22.662899 GB ] [ VIRT MEM : 32.192986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4059.201372 s ] [ CPU TIME: 18738.325926 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 22.662899 GB ] [ VIRT MEM : 32.192986 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4059.214744 s ] [ CPU TIME: 18738.326275 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 22.662899 GB ] [ VIRT MEM : 32.193020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4059.226724 s ] [ CPU TIME: 18738.326702 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.351559 GB ] [ VIRT MEM : 36.882980 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4063.029782 s ] [ CPU TIME: 18766.562433 s ] <<<<< .. + +* Number of generators 83885979 +* Target maximum memory (GB) 240 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 30.789135 GB ] [ VIRT MEM : 40.321957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4064.958917 s ] [ CPU TIME: 18768.477308 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 31.414330 GB ] [ VIRT MEM : 40.947449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4065.687253 s ] [ CPU TIME: 18861.626793 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 31.414330 GB ] [ VIRT MEM : 40.947449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4065.727567 s ] [ CPU TIME: 18866.749442 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 31.414330 GB ] [ VIRT MEM : 40.947449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4065.727821 s ] [ CPU TIME: 18866.784135 s ] <<<<< .. + +* Number of selectors 83885979 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 42.664623 GB ] [ VIRT MEM : 52.198940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4070.737331 s ] [ CPU TIME: 18888.350166 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Target number of threads for PT2 64 +* PT2 Energy denominator -231.4895438169625 + +.. >>>>> [ RES MEM : 44.246120 GB ] [ VIRT MEM : 53.765190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4138.336455 s ] [ CPU TIME: 27021.134947 s ] <<<<< .. + +* Number of generators 83885979 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 44.246120 GB ] [ VIRT MEM : 53.765190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4140.040071 s ] [ CPU TIME: 27022.838518 s ] <<<<< .. + +* Number of selectors 83885979 +* pt2_n_tasks_max 870 +* Number of tasks 85514545 +* Number of fragmented tasks 30350 +* Number of threads for PT2 64 +* Memory (Gb) 39.30706754822284 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 108 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 53.206364 GB ] [ VIRT MEM : 81.950478 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4388.053579 s ] [ CPU TIME: 34412.802674 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 80.495327 GB ] [ VIRT MEM : 97.476734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4400.543676 s ] [ CPU TIME: 35106.088398 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 80.504391 GB ] [ VIRT MEM : 97.476734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4400.546366 s ] [ CPU TIME: 35106.246534 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 80.511944 GB ] [ VIRT MEM : 97.476734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4400.548710 s ] [ CPU TIME: 35106.382791 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 80.520756 GB ] [ VIRT MEM : 97.476734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4400.551385 s ] [ CPU TIME: 35106.539213 s ] <<<<< .. + + 3 -231.567627 0.181E-02 0.508690 0.121E-01 0.012503 0.249E-03 466.7031 + 4 -231.567963 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248 -231.564096 0.375E-03 0.482638 0.238E-02 0.011997 0.623E-04 4219.9963 + 251 -231.564119 0.372E-03 0.482826 0.237E-02 0.012000 0.618E-04 4242.0224 + 252 -231.564108 0.371E-03 0.482808 0.236E-02 0.011997 0.616E-04 4412.1103 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.200445784047736E-002 + ------- + +.. >>>>> [ RES MEM : 49.483116 GB ] [ VIRT MEM : 59.163109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8870.609154 s ] [ CPU TIME: 276518.911823 s ] <<<<< .. + +* Number of generators 83885979 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 49.483124 GB ] [ VIRT MEM : 59.163109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8872.350581 s ] [ CPU TIME: 276520.653207 s ] <<<<< .. + +* Number of selectors 83885979 +* pt2_n_tasks_max 870 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 49.488228 GB ] [ VIRT MEM : 59.166843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8917.604189 s ] [ CPU TIME: 281428.417668 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 49.488228 GB ] [ VIRT MEM : 59.166843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8917.624685 s ] [ CPU TIME: 281431.027820 s ] <<<<< .. + + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.48954382 +# PT2 -0.07461641 0.00036220 +# rPT2 -0.07373131 0.00035791 +# +# E+PT2 -231.56416023 0.00036220 +# E+rPT2 -231.56327512 0.00035791 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 6.992924772498172E-003 + E = -231.489543816962 + Variance = 0.483193702252995 +/- 2.302289976379311E-003 + PT norm = 0.109564856776602 +/- 2.746970239411142E-004 + PT2 = -7.461641151957421E-002 +/- 3.622033967864512E-004 + rPT2 = -7.373130715135251E-002 +/- 3.579069182752013E-004 + E+PT2 = -231.564160228482 +/- 3.622033967864512E-004 + E+rPT2 = -231.563275124114 +/- 3.579069182752013E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 49.488228 GB ] [ VIRT MEM : 59.166843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8917.646585 s ] [ CPU TIME: 281433.809508 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 = 203.879818464995 + Ven = -945.376278751266 + Vee = 278.667005081518 + Vecp = 0.000000000000000E+000 + T = 231.339911387790 + + +Wall time: 2:33:24 + diff --git a/output/benzene_opt.fci.out b/output/benzene_opt.fci.out new file mode 100644 index 0000000..8409b84 --- /dev/null +++ b/output/benzene_opt.fci.out @@ -0,0 +1,8573 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 benzene_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 : benzene_opt + + +Task server running : tcp://10.131.13.85:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000307 s ] [ CPU TIME: 0.046433 s ] <<<<< .. + +* mo_num 114 + MO map initialized: 21487290 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018852 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.229093 s ] [ CPU TIME: 5.353654 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019051 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.385340 s ] [ CPU TIME: 25.186013 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019051 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.538467 s ] [ CPU TIME: 43.126499 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019051 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.679047 s ] [ CPU TIME: 43.127209 s ] <<<<< .. + + AO map initialized : 26357430 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019375 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.858546 s ] [ CPU TIME: 65.880406 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019375 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.859562 s ] [ CPU TIME: 66.010570 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.968931 s ] [ CPU TIME: 79.881452 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.969747 s ] [ CPU TIME: 79.985920 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019497 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.085434 s ] [ CPU TIME: 94.635359 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.591424 s ] [ CPU TIME: 137.953256 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.592671 s ] [ CPU TIME: 137.954133 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019756 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.975815 s ] [ CPU TIME: 159.580547 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022293 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.166983 s ] [ CPU TIME: 179.749382 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022449 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.170090 s ] [ CPU TIME: 180.145254 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022530 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.385655 s ] [ CPU TIME: 207.525599 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022541 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.704960 s ] [ CPU TIME: 248.077929 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022564 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.859278 s ] [ CPU TIME: 267.678115 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0805 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 162.047611236572 MB + Number of AO integrals : 13766439 + cpu time : 704.970089000000 s + wall time : 6.23037695884705 s ( x 113.150471256631 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.209270 GB ] [ VIRT MEM : 9.047436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.911146 s ] [ CPU TIME: 748.125850 s ] <<<<< .. + + Read mo_coef + Buffers : 51.06487 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.538212 GB ] [ VIRT MEM : 13.860416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.350517 s ] [ CPU TIME: 785.009193 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.538212 GB ] [ VIRT MEM : 13.860416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.352997 s ] [ CPU TIME: 785.330063 s ] <<<<< .. + + 9.166667 % in 5.05513405799866 s 409.837390899658 MB + Molecular integrals provided: + Size of MO map 409.837162017822 MB + Number of MO integrals: 21482683 + cpu time : 635.225743000000 s + wall time : 6.47838401794434 s ( x 98.0531165241983 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.431446 GB ] [ VIRT MEM : 10.298199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.442375 s ] [ CPU TIME: 1390.203317 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.431446 GB ] [ VIRT MEM : 10.298199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.499686 s ] [ CPU TIME: 1397.486681 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.431446 GB ] [ VIRT MEM : 10.298199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.703187 s ] [ CPU TIME: 1407.738404 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.431446 GB ] [ VIRT MEM : 10.298199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.705107 s ] [ CPU TIME: 1407.738710 s ] <<<<< .. + +* Dimension of the psi arrays 163840 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.436417 GB ] [ VIRT MEM : 10.303093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.710147 s ] [ CPU TIME: 1407.742800 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.437656 GB ] [ VIRT MEM : 10.303093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.863825 s ] [ CPU TIME: 1407.743876 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.437656 GB ] [ VIRT MEM : 10.303093 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.864597 s ] [ CPU TIME: 1407.744147 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.814999 GB ] [ VIRT MEM : 12.200562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.312668 s ] [ CPU TIME: 1455.996523 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.814999 GB ] [ VIRT MEM : 12.200562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.313786 s ] [ CPU TIME: 1456.032703 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.814999 GB ] [ VIRT MEM : 12.200562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.409787 s ] [ CPU TIME: 1456.438276 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.822269 GB ] [ VIRT MEM : 12.256046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.672928 s ] [ CPU TIME: 1489.559290 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.822269 GB ] [ VIRT MEM : 12.256046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.676804 s ] [ CPU TIME: 1489.829220 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 2.823772 GB ] [ VIRT MEM : 12.256046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.863163 s ] [ CPU TIME: 1513.662455 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 2.823772 GB ] [ VIRT MEM : 12.256046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.864136 s ] [ CPU TIME: 1513.787148 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.823772 GB ] [ VIRT MEM : 12.256046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.864366 s ] [ CPU TIME: 1513.820679 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798184649945 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.823772 GB ] [ VIRT MEM : 12.256046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.865309 s ] [ CPU TIME: 1513.936690 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.832474 GB ] [ VIRT MEM : 12.263405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.215398 s ] [ CPU TIME: 1554.673523 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.263538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.758425 s ] [ CPU TIME: 1631.140524 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.765944 s ] [ CPU TIME: 1632.095776 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.785353 s ] [ CPU TIME: 1634.560980 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.786315 s ] [ CPU TIME: 1634.684264 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.792991 s ] [ CPU TIME: 1635.532376 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.793976 s ] [ CPU TIME: 1635.657656 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.797069 s ] [ CPU TIME: 1636.051037 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.798222 s ] [ CPU TIME: 1636.196322 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.799097 s ] [ CPU TIME: 1636.308920 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.832783 GB ] [ VIRT MEM : 12.268433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.799955 s ] [ CPU TIME: 1636.418212 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 2.852261 GB ] [ VIRT MEM : 12.280167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.820004 s ] [ CPU TIME: 1638.941280 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.852261 GB ] [ VIRT MEM : 12.280167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.820877 s ] [ CPU TIME: 1639.051970 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.852261 GB ] [ VIRT MEM : 12.280167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.821809 s ] [ CPU TIME: 1639.170591 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.852261 GB ] [ VIRT MEM : 12.280167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.828570 s ] [ CPU TIME: 1640.028902 s ] <<<<< .. + +* Energy of state 1 -230.7192672531005 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.852428 GB ] [ VIRT MEM : 12.280357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.667639 s ] [ CPU TIME: 1703.874734 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.852428 GB ] [ VIRT MEM : 12.280357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.668410 s ] [ CPU TIME: 1703.974932 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.852428 GB ] [ VIRT MEM : 12.280357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.669225 s ] [ CPU TIME: 1704.077016 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.852428 GB ] [ VIRT MEM : 12.280357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.670031 s ] [ CPU TIME: 1704.179640 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 2.852791 GB ] [ VIRT MEM : 12.293842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.670659 s ] [ CPU TIME: 1704.259958 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 2.853020 GB ] [ VIRT MEM : 12.301296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.671711 s ] [ CPU TIME: 1704.393910 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7192672531005 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 108 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.857021 GB ] [ VIRT MEM : 12.308403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.741997 s ] [ CPU TIME: 1711.414409 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.857140 GB ] [ VIRT MEM : 12.308403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.207567 s ] [ CPU TIME: 1730.893479 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.857140 GB ] [ VIRT MEM : 12.308403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.220867 s ] [ CPU TIME: 1730.893752 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.857140 GB ] [ VIRT MEM : 12.308403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.221501 s ] [ CPU TIME: 1730.894015 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.857140 GB ] [ VIRT MEM : 12.308403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.223536 s ] [ CPU TIME: 1730.894251 s ] <<<<< .. + + Overlap of perturbed states: + 0.472116979279136 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4491128667946496E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.71926725 +# PT2 -0.98041968 0.00000000 +# rPT2 -0.66599305 0.00000000 +# +# E+PT2 -231.69968694 0.00000000 +# E+rPT2 -231.38526031 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -230.719267253101 + Variance = 2.44106293207309 +/- 0.000000000000000E+000 + PT norm = 0.687107691180310 +/- 0.000000000000000E+000 + PT2 = -0.980419683169325 +/- 0.000000000000000E+000 + rPT2 = -0.665993054199684 +/- 0.000000000000000E+000 + E+PT2 = -231.699686936270 +/- 0.000000000000000E+000 + E+rPT2 = -231.385260307300 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.857376 GB ] [ VIRT MEM : 12.308407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.854694 s ] [ CPU TIME: 1731.527001 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 = 203.879818464995 + Ven = -945.136273638773 + Vee = 279.805546244189 + Vecp = 0.000000000000000E+000 + T = 230.731641676489 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.860775 GB ] [ VIRT MEM : 12.308407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.098498 s ] [ CPU TIME: 1821.479038 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.860779 GB ] [ VIRT MEM : 12.308407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.415689 s ] [ CPU TIME: 1844.568543 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.860779 GB ] [ VIRT MEM : 12.308407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.677803 s ] [ CPU TIME: 1855.670611 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.860779 GB ] [ VIRT MEM : 12.308407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.548153 s ] [ CPU TIME: 1946.881239 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.861305 GB ] [ VIRT MEM : 12.308407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.569877 s ] [ CPU TIME: 1949.602935 s ] <<<<< .. + +* Energy of state 1 -230.7697128202167 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.861423 GB ] [ VIRT MEM : 12.308407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.096011 s ] [ CPU TIME: 2120.687245 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 : 2.861427 GB ] [ VIRT MEM : 12.308407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37.096730 s ] [ CPU TIME: 2120.752751 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7697128202167 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.377451613960309 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6980787544940076E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.76971282 +# PT2 -0.87125328 0.00000000 +# rPT2 -0.63251098 0.00000000 +# +# E+PT2 -231.64096610 0.00000000 +# E+rPT2 -231.40222380 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -230.769712820217 + Variance = 2.33054346860360 +/- 0.000000000000000E+000 + PT norm = 0.614370909109724 +/- 0.000000000000000E+000 + PT2 = -0.871253275022482 +/- 0.000000000000000E+000 + rPT2 = -0.632510983465723 +/- 0.000000000000000E+000 + E+PT2 = -231.640966095239 +/- 0.000000000000000E+000 + E+rPT2 = -231.402223803682 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.272872507564 + Vee = 279.785562197476 + Vecp = 0.000000000000000E+000 + T = 230.837779024877 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6660 -231.72268181 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.873459 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.639490 s ] [ CPU TIME: 2296.054321 s ] <<<<< .. + +* Energy of state 1 -230.8283610332208 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.873459 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.977668 s ] [ CPU TIME: 2464.354921 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 : 2.873459 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.979028 s ] [ CPU TIME: 2464.467756 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8283610332208 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.314543243962393 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1537851448884058 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.82836103 +# PT2 -0.76757777 0.00000000 +# rPT2 -0.58391215 0.00000000 +# +# E+PT2 -231.59593880 0.00000000 +# E+rPT2 -231.41227318 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -230.828361033221 + Variance = 2.17128164959887 +/- 0.000000000000000E+000 + PT norm = 0.560841549782462 +/- 0.000000000000000E+000 + PT2 = -0.767577767600621 +/- 0.000000000000000E+000 + rPT2 = -0.583912146767368 +/- 0.000000000000000E+000 + E+PT2 = -231.595938800821 +/- 0.000000000000000E+000 + E+rPT2 = -231.412273179988 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.295543497415 + Vee = 279.683193090395 + Vecp = 0.000000000000000E+000 + T = 230.904170908805 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6325 -231.53301584 + -0.6660 -231.60090338 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.874592 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.044970 s ] [ CPU TIME: 2644.164512 s ] <<<<< .. + +* Energy of state 1 -230.9027721510769 +* S^2 of state 1 0.1830342211739781E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.874672 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.076804 s ] [ CPU TIME: 2815.304093 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 16 +* Number of unique alpha determinants 16 + +.. >>>>> [ RES MEM : 2.874672 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.078116 s ] [ CPU TIME: 2815.405549 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9027721510769 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.246675619187979 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2597951748587577 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.90277215 +# PT2 -0.64123463 0.00000000 +# rPT2 -0.51435564 0.00000000 +# +# E+PT2 -231.54400678 0.00000000 +# E+rPT2 -231.41712779 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.830342211739781E-002 + E = -230.902772151077 + Variance = 1.94304131429714 +/- 0.000000000000000E+000 + PT norm = 0.496664493584934 +/- 0.000000000000000E+000 + PT2 = -0.641234631001962 +/- 0.000000000000000E+000 + rPT2 = -0.514355636007087 +/- 0.000000000000000E+000 + E+PT2 = -231.544006782079 +/- 0.000000000000000E+000 + E+rPT2 = -231.417127787084 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.376481143638 + Vee = 279.584560248625 + Vecp = 0.000000000000000E+000 + T = 231.009330278942 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5839 -231.45302658 + -0.6325 -231.48107504 + -0.6660 -231.52177871 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.875042 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.373383 s ] [ CPU TIME: 2986.505127 s ] <<<<< .. + +* Energy of state 1 -230.9478548721220 +* S^2 of state 1 0.1438431274111914E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.875095 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.014215 s ] [ CPU TIME: 3157.615122 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 33 +* Number of unique alpha determinants 32 + +.. >>>>> [ RES MEM : 2.875095 GB ] [ VIRT MEM : 12.321163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.015003 s ] [ CPU TIME: 3157.696377 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9478548721220 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.219321537455728 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3195771659440940 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.94785487 +# PT2 -0.58570590 0.00000000 +# rPT2 -0.48035393 0.00000000 +# +# E+PT2 -231.53356077 0.00000000 +# E+rPT2 -231.42820881 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.438431274111914E-002 + E = -230.947854872122 + Variance = 1.82275888490073 +/- 0.000000000000000E+000 + PT norm = 0.468317774012185 +/- 0.000000000000000E+000 + PT2 = -0.585705898245874 +/- 0.000000000000000E+000 + rPT2 = -0.480353934752949 +/- 0.000000000000000E+000 + E+PT2 = -231.533560770368 +/- 0.000000000000000E+000 + E+rPT2 = -231.428208806875 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.344429647766 + Vee = 279.491479189117 + Vecp = 0.000000000000000E+000 + T = 231.025277121533 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5144 -231.58475425 + -0.5839 -231.49363126 + -0.6325 -231.49924284 + -0.6660 -231.52342628 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.875736 GB ] [ VIRT MEM : 12.324425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.477205 s ] [ CPU TIME: 3333.728897 s ] <<<<< .. + +* Energy of state 1 -230.9838709560046 +* S^2 of state 1 0.1980625226945607E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.875912 GB ] [ VIRT MEM : 12.324554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.668522 s ] [ CPU TIME: 3504.809559 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 63 +* Number of unique alpha determinants 63 + +.. >>>>> [ RES MEM : 2.875912 GB ] [ VIRT MEM : 12.324554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 86.669636 s ] [ CPU TIME: 3504.908931 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9838709560046 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.192841436046880 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3664368474428660 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.98387096 +# PT2 -0.53957823 0.00000000 +# rPT2 -0.45234699 0.00000000 +# +# E+PT2 -231.52344918 0.00000000 +# E+rPT2 -231.43621794 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.980625226945607E-002 + E = -230.983870956005 + Variance = 1.73458650010473 +/- 0.000000000000000E+000 + PT norm = 0.439137149472554 +/- 0.000000000000000E+000 + PT2 = -0.539578227471184 +/- 0.000000000000000E+000 + rPT2 = -0.452346985245051 +/- 0.000000000000000E+000 + E+PT2 = -231.523449183476 +/- 0.000000000000000E+000 + E+rPT2 = -231.436217941250 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.335226156483 + Vee = 279.429866956445 + Vecp = 0.000000000000000E+000 + T = 231.041669779040 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4804 -231.56557540 + -0.5144 -231.57598957 + -0.5839 -231.51438743 + -0.6325 -231.51193781 + -0.6660 -231.52808654 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.883865 GB ] [ VIRT MEM : 12.329315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.009266 s ] [ CPU TIME: 3732.718256 s ] <<<<< .. + +* Energy of state 1 -231.0291966475325 +* S^2 of state 1 0.5189672176957105E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.884007 GB ] [ VIRT MEM : 12.329315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.199661 s ] [ CPU TIME: 3903.818341 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 73 +* Number of unique alpha determinants 73 + +.. >>>>> [ RES MEM : 2.884041 GB ] [ VIRT MEM : 12.329315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.201071 s ] [ CPU TIME: 3903.927026 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.0291966475325 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.158065748900939 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4272540950650555 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.02919665 +# PT2 -0.47651769 0.00000000 +# rPT2 -0.41147723 0.00000000 +# +# E+PT2 -231.50571434 0.00000000 +# E+rPT2 -231.44067388 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 5.189672176957105E-002 + E = -231.029196647533 + Variance = 1.63239980496056 +/- 0.000000000000000E+000 + PT norm = 0.397574834340579 +/- 0.000000000000000E+000 + PT2 = -0.476517691169037 +/- 0.000000000000000E+000 + rPT2 = -0.411477234018254 +/- 0.000000000000000E+000 + E+PT2 = -231.505714338702 +/- 0.000000000000000E+000 + E+rPT2 = -231.440673881551 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.342531219327 + Vee = 279.364405546572 + Vecp = 0.000000000000000E+000 + T = 231.069110560227 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4523 -231.48553635 + -0.4804 -231.51376764 + -0.5144 -231.53757775 + -0.5839 -231.51433231 + -0.6325 -231.51254482 + -0.6660 -231.52474132 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.893482 GB ] [ VIRT MEM : 12.337326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.201518 s ] [ CPU TIME: 4204.103890 s ] <<<<< .. + +* Energy of state 1 -231.0774965021680 +* S^2 of state 1 0.2953335731028792E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.893509 GB ] [ VIRT MEM : 12.337326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.108313 s ] [ CPU TIME: 4375.189818 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 130 +* Number of unique alpha determinants 130 + +.. >>>>> [ RES MEM : 2.893509 GB ] [ VIRT MEM : 12.337326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 118.109735 s ] [ CPU TIME: 4375.314968 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.0774965021680 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.131881302584302 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4877456695908000 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.07749650 +# PT2 -0.42230780 0.00000000 +# rPT2 -0.37310255 0.00000000 +# +# E+PT2 -231.49980430 0.00000000 +# E+rPT2 -231.45059905 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.953335731028792E-002 + E = -231.077496502168 + Variance = 1.52168945491366 +/- 0.000000000000000E+000 + PT norm = 0.363154653810607 +/- 0.000000000000000E+000 + PT2 = -0.422307795216794 +/- 0.000000000000000E+000 + rPT2 = -0.373102545516552 +/- 0.000000000000000E+000 + E+PT2 = -231.499804297385 +/- 0.000000000000000E+000 + E+rPT2 = -231.450599047685 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.336457262073 + Vee = 279.292055875085 + Vecp = 0.000000000000000E+000 + T = 231.087086419826 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4115 -231.54709767 + -0.4523 -231.51699860 + -0.4804 -231.52310249 + -0.5144 -231.53462633 + -0.5839 -231.51971899 + -0.6325 -231.51695123 + -0.6660 -231.52556972 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.904617 GB ] [ VIRT MEM : 12.343601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.210359 s ] [ CPU TIME: 4788.591776 s ] <<<<< .. + +* Energy of state 1 -231.1241834261461 +* S^2 of state 1 0.2717890939263570E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.904621 GB ] [ VIRT MEM : 12.343601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.748130 s ] [ CPU TIME: 4956.324326 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 236 +* Number of unique alpha determinants 237 + +.. >>>>> [ RES MEM : 2.904621 GB ] [ VIRT MEM : 12.343601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.749334 s ] [ CPU TIME: 4956.455002 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.1241834261461 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.109440343335220 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5437260522237587 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.12418343 +# PT2 -0.37420456 0.00000000 +# rPT2 -0.33729129 0.00000000 +# +# E+PT2 -231.49838799 0.00000000 +# E+rPT2 -231.46147471 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.717890939263570E-002 + E = -231.124183426146 + Variance = 1.41878456262284 +/- 0.000000000000000E+000 + PT norm = 0.330817688969650 +/- 0.000000000000000E+000 + PT2 = -0.374204560670785 +/- 0.000000000000000E+000 + rPT2 = -0.337291286474985 +/- 0.000000000000000E+000 + E+PT2 = -231.498387986817 +/- 0.000000000000000E+000 + E+rPT2 = -231.461474712621 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.325381108546 + Vee = 279.224910369561 + Vecp = 0.000000000000000E+000 + T = 231.096468847844 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3731 -231.56390806 + -0.4115 -231.55567197 + -0.4523 -231.53466443 + -0.4804 -231.53418401 + -0.5144 -231.53933593 + -0.5839 -231.52718163 + -0.6325 -231.52333588 + =========== =================== + +* Number of unique alpha determinants 465 +* Number of unique beta determinants 466 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.913494 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.788285 s ] [ CPU TIME: 5565.353471 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.913494 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.804281 s ] [ CPU TIME: 5567.387265 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.913494 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.809319 s ] [ CPU TIME: 5568.028216 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.913494 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.858355 s ] [ CPU TIME: 5574.255773 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.913494 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.858628 s ] [ CPU TIME: 5574.290895 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) 0.4382472485303879E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.1241834261 0.027179 0.170E-01 + 1 -231.1744427504 0.024700 0.199E-03 + 2 -231.1749365627 0.024571 0.411E-05 + 3 -231.1749479982 0.024387 0.816E-07 + 4 -231.1749482032 0.024382 0.207E-08 + 5 -231.1749482082 0.024384 0.485E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.913990 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.871424 s ] [ CPU TIME: 5575.924442 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.913990 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.871717 s ] [ CPU TIME: 5575.962507 s ] <<<<< .. + +* Energy of state 1 -231.1749482082190 +* S^2 of state 1 0.2438361226649978E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.914089 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.461801 s ] [ CPU TIME: 5747.152629 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 59 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.914089 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.468625 s ] [ CPU TIME: 5747.256742 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.1749482082190 + +.. >>>>> [ RES MEM : 2.914143 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.471427 s ] [ CPU TIME: 5747.616652 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 59 + +.. >>>>> [ RES MEM : 2.914143 GB ] [ VIRT MEM : 12.343609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.477358 s ] [ CPU TIME: 5748.372821 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) 0.3701568990945816E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.500158 0.263E-03 1.297933 0.455E-03 0.090030 0.727E-04 2.1349 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.999478483623699E-002 + ------- + +.. >>>>> [ RES MEM : 2.921627 GB ] [ VIRT MEM : 12.357067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.321858 s ] [ CPU TIME: 6084.568742 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 59 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.921627 GB ] [ VIRT MEM : 12.357067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.328627 s ] [ CPU TIME: 6084.903475 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6030101178421046 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.17494821 +# PT2 -0.32485749 0.00024828 +# rPT2 -0.29803582 0.00022778 +# +# E+PT2 -231.49980570 0.00024828 +# E+rPT2 -231.47298403 0.00022778 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 2.438361226649978E-002 + E = -231.174948208219 + Variance = 1.29504946103261 +/- 1.646345689834121E-003 + PT norm = 0.299991307934475 +/- 1.143664202784034E-004 + PT2 = -0.324857493102120 +/- 2.482784517692847E-004 + rPT2 = -0.298035823309859 +/- 2.277794859418402E-004 + E+PT2 = -231.499805701321 +/- 2.482784517692847E-004 + E+rPT2 = -231.472984031529 +/- 2.277794859418402E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.326862845900 + Vee = 279.146353925286 + Vecp = 0.000000000000000E+000 + T = 231.125742247401 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3373 -231.56036523 + -0.3731 -231.56189731 + -0.4115 -231.55815860 + -0.4523 -231.54439970 + -0.4804 -231.54205246 + -0.5144 -231.54411781 + -0.5839 -231.53404429 + =========== =================== + +* Number of unique alpha determinants 742 +* Number of unique beta determinants 741 + +.. >>>>> [ RES MEM : 2.922966 GB ] [ VIRT MEM : 12.357067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.707571 s ] [ CPU TIME: 6228.450249 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) 0.7624085992574692E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.1749482082 0.024384 0.168E-01 + 1 -231.2279363947 0.022425 0.312E-03 + 2 -231.2283934239 0.021747 0.400E-04 + 3 -231.2284332322 0.021735 0.650E-06 + 4 -231.2284348276 0.021730 0.150E-07 + 5 -231.2284348700 0.021729 0.376E-09 + 6 -231.2284348711 0.021729 0.769E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.914913 GB ] [ VIRT MEM : 12.353409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.729075 s ] [ CPU TIME: 6231.205424 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.914913 GB ] [ VIRT MEM : 12.353409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 156.729338 s ] [ CPU TIME: 6231.241863 s ] <<<<< .. + +* Energy of state 1 -231.2284348710865 +* S^2 of state 1 0.2172867857472165E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.914982 GB ] [ VIRT MEM : 12.353409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.238672 s ] [ CPU TIME: 6382.153589 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 73 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.915012 GB ] [ VIRT MEM : 12.353409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.248504 s ] [ CPU TIME: 6382.770853 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.2284348710865 + +.. >>>>> [ RES MEM : 2.915070 GB ] [ VIRT MEM : 12.353409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.251934 s ] [ CPU TIME: 6383.215474 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 73 + +.. >>>>> [ RES MEM : 2.915070 GB ] [ VIRT MEM : 12.353409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.256566 s ] [ CPU TIME: 6383.803760 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) 0.6156973987817764E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.504158 0.114E-02 1.164410 0.811E-02 0.072196 0.185E-03 3.2844 + 10 -231.503654 0.312E-03 1.161005 0.206E-02 0.072125 0.547E-04 4.4983 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.214771103116140E-002 + ------- + +.. >>>>> [ RES MEM : 2.964718 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.550605 s ] [ CPU TIME: 7026.741619 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 73 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.964718 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.555685 s ] [ CPU TIME: 7026.805956 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6634240706413072 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.22843487 +# PT2 -0.27533407 0.00017853 +# rPT2 -0.25680610 0.00016651 +# +# E+PT2 -231.50376894 0.00017853 +# E+rPT2 -231.48524097 0.00016651 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 2.172867857472165E-002 + E = -231.228434871086 + Variance = 1.16155249749230 +/- 1.215844674700703E-003 + PT norm = 0.268603259531900 +/- 6.173576065326274E-005 + PT2 = -0.275334069252186 +/- 1.785259240989909E-004 + rPT2 = -0.256806097163027 +/- 1.665124331863654E-004 + E+PT2 = -231.503768940339 +/- 1.785259240989909E-004 + E+rPT2 = -231.485240968250 +/- 1.665124331863654E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.308272856278 + Vee = 279.056817073997 + Vecp = 0.000000000000000E+000 + T = 231.143202446200 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2980 -231.56158530 + -0.3373 -231.56105008 + -0.3731 -231.56163085 + -0.4115 -231.55949649 + -0.4523 -231.55029418 + -0.4804 -231.54766035 + -0.5144 -231.54822686 + =========== =================== + +* Number of unique alpha determinants 1257 +* Number of unique beta determinants 1256 + +.. >>>>> [ RES MEM : 2.965221 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.320110 s ] [ CPU TIME: 7163.552454 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) 0.1391310244798660E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.2284348711 0.021729 0.152E-01 + 1 -231.2803305389 0.016716 0.277E-03 + 2 -231.2808732592 0.016254 0.282E-04 + 3 -231.2809043313 0.016198 0.371E-06 + 4 -231.2809053424 0.016207 0.124E-07 + 5 -231.2809053741 0.016208 0.402E-09 + 6 -231.2809053751 0.016209 0.103E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.968468 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.355399 s ] [ CPU TIME: 7168.070073 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.968468 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.355680 s ] [ CPU TIME: 7168.108240 s ] <<<<< .. + +* Energy of state 1 -231.2809053751409 +* S^2 of state 1 0.1620924378288439E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.968586 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184.016281 s ] [ CPU TIME: 7339.596882 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 84 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.968586 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184.021826 s ] [ CPU TIME: 7339.856895 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.2809053751409 + +.. >>>>> [ RES MEM : 2.968731 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184.026241 s ] [ CPU TIME: 7340.423194 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 84 + +.. >>>>> [ RES MEM : 2.968731 GB ] [ VIRT MEM : 12.409107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184.029661 s ] [ CPU TIME: 7340.859741 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) 0.1106773331761360 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.509770 0.633E-03 1.027100 0.445E-02 0.056621 0.153E-03 5.6710 + 18 -231.510394 0.213E-03 1.027940 0.154E-02 0.056805 0.400E-04 6.9145 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.679579444549202E-002 + ------- + +.. >>>>> [ RES MEM : 3.065971 GB ] [ VIRT MEM : 12.503075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.960269 s ] [ CPU TIME: 8304.867842 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 84 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.065971 GB ] [ VIRT MEM : 12.503075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.964680 s ] [ CPU TIME: 8304.884413 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7200053132611002 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.28090538 +# PT2 -0.22959006 0.00018394 +# rPT2 -0.21725111 0.00017406 +# +# E+PT2 -231.51049543 0.00018394 +# E+rPT2 -231.49815649 0.00017406 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.620924378288439E-002 + E = -231.280905375141 + Variance = 1.02937211220255 +/- 1.448090653086986E-003 + PT norm = 0.238318682535575 +/- 6.430749150188714E-005 + PT2 = -0.229590059240784 +/- 1.839415433535016E-004 + rPT2 = -0.217251109862007 +/- 1.740559002224427E-004 + E+PT2 = -231.510495434382 +/- 1.839415433535016E-004 + E+rPT2 = -231.498156485003 +/- 1.740559002224427E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.300663559001 + Vee = 278.977915361019 + Vecp = 0.000000000000000E+000 + T = 231.162024357847 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2568 -231.56909344 + -0.2980 -231.56562904 + -0.3373 -231.56397585 + -0.3731 -231.56357584 + -0.4115 -231.56177545 + -0.4523 -231.55507835 + -0.4804 -231.55250786 + =========== =================== + +* Number of unique alpha determinants 2361 +* Number of unique beta determinants 2360 + +.. >>>>> [ RES MEM : 3.066978 GB ] [ VIRT MEM : 12.503075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.624253 s ] [ CPU TIME: 8456.760981 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) 0.2687955647706985E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.2809053751 0.016209 0.135E-01 + 1 -231.3262204701 0.013086 0.184E-03 + 2 -231.3267152598 0.012907 0.567E-05 + 3 -231.3267302756 0.012858 0.211E-06 + 4 -231.3267308612 0.012848 0.821E-08 + 5 -231.3267308849 0.012846 0.381E-09 + 6 -231.3267308860 0.012846 0.184E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.073776 GB ] [ VIRT MEM : 12.512863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.687549 s ] [ CPU TIME: 8464.860522 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.071323 GB ] [ VIRT MEM : 12.507969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 196.688257 s ] [ CPU TIME: 8464.957798 s ] <<<<< .. + +* Energy of state 1 -231.3267308860122 +* S^2 of state 1 0.1284579362128270E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.066635 GB ] [ VIRT MEM : 12.503075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.564301 s ] [ CPU TIME: 8637.538815 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 94 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.066635 GB ] [ VIRT MEM : 12.503075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.570631 s ] [ CPU TIME: 8637.996648 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -231.3267308860122 + +.. >>>>> [ RES MEM : 3.067101 GB ] [ VIRT MEM : 12.503075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.576843 s ] [ CPU TIME: 8638.792539 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 94 + +.. >>>>> [ RES MEM : 3.067101 GB ] [ VIRT MEM : 12.503075 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.579272 s ] [ CPU TIME: 8639.103797 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10497 +* Number of fragmented tasks 257 +* Number of threads for PT2 128 +* Memory (Gb) 0.2089584797620773 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.517794 0.100E-02 0.917413 0.743E-02 0.043877 0.153E-03 5.7912 + 12 -231.517668 0.366E-03 0.916413 0.210E-02 0.043865 0.723E-04 7.3556 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.387822366021637E-002 + ------- + +.. >>>>> [ RES MEM : 3.302841 GB ] [ VIRT MEM : 12.730133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 212.878825 s ] [ CPU TIME: 9662.984742 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 94 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.302841 GB ] [ VIRT MEM : 12.730133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 212.881160 s ] [ CPU TIME: 9663.012389 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7675903704263913 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.32673089 +# PT2 -0.19105598 0.00034340 +# rPT2 -0.18302517 0.00032896 +# +# E+PT2 -231.51778687 0.00034340 +# E+rPT2 -231.50975605 0.00032896 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.284579362128270E-002 + E = -231.326730886012 + Variance = 0.917528389559945 +/- 2.108588928774081E-003 + PT norm = 0.209471295551960 +/- 1.559661787127851E-004 + PT2 = -0.191055984801716 +/- 3.433964898513855E-004 + rPT2 = -0.183025165647966 +/- 3.289622123233039E-004 + E+PT2 = -231.517786870814 +/- 3.433964898513855E-004 + E+rPT2 = -231.509756051660 +/- 3.289622123233039E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.280002267523 + Vee = 278.902055512328 + Vecp = 0.000000000000000E+000 + T = 231.171397404189 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2173 -231.57178539 + -0.2568 -231.57046133 + -0.2980 -231.56796069 + -0.3373 -231.56627979 + -0.3731 -231.56552686 + -0.4115 -231.56392063 + -0.4523 -231.55875611 + =========== =================== + +* Number of unique alpha determinants 4290 +* Number of unique beta determinants 4290 + +.. >>>>> [ RES MEM : 3.306225 GB ] [ VIRT MEM : 12.730133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.113552 s ] [ CPU TIME: 9816.724658 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) 0.5134801194071770E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.3267308860 0.012846 0.107E-01 + 1 -231.3649190648 0.009539 0.201E-03 + 2 -231.3654148618 0.009498 0.222E-04 + 3 -231.3654485059 0.009510 0.843E-06 + 4 -231.3654507827 0.009503 0.498E-07 + 5 -231.3654509178 0.009505 0.282E-08 + 6 -231.3654509254 0.009506 0.140E-09 + 7 -231.3654509258 0.009506 0.738E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.320736 GB ] [ VIRT MEM : 12.755543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.256311 s ] [ CPU TIME: 9834.999962 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.312481 GB ] [ VIRT MEM : 12.740391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 218.257864 s ] [ CPU TIME: 9835.201724 s ] <<<<< .. + +* Energy of state 1 -231.3654509257877 +* S^2 of state 1 0.9506068331628538E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.313251 GB ] [ VIRT MEM : 12.740391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228.473392 s ] [ CPU TIME: 10008.471541 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.314350 GB ] [ VIRT MEM : 12.740391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228.485773 s ] [ CPU TIME: 10009.382941 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -231.3654509257877 + +.. >>>>> [ RES MEM : 3.305481 GB ] [ VIRT MEM : 12.733868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228.494967 s ] [ CPU TIME: 10010.558759 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.301746 GB ] [ VIRT MEM : 12.730133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 228.497534 s ] [ CPU TIME: 10010.885831 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21104 +* Number of fragmented tasks 312 +* Number of threads for PT2 128 +* Memory (Gb) 0.4054540380835533 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.524695 0.114E-02 0.819638 0.393E-02 0.033875 0.307E-03 7.3201 + 9 -231.524772 0.346E-03 0.820171 0.179E-02 0.033882 0.805E-04 8.6621 + 13 -231.524840 0.294E-03 0.820380 0.197E-02 0.033903 0.580E-04 10.2056 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.390815640884627E-002 + ------- + +.. >>>>> [ RES MEM : 3.686420 GB ] [ VIRT MEM : 13.098679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.791739 s ] [ CPU TIME: 11392.938970 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.686420 GB ] [ VIRT MEM : 13.098679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 239.793403 s ] [ CPU TIME: 11392.942199 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8067848087366063 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.36545093 +# PT2 -0.15926326 0.00023684 +# rPT2 -0.15404004 0.00022907 +# +# E+PT2 -231.52471418 0.00023684 +# E+rPT2 -231.51949097 0.00022907 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 9.506068331628538E-003 + E = -231.365450925788 + Variance = 0.818769810590023 +/- 1.754095855924249E-003 + PT norm = 0.184141674829046 +/- 1.170235376005986E-004 + PT2 = -0.159263257966532 +/- 2.368391708142043E-004 + rPT2 = -0.154040044059342 +/- 2.290717694276020E-004 + E+PT2 = -231.524714183754 +/- 2.368391708142043E-004 + E+rPT2 = -231.519490969847 +/- 2.290717694276020E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.318480256366 + Vee = 278.867507759466 + Vecp = 0.000000000000000E+000 + T = 231.205703106118 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1830 -231.57122673 + -0.2173 -231.57150500 + -0.2568 -231.57082645 + -0.2980 -231.56908099 + -0.3373 -231.56765971 + -0.3731 -231.56687112 + -0.4115 -231.56547838 + =========== =================== + +* Number of unique alpha determinants 8025 +* Number of unique beta determinants 8023 + +.. >>>>> [ RES MEM : 3.689667 GB ] [ VIRT MEM : 13.098679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.859712 s ] [ CPU TIME: 11539.320304 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) 0.9963930398225784E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.3654509258 0.009506 0.780E-02 + 1 -231.3947317314 0.006624 0.236E-03 + 2 -231.3951692067 0.006599 0.343E-04 + 3 -231.3952188346 0.006597 0.113E-05 + 4 -231.3952219228 0.006580 0.659E-07 + 5 -231.3952221125 0.006578 0.425E-08 + 6 -231.3952221247 0.006579 0.272E-09 + 7 -231.3952221255 0.006579 0.174E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.718513 GB ] [ VIRT MEM : 13.148983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 244.221068 s ] [ CPU TIME: 11585.575492 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.702015 GB ] [ VIRT MEM : 13.118702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 244.223856 s ] [ CPU TIME: 11585.936171 s ] <<<<< .. + +* Energy of state 1 -231.3952221255203 +* S^2 of state 1 0.6578743064320915E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.682907 GB ] [ VIRT MEM : 13.098679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.777224 s ] [ CPU TIME: 11760.712020 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.683037 GB ] [ VIRT MEM : 13.098679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.792330 s ] [ CPU TIME: 11762.348196 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -231.3952221255203 + +.. >>>>> [ RES MEM : 3.683952 GB ] [ VIRT MEM : 13.098679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.804095 s ] [ CPU TIME: 11763.853468 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.683952 GB ] [ VIRT MEM : 13.098679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.805943 s ] [ CPU TIME: 11764.091894 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 46847 +* Number of fragmented tasks 5023 +* Number of threads for PT2 128 +* Memory (Gb) 0.7984447970986366 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.532468 0.138E-02 0.744697 0.695E-02 0.027328 0.290E-03 8.3305 + 8 -231.531157 0.879E-03 0.739546 0.584E-02 0.027041 0.144E-03 10.1142 + 10 -231.530984 0.687E-03 0.736731 0.476E-02 0.027064 0.111E-03 11.3325 + 13 -231.531094 0.517E-03 0.738871 0.390E-02 0.027046 0.839E-04 12.6118 + 15 -231.530942 0.482E-03 0.738835 0.357E-02 0.026998 0.832E-04 13.9842 + 19 -231.530705 0.422E-03 0.736715 0.300E-02 0.026974 0.730E-04 15.7332 + 22 -231.530552 0.366E-03 0.735992 0.259E-02 0.026941 0.628E-04 16.8966 + 25 -231.530516 0.373E-03 0.735760 0.260E-02 0.026935 0.628E-04 18.2222 + 28 -231.530603 0.393E-03 0.735798 0.261E-02 0.026963 0.682E-04 19.8442 + 30 -231.530748 0.394E-03 0.736917 0.265E-02 0.026981 0.678E-04 21.0185 + 33 -231.530808 0.350E-03 0.737020 0.235E-02 0.026999 0.610E-04 22.2874 + 35 -231.530928 0.333E-03 0.738044 0.228E-02 0.027012 0.563E-04 23.3326 + 39 -231.530838 0.296E-03 0.737646 0.208E-02 0.026993 0.496E-04 24.4728 + 42 -231.530878 0.276E-03 0.738121 0.195E-02 0.026995 0.455E-04 25.9694 + 46 -231.530902 0.262E-03 0.738318 0.178E-02 0.026998 0.436E-04 27.1319 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.699791948487225E-002 + ------- + +.. >>>>> [ RES MEM : 4.263893 GB ] [ VIRT MEM : 13.668423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281.078004 s ] [ CPU TIME: 15330.483972 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.263893 GB ] [ VIRT MEM : 13.668423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 281.080867 s ] [ CPU TIME: 15330.503952 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8359178583749480 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.39522213 +# PT2 -0.13566494 0.00024935 +# rPT2 -0.13209855 0.00024280 +# +# E+PT2 -231.53088706 0.00024935 +# E+rPT2 -231.52732068 0.00024280 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.578743064320915E-003 + E = -231.395222125520 + Variance = 0.738129667903690 +/- 1.718697668526441E-003 + PT norm = 0.164310436323662 +/- 1.243957010529611E-004 + PT2 = -0.135664936981772 +/- 2.493506644240863E-004 + rPT2 = -0.132098550939441 +/- 2.427956860410751E-004 + E+PT2 = -231.530887062502 +/- 2.493506644240863E-004 + E+rPT2 = -231.527320676460 +/- 2.427956860410751E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.312828393861 + Vee = 278.806800336420 + Vecp = 0.000000000000000E+000 + T = 231.230987466926 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1540 -231.57445935 + -0.1830 -231.57272047 + -0.2173 -231.57228061 + -0.2568 -231.57156010 + -0.2980 -231.57011001 + -0.3373 -231.56884148 + -0.3731 -231.56805228 + =========== =================== + +* Number of unique alpha determinants 15124 +* Number of unique beta determinants 15123 + +.. >>>>> [ RES MEM : 4.269489 GB ] [ VIRT MEM : 13.668423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 285.108164 s ] [ CPU TIME: 15446.994749 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) 0.1942745335400105 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.3952221255 0.006579 0.541E-02 + 1 -231.4175870944 0.005321 0.288E-03 + 2 -231.4179576480 0.005327 0.363E-04 + 3 -231.4180194800 0.005348 0.178E-05 + 4 -231.4180248597 0.005345 0.167E-06 + 5 -231.4180253232 0.005344 0.148E-07 + 6 -231.4180253650 0.005344 0.123E-08 + 7 -231.4180253685 0.005345 0.109E-09 + 8 -231.4180253689 0.005345 0.101E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.349503 GB ] [ VIRT MEM : 13.767555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 286.187907 s ] [ CPU TIME: 15584.862789 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.313011 GB ] [ VIRT MEM : 13.707977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 286.193380 s ] [ CPU TIME: 15585.566616 s ] <<<<< .. + +* Energy of state 1 -231.4180253688516 +* S^2 of state 1 0.5344803886951642E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.277660 GB ] [ VIRT MEM : 13.668423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295.170354 s ] [ CPU TIME: 15763.319053 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.278015 GB ] [ VIRT MEM : 13.668423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295.203918 s ] [ CPU TIME: 15767.246701 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -231.4180253688516 + +.. >>>>> [ RES MEM : 4.289436 GB ] [ VIRT MEM : 13.678211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295.226621 s ] [ CPU TIME: 15770.152042 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.289436 GB ] [ VIRT MEM : 13.678211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 295.228621 s ] [ CPU TIME: 15770.410008 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 95696 +* Number of fragmented tasks 5973 +* Number of threads for PT2 128 +* Memory (Gb) 1.584426315128803 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.537445 0.687E-03 0.677957 0.376E-02 0.022563 0.187E-03 8.8487 + 4 -231.537187 0.522E-03 0.678186 0.215E-02 0.022493 0.133E-03 10.5192 + 5 -231.537631 0.617E-03 0.681035 0.368E-02 0.022559 0.122E-03 12.0171 + 6 -231.537613 0.497E-03 0.681201 0.297E-02 0.022550 0.987E-04 13.3770 + 7 -231.537415 0.467E-03 0.680167 0.271E-02 0.022511 0.929E-04 14.4634 + 8 -231.537187 0.470E-03 0.679379 0.233E-02 0.022458 0.101E-03 15.7738 + 9 -231.537092 0.421E-03 0.678068 0.255E-02 0.022462 0.918E-04 17.2651 + 12 -231.537054 0.339E-03 0.676666 0.229E-02 0.022485 0.758E-04 19.1881 + 14 -231.537060 0.309E-03 0.676078 0.213E-02 0.022504 0.673E-04 20.6003 + 17 -231.537061 0.281E-03 0.675519 0.217E-02 0.022519 0.559E-04 22.1560 + 19 -231.536952 0.290E-03 0.675196 0.201E-02 0.022489 0.576E-04 24.0734 + 20 -231.536865 0.294E-03 0.674520 0.201E-02 0.022477 0.589E-04 25.1245 + 23 -231.536884 0.246E-03 0.675603 0.188E-02 0.022458 0.489E-04 26.3274 + 25 -231.537016 0.260E-03 0.676603 0.188E-02 0.022474 0.515E-04 27.5771 + 27 -231.537038 0.269E-03 0.676580 0.194E-02 0.022482 0.507E-04 28.8580 + 28 -231.536979 0.273E-03 0.676262 0.199E-02 0.022472 0.497E-04 30.0817 + 30 -231.537031 0.281E-03 0.676106 0.197E-02 0.022494 0.512E-04 31.6855 + 32 -231.536963 0.253E-03 0.675662 0.179E-02 0.022483 0.477E-04 33.0213 + 34 -231.536974 0.269E-03 0.676039 0.188E-02 0.022478 0.484E-04 34.3342 + 36 -231.536935 0.254E-03 0.675787 0.175E-02 0.022471 0.460E-04 35.3954 + 40 -231.536853 0.253E-03 0.675248 0.178E-02 0.022458 0.444E-04 36.9264 + 42 -231.536824 0.243E-03 0.674977 0.174E-02 0.022453 0.412E-04 38.5972 + 45 -231.537005 0.244E-03 0.676280 0.178E-02 0.022480 0.412E-04 39.9057 + 47 -231.536978 0.243E-03 0.676200 0.175E-02 0.022474 0.414E-04 41.0652 + 50 -231.536977 0.233E-03 0.675888 0.170E-02 0.022481 0.393E-04 42.5127 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.247419802461384E-002 + ------- + +.. >>>>> [ RES MEM : 5.223179 GB ] [ VIRT MEM : 14.670231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 339.207883 s ] [ CPU TIME: 21324.355065 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.223179 GB ] [ VIRT MEM : 14.670231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 339.211598 s ] [ CPU TIME: 21324.362417 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8567695054759505 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.41802537 +# PT2 -0.11893127 0.00022611 +# rPT2 -0.11631714 0.00022114 +# +# E+PT2 -231.53695664 0.00022611 +# E+rPT2 -231.53434250 0.00022114 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 5.344803886951642E-003 + E = -231.418025368852 + Variance = 0.675941346584689 +/- 1.614518549482731E-003 + PT norm = 0.149913968744123 +/- 1.290995889584639E-004 + PT2 = -0.118931270055758 +/- 2.261119817411507E-004 + rPT2 = -0.116317135714064 +/- 2.211419928033309E-004 + E+PT2 = -231.536956638907 +/- 2.261119817411507E-004 + E+rPT2 = -231.534342504566 +/- 2.211419928033309E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.312438957031 + Vee = 278.760251682407 + Vecp = 0.000000000000000E+000 + T = 231.254343440778 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1321 -231.58609698 + -0.1540 -231.57955676 + -0.1830 -231.57609571 + -0.2173 -231.57457533 + -0.2568 -231.57336674 + -0.2980 -231.57182358 + -0.3373 -231.57050879 + =========== =================== + +* Number of unique alpha determinants 26436 +* Number of unique beta determinants 26442 + +.. >>>>> [ RES MEM : 5.244221 GB ] [ VIRT MEM : 14.673897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 361.914014 s ] [ CPU TIME: 21523.882842 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) 0.3684280626475811 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4180253689 0.005345 0.414E-02 + 1 -231.4365573054 0.005020 0.313E-03 + 2 -231.4368854245 0.005082 0.254E-04 + 3 -231.4369413248 0.005137 0.143E-05 + 4 -231.4369459951 0.005152 0.185E-06 + 5 -231.4369465268 0.005158 0.197E-07 + 6 -231.4369465874 0.005162 0.184E-08 + 7 -231.4369465929 0.005164 0.184E-09 + 8 -231.4369465935 0.005164 0.217E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.396530 GB ] [ VIRT MEM : 14.870686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 529.055828 s ] [ CPU TIME: 21960.276996 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.323265 GB ] [ VIRT MEM : 14.752514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 529.065917 s ] [ CPU TIME: 21961.569771 s ] <<<<< .. + +* Energy of state 1 -231.4369465934961 +* S^2 of state 1 0.5164476375503324E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.237373 GB ] [ VIRT MEM : 14.673897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 536.320894 s ] [ CPU TIME: 22140.244371 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.241585 GB ] [ VIRT MEM : 14.677563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 536.400031 s ] [ CPU TIME: 22149.900828 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -231.4369465934961 + +.. >>>>> [ RES MEM : 5.263340 GB ] [ VIRT MEM : 14.698078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 536.452818 s ] [ CPU TIME: 22156.639196 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.263340 GB ] [ VIRT MEM : 14.698078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 536.455465 s ] [ CPU TIME: 22156.976719 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 188182 +* Number of fragmented tasks 6762 +* Number of threads for PT2 128 +* Memory (Gb) 3.156389351189136 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.541221 0.241E-02 0.618319 0.162E-01 0.018826 0.379E-03 31.6633 + 4 -231.540678 0.170E-02 0.613209 0.114E-01 0.018782 0.271E-03 36.4025 + 5 -231.541251 0.143E-02 0.615421 0.928E-02 0.018906 0.240E-03 39.8161 + 6 -231.541046 0.117E-02 0.613032 0.789E-02 0.018903 0.193E-03 44.4237 + 7 -231.540700 0.104E-02 0.610400 0.715E-02 0.018856 0.168E-03 47.7555 + 8 -231.540963 0.927E-03 0.611863 0.586E-02 0.018902 0.161E-03 51.8691 + 9 -231.541372 0.904E-03 0.615638 0.677E-02 0.018938 0.134E-03 55.7021 + 10 -231.541346 0.812E-03 0.615854 0.606E-02 0.018919 0.122E-03 57.3245 + 12 -231.540663 0.857E-03 0.611354 0.620E-02 0.018807 0.131E-03 60.6463 + 14 -231.540507 0.740E-03 0.611592 0.519E-02 0.018755 0.120E-03 63.9592 + 15 -231.540363 0.703E-03 0.609829 0.524E-02 0.018752 0.110E-03 67.0662 + 17 -231.540412 0.620E-03 0.610414 0.462E-02 0.018751 0.967E-04 68.1768 + 18 -231.540705 0.637E-03 0.611926 0.450E-02 0.018806 0.104E-03 69.3724 + 19 -231.540785 0.596E-03 0.612430 0.417E-02 0.018818 0.100E-03 72.0767 + 20 -231.540718 0.569E-03 0.611451 0.408E-02 0.018820 0.948E-04 74.8537 + 22 -231.540710 0.519E-03 0.611076 0.373E-02 0.018827 0.873E-04 76.8738 + 24 -231.540643 0.502E-03 0.610656 0.364E-02 0.018818 0.815E-04 79.2614 + 26 -231.540910 0.558E-03 0.612406 0.388E-02 0.018861 0.910E-04 81.2482 + 27 -231.540804 0.547E-03 0.611363 0.388E-02 0.018854 0.879E-04 84.7235 + 28 -231.540862 0.531E-03 0.612025 0.380E-02 0.018855 0.846E-04 86.5906 + 29 -231.540907 0.519E-03 0.612302 0.367E-02 0.018863 0.838E-04 87.8611 + 30 -231.540829 0.508E-03 0.611575 0.362E-02 0.018857 0.812E-04 90.3312 + 31 -231.540772 0.500E-03 0.611117 0.351E-02 0.018850 0.821E-04 91.9523 + 32 -231.540784 0.476E-03 0.610684 0.328E-02 0.018866 0.792E-04 92.9682 + 33 -231.540817 0.457E-03 0.610924 0.315E-02 0.018871 0.762E-04 94.4116 + 34 -231.540838 0.443E-03 0.611201 0.307E-02 0.018871 0.739E-04 96.1565 + 35 -231.540804 0.453E-03 0.611135 0.309E-02 0.018861 0.756E-04 97.2893 + 36 -231.540716 0.449E-03 0.610406 0.309E-02 0.018851 0.741E-04 98.3913 + 37 -231.540769 0.413E-03 0.611072 0.287E-02 0.018851 0.690E-04 100.1091 + 40 -231.540943 0.395E-03 0.612343 0.275E-02 0.018876 0.653E-04 102.1812 + 41 -231.540877 0.391E-03 0.611824 0.273E-02 0.018867 0.643E-04 103.4121 + 42 -231.540880 0.381E-03 0.611879 0.266E-02 0.018867 0.628E-04 104.8888 + 43 -231.540903 0.373E-03 0.612007 0.260E-02 0.018870 0.614E-04 106.8294 + 45 -231.540795 0.360E-03 0.611019 0.257E-02 0.018860 0.578E-04 108.3240 + 47 -231.540820 0.350E-03 0.611121 0.250E-02 0.018866 0.555E-04 110.0126 + 48 -231.540778 0.345E-03 0.610764 0.242E-02 0.018862 0.549E-04 111.6048 + 50 -231.540867 0.340E-03 0.611289 0.237E-02 0.018877 0.543E-04 113.0336 + 52 -231.540835 0.310E-03 0.610837 0.219E-02 0.018879 0.491E-04 115.1829 + 55 -231.540835 0.295E-03 0.610887 0.207E-02 0.018879 0.470E-04 117.4061 + 58 -231.540850 0.291E-03 0.610814 0.208E-02 0.018885 0.454E-04 118.6625 + 61 -231.540920 0.281E-03 0.611485 0.202E-02 0.018892 0.437E-04 120.6567 + 63 -231.540917 0.277E-03 0.611417 0.200E-02 0.018892 0.430E-04 121.9884 + 65 -231.540874 0.275E-03 0.611183 0.196E-02 0.018884 0.431E-04 123.1254 + 69 -231.540872 0.263E-03 0.611227 0.188E-02 0.018882 0.411E-04 125.1144 + 71 -231.540875 0.262E-03 0.611249 0.186E-02 0.018883 0.410E-04 126.3493 + 74 -231.540893 0.255E-03 0.611271 0.182E-02 0.018888 0.394E-04 128.3904 + 76 -231.540881 0.250E-03 0.611249 0.179E-02 0.018886 0.386E-04 129.6911 + 78 -231.540850 0.245E-03 0.610998 0.176E-02 0.018881 0.378E-04 131.1184 + 80 -231.540815 0.238E-03 0.610878 0.172E-02 0.018873 0.363E-04 132.5997 + 82 -231.540785 0.233E-03 0.610589 0.169E-02 0.018870 0.356E-04 134.0714 + 84 -231.540794 0.232E-03 0.610607 0.168E-02 0.018873 0.355E-04 135.2249 + 85 -231.540776 0.230E-03 0.610475 0.167E-02 0.018870 0.352E-04 136.3453 + 87 -231.540791 0.226E-03 0.610679 0.163E-02 0.018870 0.347E-04 137.5954 + 89 -231.540813 0.222E-03 0.610761 0.160E-02 0.018875 0.341E-04 138.7239 + 92 -231.540843 0.222E-03 0.610976 0.160E-02 0.018879 0.340E-04 140.2901 + 93 -231.540809 0.222E-03 0.610762 0.160E-02 0.018873 0.341E-04 141.5649 + 97 -231.540778 0.213E-03 0.610493 0.154E-02 0.018870 0.325E-04 143.0588 + 100 -231.540804 0.208E-03 0.610730 0.150E-02 0.018873 0.318E-04 144.5393 + 103 -231.540837 0.207E-03 0.611013 0.151E-02 0.018876 0.316E-04 145.9016 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.887614783359100E-002 + ------- + +.. >>>>> [ RES MEM : 7.449482 GB ] [ VIRT MEM : 16.948792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 683.235177 s ] [ CPU TIME: 40834.459154 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.449482 GB ] [ VIRT MEM : 16.948792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 683.238454 s ] [ CPU TIME: 40834.488222 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8751442632946012 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.43694659 +# PT2 -0.10389031 0.00020721 +# rPT2 -0.10196559 0.00020337 +# +# E+PT2 -231.54083690 0.00020721 +# E+rPT2 -231.53891218 0.00020337 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 5.164476375503324E-003 + E = -231.436946593496 + Variance = 0.611012842806279 +/- 1.505849356688781E-003 + PT norm = 0.137390493970984 +/- 1.148375442810824E-004 + PT2 = -0.103890307873481 +/- 2.072091549799077E-004 + rPT2 = -0.101965590316723 +/- 2.033703070000126E-004 + E+PT2 = -231.540836901370 +/- 2.072091549799077E-004 + E+rPT2 = -231.538912183813 +/- 2.033703070000126E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.317243681739 + Vee = 278.721530076051 + Vecp = 0.000000000000000E+000 + T = 231.278948547198 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1163 -231.57137907 + -0.1321 -231.57856972 + -0.1540 -231.57787271 + -0.1830 -231.57608765 + -0.2173 -231.57494355 + -0.2568 -231.57389755 + -0.2980 -231.57254188 + =========== =================== + +* Number of unique alpha determinants 46578 +* Number of unique beta determinants 46580 + +.. >>>>> [ RES MEM : 5.805016 GB ] [ VIRT MEM : 15.153210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 735.335165 s ] [ CPU TIME: 41112.972055 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) 0.7036232836544514 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4369465935 0.005164 0.340E-02 + 1 -231.4530919694 0.004728 0.298E-03 + 2 -231.4533862752 0.004785 0.212E-04 + 3 -231.4534365151 0.004834 0.153E-05 + 4 -231.4534415642 0.004855 0.237E-06 + 5 -231.4534422843 0.004864 0.293E-07 + 6 -231.4534423815 0.004869 0.361E-08 + 7 -231.4534423926 0.004870 0.403E-09 + 8 -231.4534423939 0.004871 0.491E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.102726 GB ] [ VIRT MEM : 15.545311 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1154.086812 s ] [ CPU TIME: 41871.348547 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.799957 GB ] [ VIRT MEM : 15.153210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1154.121221 s ] [ CPU TIME: 41875.752784 s ] <<<<< .. + +* Energy of state 1 -231.4534423938836 +* S^2 of state 1 0.4870799472787410E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.794071 GB ] [ VIRT MEM : 15.153210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1161.822260 s ] [ CPU TIME: 42071.450106 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.797794 GB ] [ VIRT MEM : 15.146839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1162.051149 s ] [ CPU TIME: 42099.035909 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -231.4534423938836 + +.. >>>>> [ RES MEM : 5.834175 GB ] [ VIRT MEM : 15.186886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1162.152279 s ] [ CPU TIME: 42111.978245 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.834175 GB ] [ VIRT MEM : 15.186886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1162.157400 s ] [ CPU TIME: 42112.633532 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 366448 +* Number of fragmented tasks 7487 +* Number of threads for PT2 128 +* Memory (Gb) 6.300315423309803 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.544904 0.308E-02 0.553961 0.269E-01 0.016078 0.315E-03 69.1399 + 4 -231.544092 0.226E-02 0.545950 0.198E-01 0.016011 0.232E-03 80.8069 + 5 -231.543434 0.184E-02 0.540547 0.159E-01 0.015929 0.199E-03 89.5684 + 6 -231.544088 0.164E-02 0.545029 0.135E-01 0.016028 0.197E-03 99.2366 + 7 -231.544067 0.138E-02 0.544579 0.115E-01 0.016033 0.161E-03 105.2290 + 8 -231.544578 0.130E-02 0.547956 0.105E-01 0.016115 0.164E-03 113.7928 + 9 -231.544640 0.115E-02 0.549247 0.923E-02 0.016102 0.145E-03 120.9861 + 10 -231.545272 0.119E-02 0.555055 0.101E-01 0.016165 0.141E-03 122.3460 + 11 -231.545404 0.108E-02 0.555272 0.906E-02 0.016201 0.130E-03 125.1641 + 12 -231.545398 0.984E-03 0.555682 0.827E-02 0.016188 0.120E-03 131.9029 + 14 -231.546075 0.971E-03 0.561860 0.845E-02 0.016256 0.112E-03 135.7531 + 15 -231.545916 0.921E-03 0.560797 0.782E-02 0.016232 0.110E-03 139.7047 + 17 -231.545875 0.815E-03 0.561212 0.691E-02 0.016212 0.984E-04 142.3811 + 18 -231.545802 0.769E-03 0.560794 0.652E-02 0.016199 0.927E-04 144.8877 + 19 -231.545683 0.737E-03 0.560062 0.621E-02 0.016179 0.900E-04 150.1125 + 20 -231.545639 0.701E-03 0.560343 0.590E-02 0.016160 0.856E-04 154.7223 + 21 -231.545654 0.667E-03 0.560102 0.561E-02 0.016170 0.820E-04 156.5796 + 23 -231.545492 0.628E-03 0.558644 0.523E-02 0.016154 0.783E-04 159.0051 + 24 -231.545391 0.618E-03 0.557944 0.513E-02 0.016139 0.771E-04 162.0812 + 25 -231.545289 0.602E-03 0.557400 0.495E-02 0.016120 0.763E-04 164.0965 + 26 -231.545179 0.589E-03 0.556403 0.486E-02 0.016108 0.743E-04 166.4219 + 27 -231.545286 0.578E-03 0.557571 0.479E-02 0.016112 0.722E-04 169.4146 + 28 -231.545441 0.578E-03 0.558775 0.477E-02 0.016130 0.720E-04 173.8454 + 29 -231.545553 0.544E-03 0.559351 0.446E-02 0.016152 0.696E-04 178.8551 + 30 -231.545490 0.529E-03 0.558969 0.432E-02 0.016141 0.680E-04 180.6623 + 31 -231.545540 0.514E-03 0.559270 0.419E-02 0.016149 0.662E-04 185.0314 + 33 -231.545714 0.501E-03 0.560447 0.408E-02 0.016177 0.647E-04 187.2053 + 34 -231.545638 0.492E-03 0.560024 0.393E-02 0.016162 0.648E-04 190.2736 + 35 -231.545716 0.484E-03 0.560632 0.387E-02 0.016172 0.637E-04 191.8535 + 36 -231.545777 0.472E-03 0.561246 0.377E-02 0.016179 0.628E-04 193.6555 + 37 -231.545940 0.488E-03 0.562469 0.387E-02 0.016202 0.655E-04 195.1412 + 38 -231.545922 0.480E-03 0.562169 0.382E-02 0.016203 0.644E-04 197.3178 + 40 -231.545879 0.463E-03 0.561705 0.364E-02 0.016201 0.637E-04 200.2375 + 41 -231.545916 0.453E-03 0.561892 0.355E-02 0.016207 0.624E-04 203.4898 + 42 -231.545947 0.443E-03 0.562005 0.347E-02 0.016214 0.612E-04 205.5412 + 43 -231.545870 0.440E-03 0.561526 0.342E-02 0.016201 0.612E-04 208.5041 + 44 -231.545789 0.434E-03 0.560970 0.336E-02 0.016189 0.608E-04 209.8629 + 45 -231.545907 0.441E-03 0.561841 0.340E-02 0.016205 0.616E-04 211.2654 + 47 -231.545876 0.430E-03 0.561246 0.330E-02 0.016207 0.604E-04 213.4439 + 48 -231.545785 0.433E-03 0.560616 0.332E-02 0.016194 0.602E-04 214.5509 + 49 -231.545835 0.427E-03 0.561015 0.328E-02 0.016200 0.593E-04 216.5712 + 50 -231.545851 0.428E-03 0.561353 0.328E-02 0.016197 0.595E-04 217.9961 + 51 -231.545888 0.421E-03 0.561502 0.322E-02 0.016204 0.588E-04 219.2955 + 52 -231.545897 0.413E-03 0.561670 0.316E-02 0.016204 0.577E-04 220.5637 + 53 -231.545883 0.416E-03 0.561358 0.321E-02 0.016206 0.575E-04 222.6099 + 55 -231.545815 0.404E-03 0.560916 0.311E-02 0.016195 0.561E-04 224.3159 + 56 -231.545743 0.401E-03 0.560411 0.307E-02 0.016183 0.560E-04 226.2303 + 58 -231.545626 0.397E-03 0.559380 0.306E-02 0.016172 0.549E-04 228.7458 + 61 -231.545634 0.384E-03 0.559614 0.293E-02 0.016168 0.538E-04 231.4480 + 63 -231.545708 0.381E-03 0.560106 0.290E-02 0.016179 0.533E-04 233.7706 + 65 -231.545708 0.372E-03 0.560095 0.283E-02 0.016179 0.520E-04 235.0429 + 68 -231.545673 0.356E-03 0.559727 0.271E-02 0.016177 0.496E-04 239.0621 + 71 -231.545714 0.349E-03 0.560098 0.266E-02 0.016181 0.484E-04 241.2507 + 73 -231.545710 0.339E-03 0.559869 0.259E-02 0.016185 0.471E-04 242.8264 + 74 -231.545701 0.335E-03 0.559901 0.256E-02 0.016182 0.466E-04 244.5026 + 75 -231.545699 0.330E-03 0.559944 0.252E-02 0.016180 0.460E-04 245.9658 + 77 -231.545721 0.322E-03 0.559986 0.246E-02 0.016186 0.450E-04 247.6330 + 78 -231.545743 0.324E-03 0.560256 0.247E-02 0.016186 0.451E-04 249.2972 + 80 -231.545713 0.316E-03 0.559970 0.242E-02 0.016183 0.441E-04 251.5484 + 81 -231.545680 0.314E-03 0.559763 0.240E-02 0.016178 0.438E-04 253.3014 + 84 -231.545640 0.309E-03 0.559564 0.234E-02 0.016170 0.434E-04 254.5407 + 85 -231.545607 0.307E-03 0.559296 0.233E-02 0.016166 0.431E-04 256.8668 + 87 -231.545578 0.303E-03 0.558982 0.230E-02 0.016164 0.429E-04 259.1346 + 89 -231.545630 0.299E-03 0.559405 0.227E-02 0.016171 0.424E-04 260.7843 + 91 -231.545663 0.294E-03 0.559670 0.223E-02 0.016175 0.418E-04 263.1094 + 93 -231.545676 0.288E-03 0.559607 0.220E-02 0.016180 0.407E-04 265.5874 + 95 -231.545630 0.283E-03 0.559315 0.216E-02 0.016173 0.402E-04 266.7340 + 96 -231.545620 0.281E-03 0.559275 0.214E-02 0.016172 0.398E-04 268.5044 + 98 -231.545591 0.276E-03 0.559029 0.210E-02 0.016168 0.391E-04 272.5733 + 104 -231.545620 0.268E-03 0.559483 0.206E-02 0.016166 0.379E-04 274.6270 + 105 -231.545599 0.267E-03 0.559396 0.204E-02 0.016161 0.378E-04 275.9479 + 107 -231.545633 0.263E-03 0.559556 0.200E-02 0.016168 0.375E-04 277.5469 + 110 -231.545568 0.258E-03 0.559102 0.196E-02 0.016158 0.370E-04 278.9473 + 111 -231.545556 0.256E-03 0.559024 0.194E-02 0.016156 0.367E-04 280.8705 + 113 -231.545495 0.255E-03 0.558563 0.194E-02 0.016148 0.365E-04 282.4386 + 114 -231.545488 0.253E-03 0.558582 0.192E-02 0.016145 0.363E-04 284.1164 + 117 -231.545431 0.245E-03 0.558080 0.186E-02 0.016140 0.352E-04 286.8201 + 120 -231.545430 0.239E-03 0.558130 0.181E-02 0.016138 0.343E-04 288.6921 + 122 -231.545372 0.239E-03 0.557670 0.181E-02 0.016130 0.343E-04 289.9852 + 123 -231.545336 0.239E-03 0.557393 0.182E-02 0.016125 0.344E-04 291.8539 + 125 -231.545319 0.237E-03 0.557284 0.180E-02 0.016123 0.340E-04 295.1330 + 126 -231.545308 0.234E-03 0.557135 0.177E-02 0.016123 0.336E-04 296.4860 + 128 -231.545268 0.235E-03 0.556818 0.178E-02 0.016117 0.339E-04 297.9101 + 131 -231.545271 0.232E-03 0.556755 0.175E-02 0.016120 0.335E-04 300.3410 + 134 -231.545337 0.228E-03 0.557235 0.171E-02 0.016128 0.332E-04 302.1420 + 135 -231.545323 0.227E-03 0.557179 0.170E-02 0.016126 0.330E-04 303.1529 + 137 -231.545350 0.224E-03 0.557406 0.169E-02 0.016129 0.326E-04 304.8707 + 138 -231.545364 0.223E-03 0.557588 0.168E-02 0.016130 0.324E-04 307.2401 + 142 -231.545393 0.218E-03 0.557899 0.164E-02 0.016131 0.317E-04 308.9660 + 143 -231.545398 0.216E-03 0.557962 0.163E-02 0.016132 0.314E-04 309.9975 + 144 -231.545376 0.216E-03 0.557806 0.163E-02 0.016128 0.314E-04 311.3592 + 145 -231.545392 0.215E-03 0.557882 0.162E-02 0.016132 0.314E-04 312.7364 + 147 -231.545371 0.215E-03 0.557790 0.162E-02 0.016127 0.314E-04 314.0602 + 149 -231.545368 0.213E-03 0.557793 0.160E-02 0.016126 0.311E-04 316.6318 + 152 -231.545328 0.209E-03 0.557618 0.157E-02 0.016118 0.306E-04 318.6206 + 153 -231.545348 0.209E-03 0.557789 0.157E-02 0.016121 0.305E-04 320.3564 + 154 -231.545348 0.207E-03 0.557788 0.156E-02 0.016121 0.303E-04 321.9845 + 156 -231.545315 0.206E-03 0.557544 0.155E-02 0.016116 0.301E-04 323.3731 + 157 -231.545323 0.205E-03 0.557600 0.154E-02 0.016117 0.299E-04 325.2088 + 159 -231.545366 0.207E-03 0.557929 0.157E-02 0.016123 0.300E-04 326.3411 + 160 -231.545382 0.207E-03 0.558043 0.156E-02 0.016126 0.299E-04 327.8779 + 162 -231.545386 0.204E-03 0.558087 0.154E-02 0.016126 0.296E-04 329.0064 + 165 -231.545369 0.203E-03 0.558145 0.154E-02 0.016119 0.294E-04 331.3490 + 167 -231.545398 0.203E-03 0.558379 0.153E-02 0.016123 0.293E-04 333.6307 + 170 -231.545389 0.200E-03 0.558314 0.151E-02 0.016122 0.288E-04 335.7239 + 172 -231.545410 0.198E-03 0.558395 0.149E-02 0.016126 0.287E-04 337.6479 + 174 -231.545453 0.203E-03 0.558721 0.153E-02 0.016132 0.294E-04 339.0517 + 175 -231.545397 0.206E-03 0.558309 0.155E-02 0.016124 0.297E-04 340.4778 + 177 -231.545372 0.205E-03 0.558127 0.154E-02 0.016121 0.296E-04 342.1201 + 180 -231.545364 0.203E-03 0.558060 0.152E-02 0.016120 0.293E-04 343.4009 + 182 -231.545297 0.198E-03 0.557528 0.149E-02 0.016112 0.287E-04 345.3859 + 186 -231.545293 0.200E-03 0.557522 0.149E-02 0.016111 0.291E-04 346.8494 + 188 -231.545302 0.198E-03 0.557561 0.148E-02 0.016113 0.288E-04 348.8485 + 190 -231.545265 0.198E-03 0.557337 0.147E-02 0.016107 0.289E-04 349.9758 + 191 -231.545267 0.197E-03 0.557372 0.147E-02 0.016106 0.288E-04 351.5229 + 192 -231.545262 0.197E-03 0.557319 0.146E-02 0.016106 0.287E-04 355.6623 + 198 -231.545221 0.194E-03 0.557040 0.144E-02 0.016099 0.284E-04 357.7391 + 203 -231.545148 0.193E-03 0.556559 0.143E-02 0.016088 0.283E-04 359.3720 + 207 -231.545119 0.191E-03 0.556323 0.142E-02 0.016084 0.280E-04 361.3203 + 208 -231.545136 0.191E-03 0.556427 0.141E-02 0.016087 0.280E-04 362.7169 + 213 -231.545127 0.189E-03 0.556376 0.140E-02 0.016085 0.275E-04 364.2247 + 214 -231.545126 0.188E-03 0.556374 0.139E-02 0.016085 0.274E-04 365.4181 + 216 -231.545117 0.186E-03 0.556310 0.138E-02 0.016083 0.272E-04 367.9207 + 220 -231.545111 0.184E-03 0.556299 0.136E-02 0.016082 0.269E-04 370.2194 + 226 -231.545114 0.179E-03 0.556295 0.132E-02 0.016083 0.263E-04 372.4553 + 227 -231.545126 0.179E-03 0.556344 0.132E-02 0.016085 0.263E-04 374.2284 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.608107329903928E-002 + ------- + +.. >>>>> [ RES MEM : 9.767155 GB ] [ VIRT MEM : 19.751259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1538.534153 s ] [ CPU TIME: 90025.480311 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.767155 GB ] [ VIRT MEM : 19.751259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1538.540540 s ] [ CPU TIME: 90025.486591 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8901852026763427 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.45344239 +# PT2 -0.09165233 0.00018077 +# rPT2 -0.09020179 0.00017791 +# +# E+PT2 -231.54509473 0.00018077 +# E+rPT2 -231.54364419 0.00017791 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.870799472787410E-003 + E = -231.453442393884 + Variance = 0.556112910676321 +/- 1.333027512654775E-003 + PT norm = 0.126811171822672 +/- 1.048149219007580E-004 + PT2 = -9.165233324326166E-002 +/- 1.807741660555530E-004 + rPT2 = -9.020179162050761E-002 +/- 1.779131319399648E-004 + E+PT2 = -231.545094727127 +/- 1.807741660555530E-004 + E+rPT2 = -231.543644185504 +/- 1.779131319399648E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.342321407170 + Vee = 278.698712361092 + Vecp = 0.000000000000000E+000 + T = 231.310348187200 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1020 -231.57992796 + -0.1163 -231.57545079 + -0.1321 -231.57823025 + -0.1540 -231.57787651 + -0.1830 -231.57653923 + -0.2173 -231.57550957 + -0.2568 -231.57452385 + =========== =================== + +* Number of unique alpha determinants 80995 +* Number of unique beta determinants 80997 + +.. >>>>> [ RES MEM : 6.265621 GB ] [ VIRT MEM : 15.603146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1665.797097 s ] [ CPU TIME: 90440.684749 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) 1.343260221183300 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4534423939 0.004871 0.290E-02 + 1 -231.4678187281 0.004595 0.270E-03 + 2 -231.4680983460 0.004642 0.166E-04 + 3 -231.4681410453 0.004700 0.204E-05 + 4 -231.4681476972 0.004725 0.373E-06 + 5 -231.4681489099 0.004735 0.558E-07 + 6 -231.4681490997 0.004740 0.799E-08 + 7 -231.4681491253 0.004743 0.109E-08 + 8 -231.4681491288 0.004743 0.157E-09 + 9 -231.4681491293 0.004744 0.257E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.880154 GB ] [ VIRT MEM : 16.364834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2894.412020 s ] [ CPU TIME: 92309.928697 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.245354 GB ] [ VIRT MEM : 15.582108 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2894.472487 s ] [ CPU TIME: 92317.665377 s ] <<<<< .. + +* Energy of state 1 -231.4681491293368 +* S^2 of state 1 0.4743745009659711E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 6.230797 GB ] [ VIRT MEM : 15.578197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2902.981175 s ] [ CPU TIME: 92531.127129 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.226871 GB ] [ VIRT MEM : 15.560455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2903.416046 s ] [ CPU TIME: 92581.881633 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -231.4681491293368 + +.. >>>>> [ RES MEM : 6.290482 GB ] [ VIRT MEM : 15.624554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2903.617811 s ] [ CPU TIME: 92607.707158 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 6.290482 GB ] [ VIRT MEM : 15.624554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2903.626914 s ] [ CPU TIME: 92608.871004 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 732214 +* Number of fragmented tasks 8336 +* Number of threads for PT2 128 +* Memory (Gb) 12.58823388516903 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.546373 0.373E-02 0.488257 0.293E-01 0.013288 0.522E-03 138.7702 + 4 -231.546764 0.255E-02 0.491002 0.198E-01 0.013362 0.361E-03 161.5151 + 5 -231.547272 0.200E-02 0.492725 0.147E-01 0.013479 0.307E-03 179.1572 + 6 -231.547613 0.165E-02 0.497263 0.128E-01 0.013479 0.247E-03 199.4443 + 7 -231.548240 0.153E-02 0.500246 0.112E-01 0.013607 0.249E-03 211.6232 + 8 -231.548904 0.148E-02 0.505145 0.109E-01 0.013696 0.230E-03 230.0477 + 9 -231.548780 0.131E-02 0.503425 0.958E-02 0.013696 0.206E-03 245.4405 + 10 -231.548604 0.118E-02 0.501764 0.870E-02 0.013678 0.184E-03 249.4282 + 11 -231.548507 0.108E-02 0.499961 0.809E-02 0.013690 0.170E-03 254.2730 + 12 -231.548851 0.105E-02 0.503489 0.821E-02 0.013715 0.157E-03 264.2003 + 13 -231.548372 0.107E-02 0.500237 0.805E-02 0.013643 0.162E-03 268.5583 + 14 -231.547978 0.106E-02 0.498023 0.773E-02 0.013574 0.164E-03 277.4085 + 15 -231.547975 0.985E-03 0.498845 0.723E-02 0.013556 0.154E-03 284.9826 + 16 -231.547948 0.916E-03 0.498383 0.664E-02 0.013559 0.143E-03 286.0075 + 17 -231.547849 0.866E-03 0.497930 0.620E-02 0.013537 0.136E-03 289.6371 + 18 -231.547998 0.832E-03 0.498646 0.589E-02 0.013568 0.132E-03 295.5955 + 19 -231.548198 0.812E-03 0.500237 0.580E-02 0.013597 0.128E-03 306.1139 + 20 -231.548166 0.770E-03 0.499741 0.553E-02 0.013598 0.121E-03 315.7002 + 21 -231.548281 0.741E-03 0.500383 0.530E-02 0.013619 0.117E-03 317.8781 + 22 -231.548316 0.703E-03 0.500402 0.508E-02 0.013627 0.110E-03 321.6158 + 23 -231.548349 0.672E-03 0.500815 0.487E-02 0.013627 0.106E-03 325.9159 + 24 -231.548242 0.649E-03 0.499725 0.477E-02 0.013621 0.998E-04 331.5456 + 25 -231.548271 0.623E-03 0.500038 0.458E-02 0.013623 0.957E-04 335.8917 + 26 -231.548234 0.599E-03 0.499690 0.442E-02 0.013619 0.920E-04 338.3054 + 27 -231.548211 0.575E-03 0.499389 0.426E-02 0.013620 0.876E-04 349.6115 + 28 -231.548211 0.554E-03 0.499410 0.410E-02 0.013620 0.844E-04 356.8965 + 29 -231.548072 0.534E-03 0.498332 0.392E-02 0.013601 0.819E-04 363.6776 + 30 -231.548228 0.539E-03 0.499185 0.388E-02 0.013629 0.839E-04 372.1498 + 31 -231.548367 0.546E-03 0.500591 0.400E-02 0.013642 0.837E-04 375.2604 + 32 -231.548441 0.533E-03 0.501058 0.391E-02 0.013654 0.817E-04 382.0576 + 33 -231.548476 0.517E-03 0.501248 0.379E-02 0.013661 0.795E-04 384.9790 + 34 -231.548449 0.502E-03 0.501171 0.368E-02 0.013653 0.774E-04 392.4832 + 35 -231.548634 0.516E-03 0.502314 0.371E-02 0.013686 0.810E-04 395.7170 + 36 -231.548615 0.502E-03 0.502359 0.361E-02 0.013681 0.788E-04 400.2528 + 37 -231.548754 0.507E-03 0.503551 0.371E-02 0.013697 0.784E-04 402.2410 + 38 -231.548710 0.499E-03 0.503117 0.366E-02 0.013693 0.765E-04 404.2960 + 39 -231.548803 0.495E-03 0.503668 0.361E-02 0.013708 0.761E-04 408.1954 + 40 -231.548835 0.483E-03 0.503703 0.352E-02 0.013717 0.747E-04 411.8875 + 41 -231.548927 0.483E-03 0.504516 0.352E-02 0.013727 0.742E-04 418.5148 + 42 -231.548951 0.472E-03 0.504614 0.344E-02 0.013731 0.725E-04 424.8935 + 43 -231.549080 0.479E-03 0.505556 0.349E-02 0.013749 0.731E-04 428.8186 + 44 -231.549123 0.468E-03 0.505656 0.342E-02 0.013760 0.710E-04 430.6206 + 45 -231.549075 0.459E-03 0.505314 0.336E-02 0.013753 0.698E-04 433.8478 + 47 -231.548978 0.448E-03 0.504907 0.325E-02 0.013730 0.684E-04 438.8788 + 48 -231.548986 0.441E-03 0.504939 0.323E-02 0.013730 0.668E-04 441.6783 + 49 -231.549028 0.434E-03 0.505368 0.320E-02 0.013734 0.655E-04 445.5308 + 50 -231.548931 0.436E-03 0.504719 0.322E-02 0.013718 0.654E-04 449.2597 + 51 -231.548959 0.428E-03 0.504843 0.316E-02 0.013723 0.644E-04 451.8870 + 52 -231.549012 0.423E-03 0.505261 0.313E-02 0.013730 0.634E-04 456.3154 + 53 -231.548921 0.410E-03 0.504448 0.302E-02 0.013721 0.617E-04 457.4272 + 54 -231.548998 0.409E-03 0.505057 0.303E-02 0.013731 0.614E-04 461.7102 + 55 -231.549018 0.402E-03 0.505258 0.298E-02 0.013733 0.603E-04 466.3948 + 58 -231.548935 0.384E-03 0.504628 0.287E-02 0.013723 0.571E-04 468.8797 + 60 -231.548923 0.371E-03 0.504370 0.278E-02 0.013724 0.553E-04 471.2183 + 61 -231.548865 0.367E-03 0.503810 0.275E-02 0.013721 0.548E-04 473.3428 + 62 -231.548930 0.367E-03 0.504355 0.276E-02 0.013729 0.545E-04 476.3712 + 63 -231.548923 0.361E-03 0.504291 0.271E-02 0.013728 0.536E-04 480.2471 + 65 -231.548913 0.352E-03 0.504344 0.265E-02 0.013723 0.524E-04 481.5004 + 67 -231.548953 0.343E-03 0.504384 0.257E-02 0.013734 0.514E-04 484.0483 + 68 -231.549032 0.347E-03 0.504858 0.258E-02 0.013747 0.522E-04 487.1635 + 69 -231.549062 0.344E-03 0.505055 0.255E-02 0.013752 0.517E-04 490.8077 + 71 -231.549167 0.357E-03 0.505703 0.262E-02 0.013768 0.539E-04 494.7655 + 73 -231.549109 0.352E-03 0.505302 0.258E-02 0.013760 0.529E-04 496.0038 + 74 -231.549212 0.362E-03 0.506102 0.267E-02 0.013773 0.540E-04 500.4455 + 75 -231.549205 0.358E-03 0.506006 0.263E-02 0.013774 0.533E-04 501.9456 + 76 -231.549252 0.356E-03 0.506293 0.262E-02 0.013782 0.532E-04 503.4550 + 77 -231.549309 0.356E-03 0.506709 0.261E-02 0.013790 0.531E-04 507.4949 + 78 -231.549315 0.351E-03 0.506786 0.258E-02 0.013790 0.524E-04 512.0296 + 80 -231.549286 0.345E-03 0.506632 0.255E-02 0.013784 0.510E-04 514.9366 + 81 -231.549251 0.342E-03 0.506315 0.254E-02 0.013780 0.505E-04 516.9550 + 82 -231.549263 0.338E-03 0.506368 0.250E-02 0.013782 0.499E-04 519.9800 + 84 -231.549344 0.335E-03 0.507059 0.250E-02 0.013792 0.493E-04 523.0889 + 85 -231.549386 0.334E-03 0.507382 0.249E-02 0.013798 0.490E-04 524.2067 + 86 -231.549419 0.331E-03 0.507616 0.245E-02 0.013802 0.487E-04 527.9279 + 87 -231.549377 0.329E-03 0.507290 0.245E-02 0.013797 0.485E-04 530.7453 + 89 -231.549392 0.322E-03 0.507456 0.240E-02 0.013797 0.474E-04 533.5543 + 91 -231.549380 0.316E-03 0.507381 0.235E-02 0.013796 0.466E-04 537.6894 + 92 -231.549355 0.314E-03 0.507209 0.233E-02 0.013792 0.462E-04 540.5199 + 93 -231.549342 0.311E-03 0.507105 0.231E-02 0.013790 0.458E-04 544.1200 + 96 -231.549455 0.308E-03 0.508056 0.229E-02 0.013803 0.452E-04 547.4773 + 97 -231.549452 0.305E-03 0.508040 0.227E-02 0.013802 0.447E-04 549.6592 + 98 -231.549448 0.302E-03 0.507998 0.224E-02 0.013802 0.443E-04 550.8868 + 100 -231.549396 0.297E-03 0.507523 0.220E-02 0.013797 0.438E-04 554.9456 + 103 -231.549389 0.294E-03 0.507482 0.218E-02 0.013795 0.433E-04 559.0280 + 104 -231.549388 0.292E-03 0.507432 0.216E-02 0.013796 0.429E-04 566.8502 + 109 -231.549391 0.280E-03 0.507329 0.207E-02 0.013800 0.416E-04 568.3160 + 110 -231.549398 0.281E-03 0.507408 0.209E-02 0.013800 0.414E-04 571.4497 + 111 -231.549386 0.278E-03 0.507381 0.207E-02 0.013797 0.411E-04 573.2571 + 112 -231.549400 0.276E-03 0.507540 0.205E-02 0.013798 0.408E-04 575.1143 + 113 -231.549410 0.274E-03 0.507582 0.204E-02 0.013800 0.405E-04 577.5203 + 114 -231.549460 0.276E-03 0.507991 0.206E-02 0.013806 0.405E-04 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-231.549442 0.248E-03 0.507824 0.184E-02 0.013805 0.365E-04 615.2163 + 135 -231.549410 0.248E-03 0.507596 0.184E-02 0.013800 0.366E-04 616.5209 + 136 -231.549385 0.248E-03 0.507409 0.183E-02 0.013797 0.365E-04 619.6398 + 137 -231.549387 0.247E-03 0.507486 0.183E-02 0.013795 0.364E-04 623.1693 + 138 -231.549384 0.245E-03 0.507499 0.182E-02 0.013794 0.361E-04 624.9155 + 139 -231.549382 0.244E-03 0.507470 0.181E-02 0.013795 0.358E-04 626.2906 + 141 -231.549343 0.242E-03 0.507169 0.179E-02 0.013789 0.356E-04 627.7448 + 142 -231.549306 0.243E-03 0.506865 0.181E-02 0.013785 0.356E-04 630.6649 + 143 -231.549301 0.241E-03 0.506858 0.179E-02 0.013783 0.354E-04 633.3583 + 144 -231.549317 0.240E-03 0.506981 0.179E-02 0.013786 0.352E-04 634.7134 + 146 -231.549321 0.236E-03 0.507038 0.176E-02 0.013785 0.345E-04 637.6788 + 147 -231.549292 0.236E-03 0.506839 0.176E-02 0.013781 0.345E-04 639.5023 + 148 -231.549289 0.234E-03 0.506808 0.175E-02 0.013781 0.343E-04 644.4385 + 151 -231.549285 0.232E-03 0.506838 0.173E-02 0.013779 0.340E-04 647.2820 + 152 -231.549287 0.231E-03 0.506770 0.172E-02 0.013781 0.338E-04 650.7428 + 153 -231.549283 0.226E-03 0.506597 0.168E-02 0.013783 0.333E-04 653.0261 + 154 -231.549268 0.225E-03 0.506466 0.168E-02 0.013782 0.331E-04 656.0903 + 155 -231.549274 0.224E-03 0.506505 0.167E-02 0.013782 0.329E-04 658.0740 + 156 -231.549292 0.223E-03 0.506644 0.166E-02 0.013785 0.328E-04 659.7148 + 157 -231.549346 0.228E-03 0.507106 0.172E-02 0.013791 0.331E-04 661.8503 + 158 -231.549335 0.227E-03 0.507044 0.171E-02 0.013789 0.330E-04 662.9374 + 159 -231.549328 0.226E-03 0.506987 0.170E-02 0.013788 0.328E-04 664.9726 + 160 -231.549279 0.224E-03 0.506544 0.168E-02 0.013783 0.326E-04 667.6801 + 161 -231.549260 0.223E-03 0.506424 0.168E-02 0.013780 0.326E-04 670.2314 + 163 -231.549215 0.223E-03 0.506060 0.168E-02 0.013774 0.324E-04 672.0940 + 165 -231.549194 0.221E-03 0.505964 0.167E-02 0.013770 0.322E-04 674.6965 + 168 -231.549158 0.219E-03 0.505685 0.164E-02 0.013765 0.318E-04 677.4049 + 169 -231.549177 0.218E-03 0.505857 0.164E-02 0.013767 0.317E-04 681.8435 + 171 -231.549195 0.215E-03 0.506076 0.162E-02 0.013768 0.312E-04 684.6346 + 172 -231.549218 0.215E-03 0.506252 0.162E-02 0.013771 0.312E-04 687.9918 + 174 -231.549209 0.213E-03 0.506187 0.160E-02 0.013769 0.309E-04 690.7651 + 175 -231.549185 0.213E-03 0.505971 0.161E-02 0.013767 0.308E-04 693.1443 + 176 -231.549167 0.212E-03 0.505850 0.160E-02 0.013764 0.308E-04 694.6121 + 177 -231.549186 0.211E-03 0.506022 0.159E-02 0.013766 0.306E-04 696.6301 + 179 -231.549185 0.208E-03 0.505996 0.157E-02 0.013766 0.302E-04 698.4557 + 181 -231.549191 0.206E-03 0.506043 0.155E-02 0.013767 0.299E-04 701.2624 + 182 -231.549226 0.208E-03 0.506311 0.157E-02 0.013772 0.302E-04 703.9899 + 186 -231.549260 0.212E-03 0.506606 0.160E-02 0.013776 0.305E-04 707.9480 + 188 -231.549273 0.209E-03 0.506685 0.158E-02 0.013779 0.303E-04 709.1604 + 189 -231.549295 0.209E-03 0.506768 0.157E-02 0.013783 0.305E-04 710.6250 + 190 -231.549287 0.208E-03 0.506704 0.156E-02 0.013782 0.303E-04 712.2229 + 191 -231.549267 0.208E-03 0.506566 0.156E-02 0.013779 0.303E-04 715.1807 + 192 -231.549247 0.208E-03 0.506427 0.156E-02 0.013776 0.303E-04 716.5451 + 193 -231.549248 0.207E-03 0.506427 0.155E-02 0.013776 0.301E-04 717.9546 + 194 -231.549217 0.208E-03 0.506208 0.156E-02 0.013772 0.303E-04 720.3487 + 195 -231.549196 0.208E-03 0.506083 0.156E-02 0.013768 0.304E-04 721.4492 + 197 -231.549183 0.207E-03 0.505950 0.155E-02 0.013767 0.301E-04 723.4629 + 198 -231.549179 0.205E-03 0.505948 0.153E-02 0.013766 0.301E-04 725.4269 + 201 -231.549185 0.204E-03 0.506027 0.152E-02 0.013766 0.298E-04 727.3347 + 203 -231.549139 0.204E-03 0.505676 0.153E-02 0.013760 0.298E-04 731.5345 + 205 -231.549120 0.203E-03 0.505497 0.152E-02 0.013757 0.296E-04 734.8996 + 208 -231.549130 0.201E-03 0.505580 0.150E-02 0.013759 0.293E-04 738.2143 + 213 -231.549104 0.201E-03 0.505378 0.150E-02 0.013755 0.292E-04 739.5829 + 215 -231.549070 0.200E-03 0.505135 0.150E-02 0.013750 0.291E-04 741.5035 + 216 -231.549072 0.199E-03 0.505176 0.149E-02 0.013750 0.290E-04 743.9035 + 217 -231.549102 0.201E-03 0.505391 0.150E-02 0.013754 0.292E-04 745.7423 + 218 -231.549098 0.200E-03 0.505375 0.149E-02 0.013753 0.291E-04 748.1279 + 221 -231.549104 0.199E-03 0.505441 0.148E-02 0.013754 0.290E-04 754.6015 + 226 -231.549128 0.195E-03 0.505643 0.145E-02 0.013757 0.286E-04 757.2690 + 228 -231.549141 0.194E-03 0.505764 0.144E-02 0.013758 0.284E-04 763.2703 + 231 -231.549142 0.192E-03 0.505775 0.142E-02 0.013758 0.281E-04 764.8561 + 232 -231.549159 0.192E-03 0.505857 0.142E-02 0.013761 0.281E-04 766.8214 + 234 -231.549172 0.191E-03 0.505978 0.142E-02 0.013762 0.280E-04 768.5280 + 235 -231.549155 0.191E-03 0.505849 0.142E-02 0.013760 0.280E-04 769.8346 + 237 -231.549152 0.190E-03 0.505769 0.141E-02 0.013761 0.278E-04 771.3177 + 241 -231.549158 0.187E-03 0.505772 0.139E-02 0.013762 0.274E-04 773.4891 + 242 -231.549144 0.187E-03 0.505662 0.138E-02 0.013760 0.274E-04 775.5616 + 244 -231.549112 0.187E-03 0.505478 0.138E-02 0.013755 0.274E-04 777.7229 + 245 -231.549112 0.184E-03 0.505499 0.137E-02 0.013754 0.268E-04 779.2601 + 248 -231.549103 0.182E-03 0.505437 0.135E-02 0.013753 0.265E-04 782.2387 + 251 -231.549112 0.180E-03 0.505540 0.134E-02 0.013753 0.263E-04 786.2295 + 254 -231.549091 0.179E-03 0.505406 0.133E-02 0.013750 0.261E-04 788.5198 + 255 -231.549090 0.178E-03 0.505405 0.132E-02 0.013750 0.260E-04 789.9446 + 257 -231.549073 0.178E-03 0.505293 0.132E-02 0.013747 0.260E-04 793.3215 + 258 -231.549059 0.177E-03 0.505180 0.132E-02 0.013745 0.260E-04 794.7923 + 260 -231.549047 0.176E-03 0.505085 0.131E-02 0.013743 0.258E-04 797.6241 + 263 -231.549074 0.176E-03 0.505217 0.131E-02 0.013749 0.258E-04 800.4248 + 264 -231.549073 0.175E-03 0.505207 0.130E-02 0.013749 0.257E-04 802.0716 + 266 -231.549061 0.174E-03 0.505097 0.130E-02 0.013747 0.255E-04 804.9998 + 267 -231.549078 0.175E-03 0.505245 0.130E-02 0.013749 0.255E-04 807.0748 + 269 -231.549078 0.173E-03 0.505234 0.129E-02 0.013750 0.253E-04 808.1013 + 270 -231.549100 0.174E-03 0.505405 0.130E-02 0.013753 0.254E-04 809.1854 + 271 -231.549091 0.174E-03 0.505323 0.130E-02 0.013752 0.253E-04 810.9952 + 272 -231.549095 0.173E-03 0.505355 0.129E-02 0.013752 0.252E-04 813.0063 + 275 -231.549093 0.172E-03 0.505338 0.128E-02 0.013752 0.250E-04 814.7845 + 276 -231.549099 0.171E-03 0.505378 0.128E-02 0.013753 0.249E-04 820.7153 + 284 -231.549103 0.168E-03 0.505437 0.126E-02 0.013753 0.245E-04 823.1780 + 285 -231.549098 0.167E-03 0.505384 0.125E-02 0.013753 0.244E-04 825.0699 + 289 -231.549114 0.167E-03 0.505579 0.126E-02 0.013754 0.244E-04 826.9524 + 290 -231.549099 0.168E-03 0.505501 0.126E-02 0.013751 0.244E-04 828.5482 + 292 -231.549105 0.166E-03 0.505540 0.125E-02 0.013752 0.243E-04 830.3868 + 293 -231.549114 0.165E-03 0.505671 0.123E-02 0.013752 0.242E-04 832.2477 + 294 -231.549113 0.164E-03 0.505652 0.123E-02 0.013751 0.241E-04 833.5850 + 296 -231.549113 0.164E-03 0.505646 0.122E-02 0.013752 0.240E-04 834.6372 + 297 -231.549113 0.163E-03 0.505647 0.122E-02 0.013752 0.239E-04 835.7424 + 298 -231.549101 0.163E-03 0.505559 0.122E-02 0.013750 0.239E-04 837.7992 + 299 -231.549118 0.164E-03 0.505659 0.122E-02 0.013753 0.240E-04 839.2168 + 302 -231.549110 0.164E-03 0.505602 0.122E-02 0.013752 0.241E-04 840.5485 + 303 -231.549107 0.164E-03 0.505571 0.122E-02 0.013751 0.240E-04 842.1630 + 305 -231.549122 0.163E-03 0.505723 0.122E-02 0.013753 0.239E-04 844.6383 + 307 -231.549146 0.163E-03 0.505924 0.122E-02 0.013756 0.238E-04 846.6421 + 310 -231.549168 0.162E-03 0.506131 0.121E-02 0.013758 0.236E-04 849.5630 + 311 -231.549173 0.161E-03 0.506188 0.121E-02 0.013758 0.235E-04 851.7697 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.376164493832465E-002 + ------- + +.. >>>>> [ RES MEM : 5.436302 GB ] [ VIRT MEM : 14.806690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3759.056465 s ] [ CPU TIME: 200863.849056 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.436302 GB ] [ VIRT MEM : 14.806690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3759.068617 s ] [ CPU TIME: 200863.861121 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9031926256354311 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.46814913 +# PT2 -0.08104887 0.00016086 +# rPT2 -0.07994864 0.00015868 +# +# E+PT2 -231.54919800 0.00016086 +# E+rPT2 -231.54809777 0.00015868 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 4.743745009659711E-003 + E = -231.468149129337 + Variance = 0.506367179971027 +/- 1.203306600847648E-003 + PT norm = 0.117310037670801 +/- 9.993855238841874E-005 + PT2 = -8.104886926286106E-002 +/- 1.608621081703750E-004 + rPT2 = -7.994864440525556E-002 +/- 1.586784319307736E-004 + E+PT2 = -231.549197998600 +/- 1.608621081703750E-004 + E+rPT2 = -231.548097773742 +/- 1.586784319307736E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.338306861039 + Vee = 278.660538353534 + Vecp = 0.000000000000000E+000 + T = 231.329800913174 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0902 -231.58282451 + -0.1020 -231.58136104 + -0.1163 -231.57800298 + -0.1321 -231.57903092 + -0.1540 -231.57851304 + -0.1830 -231.57727977 + -0.2173 -231.57625255 + =========== =================== + +* Number of unique alpha determinants 138558 +* Number of unique beta determinants 138524 + +.. >>>>> [ RES MEM : 5.374916 GB ] [ VIRT MEM : 14.757481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4091.752338 s ] [ CPU TIME: 201513.924083 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) 2.563362862914801 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4681491293 0.004744 0.251E-02 + 1 -231.4812127128 0.004589 0.193E-03 + 2 -231.4814465132 0.004628 0.139E-04 + 3 -231.4814827708 0.004680 0.218E-05 + 4 -231.4814897339 0.004709 0.427E-06 + 5 -231.4814911642 0.004718 0.720E-07 + 6 -231.4814914203 0.004723 0.120E-07 + 7 -231.4814914603 0.004726 0.175E-08 + 8 -231.4814914661 0.004727 0.299E-09 + 9 -231.4814914671 0.004728 0.581E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.799145 GB ] [ VIRT MEM : 16.465530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7439.694762 s ] [ CPU TIME: 205965.730097 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.529579 GB ] [ VIRT MEM : 14.901554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7439.807039 s ] [ CPU TIME: 205980.099999 s ] <<<<< .. + +* Energy of state 1 -231.4814914671274 +* S^2 of state 1 0.4727990139167347E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.512489 GB ] [ VIRT MEM : 14.900566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7448.753285 s ] [ CPU TIME: 206114.941914 s ] <<<<< .. + +* Number of generators 1310716 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.172585 GB ] [ VIRT MEM : 14.553658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7449.494368 s ] [ CPU TIME: 206193.949664 s ] <<<<< .. + +* Number of selectors 1310716 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -231.4814914671274 + +.. >>>>> [ RES MEM : 5.360130 GB ] [ VIRT MEM : 14.741844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7449.962822 s ] [ CPU TIME: 206248.604190 s ] <<<<< .. + +* Number of generators 1310716 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.360130 GB ] [ VIRT MEM : 14.741844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7449.978772 s ] [ CPU TIME: 206248.620016 s ] <<<<< .. + +* Number of selectors 1310716 +* pt2_n_tasks_max 132 +* Number of tasks 1440856 +* Number of fragmented tasks 9142 +* Number of threads for PT2 128 +* Memory (Gb) 25.16407067075372 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.554366 0.296E-02 0.470773 0.189E-01 0.011942 0.486E-03 360.0682 + 4 -231.553776 0.209E-02 0.466787 0.134E-01 0.011843 0.344E-03 426.8816 + 5 -231.554395 0.171E-02 0.470806 0.112E-01 0.011942 0.275E-03 481.0638 + 6 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0.116E-02 0.011729 0.212E-04 2283.3127 + 445 -231.552626 0.149E-03 0.456364 0.115E-02 0.011727 0.211E-04 2284.8754 + 446 -231.552624 0.149E-03 0.456345 0.115E-02 0.011727 0.211E-04 2290.8385 + 452 -231.552625 0.148E-03 0.456351 0.114E-02 0.011727 0.209E-04 2291.9746 + 453 -231.552622 0.147E-03 0.456329 0.114E-02 0.011727 0.209E-04 2295.2148 + 455 -231.552615 0.147E-03 0.456268 0.113E-02 0.011726 0.208E-04 2299.7691 + 456 -231.552622 0.147E-03 0.456344 0.113E-02 0.011727 0.207E-04 2301.1556 + 459 -231.552633 0.146E-03 0.456425 0.113E-02 0.011728 0.207E-04 2305.0350 + 462 -231.552640 0.146E-03 0.456486 0.113E-02 0.011729 0.207E-04 2307.8690 + 463 -231.552650 0.146E-03 0.456554 0.113E-02 0.011730 0.207E-04 2309.1024 + 466 -231.552657 0.146E-03 0.456630 0.113E-02 0.011731 0.206E-04 2311.2519 + 467 -231.552658 0.146E-03 0.456641 0.113E-02 0.011731 0.205E-04 2313.0663 + 470 -231.552684 0.146E-03 0.456861 0.113E-02 0.011734 0.205E-04 2314.6591 + 472 -231.552679 0.146E-03 0.456817 0.113E-02 0.011733 0.205E-04 2316.8467 + 473 -231.552677 0.143E-03 0.456832 0.111E-02 0.011732 0.201E-04 2319.8146 + 475 -231.552682 0.143E-03 0.456884 0.111E-02 0.011733 0.201E-04 2321.6351 + 477 -231.552681 0.142E-03 0.456886 0.111E-02 0.011732 0.200E-04 2322.8050 + 478 -231.552679 0.142E-03 0.456870 0.110E-02 0.011732 0.199E-04 2325.2113 + 479 -231.552684 0.142E-03 0.456908 0.110E-02 0.011733 0.199E-04 2326.7050 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.173346733904997E-002 + ------- + +.. >>>>> [ RES MEM : 4.761982 GB ] [ VIRT MEM : 14.170788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9784.564550 s ] [ CPU TIME: 502415.265776 s ] <<<<< .. + +* Number of generators 1310716 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.761997 GB ] [ VIRT MEM : 14.170788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9784.588318 s ] [ CPU TIME: 502415.289460 s ] <<<<< .. + +* Number of selectors 1310716 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9151748364394791 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.48149147 +# PT2 -0.07119829 0.00014150 +# rPT2 -0.07037258 0.00013986 +# +# E+PT2 -231.55268976 0.00014150 +# E+rPT2 -231.55186404 0.00013986 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.727990139167347E-003 + E = -231.481491467127 + Variance = 0.456962071811068 +/- 1.100374191275416E-003 + PT norm = 0.108321130621176 +/- 9.173283934705824E-005 + PT2 = -7.119829041039814E-002 +/- 1.414967693001333E-004 + rPT2 = -7.037257608731286E-002 +/- 1.398557761188651E-004 + E+PT2 = -231.552689757538 +/- 1.414967693001333E-004 + E+rPT2 = -231.551864043215 +/- 1.398557761188651E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.344207320257 + Vee = 278.631259363604 + Vecp = 0.000000000000000E+000 + T = 231.351638024531 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0799 -231.57954159 + -0.0902 -231.58112226 + -0.1020 -231.58093567 + -0.1163 -231.57884703 + -0.1321 -231.57933910 + -0.1540 -231.57885799 + -0.1830 -231.57778081 + =========== =================== + +* Number of unique alpha determinants 234746 +* Number of unique beta determinants 234597 + +.. >>>>> [ RES MEM : 5.244648 GB ] [ VIRT MEM : 14.700394 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10722.708760 s ] [ CPU TIME: 503790.547233 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) 4.904184829443693 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4814914671 0.004728 0.223E-02 + 1 -231.4935138002 0.004424 0.228E-03 + 2 -231.4937540225 0.004460 0.147E-04 + 3 -231.4937922885 0.004497 0.204E-05 + 4 -231.4937993539 0.004513 0.432E-06 + 5 -231.4938009154 0.004513 0.793E-07 + 6 -231.4938012064 0.004513 0.146E-07 + 7 -231.4938012595 0.004515 0.230E-08 + 8 -231.4938012678 0.004515 0.378E-09 + 9 -231.4938012691 0.004515 0.680E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.197701 GB ] [ VIRT MEM : 18.211391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20149.700783 s ] [ CPU TIME: 515292.191331 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.658672 GB ] [ VIRT MEM : 15.084915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20149.932981 s ] [ CPU TIME: 515310.383092 s ] <<<<< .. + +* Energy of state 1 -231.4938012691437 +* S^2 of state 1 0.4515205700456084E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.604748 GB ] [ VIRT MEM : 15.045361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20167.695233 s ] [ CPU TIME: 515507.424637 s ] <<<<< .. + +* Number of generators 2621435 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.211727 GB ] [ VIRT MEM : 14.661243 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20169.196382 s ] [ CPU TIME: 515607.864757 s ] <<<<< .. + +* Number of selectors 2621435 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -231.4938012691437 + +.. >>>>> [ RES MEM : 5.524574 GB ] [ VIRT MEM : 14.974728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20170.195666 s ] [ CPU TIME: 515700.904396 s ] <<<<< .. + +* Number of generators 2621435 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.524574 GB ] [ VIRT MEM : 14.974728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20170.231520 s ] [ CPU TIME: 515700.940123 s ] <<<<< .. + +* Number of selectors 2621435 +* pt2_n_tasks_max 263 +* Number of tasks 2848832 +* Number of fragmented tasks 9874 +* Number of threads for PT2 128 +* Memory (Gb) 50.31567816603929 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.553789 0.197E-02 0.391272 0.200E-01 0.009682 0.212E-03 1868.5859 + 4 -231.554681 0.164E-02 0.398472 0.152E-01 0.009789 0.191E-03 2253.0401 + 5 -231.554845 0.125E-02 0.402839 0.125E-01 0.009757 0.148E-03 2531.7906 + 6 -231.555137 0.106E-02 0.405004 0.103E-01 0.009790 0.124E-03 2867.3511 + 7 -231.555512 0.967E-03 0.409883 0.995E-02 0.009806 0.106E-03 3084.2015 + 8 -231.554621 0.125E-02 0.402373 0.116E-01 0.009699 0.142E-03 3367.6229 + 9 -231.555794 0.163E-02 0.411618 0.139E-01 0.009857 0.207E-03 3582.7480 + 10 -231.555713 0.146E-02 0.411321 0.124E-01 0.009845 0.186E-03 3659.2666 + 11 -231.556992 0.186E-02 0.420704 0.147E-01 0.010027 0.254E-03 3703.1786 + 12 -231.556890 0.169E-02 0.419432 0.134E-01 0.010022 0.230E-03 3832.5724 + 13 -231.556549 0.159E-02 0.417362 0.125E-01 0.009963 0.220E-03 3888.8344 + 14 -231.556393 0.147E-02 0.415720 0.116E-01 0.009953 0.204E-03 4012.6060 + 15 -231.556739 0.141E-02 0.417797 0.110E-01 0.010009 0.198E-03 4060.9739 + 16 -231.557044 0.135E-02 0.419250 0.103E-01 0.010068 0.194E-03 4078.5261 + 17 -231.556923 0.128E-02 0.418279 0.973E-02 0.010052 0.183E-03 4125.2821 + 18 -231.556607 0.124E-02 0.415559 0.956E-02 0.010014 0.176E-03 4212.9805 + 19 -231.556304 0.121E-02 0.413497 0.928E-02 0.009968 0.173E-03 4372.4956 + 20 -231.556573 0.119E-02 0.415599 0.912E-02 0.010004 0.168E-03 4555.2936 + 21 -231.556598 0.113E-02 0.416671 0.876E-02 0.009994 0.160E-03 4587.8550 + 22 -231.556384 0.110E-02 0.414776 0.858E-02 0.009971 0.156E-03 4639.0860 + 23 -231.556587 0.107E-02 0.416159 0.831E-02 0.010002 0.152E-03 4688.2623 + 24 -231.556526 0.103E-02 0.415310 0.799E-02 0.010002 0.144E-03 4769.2825 + 25 -231.556565 0.986E-03 0.415527 0.767E-02 0.010008 0.139E-03 4813.7875 + 26 -231.556519 0.948E-03 0.415247 0.737E-02 0.010001 0.133E-03 4855.9497 + 27 -231.556327 0.932E-03 0.413803 0.724E-02 0.009974 0.131E-03 5008.0393 + 28 -231.556424 0.903E-03 0.414293 0.699E-02 0.009992 0.127E-03 5120.9872 + 29 -231.556348 0.875E-03 0.413493 0.679E-02 0.009986 0.123E-03 5239.2321 + 30 -231.556267 0.851E-03 0.413159 0.661E-02 0.009970 0.120E-03 5355.7350 + 31 -231.556005 0.863E-03 0.411150 0.669E-02 0.009935 0.121E-03 5397.4555 + 32 -231.555974 0.839E-03 0.410890 0.650E-02 0.009932 0.117E-03 5473.5515 + 33 -231.556090 0.821E-03 0.411854 0.638E-02 0.009947 0.115E-03 5522.7707 + 34 -231.556103 0.799E-03 0.411840 0.623E-02 0.009950 0.111E-03 5606.2526 + 35 -231.556086 0.776E-03 0.411469 0.606E-02 0.009952 0.108E-03 5650.3423 + 36 -231.556100 0.753E-03 0.411533 0.588E-02 0.009955 0.105E-03 5694.8132 + 37 -231.556130 0.733E-03 0.411581 0.572E-02 0.009962 0.102E-03 5739.8114 + 38 -231.556064 0.714E-03 0.410942 0.560E-02 0.009955 0.990E-04 5768.4328 + 39 -231.555947 0.704E-03 0.410029 0.553E-02 0.009939 0.973E-04 5811.7517 + 40 -231.556000 0.688E-03 0.410343 0.540E-02 0.009949 0.953E-04 5843.7331 + 41 -231.556084 0.676E-03 0.411105 0.532E-02 0.009958 0.934E-04 5891.6060 + 42 -231.556115 0.660E-03 0.411239 0.519E-02 0.009964 0.914E-04 5939.4141 + 43 -231.555990 0.657E-03 0.410266 0.516E-02 0.009948 0.907E-04 5990.7961 + 44 -231.555909 0.645E-03 0.409790 0.506E-02 0.009934 0.891E-04 6004.9453 + 45 -231.556077 0.653E-03 0.411041 0.510E-02 0.009957 0.901E-04 6035.7008 + 46 -231.556018 0.641E-03 0.410520 0.502E-02 0.009951 0.884E-04 6048.4462 + 47 -231.556020 0.627E-03 0.410683 0.491E-02 0.009947 0.863E-04 6099.0433 + 48 -231.556017 0.614E-03 0.410835 0.481E-02 0.009943 0.846E-04 6126.4025 + 49 -231.555976 0.602E-03 0.410687 0.472E-02 0.009934 0.833E-04 6158.7801 + 50 -231.555883 0.599E-03 0.409959 0.467E-02 0.009922 0.829E-04 6192.9173 + 51 -231.555839 0.589E-03 0.409620 0.459E-02 0.009917 0.815E-04 6224.2666 + 52 -231.555999 0.599E-03 0.410663 0.463E-02 0.009941 0.837E-04 6253.5055 + 53 -231.556015 0.591E-03 0.410766 0.456E-02 0.009944 0.827E-04 6275.0817 + 54 -231.556013 0.580E-03 0.410710 0.447E-02 0.009945 0.811E-04 6312.0153 + 55 -231.556016 0.570E-03 0.410683 0.439E-02 0.009946 0.796E-04 6344.5949 + 56 -231.555989 0.561E-03 0.410683 0.434E-02 0.009939 0.780E-04 6353.7356 + 57 -231.556011 0.551E-03 0.410922 0.427E-02 0.009941 0.767E-04 6357.7073 + 58 -231.555986 0.542E-03 0.410644 0.420E-02 0.009939 0.754E-04 6394.2012 + 59 -231.556099 0.544E-03 0.411488 0.421E-02 0.009955 0.755E-04 6398.6920 + 60 -231.556105 0.535E-03 0.411525 0.414E-02 0.009956 0.742E-04 6419.4417 + 61 -231.556057 0.528E-03 0.411245 0.408E-02 0.009948 0.734E-04 6449.7923 + 62 -231.556023 0.521E-03 0.411032 0.402E-02 0.009942 0.725E-04 6473.4948 + 63 -231.555952 0.517E-03 0.410475 0.400E-02 0.009933 0.719E-04 6519.0673 + 64 -231.556012 0.513E-03 0.410832 0.395E-02 0.009943 0.715E-04 6520.8270 + 65 -231.555987 0.503E-03 0.410718 0.387E-02 0.009938 0.703E-04 6542.9187 + 67 -231.556058 0.491E-03 0.411175 0.378E-02 0.009951 0.689E-04 6560.3247 + 68 -231.556093 0.485E-03 0.411448 0.373E-02 0.009956 0.680E-04 6583.4751 + 69 -231.556048 0.480E-03 0.411074 0.370E-02 0.009950 0.672E-04 6618.1971 + 70 -231.556041 0.473E-03 0.410942 0.364E-02 0.009950 0.663E-04 6623.5306 + 71 -231.556038 0.468E-03 0.410777 0.360E-02 0.009954 0.656E-04 6661.8003 + 72 -231.556063 0.462E-03 0.410932 0.355E-02 0.009957 0.648E-04 6669.4234 + 73 -231.556013 0.458E-03 0.410652 0.351E-02 0.009948 0.645E-04 6686.4474 + 74 -231.556012 0.452E-03 0.410670 0.347E-02 0.009948 0.636E-04 6724.5858 + 75 -231.555999 0.446E-03 0.410506 0.342E-02 0.009947 0.628E-04 6741.9927 + 76 -231.556047 0.443E-03 0.410896 0.340E-02 0.009953 0.622E-04 6762.1466 + 77 -231.555979 0.443E-03 0.410492 0.338E-02 0.009942 0.625E-04 6799.5800 + 78 -231.556029 0.440E-03 0.410785 0.335E-02 0.009950 0.622E-04 6831.4087 + 79 -231.555992 0.430E-03 0.410441 0.327E-02 0.009947 0.609E-04 6835.9662 + 80 -231.555986 0.424E-03 0.410476 0.323E-02 0.009944 0.602E-04 6884.7076 + 81 -231.556018 0.420E-03 0.410750 0.320E-02 0.009948 0.596E-04 6887.9113 + 82 -231.556068 0.418E-03 0.411257 0.320E-02 0.009953 0.590E-04 6919.0021 + 83 -231.556074 0.413E-03 0.411195 0.316E-02 0.009955 0.584E-04 6927.6191 + 84 -231.556042 0.409E-03 0.410845 0.314E-02 0.009953 0.577E-04 6960.3398 + 85 -231.556114 0.419E-03 0.411529 0.325E-02 0.009961 0.586E-04 6979.9252 + 86 -231.556024 0.424E-03 0.410786 0.330E-02 0.009950 0.590E-04 7015.6848 + 87 -231.556054 0.420E-03 0.410977 0.326E-02 0.009955 0.585E-04 7053.3667 + 89 -231.556078 0.412E-03 0.411134 0.320E-02 0.009958 0.574E-04 7078.3913 + 90 -231.556058 0.408E-03 0.410936 0.317E-02 0.009956 0.568E-04 7084.0601 + 91 -231.556102 0.406E-03 0.411341 0.317E-02 0.009961 0.563E-04 7122.6614 + 92 -231.556072 0.403E-03 0.411013 0.315E-02 0.009959 0.558E-04 7149.8551 + 93 -231.556099 0.399E-03 0.411190 0.312E-02 0.009963 0.553E-04 7175.8224 + 94 -231.556147 0.399E-03 0.411452 0.312E-02 0.009972 0.551E-04 7179.9371 + 95 -231.556117 0.396E-03 0.411133 0.310E-02 0.009969 0.546E-04 7192.6942 + 96 -231.556104 0.392E-03 0.411021 0.307E-02 0.009968 0.540E-04 7222.5277 + 97 -231.556072 0.389E-03 0.410790 0.305E-02 0.009963 0.537E-04 7256.4201 + 98 -231.556112 0.387E-03 0.411222 0.305E-02 0.009966 0.532E-04 7269.3391 + 99 -231.556115 0.383E-03 0.411188 0.302E-02 0.009968 0.527E-04 7270.5560 + 100 -231.556076 0.382E-03 0.410804 0.301E-02 0.009964 0.523E-04 7297.2066 + 101 -231.556156 0.386E-03 0.411405 0.304E-02 0.009975 0.530E-04 7308.7521 + 103 -231.556171 0.379E-03 0.411435 0.296E-02 0.009978 0.525E-04 7344.1206 + 104 -231.556198 0.376E-03 0.411582 0.294E-02 0.009983 0.522E-04 7382.8075 + 105 -231.556263 0.378E-03 0.411958 0.293E-02 0.009994 0.530E-04 7418.6381 + 107 -231.556257 0.373E-03 0.411894 0.289E-02 0.009994 0.524E-04 7438.4825 + 108 -231.556268 0.370E-03 0.411970 0.286E-02 0.009996 0.519E-04 7442.6601 + 109 -231.556255 0.367E-03 0.411869 0.284E-02 0.009994 0.515E-04 7457.6590 + 110 -231.556252 0.363E-03 0.411908 0.281E-02 0.009993 0.510E-04 7476.0824 + 111 -231.556202 0.361E-03 0.411432 0.279E-02 0.009987 0.508E-04 7507.1299 + 112 -231.556239 0.360E-03 0.411731 0.278E-02 0.009992 0.505E-04 7517.9346 + 113 -231.556213 0.357E-03 0.411588 0.276E-02 0.009987 0.503E-04 7553.6379 + 114 -231.556182 0.356E-03 0.411319 0.275E-02 0.009984 0.500E-04 7582.1866 + 115 -231.556171 0.353E-03 0.411264 0.273E-02 0.009982 0.496E-04 7607.6064 + 117 -231.556191 0.351E-03 0.411377 0.271E-02 0.009986 0.495E-04 7612.6938 + 118 -231.556175 0.348E-03 0.411249 0.269E-02 0.009984 0.491E-04 7631.1802 + 119 -231.556155 0.346E-03 0.411050 0.267E-02 0.009982 0.487E-04 7637.7479 + 120 -231.556193 0.345E-03 0.411330 0.267E-02 0.009988 0.486E-04 7676.0753 + 122 -231.556223 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0.970E-03 0.010006 0.174E-04 13776.3304 + 786 -231.556319 0.125E-03 0.412148 0.968E-03 0.010008 0.174E-04 13785.1086 + 787 -231.556332 0.126E-03 0.412246 0.972E-03 0.010009 0.175E-04 13792.1537 + 790 -231.556325 0.125E-03 0.412198 0.969E-03 0.010008 0.174E-04 13796.3165 + 791 -231.556332 0.125E-03 0.412250 0.970E-03 0.010009 0.174E-04 13797.6913 + 792 -231.556332 0.125E-03 0.412252 0.968E-03 0.010009 0.174E-04 13799.5142 + 793 -231.556331 0.126E-03 0.412249 0.973E-03 0.010009 0.175E-04 13809.0948 + 794 -231.556331 0.126E-03 0.412257 0.971E-03 0.010009 0.175E-04 13814.0752 + 795 -231.556326 0.126E-03 0.412214 0.971E-03 0.010008 0.175E-04 13825.9742 + 796 -231.556327 0.125E-03 0.412226 0.970E-03 0.010008 0.174E-04 13827.2362 + 797 -231.556323 0.125E-03 0.412195 0.969E-03 0.010008 0.174E-04 13830.8791 + 798 -231.556322 0.125E-03 0.412195 0.968E-03 0.010008 0.174E-04 13835.3388 + 799 -231.556319 0.125E-03 0.412167 0.967E-03 0.010007 0.174E-04 13844.4072 + 800 -231.556317 0.125E-03 0.412162 0.966E-03 0.010007 0.174E-04 13851.3995 + 801 -231.556309 0.125E-03 0.412104 0.967E-03 0.010006 0.174E-04 13856.2237 + 802 -231.556306 0.125E-03 0.412084 0.966E-03 0.010005 0.174E-04 13859.4632 + 803 -231.556310 0.125E-03 0.412104 0.965E-03 0.010006 0.174E-04 13860.6255 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.000598605402294E-002 + ------- + +.. >>>>> [ RES MEM : 6.792492 GB ] [ VIRT MEM : 16.334759 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34043.121337 s ] [ CPU TIME: 2283971.796025 s ] <<<<< .. + +* Number of generators 2621435 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.793354 GB ] [ VIRT MEM : 16.335735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34043.186093 s ] [ CPU TIME: 2283971.859930 s ] <<<<< .. + +* Number of selectors 2621435 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9257424236194632 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.49380127 +# PT2 -0.06250895 0.00012486 +# rPT2 -0.06188968 0.00012363 +# +# E+PT2 -231.55631022 0.00012486 +# E+rPT2 -231.55569095 0.00012363 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 4.515205700456084E-003 + E = -231.493801269144 + Variance = 0.412103560361174 +/- 9.646051531160871E-004 + PT norm = 0.100029925792349 +/- 8.681588202162466E-005 + PT2 = -6.250894798600722E-002 +/- 1.248635948370711E-004 + rPT2 = -6.188968070399511E-002 +/- 1.236265889125061E-004 + E+PT2 = -231.556310217130 +/- 1.248635948370711E-004 + E+rPT2 = -231.555690949848 +/- 1.236265889125061E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.353600174799 + Vee = 278.606577479952 + Vecp = 0.000000000000000E+000 + T = 231.373402960708 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0704 -231.58361137 + -0.0799 -231.58158566 + -0.0902 -231.58173436 + -0.1020 -231.58141214 + -0.1163 -231.57978732 + -0.1321 -231.57991776 + -0.1540 -231.57939589 + =========== =================== + +* Number of unique alpha determinants 397385 +* Number of unique beta determinants 397206 + +.. >>>>> [ RES MEM : 7.656578 GB ] [ VIRT MEM : 17.281803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36987.692276 s ] [ CPU TIME: 2287618.746884 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) 9.429741211235523 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.4938012691 0.004515 0.198E-02 + 1 -231.5049201939 0.004112 0.193E-03 + 2 -231.5051430264 0.004121 0.119E-04 + 3 -231.5051757742 0.004148 0.179E-05 + 4 -231.5051821448 0.004150 0.393E-06 + 5 -231.5051835782 0.004145 0.791E-07 + 6 -231.5051838678 0.004142 0.160E-07 + 7 -231.5051839282 0.004142 0.283E-08 + 8 -231.5051839388 0.004143 0.488E-09 + 9 -231.5051839405 0.004142 0.876E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.243576 GB ] [ VIRT MEM : 22.962307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66329.539474 s ] [ CPU TIME: 2320506.313492 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.009289 GB ] [ VIRT MEM : 16.554089 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66329.995002 s ] [ CPU TIME: 2320520.303815 s ] <<<<< .. + +* Energy of state 1 -231.5051839404738 +* S^2 of state 1 0.4142464367387799E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 7.013206 GB ] [ VIRT MEM : 16.574112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66364.660972 s ] [ CPU TIME: 2320812.322416 s ] <<<<< .. + +* Number of generators 5242877 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.132187 GB ] [ VIRT MEM : 16.766907 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66367.404859 s ] [ CPU TIME: 2320944.693194 s ] <<<<< .. + +* Number of selectors 5242877 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -231.5051839404738 + +.. >>>>> [ RES MEM : 7.757408 GB ] [ VIRT MEM : 17.392891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66370.041804 s ] [ CPU TIME: 2321177.104748 s ] <<<<< .. + +* Number of generators 5242877 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.757488 GB ] [ VIRT MEM : 17.392891 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66370.137664 s ] [ CPU TIME: 2321177.200524 s ] <<<<< .. + +* Number of selectors 5242877 +* pt2_n_tasks_max 525 +* Number of tasks 5629664 +* Number of fragmented tasks 10586 +* Number of threads for PT2 128 +* Memory (Gb) 73.36915650885553 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.557329 0.222E-02 0.348634 0.176E-01 0.008200 0.320E-03 5060.0548 + 4 -231.557140 0.151E-02 0.348947 0.119E-01 0.008147 0.223E-03 6077.7080 + 5 -231.557127 0.114E-02 0.349227 0.897E-02 0.008141 0.170E-03 6803.5555 + 6 -231.556920 0.944E-03 0.345541 0.820E-02 0.008153 0.138E-03 7732.3721 + 7 -231.556935 0.791E-03 0.346882 0.701E-02 0.008130 0.117E-03 8258.2786 + 8 -231.557889 0.120E-02 0.353576 0.923E-02 0.008270 0.176E-03 9065.5029 + 9 -231.558468 0.122E-02 0.358984 0.984E-02 0.008333 0.169E-03 9714.4547 + 10 -231.558492 0.109E-02 0.358966 0.877E-02 0.008339 0.151E-03 9858.0400 + 11 -231.558602 0.986E-03 0.359484 0.791E-02 0.008358 0.138E-03 9975.8571 + 12 -231.558179 0.997E-03 0.356654 0.777E-02 0.008291 0.143E-03 10354.7821 + 13 -231.558847 0.115E-02 0.361342 0.865E-02 0.008387 0.164E-03 10497.7415 + 14 -231.559022 0.107E-02 0.362634 0.811E-02 0.008412 0.154E-03 10825.7181 + 15 -231.559458 0.109E-02 0.365423 0.805E-02 0.008484 0.160E-03 11059.3464 + 16 -231.559541 0.102E-02 0.366351 0.758E-02 0.008492 0.150E-03 11163.9275 + 17 -231.559617 0.966E-03 0.366745 0.713E-02 0.008505 0.142E-03 11268.1850 + 18 -231.559398 0.936E-03 0.365947 0.675E-02 0.008459 0.141E-03 11487.9130 + 19 -231.559507 0.891E-03 0.366661 0.642E-02 0.008478 0.135E-03 11902.0202 + 20 -231.559399 0.852E-03 0.365688 0.618E-02 0.008466 0.128E-03 12318.4740 + 21 -231.559593 0.834E-03 0.367812 0.625E-02 0.008482 0.123E-03 12392.0548 + 22 -231.559501 0.799E-03 0.367451 0.597E-02 0.008461 0.119E-03 12539.1865 + 23 -231.559250 0.804E-03 0.365552 0.602E-02 0.008426 0.119E-03 12666.8831 + 24 -231.559047 0.796E-03 0.363547 0.611E-02 0.008407 0.115E-03 12887.5602 + 25 -231.559065 0.763E-03 0.364724 0.596E-02 0.008394 0.112E-03 13006.1632 + 26 -231.559238 0.753E-03 0.366280 0.594E-02 0.008412 0.109E-03 13101.1601 + 27 -231.559332 0.727E-03 0.366776 0.570E-02 0.008427 0.106E-03 13561.6975 + 28 -231.559497 0.719E-03 0.367965 0.562E-02 0.008450 0.104E-03 13857.4992 + 29 -231.559389 0.702E-03 0.367164 0.546E-02 0.008435 0.102E-03 14067.2332 + 30 -231.559382 0.679E-03 0.366945 0.528E-02 0.008437 0.988E-04 14358.4009 + 31 -231.559424 0.658E-03 0.367046 0.512E-02 0.008447 0.961E-04 14470.4467 + 32 -231.559565 0.654E-03 0.368009 0.506E-02 0.008467 0.952E-04 14700.4552 + 33 -231.559457 0.643E-03 0.367586 0.492E-02 0.008444 0.951E-04 14811.5309 + 34 -231.559227 0.668E-03 0.366036 0.505E-02 0.008409 0.991E-04 15012.4104 + 35 -231.559346 0.660E-03 0.366997 0.500E-02 0.008423 0.972E-04 15119.7061 + 36 -231.559327 0.642E-03 0.366699 0.487E-02 0.008423 0.944E-04 15234.1690 + 37 -231.559327 0.624E-03 0.366808 0.473E-02 0.008420 0.919E-04 15324.2976 + 38 -231.559471 0.625E-03 0.368125 0.480E-02 0.008437 0.910E-04 15409.0438 + 39 -231.559485 0.608E-03 0.368225 0.468E-02 0.008439 0.886E-04 15527.6414 + 40 -231.559421 0.596E-03 0.367823 0.458E-02 0.008428 0.871E-04 15637.5602 + 41 -231.559181 0.630E-03 0.365875 0.487E-02 0.008398 0.902E-04 15826.2986 + 42 -231.559228 0.618E-03 0.366209 0.476E-02 0.008404 0.891E-04 15982.0097 + 43 -231.559305 0.608E-03 0.366552 0.466E-02 0.008419 0.883E-04 16104.2583 + 44 -231.559321 0.594E-03 0.366606 0.456E-02 0.008423 0.863E-04 16149.6537 + 45 -231.559415 0.580E-03 0.367226 0.446E-02 0.008439 0.843E-04 16229.2869 + 46 -231.559407 0.566E-03 0.367180 0.434E-02 0.008438 0.822E-04 16257.1483 + 47 -231.559370 0.555E-03 0.366966 0.426E-02 0.008431 0.806E-04 16371.4263 + 48 -231.559500 0.559E-03 0.367956 0.429E-02 0.008449 0.808E-04 16432.1150 + 49 -231.559515 0.548E-03 0.367948 0.420E-02 0.008453 0.793E-04 16504.8632 + 50 -231.559599 0.543E-03 0.368310 0.412E-02 0.008470 0.794E-04 16603.3006 + 51 -231.559600 0.532E-03 0.368416 0.404E-02 0.008469 0.779E-04 16682.8076 + 52 -231.559640 0.523E-03 0.368684 0.397E-02 0.008475 0.766E-04 16762.6207 + 53 -231.559601 0.517E-03 0.368531 0.392E-02 0.008467 0.754E-04 16814.9902 + 54 -231.559543 0.510E-03 0.367996 0.389E-02 0.008462 0.742E-04 16899.6474 + 55 -231.559467 0.507E-03 0.367478 0.385E-02 0.008450 0.738E-04 16982.4206 + 56 -231.559533 0.502E-03 0.367980 0.381E-02 0.008459 0.730E-04 17003.0179 + 57 -231.559526 0.493E-03 0.367713 0.374E-02 0.008462 0.719E-04 17006.7815 + 58 -231.559602 0.490E-03 0.368669 0.380E-02 0.008466 0.707E-04 17108.2050 + 59 -231.559598 0.482E-03 0.368517 0.374E-02 0.008468 0.695E-04 17114.6213 + 60 -231.559576 0.474E-03 0.368435 0.368E-02 0.008463 0.685E-04 17174.7285 + 61 -231.559628 0.469E-03 0.368945 0.365E-02 0.008468 0.676E-04 17225.0002 + 62 -231.559627 0.462E-03 0.369158 0.360E-02 0.008464 0.666E-04 17297.2470 + 63 -231.559655 0.451E-03 0.369372 0.350E-02 0.008467 0.655E-04 17398.6195 + 64 -231.559663 0.444E-03 0.369305 0.345E-02 0.008471 0.646E-04 17406.0561 + 65 -231.559721 0.441E-03 0.369802 0.343E-02 0.008478 0.640E-04 17443.5435 + 67 -231.559677 0.429E-03 0.369639 0.333E-02 0.008468 0.625E-04 17516.9931 + 68 -231.559666 0.422E-03 0.369416 0.329E-02 0.008470 0.616E-04 17576.5706 + 69 -231.559583 0.425E-03 0.368841 0.329E-02 0.008457 0.620E-04 17667.0619 + 70 -231.559595 0.419E-03 0.369024 0.325E-02 0.008457 0.611E-04 17679.7353 + 71 -231.559621 0.415E-03 0.369280 0.322E-02 0.008459 0.605E-04 17777.9424 + 72 -231.559554 0.415E-03 0.368818 0.321E-02 0.008448 0.606E-04 17788.5878 + 73 -231.559538 0.409E-03 0.368754 0.317E-02 0.008445 0.599E-04 17834.7465 + 74 -231.559517 0.404E-03 0.368641 0.313E-02 0.008442 0.591E-04 17939.7373 + 75 -231.559559 0.401E-03 0.368868 0.309E-02 0.008449 0.588E-04 17976.4112 + 76 -231.559647 0.406E-03 0.369636 0.315E-02 0.008460 0.591E-04 18020.7217 + 77 -231.559723 0.408E-03 0.370082 0.314E-02 0.008473 0.598E-04 18114.8321 + 78 -231.559771 0.405E-03 0.370374 0.311E-02 0.008481 0.595E-04 18190.6784 + 79 -231.559819 0.401E-03 0.370777 0.310E-02 0.008487 0.587E-04 18195.8036 + 80 -231.559764 0.400E-03 0.370340 0.309E-02 0.008479 0.585E-04 18297.2455 + 81 -231.559886 0.413E-03 0.371209 0.317E-02 0.008497 0.604E-04 18324.3671 + 82 -231.559880 0.408E-03 0.371015 0.314E-02 0.008500 0.597E-04 18405.9860 + 83 -231.559936 0.407E-03 0.371557 0.315E-02 0.008507 0.593E-04 18429.0626 + 84 -231.559960 0.403E-03 0.371647 0.311E-02 0.008511 0.588E-04 18499.1469 + 85 -231.559953 0.398E-03 0.371670 0.307E-02 0.008509 0.582E-04 18562.5010 + 86 -231.560007 0.398E-03 0.372178 0.309E-02 0.008514 0.575E-04 18645.5952 + 87 -231.560005 0.393E-03 0.372143 0.305E-02 0.008514 0.569E-04 18723.6162 + 88 -231.559945 0.393E-03 0.371580 0.307E-02 0.008508 0.566E-04 18726.7890 + 89 -231.559929 0.389E-03 0.371524 0.304E-02 0.008504 0.561E-04 18787.9231 + 90 -231.559910 0.385E-03 0.371307 0.301E-02 0.008503 0.555E-04 18810.7585 + 91 -231.559810 0.394E-03 0.370563 0.307E-02 0.008489 0.566E-04 18915.4315 + 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37939.6740 + 1082 -231.559475 0.116E-03 0.367925 0.904E-03 0.008444 0.159E-04 37947.4924 + 1083 -231.559479 0.116E-03 0.367956 0.904E-03 0.008444 0.159E-04 37949.2818 + 1084 -231.559475 0.115E-03 0.367922 0.903E-03 0.008443 0.159E-04 37953.9660 + 1085 -231.559477 0.115E-03 0.367931 0.903E-03 0.008444 0.159E-04 37964.6435 + 1086 -231.559483 0.115E-03 0.367980 0.903E-03 0.008444 0.159E-04 37966.5343 + 1087 -231.559483 0.115E-03 0.367987 0.902E-03 0.008444 0.159E-04 37972.4644 + 1088 -231.559485 0.115E-03 0.367997 0.901E-03 0.008445 0.159E-04 37978.9367 + 1089 -231.559481 0.115E-03 0.367970 0.901E-03 0.008444 0.159E-04 37992.9348 + 1090 -231.559481 0.115E-03 0.367965 0.900E-03 0.008444 0.158E-04 38001.3598 + 1091 -231.559478 0.115E-03 0.367938 0.900E-03 0.008444 0.158E-04 38019.8549 + 1092 -231.559479 0.115E-03 0.367948 0.899E-03 0.008444 0.158E-04 38025.6942 + 1094 -231.559472 0.115E-03 0.367891 0.898E-03 0.008443 0.158E-04 38031.6800 + 1095 -231.559470 0.115E-03 0.367868 0.898E-03 0.008443 0.158E-04 38047.6095 + 1096 -231.559471 0.115E-03 0.367886 0.897E-03 0.008443 0.158E-04 38055.6272 + 1097 -231.559474 0.115E-03 0.367911 0.897E-03 0.008443 0.158E-04 38060.7556 + 1098 -231.559477 0.115E-03 0.367926 0.896E-03 0.008444 0.158E-04 38074.7863 + 1101 -231.559475 0.114E-03 0.367923 0.894E-03 0.008443 0.157E-04 38081.2920 + 1102 -231.559469 0.114E-03 0.367878 0.894E-03 0.008443 0.157E-04 38087.6246 + 1103 -231.559472 0.114E-03 0.367896 0.894E-03 0.008443 0.157E-04 38103.2316 + 1105 -231.559473 0.114E-03 0.367897 0.892E-03 0.008443 0.157E-04 38111.0641 + 1106 -231.559472 0.114E-03 0.367882 0.891E-03 0.008443 0.157E-04 38129.7472 + 1107 -231.559471 0.114E-03 0.367869 0.891E-03 0.008443 0.157E-04 38131.1343 + 1108 -231.559470 0.114E-03 0.367854 0.890E-03 0.008443 0.156E-04 38137.5774 + 1109 -231.559470 0.114E-03 0.367864 0.889E-03 0.008443 0.156E-04 38146.0625 + 1110 -231.559468 0.114E-03 0.367846 0.889E-03 0.008443 0.156E-04 38157.2677 + 1111 -231.559465 0.113E-03 0.367829 0.888E-03 0.008442 0.156E-04 38158.6272 + 1112 -231.559461 0.113E-03 0.367802 0.888E-03 0.008442 0.156E-04 38167.3680 + 1113 -231.559460 0.113E-03 0.367799 0.887E-03 0.008442 0.156E-04 38173.4993 + 1114 -231.559455 0.113E-03 0.367757 0.887E-03 0.008441 0.156E-04 38185.4966 + 1116 -231.559442 0.112E-03 0.367643 0.873E-03 0.008439 0.154E-04 38187.7989 + 1117 -231.559435 0.112E-03 0.367584 0.874E-03 0.008438 0.154E-04 38195.2468 + 1118 -231.559444 0.112E-03 0.367652 0.876E-03 0.008440 0.154E-04 38204.0653 + 1119 -231.559439 0.112E-03 0.367620 0.876E-03 0.008439 0.154E-04 38216.9184 + 1120 -231.559439 0.112E-03 0.367626 0.875E-03 0.008439 0.154E-04 38220.2013 + 1121 -231.559436 0.112E-03 0.367602 0.875E-03 0.008438 0.154E-04 38224.5264 + 1122 -231.559430 0.112E-03 0.367554 0.875E-03 0.008438 0.154E-04 38240.0113 + 1123 -231.559429 0.112E-03 0.367550 0.874E-03 0.008438 0.154E-04 38249.8437 + 1124 -231.559437 0.112E-03 0.367601 0.875E-03 0.008439 0.154E-04 38253.8540 + 1125 -231.559433 0.112E-03 0.367574 0.875E-03 0.008438 0.154E-04 38267.6421 + 1127 -231.559443 0.112E-03 0.367644 0.875E-03 0.008440 0.155E-04 38280.8072 + 1128 -231.559442 0.112E-03 0.367639 0.874E-03 0.008439 0.155E-04 38295.5080 + 1130 -231.559442 0.112E-03 0.367632 0.873E-03 0.008440 0.154E-04 38307.3337 + 1132 -231.559438 0.112E-03 0.367599 0.872E-03 0.008439 0.154E-04 38322.5481 + 1133 -231.559436 0.112E-03 0.367582 0.871E-03 0.008439 0.154E-04 38323.9195 + 1134 -231.559443 0.112E-03 0.367646 0.872E-03 0.008440 0.154E-04 38325.8074 + 1135 -231.559438 0.112E-03 0.367607 0.873E-03 0.008439 0.154E-04 38329.2009 + 1136 -231.559443 0.112E-03 0.367648 0.873E-03 0.008440 0.154E-04 38334.1855 + 1137 -231.559441 0.112E-03 0.367639 0.872E-03 0.008439 0.154E-04 38339.8543 + 1138 -231.559438 0.112E-03 0.367613 0.872E-03 0.008439 0.154E-04 38350.7552 + 1139 -231.559438 0.112E-03 0.367618 0.871E-03 0.008439 0.154E-04 38353.8259 + 1140 -231.559441 0.112E-03 0.367637 0.870E-03 0.008439 0.154E-04 38361.3046 + 1141 -231.559446 0.112E-03 0.367678 0.871E-03 0.008440 0.154E-04 38364.2611 + 1142 -231.559443 0.112E-03 0.367649 0.870E-03 0.008439 0.154E-04 38378.4663 + 1144 -231.559445 0.111E-03 0.367672 0.870E-03 0.008440 0.154E-04 38386.9843 + 1145 -231.559448 0.111E-03 0.367695 0.869E-03 0.008440 0.154E-04 38404.9517 + 1147 -231.559445 0.111E-03 0.367669 0.868E-03 0.008439 0.153E-04 38413.5786 + 1148 -231.559446 0.111E-03 0.367678 0.867E-03 0.008440 0.153E-04 38416.1811 + 1149 -231.559447 0.111E-03 0.367682 0.867E-03 0.008440 0.153E-04 38433.2823 + 1151 -231.559449 0.111E-03 0.367688 0.865E-03 0.008440 0.153E-04 38446.1907 + 1152 -231.559446 0.111E-03 0.367665 0.865E-03 0.008440 0.153E-04 38459.9667 + 1154 -231.559439 0.111E-03 0.367618 0.864E-03 0.008439 0.153E-04 38466.0802 + 1155 -231.559439 0.111E-03 0.367621 0.863E-03 0.008439 0.153E-04 38477.4245 + 1156 -231.559435 0.111E-03 0.367595 0.863E-03 0.008438 0.153E-04 38486.3075 + 1158 -231.559433 0.110E-03 0.367574 0.862E-03 0.008438 0.152E-04 38493.4695 + 1159 -231.559430 0.110E-03 0.367548 0.861E-03 0.008437 0.152E-04 38502.6278 + 1161 -231.559432 0.110E-03 0.367582 0.861E-03 0.008437 0.152E-04 38515.3471 + 1163 -231.559429 0.110E-03 0.367556 0.860E-03 0.008437 0.152E-04 38528.8710 + 1164 -231.559426 0.110E-03 0.367536 0.859E-03 0.008437 0.152E-04 38530.6933 + 1165 -231.559422 0.110E-03 0.367503 0.859E-03 0.008436 0.152E-04 38543.5938 + 1166 -231.559423 0.110E-03 0.367517 0.858E-03 0.008436 0.152E-04 38553.6013 + 1167 -231.559422 0.110E-03 0.367507 0.858E-03 0.008436 0.152E-04 38570.0783 + 1169 -231.559420 0.110E-03 0.367498 0.857E-03 0.008436 0.151E-04 38577.6394 + 1171 -231.559420 0.110E-03 0.367496 0.856E-03 0.008436 0.151E-04 38596.7199 + 1173 -231.559420 0.109E-03 0.367494 0.854E-03 0.008436 0.151E-04 38601.4012 + 1174 -231.559422 0.109E-03 0.367515 0.854E-03 0.008436 0.151E-04 38604.9234 + 1175 -231.559427 0.109E-03 0.367543 0.853E-03 0.008437 0.151E-04 38624.0537 + 1176 -231.559430 0.109E-03 0.367568 0.853E-03 0.008437 0.151E-04 38628.6195 + 1177 -231.559430 0.109E-03 0.367578 0.852E-03 0.008437 0.151E-04 38630.4175 + 1178 -231.559439 0.110E-03 0.367632 0.853E-03 0.008439 0.151E-04 38649.7060 + 1179 -231.559448 0.110E-03 0.367688 0.854E-03 0.008440 0.152E-04 38654.6847 + 1181 -231.559447 0.110E-03 0.367693 0.853E-03 0.008440 0.152E-04 38661.4921 + 1182 -231.559445 0.110E-03 0.367677 0.852E-03 0.008440 0.152E-04 38665.6698 + 1183 -231.559445 0.109E-03 0.367676 0.852E-03 0.008440 0.151E-04 38675.8118 + 1185 -231.559454 0.109E-03 0.367738 0.852E-03 0.008441 0.151E-04 38682.0806 + 1186 -231.559453 0.109E-03 0.367733 0.851E-03 0.008441 0.151E-04 38686.2012 + 1187 -231.559456 0.109E-03 0.367745 0.850E-03 0.008441 0.151E-04 38693.2548 + 1188 -231.559449 0.109E-03 0.367698 0.851E-03 0.008440 0.151E-04 38706.8204 + 1189 -231.559451 0.109E-03 0.367710 0.850E-03 0.008440 0.151E-04 38711.4139 + 1190 -231.559448 0.109E-03 0.367682 0.850E-03 0.008440 0.151E-04 38730.1378 + 1192 -231.559455 0.109E-03 0.367739 0.850E-03 0.008441 0.151E-04 38746.0240 + 1193 -231.559456 0.109E-03 0.367743 0.849E-03 0.008441 0.151E-04 38756.1913 + 1194 -231.559454 0.109E-03 0.367723 0.848E-03 0.008441 0.151E-04 38759.1033 + 1195 -231.559454 0.109E-03 0.367728 0.848E-03 0.008441 0.151E-04 38765.2620 + 1196 -231.559456 0.109E-03 0.367737 0.847E-03 0.008441 0.151E-04 38784.7464 + 1199 -231.559454 0.109E-03 0.367724 0.846E-03 0.008441 0.150E-04 38791.8346 + 1200 -231.559451 0.109E-03 0.367702 0.845E-03 0.008441 0.150E-04 38816.0899 + 1203 -231.559449 0.108E-03 0.367700 0.844E-03 0.008440 0.150E-04 38831.5355 + 1204 -231.559446 0.108E-03 0.367677 0.844E-03 0.008440 0.150E-04 38840.7843 + 1206 -231.559451 0.108E-03 0.367728 0.843E-03 0.008440 0.150E-04 38846.3507 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.440399234047902E-003 + ------- + +.. >>>>> [ RES MEM : 9.255894 GB ] [ VIRT MEM : 18.947639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105238.885207 s ] [ CPU TIME: 7276888.345071 s ] <<<<< .. + +* Number of generators 5242877 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.333942 GB ] [ VIRT MEM : 19.026749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105239.007665 s ] [ CPU TIME: 7276888.466692 s ] <<<<< .. + +* Number of selectors 5242877 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9356880564700590 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.50518394 +# PT2 -0.05426736 0.00010832 +# rPT2 -0.05381316 0.00010741 +# +# E+PT2 -231.55945130 0.00010832 +# E+rPT2 -231.55899710 0.00010741 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 4.142464367387799E-003 + E = -231.505183940474 + Variance = 0.367728047490196 +/- 8.433772340872474E-004 + PT norm = 9.187164543017558E-002 +/- 8.156769836919635E-005 + PT2 = -5.426736203875527E-002 +/- 1.083215311866634E-004 + rPT2 = -5.381315750536529E-002 +/- 1.074149064921814E-004 + E+PT2 = -231.559451302513 +/- 1.083215311866634E-004 + E+rPT2 = -231.558997097979 +/- 1.074149064921814E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.359495202718 + Vee = 278.581439244425 + Vecp = 0.000000000000000E+000 + T = 231.393053552825 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0619 -231.58102567 + -0.0704 -231.58224560 + -0.0799 -231.58160251 + -0.0902 -231.58169330 + -0.1020 -231.58148012 + -0.1163 -231.58026368 + -0.1321 -231.58025751 + =========== =================== + +* Number of unique alpha determinants 674501 +* Number of unique beta determinants 674363 + +.. >>>>> [ RES MEM : 10.438099 GB ] [ VIRT MEM : 20.403332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117858.124718 s ] [ CPU TIME: 7290924.764004 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) 18.22805481404066 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.5051839405 0.004142 0.176E-02 + 1 -231.5154176917 0.003670 0.164E-03 + 2 -231.5156211007 0.003676 0.114E-04 + 3 -231.5156512326 0.003693 0.159E-05 + 4 -231.5156571954 0.003688 0.366E-06 + 5 -231.5156585680 0.003679 0.768E-07 + 6 -231.5156588548 0.003675 0.177E-07 + 7 -231.5156589229 0.003673 0.374E-08 + 8 -231.5156589374 0.003673 0.736E-09 + 9 -231.5156589401 0.003672 0.143E-09 + 10 -231.5156589406 0.003672 0.294E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 20.702465 GB ] [ VIRT MEM : 32.405704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170858.688027 s ] [ CPU TIME: 7349404.091055 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.765034 GB ] [ VIRT MEM : 19.591236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170859.822148 s ] [ CPU TIME: 7349411.883087 s ] <<<<< .. + +* Energy of state 1 -231.5156589405649 +* S^2 of state 1 0.3672006070998114E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 9.751362 GB ] [ VIRT MEM : 19.591236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170933.124932 s ] [ CPU TIME: 7349912.134830 s ] <<<<< .. + +* Number of generators 10485732 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.025249 GB ] [ VIRT MEM : 19.998848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170938.610938 s ] [ CPU TIME: 7350082.953449 s ] <<<<< .. + +* Number of selectors 10485732 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.5156589405649 + +.. >>>>> [ RES MEM : 11.669651 GB ] [ VIRT MEM : 21.644207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170945.297408 s ] [ CPU TIME: 7350651.009246 s ] <<<<< .. + +* Number of generators 10485732 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 11.825794 GB ] [ VIRT MEM : 21.800465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170945.462195 s ] [ CPU TIME: 7350651.173855 s ] <<<<< .. + +* Number of selectors 10485732 +* pt2_n_tasks_max 870 +* Number of tasks 11081736 +* Number of fragmented tasks 11314 +* Number of threads for PT2 128 +* Memory (Gb) 73.96371491119265 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.563780 0.125E-02 0.336954 0.124E-01 0.007226 0.113E-03 932.2816 + 4 -231.565071 0.165E-02 0.346683 0.137E-01 0.007398 0.200E-03 1113.6114 + 5 -231.564376 0.145E-02 0.341095 0.120E-01 0.007322 0.171E-03 1257.5750 + 6 -231.563322 0.161E-02 0.332540 0.132E-01 0.007192 0.195E-03 1425.5375 + 7 -231.563954 0.150E-02 0.338758 0.128E-01 0.007253 0.175E-03 1526.0062 + 8 -231.564321 0.135E-02 0.341849 0.115E-01 0.007295 0.157E-03 1672.7129 + 9 -231.564767 0.127E-02 0.344967 0.106E-01 0.007363 0.154E-03 1803.5092 + 10 -231.564032 0.136E-02 0.339812 0.108E-01 0.007255 0.178E-03 1822.0164 + 11 -231.564164 0.124E-02 0.341274 0.984E-02 0.007265 0.161E-03 1848.5404 + 12 -231.564213 0.113E-02 0.341189 0.895E-02 0.007278 0.148E-03 1922.9613 + 13 -231.564534 0.108E-02 0.344005 0.869E-02 0.007320 0.142E-03 1958.1946 + 14 -231.564631 0.101E-02 0.344671 0.806E-02 0.007332 0.132E-03 2026.4118 + 15 -231.564677 0.936E-03 0.345119 0.750E-02 0.007338 0.123E-03 2081.4978 + 17 -231.564027 0.939E-03 0.339750 0.757E-02 0.007257 0.122E-03 2109.3478 + 18 -231.563922 0.892E-03 0.339199 0.716E-02 0.007239 0.116E-03 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0.328518 0.960E-03 0.007127 0.165E-04 8095.4612 + 1057 -231.562766 0.121E-03 0.328134 0.955E-03 0.007120 0.165E-04 8101.9926 + 1058 -231.562764 0.121E-03 0.328114 0.954E-03 0.007120 0.164E-04 8104.1941 + 1060 -231.562767 0.121E-03 0.328126 0.953E-03 0.007121 0.164E-04 8111.5080 + 1062 -231.562764 0.121E-03 0.328095 0.952E-03 0.007120 0.164E-04 8128.4606 + 1070 -231.562784 0.120E-03 0.328248 0.948E-03 0.007123 0.163E-04 8130.7785 + 1072 -231.562783 0.120E-03 0.328255 0.946E-03 0.007123 0.163E-04 8135.5446 + 1080 -231.562772 0.119E-03 0.328158 0.943E-03 0.007122 0.162E-04 8146.6984 + 1084 -231.562770 0.119E-03 0.328139 0.940E-03 0.007121 0.162E-04 8156.9790 + 1085 -231.562770 0.119E-03 0.328138 0.939E-03 0.007121 0.162E-04 8158.2832 + 1090 -231.562772 0.119E-03 0.328148 0.937E-03 0.007122 0.161E-04 8162.3717 + 1097 -231.562774 0.118E-03 0.328172 0.935E-03 0.007122 0.161E-04 8177.6226 + 1099 -231.562779 0.119E-03 0.328218 0.937E-03 0.007122 0.161E-04 8183.0827 + 1104 -231.562777 0.118E-03 0.328216 0.936E-03 0.007122 0.161E-04 8186.5708 + 1111 -231.562776 0.118E-03 0.328198 0.933E-03 0.007122 0.161E-04 8198.2868 + 1117 -231.562777 0.118E-03 0.328234 0.931E-03 0.007122 0.160E-04 8212.8497 + 1119 -231.562772 0.118E-03 0.328192 0.930E-03 0.007121 0.160E-04 8223.4871 + 1127 -231.562769 0.117E-03 0.328171 0.926E-03 0.007120 0.159E-04 8230.9565 + 1129 -231.562773 0.117E-03 0.328192 0.924E-03 0.007121 0.159E-04 8232.0585 + 1130 -231.562769 0.117E-03 0.328171 0.924E-03 0.007120 0.159E-04 8234.6570 + 1133 -231.562765 0.117E-03 0.328137 0.922E-03 0.007120 0.159E-04 8245.6223 + 1141 -231.562755 0.117E-03 0.328059 0.922E-03 0.007119 0.158E-04 8249.8435 + 1147 -231.562752 0.116E-03 0.328022 0.919E-03 0.007119 0.158E-04 8270.3598 + 1149 -231.562752 0.116E-03 0.328025 0.919E-03 0.007118 0.158E-04 8271.3608 + 1155 -231.562750 0.116E-03 0.327999 0.915E-03 0.007118 0.157E-04 8274.6030 + 1158 -231.562750 0.116E-03 0.327995 0.912E-03 0.007118 0.157E-04 8277.0800 + 1160 -231.562752 0.115E-03 0.328014 0.911E-03 0.007119 0.157E-04 8281.3009 + 1161 -231.562753 0.115E-03 0.328020 0.910E-03 0.007119 0.157E-04 8284.4640 + 1163 -231.562753 0.115E-03 0.328027 0.909E-03 0.007119 0.157E-04 8287.4158 + 1169 -231.562745 0.115E-03 0.327957 0.908E-03 0.007118 0.156E-04 8297.1751 + 1171 -231.562735 0.115E-03 0.327887 0.908E-03 0.007116 0.156E-04 8300.7881 + 1179 -231.562721 0.115E-03 0.327762 0.904E-03 0.007115 0.156E-04 8315.4209 + 1185 -231.562725 0.114E-03 0.327794 0.900E-03 0.007115 0.155E-04 8328.0783 + 1190 -231.562724 0.114E-03 0.327781 0.897E-03 0.007115 0.154E-04 8329.6130 + 1192 -231.562721 0.113E-03 0.327771 0.896E-03 0.007115 0.154E-04 8333.2300 + 1193 -231.562721 0.113E-03 0.327763 0.895E-03 0.007115 0.154E-04 8335.5909 + 1194 -231.562722 0.113E-03 0.327771 0.894E-03 0.007115 0.154E-04 8339.2306 + 1200 -231.562736 0.112E-03 0.327860 0.887E-03 0.007117 0.153E-04 8348.5251 + 1203 -231.562733 0.112E-03 0.327831 0.886E-03 0.007117 0.152E-04 8352.5933 + 1209 -231.562735 0.112E-03 0.327844 0.882E-03 0.007117 0.152E-04 8353.8246 + 1212 -231.562737 0.111E-03 0.327844 0.880E-03 0.007118 0.151E-04 8366.7165 + 1218 -231.562742 0.111E-03 0.327895 0.876E-03 0.007118 0.151E-04 8383.3105 + 1225 -231.562736 0.111E-03 0.327837 0.873E-03 0.007117 0.150E-04 8385.1189 + 1227 -231.562734 0.110E-03 0.327820 0.872E-03 0.007117 0.150E-04 8387.2422 + 1229 -231.562739 0.110E-03 0.327865 0.871E-03 0.007118 0.150E-04 8391.5261 + 1234 -231.562730 0.110E-03 0.327815 0.870E-03 0.007116 0.150E-04 8398.6596 + 1236 -231.562726 0.110E-03 0.327780 0.869E-03 0.007116 0.150E-04 8412.6033 + 1244 -231.562729 0.109E-03 0.327830 0.865E-03 0.007116 0.149E-04 8418.4036 + 1254 -231.562732 0.109E-03 0.327867 0.861E-03 0.007116 0.148E-04 8430.2091 + 1257 -231.562723 0.109E-03 0.327795 0.860E-03 0.007115 0.148E-04 8434.0087 + 1259 -231.562722 0.109E-03 0.327793 0.859E-03 0.007115 0.148E-04 8436.7929 + 1263 -231.562727 0.108E-03 0.327827 0.857E-03 0.007115 0.147E-04 8443.5609 + 1269 -231.562716 0.108E-03 0.327736 0.855E-03 0.007114 0.147E-04 8448.9598 + 1276 -231.562713 0.108E-03 0.327717 0.852E-03 0.007113 0.146E-04 8471.5234 + 1288 -231.562721 0.107E-03 0.327795 0.849E-03 0.007114 0.146E-04 8481.4744 + 1292 -231.562717 0.107E-03 0.327766 0.847E-03 0.007114 0.146E-04 8485.2060 + 1295 -231.562717 0.107E-03 0.327766 0.846E-03 0.007114 0.146E-04 8488.8937 + 1298 -231.562717 0.107E-03 0.327758 0.845E-03 0.007113 0.145E-04 8496.2241 + 1301 -231.562716 0.107E-03 0.327760 0.843E-03 0.007113 0.145E-04 8501.0610 + 1312 -231.562711 0.106E-03 0.327737 0.840E-03 0.007112 0.144E-04 8504.7299 + 1313 -231.562714 0.106E-03 0.327749 0.839E-03 0.007113 0.144E-04 8508.7135 + 1318 -231.562721 0.105E-03 0.327807 0.834E-03 0.007114 0.143E-04 8523.6186 + 1326 -231.562711 0.105E-03 0.327748 0.833E-03 0.007112 0.143E-04 8535.3910 + 1330 -231.562703 0.105E-03 0.327679 0.831E-03 0.007111 0.142E-04 8536.8754 + 1333 -231.562707 0.105E-03 0.327714 0.830E-03 0.007112 0.142E-04 8539.5541 + 1338 -231.562717 0.105E-03 0.327799 0.830E-03 0.007113 0.142E-04 8548.7472 + 1341 -231.562715 0.105E-03 0.327779 0.829E-03 0.007113 0.142E-04 8555.1021 + 1354 -231.562706 0.105E-03 0.327717 0.828E-03 0.007111 0.142E-04 8556.9218 + 1356 -231.562707 0.104E-03 0.327721 0.827E-03 0.007112 0.142E-04 8558.2781 + 1357 -231.562705 0.104E-03 0.327702 0.826E-03 0.007111 0.142E-04 8573.3713 + 1359 -231.562704 0.104E-03 0.327692 0.825E-03 0.007111 0.141E-04 8581.9229 + 1368 -231.562701 0.104E-03 0.327685 0.822E-03 0.007111 0.141E-04 8588.7217 + 1370 -231.562704 0.104E-03 0.327703 0.821E-03 0.007111 0.141E-04 8590.7135 + 1377 -231.562703 0.104E-03 0.327678 0.821E-03 0.007111 0.141E-04 8600.1881 + 1380 -231.562707 0.104E-03 0.327706 0.820E-03 0.007112 0.141E-04 8615.0009 + 1394 -231.562712 0.103E-03 0.327758 0.817E-03 0.007113 0.140E-04 8625.6330 + 1400 -231.562713 0.103E-03 0.327747 0.814E-03 0.007113 0.140E-04 8647.9773 + 1416 -231.562705 0.103E-03 0.327661 0.810E-03 0.007112 0.139E-04 8651.6910 + 1428 -231.562697 0.102E-03 0.327595 0.808E-03 0.007111 0.139E-04 8667.1904 + 1433 -231.562701 0.102E-03 0.327630 0.807E-03 0.007112 0.139E-04 8674.2866 + 1436 -231.562702 0.102E-03 0.327637 0.806E-03 0.007112 0.138E-04 8677.0844 + 1446 -231.562699 0.102E-03 0.327623 0.803E-03 0.007111 0.138E-04 8688.1035 + 1447 -231.562697 0.102E-03 0.327609 0.802E-03 0.007111 0.138E-04 8691.7428 + 1450 -231.562688 0.101E-03 0.327528 0.796E-03 0.007110 0.136E-04 8697.0182 + 1455 -231.562690 0.100E-03 0.327539 0.794E-03 0.007110 0.136E-04 8698.4428 + 1459 -231.562683 0.100E-03 0.327487 0.794E-03 0.007109 0.136E-04 8703.6424 + 1471 -231.562683 0.100E-03 0.327478 0.793E-03 0.007110 0.136E-04 8718.5748 + 1477 -231.562691 0.100E-03 0.327546 0.792E-03 0.007111 0.136E-04 8731.5790 + 1489 -231.562695 0.999E-04 0.327587 0.788E-03 0.007111 0.136E-04 8746.4481 + 1492 -231.562699 0.998E-04 0.327624 0.788E-03 0.007111 0.136E-04 8749.7288 + 1495 -231.562693 0.997E-04 0.327584 0.788E-03 0.007110 0.135E-04 8751.1491 + 1498 -231.562693 0.995E-04 0.327584 0.786E-03 0.007110 0.135E-04 8755.2255 + 1518 -231.562669 0.991E-04 0.327383 0.783E-03 0.007108 0.134E-04 8770.3570 + 1529 -231.562673 0.988E-04 0.327424 0.781E-03 0.007108 0.134E-04 8782.1077 + 1530 -231.562676 0.988E-04 0.327441 0.780E-03 0.007108 0.134E-04 8783.2061 + 1536 -231.562673 0.985E-04 0.327416 0.778E-03 0.007108 0.134E-04 8791.1681 + 1539 -231.562678 0.984E-04 0.327448 0.777E-03 0.007109 0.134E-04 8802.0465 + 1547 -231.562679 0.980E-04 0.327454 0.774E-03 0.007109 0.133E-04 8803.1600 + 1551 -231.562670 0.979E-04 0.327391 0.773E-03 0.007108 0.133E-04 8807.6185 + 1566 -231.562675 0.974E-04 0.327435 0.769E-03 0.007108 0.132E-04 8823.0424 + 1577 -231.562670 0.970E-04 0.327381 0.766E-03 0.007108 0.132E-04 8833.9460 + 1585 -231.562672 0.967E-04 0.327413 0.764E-03 0.007108 0.131E-04 8843.3278 + 1592 -231.562669 0.965E-04 0.327386 0.762E-03 0.007108 0.131E-04 8847.9196 + 1593 -231.562666 0.965E-04 0.327362 0.762E-03 0.007107 0.131E-04 8849.0275 + 1596 -231.562657 0.953E-04 0.327271 0.755E-03 0.007106 0.129E-04 8853.1641 + 1602 -231.562662 0.950E-04 0.327326 0.753E-03 0.007107 0.129E-04 8857.9461 + 1616 -231.562655 0.946E-04 0.327262 0.749E-03 0.007106 0.128E-04 8873.8029 + 1626 -231.562656 0.942E-04 0.327258 0.746E-03 0.007106 0.127E-04 8890.8261 + 1634 -231.562661 0.938E-04 0.327302 0.743E-03 0.007107 0.127E-04 8895.4654 + 1635 -231.562661 0.938E-04 0.327300 0.743E-03 0.007107 0.127E-04 8915.9497 + 1665 -231.562648 0.927E-04 0.327179 0.734E-03 0.007106 0.126E-04 8919.6345 + 1676 -231.562645 0.922E-04 0.327141 0.730E-03 0.007105 0.125E-04 8921.6835 + 1685 -231.562642 0.919E-04 0.327129 0.728E-03 0.007105 0.125E-04 8922.6907 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.104822276007104E-003 + ------- + +.. >>>>> [ RES MEM : 10.839077 GB ] [ VIRT MEM : 21.049755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179910.958325 s ] [ CPU TIME: 8486991.869433 s ] <<<<< .. + +* Number of generators 10485732 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.758560 GB ] [ VIRT MEM : 20.968510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179911.232589 s ] [ CPU TIME: 8486992.142646 s ] <<<<< .. + +* Number of selectors 10485732 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9444666518438812 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.51565894 +# PT2 -0.04698311 0.00009194 +# rPT2 -0.04665166 0.00009129 +# +# E+PT2 -231.56264205 0.00009194 +# E+rPT2 -231.56231060 0.00009129 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.672006070998114E-003 + E = -231.515658940565 + Variance = 0.327129259221780 +/- 7.276606490775598E-004 + PT norm = 8.429010781821972E-002 +/- 7.391697262921441E-005 + PT2 = -4.698311045088846E-002 +/- 9.193996505764686E-005 + rPT2 = -4.665165870689503E-002 +/- 9.129135619653482E-005 + E+PT2 = -231.562642051016 +/- 9.193996505764686E-005 + E+rPT2 = -231.562310599272 +/- 9.129135619653482E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.364311863366 + Vee = 278.557828799451 + Vecp = 0.000000000000000E+000 + T = 231.411005658355 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0538 -231.58389551 + -0.0619 -231.58248063 + -0.0704 -231.58264704 + -0.0799 -231.58210375 + -0.0902 -231.58203422 + -0.1020 -231.58179783 + -0.1163 -231.58079816 + =========== =================== + +* Number of unique alpha determinants 1155107 +* Number of unique beta determinants 1155209 + +.. >>>>> [ RES MEM : 14.228882 GB ] [ VIRT MEM : 24.324894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180328.237793 s ] [ CPU TIME: 8490385.012720 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 35.43875939399004 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.5156589405 0.003672 0.155E-02 + 1 -231.5250039392 0.003206 0.101E-03 + 2 -231.5251755145 0.003204 0.791E-05 + 3 -231.5251996783 0.003217 0.129E-05 + 4 -231.5252047276 0.003215 0.288E-06 + 5 -231.5252057953 0.003209 0.643E-07 + 6 -231.5252060327 0.003206 0.168E-07 + 7 -231.5252060953 0.003205 0.402E-08 + 8 -231.5252061103 0.003204 0.837E-09 + 9 -231.5252061134 0.003204 0.179E-09 + 10 -231.5252061140 0.003204 0.397E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 36.112400 GB ] [ VIRT MEM : 49.961128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183661.380123 s ] [ CPU TIME: 8505340.602363 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.081093 GB ] [ VIRT MEM : 24.177418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183663.706416 s ] [ CPU TIME: 8505342.916814 s ] <<<<< .. + +* Energy of state 1 -231.5252061140316 +* S^2 of state 1 0.3203687356132370E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 14.059036 GB ] [ VIRT MEM : 24.138264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183804.831616 s ] [ CPU TIME: 8506282.726144 s ] <<<<< .. + +* Number of generators 20971445 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.439381 GB ] [ VIRT MEM : 24.679890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183816.973913 s ] [ CPU TIME: 8506535.624363 s ] <<<<< .. + +* Number of selectors 20971445 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.5252061140316 + +.. >>>>> [ RES MEM : 17.964706 GB ] [ VIRT MEM : 28.197498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183831.716339 s ] [ CPU TIME: 8507755.946433 s ] <<<<< .. + +* Number of generators 20971445 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 17.964706 GB ] [ VIRT MEM : 28.197498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183832.039497 s ] [ CPU TIME: 8507756.269422 s ] <<<<< .. + +* Number of selectors 20971445 +* pt2_n_tasks_max 870 +* Number of tasks 21601845 +* Number of fragmented tasks 12182 +* Number of threads for PT2 128 +* Memory (Gb) 75.10707266312093 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.563187 0.199E-02 0.267188 0.170E-01 0.005684 0.253E-03 1855.5072 + 4 -231.564972 0.237E-02 0.282559 0.204E-01 0.005899 0.290E-03 2232.1164 + 5 -231.566658 0.254E-02 0.295618 0.208E-01 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17815.3068 + 1960 -231.565866 0.874E-04 0.291370 0.707E-03 0.005974 0.116E-04 17819.6974 + 2008 -231.565861 0.864E-04 0.291303 0.698E-03 0.005974 0.115E-04 17848.2057 + 2009 -231.565861 0.863E-04 0.291301 0.698E-03 0.005974 0.115E-04 17851.4837 + 2029 -231.565856 0.861E-04 0.291276 0.696E-03 0.005973 0.114E-04 17866.5149 + 2034 -231.565849 0.861E-04 0.291226 0.695E-03 0.005972 0.114E-04 17876.1234 + 2074 -231.565844 0.852E-04 0.291193 0.689E-03 0.005971 0.113E-04 17883.7618 + 2084 -231.565846 0.849E-04 0.291224 0.686E-03 0.005971 0.113E-04 17912.7122 + 2092 -231.565846 0.846E-04 0.291221 0.684E-03 0.005971 0.113E-04 17919.9007 + 2132 -231.565837 0.836E-04 0.291157 0.676E-03 0.005970 0.111E-04 17930.9689 + 2136 -231.565839 0.835E-04 0.291168 0.675E-03 0.005970 0.111E-04 17943.0576 + 2155 -231.565842 0.833E-04 0.291221 0.673E-03 0.005970 0.111E-04 17952.2495 + 2176 -231.565829 0.821E-04 0.291087 0.664E-03 0.005969 0.109E-04 17963.2834 + 2212 -231.565826 0.813E-04 0.291089 0.658E-03 0.005968 0.108E-04 17968.2872 + 2215 -231.565823 0.812E-04 0.291059 0.657E-03 0.005968 0.108E-04 17988.0584 + 2220 -231.565825 0.811E-04 0.291090 0.657E-03 0.005968 0.108E-04 17998.1651 + 2221 -231.565822 0.812E-04 0.291063 0.657E-03 0.005968 0.108E-04 18042.3881 + 2288 -231.565828 0.803E-04 0.291115 0.651E-03 0.005968 0.106E-04 18043.7190 + 2328 -231.565826 0.796E-04 0.291108 0.646E-03 0.005968 0.105E-04 18046.5659 + 2330 -231.565824 0.796E-04 0.291087 0.646E-03 0.005968 0.105E-04 18048.7796 + 2339 -231.565833 0.794E-04 0.291160 0.644E-03 0.005969 0.105E-04 18050.0523 + 2341 -231.565833 0.793E-04 0.291166 0.644E-03 0.005969 0.105E-04 18051.4404 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.969330359798372E-003 + ------- + +.. >>>>> [ RES MEM : 16.474003 GB ] [ VIRT MEM : 27.773762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201968.963247 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971445 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.474014 GB ] [ VIRT MEM : 27.773762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201969.476873 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971445 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9521091488837903 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.52520611 +# PT2 -0.04062984 0.00007912 +# rPT2 -0.04038875 0.00007865 +# +# E+PT2 -231.56583595 0.00007912 +# E+rPT2 -231.56559486 0.00007865 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 3.203687356132370E-003 + E = -231.525206114032 + Variance = 0.291182229380024 +/- 6.419681656372444E-004 + PT norm = 7.726144161092499E-002 +/- 6.783316119391991E-005 + PT2 = -4.062983917483084E-002 +/- 7.911945303785147E-005 + rPT2 = -4.038874541065684E-002 +/- 7.864996541152337E-005 + E+PT2 = -231.565835953206 +/- 7.911945303785147E-005 + E+rPT2 = -231.565594859442 +/- 7.864996541152337E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.366265727417 + Vee = 278.534171318503 + Vecp = 0.000000000000000E+000 + T = 231.427069829888 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0467 -231.58677464 + -0.0538 -231.58534405 + -0.0619 -231.58393343 + -0.0704 -231.58359172 + -0.0799 -231.58295971 + -0.0902 -231.58271360 + -0.1020 -231.58239382 + =========== =================== + +* Number of unique alpha determinants 1989739 +* Number of unique beta determinants 1990127 + +.. >>>>> [ RES MEM : 23.992722 GB ] [ VIRT MEM : 34.445545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203307.496660 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 69.19618889689445 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.5252061140 0.003204 0.135E-02 + 1 -231.5335850571 0.002748 0.115E-03 + 2 -231.5337545863 0.002769 0.112E-04 + 3 -231.5337805784 0.002785 0.159E-05 + 4 -231.5337864701 0.002786 0.419E-06 + 5 -231.5337881861 0.002781 0.907E-07 + 6 -231.5337885545 0.002779 0.234E-07 + 7 -231.5337886515 0.002779 0.648E-08 + 8 -231.5337886780 0.002779 0.162E-08 + 9 -231.5337886845 0.002779 0.393E-09 + 10 -231.5337886859 0.002779 0.849E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 67.785404 GB ] [ VIRT MEM : 85.756096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213708.682700 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 23.722961 GB ] [ VIRT MEM : 34.191135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213713.056344 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -231.5337886859281 +* S^2 of state 1 0.2778593325018874E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 23.714996 GB ] [ VIRT MEM : 34.191135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214019.192396 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942936 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 24.565697 GB ] [ VIRT MEM : 35.198761 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214044.675275 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942936 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.5337886859281 + +.. >>>>> [ RES MEM : 30.831711 GB ] [ VIRT MEM : 41.405777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214068.129089 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942936 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 30.831711 GB ] [ VIRT MEM : 41.405777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 214069.076961 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942936 +* pt2_n_tasks_max 870 +* Number of tasks 42611877 +* Number of fragmented tasks 13168 +* Number of threads for PT2 128 +* Memory (Gb) 77.39379041165114 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -231.565612 0.684E-03 0.237214 0.635E-02 0.004495 0.866E-04 3675.2873 + 4 -231.566162 0.757E-03 0.241363 0.619E-02 0.004572 0.104E-03 4405.7490 + 5 -231.567334 0.138E-02 0.248385 0.889E-02 0.004769 0.223E-03 5020.6368 + 6 -231.567603 0.115E-02 0.251122 0.772E-02 0.004798 0.183E-03 5701.2488 + 7 -231.567691 0.964E-03 0.251750 0.650E-02 0.004812 0.154E-03 6052.0959 + 8 -231.567484 0.857E-03 0.249315 0.613E-02 0.004797 0.133E-03 6684.3485 + 9 -231.567094 0.853E-03 0.245720 0.654E-02 0.004752 0.126E-03 7269.2230 + 10 -231.566318 0.110E-02 0.239130 0.895E-02 0.004655 0.150E-03 7392.9910 + 11 -231.565980 0.105E-02 0.236793 0.842E-02 0.004605 0.145E-03 7474.9801 + 12 -231.565616 0.103E-02 0.233461 0.840E-02 0.004567 0.137E-03 7765.1319 + 13 -231.565866 0.977E-03 0.234934 0.786E-02 0.004611 0.133E-03 7858.3264 + 14 -231.566066 0.926E-03 0.236490 0.743E-02 0.004637 0.126E-03 8171.0776 + 15 -231.566067 0.860E-03 0.236648 0.690E-02 0.004637 0.117E-03 8437.8742 + 17 -231.566433 0.843E-03 0.240214 0.680E-02 0.004676 0.114E-03 8550.3459 + 18 -231.566233 0.819E-03 0.238561 0.662E-02 0.004651 0.111E-03 8714.4104 + 19 -231.566564 0.844E-03 0.241071 0.676E-02 0.004697 0.114E-03 9053.5756 + 20 -231.566780 0.830E-03 0.241905 0.646E-02 0.004742 0.118E-03 9397.5874 + 21 -231.566541 0.825E-03 0.240021 0.643E-02 0.004711 0.116E-03 9467.5794 + 22 -231.566599 0.788E-03 0.240502 0.615E-02 0.004719 0.111E-03 9574.1686 + 23 -231.566731 0.765E-03 0.241515 0.596E-02 0.004735 0.108E-03 9694.8980 + 24 -231.566693 0.733E-03 0.241004 0.573E-02 0.004733 0.103E-03 9851.6231 + 25 -231.566735 0.704E-03 0.241603 0.553E-02 0.004735 0.987E-04 9980.6227 + 26 -231.566751 0.676E-03 0.241934 0.532E-02 0.004735 0.948E-04 10040.8085 + 27 -231.566537 0.685E-03 0.239946 0.549E-02 0.004712 0.942E-04 10366.9759 + 28 -231.566379 0.679E-03 0.238546 0.548E-02 0.004692 0.927E-04 10659.1250 + 29 -231.566404 0.655E-03 0.238610 0.529E-02 0.004697 0.896E-04 10842.0793 + 30 -231.566320 0.639E-03 0.238039 0.514E-02 0.004684 0.875E-04 11139.1320 + 31 -231.566396 0.623E-03 0.238865 0.504E-02 0.004690 0.849E-04 11199.7095 + 32 -231.566459 0.606E-03 0.239036 0.488E-02 0.004703 0.833E-04 11375.4940 + 33 -231.566886 0.729E-03 0.242794 0.607E-02 0.004753 0.950E-04 11450.9865 + 34 -231.566801 0.712E-03 0.242038 0.594E-02 0.004743 0.927E-04 11680.3970 + 35 -231.566955 0.709E-03 0.243251 0.589E-02 0.004763 0.923E-04 11733.9372 + 36 -231.567143 0.715E-03 0.244502 0.586E-02 0.004792 0.942E-04 11826.2570 + 37 -231.567191 0.697E-03 0.244796 0.571E-02 0.004799 0.919E-04 11922.8879 + 38 -231.567095 0.685E-03 0.244247 0.558E-02 0.004784 0.909E-04 11989.0140 + 39 -231.566986 0.676E-03 0.243357 0.551E-02 0.004770 0.896E-04 12071.6185 + 40 -231.567079 0.665E-03 0.243940 0.540E-02 0.004785 0.886E-04 12176.3593 + 41 -231.566957 0.660E-03 0.243018 0.534E-02 0.004768 0.880E-04 12303.6919 + 42 -231.566930 0.645E-03 0.242761 0.522E-02 0.004765 0.860E-04 12443.8964 + 43 -231.566958 0.630E-03 0.243122 0.511E-02 0.004766 0.840E-04 12592.0300 + 44 -231.566999 0.617E-03 0.243344 0.500E-02 0.004773 0.823E-04 12615.4825 + 45 -231.567095 0.612E-03 0.244130 0.495E-02 0.004785 0.815E-04 12741.8521 + 46 -231.567197 0.607E-03 0.244979 0.492E-02 0.004798 0.805E-04 12856.3162 + 47 -231.567280 0.600E-03 0.245670 0.486E-02 0.004808 0.794E-04 12892.7752 + 48 -231.567326 0.589E-03 0.246030 0.478E-02 0.004814 0.780E-04 12983.5776 + 49 -231.567320 0.577E-03 0.245710 0.469E-02 0.004818 0.765E-04 13041.5005 + 50 -231.567360 0.566E-03 0.246113 0.461E-02 0.004822 0.751E-04 13142.0872 + 51 -231.567276 0.562E-03 0.245317 0.459E-02 0.004813 0.741E-04 13167.1746 + 52 -231.567410 0.567E-03 0.246639 0.469E-02 0.004826 0.740E-04 13226.0740 + 53 -231.567453 0.558E-03 0.246915 0.461E-02 0.004832 0.729E-04 13260.3898 + 54 -231.567424 0.548E-03 0.246556 0.453E-02 0.004831 0.715E-04 13350.2627 + 55 -231.567539 0.551E-03 0.247359 0.452E-02 0.004848 0.723E-04 13404.9379 + 56 -231.567560 0.541E-03 0.247438 0.444E-02 0.004851 0.711E-04 13428.2534 + 58 -231.567646 0.529E-03 0.248023 0.433E-02 0.004863 0.697E-04 13532.1300 + 59 -231.567593 0.523E-03 0.247631 0.427E-02 0.004856 0.690E-04 13598.4115 + 61 -231.567712 0.519E-03 0.248832 0.423E-02 0.004869 0.691E-04 13677.4679 + 62 -231.567762 0.513E-03 0.249301 0.418E-02 0.004874 0.682E-04 13715.4528 + 63 -231.567759 0.505E-03 0.249239 0.412E-02 0.004874 0.671E-04 13778.2401 + 65 -231.567757 0.493E-03 0.249399 0.403E-02 0.004872 0.654E-04 13856.7700 + 67 -231.567816 0.481E-03 0.249762 0.393E-02 0.004881 0.639E-04 13895.8755 + 68 -231.567722 0.483E-03 0.248933 0.396E-02 0.004870 0.639E-04 13957.8385 + 69 -231.567648 0.482E-03 0.248305 0.395E-02 0.004861 0.636E-04 13981.5814 + 70 -231.567618 0.476E-03 0.248024 0.390E-02 0.004858 0.628E-04 14034.5897 + 71 -231.567679 0.473E-03 0.248511 0.388E-02 0.004865 0.623E-04 14076.4338 + 72 -231.567678 0.466E-03 0.248575 0.382E-02 0.004864 0.615E-04 14130.3907 + 73 -231.567700 0.460E-03 0.248882 0.378E-02 0.004865 0.606E-04 14137.0024 + 74 -231.567632 0.459E-03 0.248337 0.377E-02 0.004856 0.604E-04 14244.1504 + 75 -231.567626 0.453E-03 0.248277 0.372E-02 0.004856 0.596E-04 14254.0826 + 76 -231.567683 0.451E-03 0.248803 0.371E-02 0.004862 0.591E-04 14316.1633 + 77 -231.567736 0.448E-03 0.249108 0.368E-02 0.004871 0.590E-04 14408.6056 + 78 -231.567699 0.444E-03 0.248757 0.365E-02 0.004867 0.584E-04 14433.8916 + 79 -231.567729 0.439E-03 0.248993 0.361E-02 0.004871 0.578E-04 14505.3700 + 80 -231.567766 0.435E-03 0.249324 0.358E-02 0.004875 0.572E-04 14572.0561 + 81 -231.567704 0.434E-03 0.248757 0.358E-02 0.004868 0.568E-04 14593.4604 + 82 -231.567720 0.429E-03 0.248957 0.354E-02 0.004869 0.562E-04 14616.4145 + 83 -231.567741 0.425E-03 0.249207 0.351E-02 0.004869 0.555E-04 14676.1048 + 84 -231.567686 0.423E-03 0.248747 0.350E-02 0.004863 0.552E-04 14686.4377 + 85 -231.567691 0.418E-03 0.248954 0.346E-02 0.004860 0.546E-04 14803.0766 + 86 -231.567740 0.416E-03 0.249310 0.344E-02 0.004868 0.544E-04 14851.3016 + 87 -231.567738 0.411E-03 0.249256 0.340E-02 0.004869 0.538E-04 14929.2277 + 89 -231.567744 0.405E-03 0.249351 0.337E-02 0.004868 0.527E-04 14987.7946 + 91 -231.567614 0.406E-03 0.248279 0.338E-02 0.004852 0.529E-04 15028.6878 + 92 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0.004970 0.112E-04 36516.8004 + 2078 -231.568595 0.864E-04 0.256870 0.717E-03 0.004970 0.112E-04 36537.8718 + 2088 -231.568584 0.861E-04 0.256779 0.715E-03 0.004969 0.112E-04 36549.1354 + 2106 -231.568586 0.858E-04 0.256774 0.712E-03 0.004969 0.112E-04 36601.8930 + 2112 -231.568584 0.856E-04 0.256760 0.711E-03 0.004969 0.111E-04 36614.6344 + 2125 -231.568552 0.849E-04 0.256501 0.704E-03 0.004965 0.110E-04 36658.6785 + 2134 -231.568541 0.847E-04 0.256422 0.703E-03 0.004963 0.110E-04 36662.6330 + 2155 -231.568542 0.843E-04 0.256434 0.700E-03 0.004963 0.110E-04 36694.9575 + 2167 -231.568533 0.841E-04 0.256353 0.698E-03 0.004962 0.109E-04 36705.5569 + 2178 -231.568536 0.839E-04 0.256377 0.696E-03 0.004962 0.109E-04 36719.7943 + 2219 -231.568517 0.831E-04 0.256250 0.689E-03 0.004960 0.108E-04 36764.0153 + 2229 -231.568512 0.829E-04 0.256198 0.687E-03 0.004959 0.108E-04 36777.7495 + 2247 -231.568519 0.825E-04 0.256254 0.684E-03 0.004960 0.107E-04 36808.4177 + 2262 -231.568509 0.822E-04 0.256161 0.682E-03 0.004959 0.107E-04 36834.9280 + 2263 -231.568509 0.822E-04 0.256159 0.681E-03 0.004959 0.107E-04 36842.6707 + 2287 -231.568503 0.817E-04 0.256107 0.677E-03 0.004958 0.106E-04 36855.5919 + 2292 -231.568505 0.816E-04 0.256118 0.677E-03 0.004958 0.106E-04 36878.6522 + 2293 -231.568506 0.816E-04 0.256124 0.676E-03 0.004959 0.106E-04 36886.6715 + 2335 -231.568500 0.810E-04 0.256078 0.672E-03 0.004958 0.105E-04 36892.1764 + 2340 -231.568502 0.808E-04 0.256095 0.671E-03 0.004958 0.105E-04 36944.0456 + 2376 -231.568508 0.806E-04 0.256116 0.668E-03 0.004959 0.105E-04 37005.9490 + 2393 -231.568508 0.793E-04 0.256110 0.659E-03 0.004959 0.103E-04 37017.8756 + 2395 -231.568509 0.793E-04 0.256123 0.658E-03 0.004959 0.103E-04 37024.2917 + 2424 -231.568513 0.787E-04 0.256152 0.654E-03 0.004960 0.102E-04 37037.9966 + 2428 -231.568514 0.787E-04 0.256161 0.654E-03 0.004960 0.102E-04 37050.6369 + 2474 -231.568514 0.778E-04 0.256173 0.647E-03 0.004960 0.101E-04 37060.1867 + 2475 -231.568519 0.779E-04 0.256210 0.647E-03 0.004961 0.101E-04 37105.9541 + 2478 -231.568518 0.779E-04 0.256200 0.647E-03 0.004961 0.101E-04 37112.7945 + 2515 -231.568513 0.774E-04 0.256172 0.643E-03 0.004960 0.100E-04 37159.5488 + 2529 -231.568516 0.771E-04 0.256206 0.641E-03 0.004960 0.100E-04 37178.5521 + 2535 -231.568512 0.770E-04 0.256173 0.640E-03 0.004959 0.999E-05 37189.0793 + 2541 -231.568509 0.770E-04 0.256147 0.639E-03 0.004959 0.999E-05 37202.0220 + 2551 -231.568512 0.767E-04 0.256167 0.637E-03 0.004960 0.996E-05 37208.1718 + 2560 -231.568512 0.765E-04 0.256160 0.635E-03 0.004960 0.993E-05 37221.2489 + 2562 -231.568510 0.764E-04 0.256148 0.635E-03 0.004960 0.992E-05 37233.5344 + 2605 -231.568517 0.758E-04 0.256210 0.629E-03 0.004960 0.984E-05 37277.1746 + 2610 -231.568514 0.757E-04 0.256190 0.628E-03 0.004960 0.982E-05 37282.1637 + 2646 -231.568530 0.750E-04 0.256316 0.623E-03 0.004962 0.974E-05 37334.4035 + 2660 -231.568530 0.748E-04 0.256312 0.621E-03 0.004962 0.972E-05 37348.7780 + 2669 -231.568528 0.746E-04 0.256297 0.619E-03 0.004962 0.969E-05 37359.8722 + 2679 -231.568535 0.745E-04 0.256361 0.619E-03 0.004962 0.968E-05 37367.1965 + 2684 -231.568535 0.745E-04 0.256358 0.618E-03 0.004962 0.967E-05 37387.8121 + 2693 -231.568541 0.740E-04 0.256432 0.615E-03 0.004963 0.960E-05 37403.4923 + 2738 -231.568542 0.736E-04 0.256448 0.611E-03 0.004963 0.953E-05 37440.7146 + 2743 -231.568543 0.735E-04 0.256439 0.610E-03 0.004963 0.952E-05 37470.9407 + 2783 -231.568545 0.729E-04 0.256469 0.606E-03 0.004963 0.946E-05 37501.9044 + 2794 -231.568546 0.727E-04 0.256470 0.605E-03 0.004963 0.943E-05 37522.0890 + 2800 -231.568545 0.727E-04 0.256467 0.604E-03 0.004963 0.942E-05 37530.4743 + 2810 -231.568544 0.725E-04 0.256456 0.603E-03 0.004963 0.939E-05 37539.2479 + 2828 -231.568546 0.723E-04 0.256486 0.601E-03 0.004963 0.936E-05 37583.4403 + 2868 -231.568537 0.718E-04 0.256430 0.597E-03 0.004962 0.931E-05 37606.9026 + 2891 -231.568526 0.715E-04 0.256346 0.594E-03 0.004960 0.927E-05 37657.1233 + 2916 -231.568517 0.713E-04 0.256284 0.593E-03 0.004959 0.923E-05 37686.3564 + 2932 -231.568509 0.711E-04 0.256237 0.592E-03 0.004958 0.922E-05 37701.1279 + 2945 -231.568511 0.709E-04 0.256247 0.590E-03 0.004958 0.919E-05 37712.2470 + 2970 -231.568514 0.706E-04 0.256277 0.587E-03 0.004958 0.914E-05 37746.6513 + 2971 -231.568514 0.705E-04 0.256274 0.587E-03 0.004958 0.914E-05 37752.7916 + 2979 -231.568510 0.705E-04 0.256237 0.586E-03 0.004958 0.913E-05 37768.6572 + 2998 -231.568514 0.703E-04 0.256267 0.585E-03 0.004959 0.911E-05 37772.7319 + 3038 -231.568514 0.697E-04 0.256256 0.580E-03 0.004959 0.903E-05 37774.8452 + 3040 -231.568512 0.697E-04 0.256241 0.579E-03 0.004958 0.903E-05 37842.7685 + 3065 -231.568493 0.683E-04 0.256108 0.569E-03 0.004956 0.885E-05 37881.2992 + 3066 -231.568492 0.683E-04 0.256093 0.569E-03 0.004955 0.885E-05 37971.8320 + 3117 -231.568482 0.678E-04 0.256025 0.564E-03 0.004954 0.879E-05 37972.8776 + 3201 -231.568489 0.670E-04 0.256086 0.557E-03 0.004955 0.867E-05 37983.0385 + 3208 -231.568488 0.669E-04 0.256077 0.557E-03 0.004955 0.866E-05 37985.0490 + 3213 -231.568487 0.668E-04 0.256065 0.556E-03 0.004955 0.865E-05 37986.6520 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.954285885875855E-003 + ------- + +.. >>>>> [ RES MEM : 27.926319 GB ] [ VIRT MEM : 40.423813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252229.719902 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942936 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 27.926331 GB ] [ VIRT MEM : 40.423813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252230.665955 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942936 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9591939191529206 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.53378869 +# PT2 -0.03469578 0.00006681 +# rPT2 -0.03452474 0.00006648 +# +# E+PT2 -231.56848447 0.00006681 +# E+rPT2 -231.56831342 0.00006648 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 2.778593325018874E-003 + E = -231.533788685928 + Variance = 0.256049043211777 +/- 5.556409504145357E-004 + PT norm = 7.038668827183059E-002 +/- 6.147270234872406E-005 + PT2 = -3.469578440714663E-002 +/- 6.680607962565051E-005 + rPT2 = -3.452473898010396E-002 +/- 6.647673487631368E-005 + E+PT2 = -231.568484470335 +/- 6.680607962565051E-005 + E+rPT2 = -231.568313424908 +/- 6.647673487631368E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818464995 + Ven = -945.364576450669 + Vee = 278.510298653840 + Vecp = 0.000000000000000E+000 + T = 231.440670645907 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0404 -231.58431917 + -0.0467 -231.58547803 + -0.0538 -231.58515153 + -0.0619 -231.58429802 + -0.0704 -231.58396407 + -0.0799 -231.58341592 + -0.0902 -231.58313782 + =========== =================== + +* Number of unique alpha determinants 3440276 +* Number of unique beta determinants 3438192 diff --git a/output/benzene_opt.fci2.out b/output/benzene_opt.fci2.out new file mode 100644 index 0000000..736ad06 --- /dev/null +++ b/output/benzene_opt.fci2.out @@ -0,0 +1,1513 @@ +Master : irene4059 +Slaves : irene4061,irene5254,irene5251,irene5177,irene5222,irene5181,irene5170,irene5182,irene5180 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 benzene_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 24/06/2021 22:33:13 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : benzene_opt + + +Task server running : tcp://10.131.0.60:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000240 s ] [ CPU TIME: 0.045229 s ] <<<<< .. + +* mo_num 114 + MO map initialized: 21487290 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.147111 s ] [ CPU TIME: 0.256480 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.280698 s ] [ CPU TIME: 17.221570 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.320111 s ] [ CPU TIME: 22.227863 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.335563 s ] [ CPU TIME: 24.190906 s ] <<<<< .. + + AO map initialized : 26357430 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.339552 s ] [ CPU TIME: 24.692423 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.340260 s ] [ CPU TIME: 24.780683 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.348579 s ] [ CPU TIME: 25.816833 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.349512 s ] [ CPU TIME: 25.934811 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.379952 s ] [ CPU TIME: 29.750538 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019573 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.422636 s ] [ CPU TIME: 35.113240 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019573 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.423786 s ] [ CPU TIME: 35.259857 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.426805 s ] [ CPU TIME: 35.634169 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022255 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.520377 s ] [ CPU TIME: 42.687490 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022484 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.522878 s ] [ CPU TIME: 43.010653 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022522 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.560933 s ] [ CPU TIME: 47.843935 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022530 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.606832 s ] [ CPU TIME: 53.673295 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022552 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.609751 s ] [ CPU TIME: 54.044970 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0805 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 162.047611236572 MB + Number of AO integrals : 13766439 + cpu time : 504.327554000000 s + wall time : 4.33343911170959 s ( x 116.380440799833 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.206051 GB ] [ VIRT MEM : 9.048428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.670364 s ] [ CPU TIME: 528.567683 s ] <<<<< .. + + Read mo_coef + Buffers : 51.06487 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.534008 GB ] [ VIRT MEM : 13.861408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.773292 s ] [ CPU TIME: 538.931147 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.534008 GB ] [ VIRT MEM : 13.861408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.779554 s ] [ CPU TIME: 539.732309 s ] <<<<< .. + + 7.500000 % in 4.43668985366821 s 409.829494476318 MB +Starting slaves + Molecular integrals provided: + Size of MO map 409.827186584473 MB + Number of MO integrals: 21481632 + cpu time : 587.720647000000 s + wall time : 5.89683079719543 s ( x 99.6672055232657 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.399837 GB ] [ VIRT MEM : 10.269928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.639534 s ] [ CPU TIME: 1125.583441 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.399837 GB ] [ VIRT MEM : 10.269928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.647111 s ] [ CPU TIME: 1126.546756 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.399837 GB ] [ VIRT MEM : 10.269928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.759425 s ] [ CPU TIME: 1140.810430 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.399837 GB ] [ VIRT MEM : 10.269928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.760169 s ] [ CPU TIME: 1140.905764 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 3.904579 GB ] [ VIRT MEM : 12.770912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 176.162822 s ] [ CPU TIME: 2736.431084 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.529495 GB ] [ VIRT MEM : 13.396896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225.207888 s ] [ CPU TIME: 3144.488232 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 4.529495 GB ] [ VIRT MEM : 13.396896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225.208539 s ] [ CPU TIME: 3144.488521 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.529495 GB ] [ VIRT MEM : 13.396896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225.211829 s ] [ CPU TIME: 3144.488766 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1989739 +* Number of unique beta determinants 1990127 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 12.377357 GB ] [ VIRT MEM : 24.283180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.417291 s ] [ CPU TIME: 5247.624330 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 12.377377 GB ] [ VIRT MEM : 24.283180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.417993 s ] [ CPU TIME: 5247.708682 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 12.377377 GB ] [ VIRT MEM : 24.283180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.419610 s ] [ CPU TIME: 5247.891643 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 12.389217 GB ] [ VIRT MEM : 24.338665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.643151 s ] [ CPU TIME: 5276.204294 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 12.389217 GB ] [ VIRT MEM : 24.338665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.647185 s ] [ CPU TIME: 5276.719299 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 12.390263 GB ] [ VIRT MEM : 24.338665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.796410 s ] [ CPU TIME: 5295.818943 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 11.992348 GB ] [ VIRT MEM : 21.489357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1639.741293 s ] [ CPU TIME: 7119.094249 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 11.992348 GB ] [ VIRT MEM : 21.489357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1639.741458 s ] [ CPU TIME: 7119.094388 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798184649945 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 11.992352 GB ] [ VIRT MEM : 21.489357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1639.742283 s ] [ CPU TIME: 7119.094880 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 14.336601 GB ] [ VIRT MEM : 23.835567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1641.632706 s ] [ CPU TIME: 7146.027984 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.337475 GB ] [ VIRT MEM : 23.835701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1641.872392 s ] [ CPU TIME: 7147.934575 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 15.549644 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1650.021800 s ] [ CPU TIME: 7244.961887 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.549644 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1650.031060 s ] [ CPU TIME: 7244.962178 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.549644 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1650.038757 s ] [ CPU TIME: 7244.962425 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.549644 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1650.047763 s ] [ CPU TIME: 7244.962666 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.549644 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1650.048909 s ] [ CPU TIME: 7244.962898 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 15.549644 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1650.063363 s ] [ CPU TIME: 7244.963347 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 15.549644 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1650.064257 s ] [ CPU TIME: 7244.963738 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 15.549644 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1650.065069 s ] [ CPU TIME: 7244.963995 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 15.572250 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1650.103961 s ] [ CPU TIME: 7249.861483 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 15.572250 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1650.234952 s ] [ CPU TIME: 7266.499761 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 15.572250 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1650.250046 s ] [ CPU TIME: 7268.417480 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.822235 GB ] [ VIRT MEM : 26.269623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1650.621062 s ] [ CPU TIME: 7271.296785 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 17.134407 GB ] [ VIRT MEM : 26.582615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1651.049841 s ] [ CPU TIME: 7326.118754 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 17.134407 GB ] [ VIRT MEM : 26.582615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1651.053816 s ] [ CPU TIME: 7326.627564 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 17.134407 GB ] [ VIRT MEM : 26.582615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1651.060018 s ] [ CPU TIME: 7327.415397 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.134407 GB ] [ VIRT MEM : 26.582615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1651.060289 s ] [ CPU TIME: 7327.449606 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 69.19618889689445 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.5337886859 0.002779 0.928E-10 + 1 -231.5337886862 0.002779 0.318E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 44.039700 GB ] [ VIRT MEM : 77.937511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3715.223492 s ] [ CPU TIME: 11555.050960 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.852142 GB ] [ VIRT MEM : 26.372551 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3716.654434 s ] [ CPU TIME: 11556.477459 s ] <<<<< .. + +* Energy of state 1 -231.5337886862095 +* S^2 of state 1 0.2778607794924079E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 15.280025 GB ] [ VIRT MEM : 24.809067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4033.187868 s ] [ CPU TIME: 13330.981879 s ] <<<<< .. + +* Number of generators 41942938 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 16.986916 GB ] [ VIRT MEM : 26.499504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4034.510790 s ] [ CPU TIME: 13332.301607 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 17.303333 GB ] [ VIRT MEM : 26.812496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4035.038764 s ] [ CPU TIME: 13399.734968 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 17.303333 GB ] [ VIRT MEM : 26.812496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4035.057283 s ] [ CPU TIME: 13402.032466 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.272724 GB ] [ VIRT MEM : 26.765503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4057.975824 s ] [ CPU TIME: 13717.772232 s ] <<<<< .. + +* Number of selectors 41942938 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 22.908226 GB ] [ VIRT MEM : 32.391994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4060.625659 s ] [ CPU TIME: 13746.126902 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.5337886862095 + +.. >>>>> [ RES MEM : 26.824558 GB ] [ VIRT MEM : 36.302979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4090.747546 s ] [ CPU TIME: 16778.093861 s ] <<<<< .. + +* Number of generators 41942938 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 26.824558 GB ] [ VIRT MEM : 36.302979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4091.610173 s ] [ CPU TIME: 16778.956209 s ] <<<<< .. + +* Number of selectors 41942938 +* pt2_n_tasks_max 870 +* Number of tasks 42611879 +* Number of fragmented tasks 13168 +* Number of threads for PT2 128 +* Memory (Gb) 77.39379048071801 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 108 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 66.892460 GB ] [ VIRT MEM : 86.864174 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4206.847692 s ] [ CPU TIME: 19485.660611 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 85.625450 GB ] [ VIRT MEM : 95.868397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4219.201816 s ] [ CPU TIME: 20585.549858 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 85.635632 GB ] [ VIRT MEM : 95.868397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4219.204287 s ] [ CPU TIME: 20585.655315 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 85.642696 GB ] [ VIRT MEM : 95.868397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4219.206123 s ] [ CPU TIME: 20585.733256 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 85.648674 GB ] [ VIRT MEM : 95.868397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4219.208048 s ] [ CPU TIME: 20585.814526 s ] <<<<< .. + + 3 -231.567592 0.202E-02 0.246787 0.141E-01 0.004871 0.332E-03 3890.9880 + 4 -231.567545 0.136E-02 0.247552 0.946E-02 0.004842 0.226E-03 4729.5903 + 5 -231.567833 0.107E-02 0.249633 0.752E-02 0.004887 0.177E-03 5374.1460 + 6 -231.569167 0.165E-02 0.259372 0.119E-01 0.005074 0.243E-03 6090.8339 + 7 -231.568284 0.166E-02 0.254117 0.114E-01 0.004934 0.250E-03 6467.9028 + 8 -231.568059 0.145E-02 0.252273 0.100E-01 0.004905 0.218E-03 7150.7908 + 9 -231.568529 0.136E-02 0.255032 0.922E-02 0.004980 0.206E-03 7792.0461 + 10 -231.568224 0.125E-02 0.253476 0.835E-02 0.004922 0.193E-03 7909.4568 + 11 -231.567728 0.124E-02 0.249811 0.842E-02 0.004854 0.188E-03 7997.1295 + 12 -231.567825 0.113E-02 0.250053 0.767E-02 0.004876 0.173E-03 8291.7965 + 13 -231.568157 0.109E-02 0.251883 0.728E-02 0.004935 0.170E-03 8423.9980 + 14 -231.567614 0.115E-02 0.247659 0.797E-02 0.004864 0.173E-03 8748.5281 + 15 -231.567566 0.107E-02 0.247277 0.741E-02 0.004856 0.161E-03 9027.9146 + 16 -231.567616 0.100E-02 0.247932 0.696E-02 0.004859 0.150E-03 9031.9900 + 17 -231.567416 0.962E-03 0.246337 0.673E-02 0.004832 0.144E-03 9154.5095 + 18 -231.567550 0.917E-03 0.247368 0.642E-02 0.004851 0.137E-03 9314.6681 + 19 -231.567526 0.866E-03 0.247302 0.606E-02 0.004846 0.129E-03 9719.1223 + 20 -231.567397 0.831E-03 0.245777 0.595E-02 0.004839 0.123E-03 10073.8953 + 21 -231.567177 0.821E-03 0.243795 0.600E-02 0.004817 0.119E-03 10156.2593 + 22 -231.567297 0.791E-03 0.244780 0.580E-02 0.004830 0.114E-03 10266.5380 + 23 -231.567347 0.757E-03 0.245300 0.557E-02 0.004834 0.109E-03 10380.4436 + 24 -231.567465 0.735E-03 0.246001 0.537E-02 0.004853 0.106E-03 10566.4010 + 25 -231.567233 0.742E-03 0.244553 0.536E-02 0.004816 0.108E-03 10697.5041 + 26 -231.567582 0.795E-03 0.247220 0.581E-02 0.004862 0.114E-03 10770.7094 + 27 -231.567609 0.765E-03 0.247476 0.559E-02 0.004866 0.110E-03 11118.0427 + 28 -231.567618 0.737E-03 0.247400 0.539E-02 0.004869 0.106E-03 11438.5310 + 29 -231.567551 0.714E-03 0.247023 0.521E-02 0.004858 0.103E-03 11657.6979 + 30 -231.567462 0.696E-03 0.246590 0.506E-02 0.004841 0.101E-03 11975.2168 + 31 -231.567580 0.684E-03 0.247673 0.502E-02 0.004854 0.980E-04 12048.6155 + 32 -231.567651 0.666E-03 0.248078 0.488E-02 0.004865 0.955E-04 12193.7343 + 33 -231.567840 0.673E-03 0.249577 0.497E-02 0.004889 0.955E-04 12273.1126 + 34 -231.567925 0.658E-03 0.250217 0.486E-02 0.004900 0.933E-04 12523.9475 + 35 -231.567834 0.645E-03 0.249555 0.477E-02 0.004887 0.915E-04 12667.5881 + 36 -231.567923 0.634E-03 0.250288 0.469E-02 0.004898 0.897E-04 12704.2311 + 37 -231.567780 0.633E-03 0.249037 0.474E-02 0.004881 0.888E-04 12806.0913 + 38 -231.567616 0.638E-03 0.247857 0.476E-02 0.004858 0.898E-04 12870.0437 + 39 -231.567548 0.625E-03 0.247187 0.468E-02 0.004851 0.877E-04 12953.4538 + 40 -231.567545 0.609E-03 0.247310 0.456E-02 0.004850 0.855E-04 13067.7414 + 41 -231.567602 0.597E-03 0.247731 0.447E-02 0.004858 0.837E-04 13207.6462 + 42 -231.567615 0.583E-03 0.247882 0.437E-02 0.004859 0.816E-04 13370.8123 + 43 -231.567553 0.572E-03 0.247431 0.429E-02 0.004851 0.801E-04 13508.9213 + 44 -231.567660 0.569E-03 0.248285 0.428E-02 0.004865 0.795E-04 13583.5103 + 45 -231.567732 0.561E-03 0.248710 0.420E-02 0.004876 0.786E-04 13755.3273 + 46 -231.567682 0.552E-03 0.248461 0.412E-02 0.004868 0.776E-04 13799.2993 + 47 -231.567735 0.542E-03 0.248758 0.404E-02 0.004876 0.764E-04 13909.4625 + 48 -231.567731 0.531E-03 0.248552 0.396E-02 0.004878 0.748E-04 13933.6606 + 49 -231.567766 0.522E-03 0.248734 0.389E-02 0.004884 0.736E-04 13981.6415 + 50 -231.567787 0.512E-03 0.248951 0.381E-02 0.004887 0.722E-04 14110.1287 + 51 -231.567852 0.506E-03 0.249465 0.377E-02 0.004894 0.711E-04 14162.8787 + 52 -231.567781 0.501E-03 0.249007 0.373E-02 0.004882 0.706E-04 14255.7070 + 53 -231.567704 0.498E-03 0.248158 0.376E-02 0.004876 0.695E-04 14287.0678 + 54 -231.567715 0.488E-03 0.248245 0.369E-02 0.004877 0.682E-04 14392.9671 + 55 -231.567711 0.479E-03 0.248183 0.362E-02 0.004877 0.670E-04 14458.7464 + 56 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0.255492 0.575E-03 0.004947 0.903E-05 40938.1690 + 3049 -231.568425 0.691E-04 0.255520 0.573E-03 0.004948 0.899E-05 40981.4834 + 3050 -231.568428 0.692E-04 0.255548 0.573E-03 0.004948 0.900E-05 41072.4589 + 3108 -231.568415 0.676E-04 0.255465 0.561E-03 0.004946 0.879E-05 41073.6236 + 3155 -231.568429 0.670E-04 0.255561 0.556E-03 0.004948 0.871E-05 41079.4211 + 3156 -231.568430 0.670E-04 0.255569 0.556E-03 0.004948 0.871E-05 41081.7685 + 3161 -231.568429 0.670E-04 0.255566 0.556E-03 0.004948 0.870E-05 41084.1483 + 3170 -231.568423 0.670E-04 0.255514 0.556E-03 0.004947 0.871E-05 41085.1929 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.947272302465128E-003 + ------- + +.. >>>>> [ RES MEM : 27.060799 GB ] [ VIRT MEM : 38.406506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45351.755187 s ] [ CPU TIME: 5241478.467861 s ] <<<<< .. + +* Number of generators 41942938 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 27.060810 GB ] [ VIRT MEM : 38.406506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45352.651431 s ] [ CPU TIME: 5241479.363816 s ] <<<<< .. + +* Number of selectors 41942938 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9592635271759894 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.53378869 +# PT2 -0.03463384 0.00006697 +# rPT2 -0.03446334 0.00006664 +# +# E+PT2 -231.56842253 0.00006697 +# E+rPT2 -231.56825203 0.00006664 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 2.778607794924079E-003 + E = -231.533788686210 + Variance = 0.255510465546630 +/- 5.557684501940768E-004 + PT norm = 7.033684882382156E-002 +/- 6.187841917642559E-005 + PT2 = -3.463384440841503E-002 +/- 6.697165941311109E-005 + rPT2 = -3.446334485695392E-002 +/- 6.664196347303904E-005 + E+PT2 = -231.568422530618 +/- 6.697165941311109E-005 + E+rPT2 = -231.568252031066 +/- 6.664196347303904E-005 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 28.623379 GB ] [ VIRT MEM : 38.406506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45376.267394 s ] [ CPU TIME: 5244161.109406 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 = 203.879818464995 + Ven = -945.364583253308 + Vee = 278.510301809869 + Vecp = 0.000000000000000E+000 + T = 231.440674292234 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 28.623581 GB ] [ VIRT MEM : 38.406506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45502.180068 s ] [ CPU TIME: 5260276.379493 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 28.623589 GB ] [ VIRT MEM : 38.406506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45502.198409 s ] [ CPU TIME: 5260278.706614 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 28.623589 GB ] [ VIRT MEM : 38.406506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45502.206167 s ] [ CPU TIME: 5260279.685166 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 28.623592 GB ] [ VIRT MEM : 38.406506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45502.571847 s ] [ CPU TIME: 5260326.103429 s ] <<<<< .. + +* Number of unique alpha determinants 3441296 +* Number of unique beta determinants 3438656 +* Saved determinants 83886080 + +.. >>>>> [ RES MEM : 41.664482 GB ] [ VIRT MEM : 51.723141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50252.350205 s ] [ CPU TIME: 5277857.558135 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 135.5632792450488 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.5337886862 0.002779 0.115E-02 + 1 -231.5411564317 0.002332 0.894E-04 + 2 -231.5413096948 0.002351 0.828E-05 + 3 -231.5413322182 0.002371 0.121E-05 + 4 -231.5413374556 0.002372 0.321E-06 + 5 -231.5413387305 0.002370 0.742E-07 + 6 -231.5413390220 0.002368 0.196E-07 + 7 -231.5413391019 0.002369 0.561E-08 diff --git a/output/benzene_opt.fci3.out b/output/benzene_opt.fci3.out new file mode 100644 index 0000000..03086a0 --- /dev/null +++ b/output/benzene_opt.fci3.out @@ -0,0 +1,700 @@ +Master : irene5547 +Slaves : irene6105,irene6107,irene6116,irene6077,irene6108,irene6091,irene6100,irene5551,irene6106 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 benzene_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 26/06/2021 19:03:54 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : benzene_opt + + +Task server running : tcp://10.131.10.146:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000290 s ] [ CPU TIME: 0.045511 s ] <<<<< .. + +* mo_num 114 + MO map initialized: 21487290 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018852 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.154714 s ] [ CPU TIME: 9.905673 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019093 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.174327 s ] [ CPU TIME: 12.398749 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019093 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.192613 s ] [ CPU TIME: 14.721100 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019093 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.294711 s ] [ CPU TIME: 27.687444 s ] <<<<< .. + + AO map initialized : 26357430 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.299626 s ] [ CPU TIME: 28.303816 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.300531 s ] [ CPU TIME: 28.418725 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.304966 s ] [ CPU TIME: 28.954462 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.305812 s ] [ CPU TIME: 29.060545 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.311019 s ] [ CPU TIME: 29.660908 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019608 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.319043 s ] [ CPU TIME: 30.618782 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019608 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.325779 s ] [ CPU TIME: 31.473358 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.416812 s ] [ CPU TIME: 43.025514 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022289 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.503701 s ] [ CPU TIME: 49.619468 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022507 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.509729 s ] [ CPU TIME: 50.392729 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022583 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.542874 s ] [ CPU TIME: 54.604128 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022594 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.575966 s ] [ CPU TIME: 58.807619 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022617 GB ] [ VIRT MEM : 8.817421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.670106 s ] [ CPU TIME: 70.763881 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0805 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 162.047611236572 MB + Number of AO integrals : 13766439 + cpu time : 508.906563000000 s + wall time : 4.30755805969238 s ( x 118.142705437229 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.205109 GB ] [ VIRT MEM : 9.047497 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.603993 s ] [ CPU TIME: 536.646781 s ] <<<<< .. + + Read mo_coef + Buffers : 51.06487 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.536663 GB ] [ VIRT MEM : 13.860477 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.706316 s ] [ CPU TIME: 547.073499 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.536663 GB ] [ VIRT MEM : 13.860477 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.707217 s ] [ CPU TIME: 547.192230 s ] <<<<< .. + + 10.00000 % in 4.34309101104736 s 409.820396423340 MB + Molecular integrals provided: + Size of MO map 409.815208435059 MB + Number of MO integrals: 21481398 + cpu time : 576.088666000000 s + wall time : 5.81847596168518 s ( x 99.0102339158156 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.462087 s ] [ CPU TIME: 1117.913890 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.463647 s ] [ CPU TIME: 1118.116612 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. +Starting slaves + +.. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.507304 s ] [ CPU TIME: 1123.661516 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.444183 GB ] [ VIRT MEM : 10.312042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.508290 s ] [ CPU TIME: 1123.786392 s ] <<<<< .. + +* Dimension of the psi arrays 83886080 + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 6.451347 GB ] [ VIRT MEM : 15.313026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 366.645327 s ] [ CPU TIME: 4303.362615 s ] <<<<< .. + + Read psi_coef 83886080 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 7.701569 GB ] [ VIRT MEM : 16.564011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.063690 s ] [ CPU TIME: 5121.514876 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 7.701603 GB ] [ VIRT MEM : 16.564011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.064458 s ] [ CPU TIME: 5121.515199 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.701603 GB ] [ VIRT MEM : 16.564011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.065221 s ] [ CPU TIME: 5121.515460 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 3441296 +* Number of unique beta determinants 3438656 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 21.625099 GB ] [ VIRT MEM : 36.075424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 548.054879 s ] [ CPU TIME: 9544.352909 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 21.625099 GB ] [ VIRT MEM : 36.075424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 548.056140 s ] [ CPU TIME: 9544.422479 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 21.625099 GB ] [ VIRT MEM : 36.075424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 548.066094 s ] [ CPU TIME: 9544.930637 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 21.637417 GB ] [ VIRT MEM : 36.130909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 548.318714 s ] [ CPU TIME: 9576.931724 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 21.637417 GB ] [ VIRT MEM : 36.130909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 548.326942 s ] [ CPU TIME: 9577.982646 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 21.638897 GB ] [ VIRT MEM : 36.130909 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 548.477523 s ] [ CPU TIME: 9597.257784 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 21.076977 GB ] [ VIRT MEM : 30.648983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5192.611402 s ] [ CPU TIME: 15673.517926 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.076977 GB ] [ VIRT MEM : 30.648983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5192.611575 s ] [ CPU TIME: 15673.518072 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798184649945 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 21.076977 GB ] [ VIRT MEM : 30.648983 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5192.631970 s ] [ CPU TIME: 15673.518465 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 25.764950 GB ] [ VIRT MEM : 35.338943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5197.186950 s ] [ CPU TIME: 15702.268222 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.766499 GB ] [ VIRT MEM : 35.339077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5197.711367 s ] [ CPU TIME: 15719.068084 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 28.215282 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5214.336085 s ] [ CPU TIME: 15865.781083 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 28.215282 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5214.353098 s ] [ CPU TIME: 15865.781437 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5214.373877 s ] [ CPU TIME: 15865.781946 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5214.383008 s ] [ CPU TIME: 15865.782271 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5214.396470 s ] [ CPU TIME: 15865.782685 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5214.406220 s ] [ CPU TIME: 15865.783044 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5214.440947 s ] [ CPU TIME: 15865.783402 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 28.215286 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5214.445994 s ] [ CPU TIME: 15865.783722 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 28.230343 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5214.493167 s ] [ CPU TIME: 15871.742292 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 28.230343 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5214.519306 s ] [ CPU TIME: 15875.064346 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 28.230343 GB ] [ VIRT MEM : 37.729324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5214.632265 s ] [ CPU TIME: 15889.410846 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 30.730400 GB ] [ VIRT MEM : 40.229816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5215.431149 s ] [ CPU TIME: 15892.133330 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5216.353460 s ] [ CPU TIME: 16010.035153 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5216.389335 s ] [ CPU TIME: 16014.594863 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5216.413216 s ] [ CPU TIME: 16017.627335 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 31.350277 GB ] [ VIRT MEM : 40.855309 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5216.413442 s ] [ CPU TIME: 16017.660447 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 135.5632792450488 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.5337886862 0.002779 0.115E-02 + 1 -231.5411911611 0.002356 0.411E-04 + 2 -231.5413142923 0.002361 0.521E-05 + 3 -231.5413325356 0.002372 0.117E-05 + 4 -231.5413376945 0.002374 0.271E-06 + 5 -231.5413388094 0.002371 0.577E-07 + 6 -231.5413390489 0.002370 0.150E-07 + 7 -231.5413391101 0.002369 0.407E-08 + 8 -231.5413391261 0.002369 0.111E-08 + 9 -231.5413391304 0.002369 0.287E-09 + 10 -231.5413391315 0.002369 0.729E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 118.960220 GB ] [ VIRT MEM : 146.039658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48249.975516 s ] [ CPU TIME: 84442.537152 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.835297 GB ] [ VIRT MEM : 42.912197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48257.936680 s ] [ CPU TIME: 84450.455415 s ] <<<<< .. + +* Energy of state 1 -231.5413391315246 +* S^2 of state 1 0.2368812230722867E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 27.657413 GB ] [ VIRT MEM : 39.669209 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48864.686231 s ] [ CPU TIME: 88923.093066 s ] <<<<< .. + +* Number of generators 83885823 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 31.094978 GB ] [ VIRT MEM : 43.108185 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48867.852663 s ] [ CPU TIME: 88926.177218 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 31.723976 GB ] [ VIRT MEM : 43.733677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48868.771850 s ] [ CPU TIME: 89043.480881 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 31.723976 GB ] [ VIRT MEM : 43.733677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48868.815400 s ] [ CPU TIME: 89047.060788 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 31.726467 GB ] [ VIRT MEM : 43.743240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48921.317471 s ] [ CPU TIME: 89680.494599 s ] <<<<< .. + +* Number of selectors 83885823 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 42.992359 GB ] [ VIRT MEM : 54.994732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48927.279039 s ] [ CPU TIME: 89714.094167 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.5413391315246 + +.. >>>>> [ RES MEM : 50.808781 GB ] [ VIRT MEM : 62.811966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49002.743102 s ] [ CPU TIME: 96856.288038 s ] <<<<< .. + +* Number of generators 83885823 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 50.808781 GB ] [ VIRT MEM : 62.811966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49004.561746 s ] [ CPU TIME: 96858.106345 s ] <<<<< .. + +* Number of selectors 83885823 +* pt2_n_tasks_max 870 +* Number of tasks 84595515 +* Number of fragmented tasks 14293 +* Number of threads for PT2 128 +* Memory (Gb) 81.96722262803465 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 108 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 94.920303 GB ] [ VIRT MEM : 127.435661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49250.155516 s ] [ CPU TIME: 102589.094996 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 127.918034 GB ] [ VIRT MEM : 140.954643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49274.055078 s ] [ CPU TIME: 104562.573528 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 127.921581 GB ] [ VIRT MEM : 140.970268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49274.058980 s ] [ CPU TIME: 104562.620884 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 127.923180 GB ] [ VIRT MEM : 140.970268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49274.061354 s ] [ CPU TIME: 104562.649693 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 127.926483 GB ] [ VIRT MEM : 140.970268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49274.066272 s ] [ CPU TIME: 104562.709008 s ] <<<<< .. + + 3 -231.572584 0.416E-02 0.241549 0.370E-01 0.004268 0.482E-03 7806.6373 + 4 -231.570616 0.352E-02 0.225706 0.302E-01 0.004012 0.427E-03 9364.1963 + 5 -231.569717 0.283E-02 0.216779 0.248E-01 0.003928 0.335E-03 10803.1337 + 6 -231.570134 0.232E-02 0.220919 0.204E-01 0.003971 0.273E-03 12250.7600 + 7 -231.570573 0.200E-02 0.223052 0.173E-01 0.004046 0.242E-03 12945.2097 + 8 -231.570167 0.177E-02 0.220352 0.151E-01 0.003988 0.217E-03 14314.1941 + 9 -231.570134 0.155E-02 0.219979 0.133E-01 0.003985 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0.323E-02 0.004100 0.500E-04 34661.6318 + 110 -231.570882 0.385E-03 0.224803 0.320E-02 0.004099 0.495E-04 34774.8655 + 111 -231.570996 0.398E-03 0.225863 0.334E-02 0.004111 0.506E-04 34930.1065 + 112 -231.570977 0.395E-03 0.225739 0.332E-02 0.004109 0.502E-04 34963.8286 + 113 -231.571005 0.392E-03 0.225972 0.330E-02 0.004112 0.499E-04 35117.6956 + 114 -231.571022 0.389E-03 0.226070 0.327E-02 0.004115 0.495E-04 35227.4297 + 115 -231.571004 0.386E-03 0.225928 0.324E-02 0.004112 0.492E-04 35379.6910 + 117 -231.571045 0.385E-03 0.226303 0.322E-02 0.004117 0.490E-04 35405.8555 + 118 -231.571023 0.382E-03 0.226098 0.320E-02 0.004115 0.486E-04 35462.1657 + 119 -231.571018 0.379E-03 0.225987 0.318E-02 0.004115 0.482E-04 35636.4316 + 120 -231.571048 0.377E-03 0.226282 0.316E-02 0.004118 0.479E-04 35639.2342 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.121995968899336E-003 + ------- + +.. >>>>> [ RES MEM : 50.223652 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85025.871524 s ] [ CPU TIME: 4621100.172595 s ] <<<<< .. + +* Number of generators 83885823 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 50.223663 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85028.021366 s ] [ CPU TIME: 4621102.321582 s ] <<<<< .. + +* Number of selectors 83885823 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9651097725094251 + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.54133913 +# PT2 -0.02973359 0.00037454 +# rPT2 -0.02961154 0.00037300 +# +# E+PT2 -231.57107273 0.00037454 +# E+rPT2 -231.57095067 0.00037300 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 2.368812230722867E-003 + E = -231.541339131525 + Variance = 0.226451029353541 +/- 3.141243905427350E-003 + PT norm = 6.420277228359642E-002 +/- 3.715095420224512E-004 + PT2 = -2.973359451878635E-002 +/- 3.745390647535193E-004 + rPT2 = -2.961153588722628E-002 +/- 3.730015538521476E-004 + E+PT2 = -231.571072726043 +/- 3.745390647535193E-004 + E+rPT2 = -231.570950667412 +/- 3.730015538521476E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 53.352520 GB ] [ VIRT MEM : 65.326107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85066.207370 s ] [ CPU TIME: 4625134.456756 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 = 203.879818464995 + Ven = -945.360915248317 + Vee = 278.487308145341 + Vecp = 0.000000000000000E+000 + T = 231.452449506457 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 53.348835 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85526.313962 s ] [ CPU TIME: 4684027.349435 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 53.348854 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85526.352547 s ] [ CPU TIME: 4684032.246319 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 53.348854 GB ] [ VIRT MEM : 65.322372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85526.407890 s ] [ CPU TIME: 4684039.267468 s ] <<<<< .. + +Wall time: 23:45:36 + diff --git a/output/benzene_opt.fci4.out b/output/benzene_opt.fci4.out new file mode 100644 index 0000000..27096c1 --- /dev/null +++ b/output/benzene_opt.fci4.out @@ -0,0 +1,1083 @@ +Master : irene5308 +Slaves : irene5338,irene5312,irene5332,irene5341,irene5314,irene5336,irene5316,irene5345,irene5309,irene5337,irene5343,irene5344,irene5330,irene5318,irene5342,irene5317,irene5339,irene5335,irene5313 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 benzene_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 30/06/2021 10:12:32 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : benzene_opt + + +Task server running : tcp://10.131.9.49:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.042950 s ] <<<<< .. + +* mo_num 114 + MO map initialized: 21487290 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018848 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051981 s ] [ CPU TIME: 0.586765 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056518 s ] [ CPU TIME: 1.153136 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071387 s ] [ CPU TIME: 3.038902 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.116868 s ] [ CPU TIME: 8.818143 s ] <<<<< .. + + AO map initialized : 26357430 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.233177 s ] [ CPU TIME: 23.582236 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.236370 s ] [ CPU TIME: 23.986744 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.264150 s ] [ CPU TIME: 27.491292 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.267948 s ] [ CPU TIME: 27.974276 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.280725 s ] [ CPU TIME: 29.541892 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.288531 s ] [ CPU TIME: 30.465725 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.289795 s ] [ CPU TIME: 30.626447 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.337176 s ] [ CPU TIME: 36.634978 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022274 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.431551 s ] [ CPU TIME: 44.472694 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022472 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.434159 s ] [ CPU TIME: 44.808747 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022541 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.442366 s ] [ CPU TIME: 45.849222 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022549 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.488025 s ] [ CPU TIME: 51.650707 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022572 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.515903 s ] [ CPU TIME: 55.191954 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0805 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 162.047611236572 MB + Number of AO integrals : 13766439 + cpu time : 527.164614000000 s + wall time : 4.47887182235718 s ( x 117.700312692262 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.204853 GB ] [ VIRT MEM : 9.048458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.602882 s ] [ CPU TIME: 536.031922 s ] <<<<< .. + + Read mo_coef + Buffers : 51.06487 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.539642 GB ] [ VIRT MEM : 13.861439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.707918 s ] [ CPU TIME: 546.235513 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.539642 GB ] [ VIRT MEM : 13.861439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.708848 s ] [ CPU TIME: 546.357453 s ] <<<<< .. + + 5.833333 % in 4.98568105697632 s 409.834186553955 MB +Starting slaves + Molecular integrals provided: + Size of MO map 409.834186553955 MB + Number of MO integrals: 21482882 + cpu time : 606.635665000000 s + wall time : 6.07728481292725 s ( x 99.8201801748044 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.440758 GB ] [ VIRT MEM : 10.298244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.689317 s ] [ CPU TIME: 1144.673309 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.440758 GB ] [ VIRT MEM : 10.298244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.691024 s ] [ CPU TIME: 1144.891471 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.440807 GB ] [ VIRT MEM : 10.298244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.739969 s ] [ CPU TIME: 1151.108809 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.440807 GB ] [ VIRT MEM : 10.298244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.741124 s ] [ CPU TIME: 1151.255826 s ] <<<<< .. + +* Dimension of the psi arrays 83886080 + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 6.446453 GB ] [ VIRT MEM : 15.299229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 368.479610 s ] [ CPU TIME: 4222.810991 s ] <<<<< .. + + Read psi_coef 83886080 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 7.696537 GB ] [ VIRT MEM : 16.550213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 459.927449 s ] [ CPU TIME: 5056.855502 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 7.696537 GB ] [ VIRT MEM : 16.550213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 459.928521 s ] [ CPU TIME: 5056.855780 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.696537 GB ] [ VIRT MEM : 16.550213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 459.929290 s ] [ CPU TIME: 5056.856017 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 3441296 +* Number of unique beta determinants 3438656 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 21.570164 GB ] [ VIRT MEM : 36.013802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.056541 s ] [ CPU TIME: 9552.443380 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 21.570164 GB ] [ VIRT MEM : 36.013802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.057902 s ] [ CPU TIME: 9552.601240 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 21.570164 GB ] [ VIRT MEM : 36.013802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.060423 s ] [ CPU TIME: 9552.885777 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 21.580143 GB ] [ VIRT MEM : 36.069286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.298621 s ] [ CPU TIME: 9583.016489 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 21.580143 GB ] [ VIRT MEM : 36.069286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.299686 s ] [ CPU TIME: 9583.153089 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 21.582253 GB ] [ VIRT MEM : 36.069286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.448412 s ] [ CPU TIME: 9602.188205 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 21.031826 GB ] [ VIRT MEM : 30.597820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2817.495843 s ] [ CPU TIME: 12782.470533 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.031826 GB ] [ VIRT MEM : 30.597820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2817.496003 s ] [ CPU TIME: 12782.470658 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798184649945 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 21.031826 GB ] [ VIRT MEM : 30.597820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2817.496800 s ] [ CPU TIME: 12782.470963 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 25.722244 GB ] [ VIRT MEM : 35.287781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2821.286312 s ] [ CPU TIME: 12811.367453 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.725243 GB ] [ VIRT MEM : 35.287781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2821.577389 s ] [ CPU TIME: 12834.697314 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2837.999622 s ] [ CPU TIME: 12983.485044 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2838.004205 s ] [ CPU TIME: 12983.485398 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2838.019202 s ] [ CPU TIME: 12983.485702 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2838.028364 s ] [ CPU TIME: 12983.485981 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2838.038889 s ] [ CPU TIME: 12983.486260 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2838.057955 s ] [ CPU TIME: 12983.486598 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2838.065220 s ] [ CPU TIME: 12983.486853 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 28.168079 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2838.069699 s ] [ CPU TIME: 12983.487134 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 28.186699 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2838.091952 s ] [ CPU TIME: 12986.277928 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 28.186699 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2838.104056 s ] [ CPU TIME: 12987.817272 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 28.186699 GB ] [ VIRT MEM : 37.679218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2838.113467 s ] [ CPU TIME: 12989.011146 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 30.686699 GB ] [ VIRT MEM : 40.179710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2838.819949 s ] [ CPU TIME: 13010.156562 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 31.309433 GB ] [ VIRT MEM : 40.805202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2839.704931 s ] [ CPU TIME: 13123.371950 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 31.309433 GB ] [ VIRT MEM : 40.805202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2839.719936 s ] [ CPU TIME: 13125.282385 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 31.309433 GB ] [ VIRT MEM : 40.805202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2839.745398 s ] [ CPU TIME: 13128.515088 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 31.309433 GB ] [ VIRT MEM : 40.805202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2839.745679 s ] [ CPU TIME: 13128.552779 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 135.5632792450488 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.5413391315 0.002369 0.728E-10 + 1 -231.5413391318 0.002369 0.270E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 85.107887 GB ] [ VIRT MEM : 143.460911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7028.363021 s ] [ CPU TIME: 21163.516572 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.732983 GB ] [ VIRT MEM : 40.333450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7031.031957 s ] [ CPU TIME: 21166.181243 s ] <<<<< .. + +* Energy of state 1 -231.5413391317574 +* S^2 of state 1 0.2368804435497739E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 27.552868 GB ] [ VIRT MEM : 37.089767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7650.301759 s ] [ CPU TIME: 25066.816610 s ] <<<<< .. + +* Number of generators 83885823 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 30.990433 GB ] [ VIRT MEM : 40.528744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7653.301111 s ] [ CPU TIME: 25081.016824 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 31.621891 GB ] [ VIRT MEM : 41.154236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7654.390494 s ] [ CPU TIME: 25205.895001 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 31.621891 GB ] [ VIRT MEM : 41.154236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7654.425974 s ] [ CPU TIME: 25205.895520 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 31.629410 GB ] [ VIRT MEM : 41.166222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7705.311021 s ] [ CPU TIME: 25819.216350 s ] <<<<< .. + +* Number of selectors 83885823 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 42.894135 GB ] [ VIRT MEM : 52.417713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7711.247213 s ] [ CPU TIME: 25853.356520 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.5413391317574 + +.. >>>>> [ RES MEM : 50.710560 GB ] [ VIRT MEM : 60.234947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7764.136903 s ] [ CPU TIME: 30849.031697 s ] <<<<< .. + +* Number of generators 83885823 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 50.710560 GB ] [ VIRT MEM : 60.234947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7766.311019 s ] [ CPU TIME: 30851.205241 s ] <<<<< .. + +* Number of selectors 83885823 +* pt2_n_tasks_max 870 +* Number of tasks 88943019 +* Number of fragmented tasks 177189 +* Number of threads for PT2 128 +* Memory (Gb) 81.96722262803465 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 108 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 95.136703 GB ] [ VIRT MEM : 124.921143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7999.110844 s ] [ CPU TIME: 35445.311350 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 168.238243 GB ] [ VIRT MEM : 204.155823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8210.674687 s ] [ CPU TIME: 52780.449793 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 168.328316 GB ] [ VIRT MEM : 204.155823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8210.705720 s ] [ CPU TIME: 52784.393569 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 168.336758 GB ] [ VIRT MEM : 204.155823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8210.709370 s ] [ CPU TIME: 52784.859174 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 168.350311 GB ] [ VIRT MEM : 204.155823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8210.714856 s ] [ CPU TIME: 52785.557867 s ] <<<<< .. + + 3 -231.568479 0.261E-02 0.200710 0.212E-01 0.003853 0.345E-03 7447.4674 + 4 -231.569135 0.189E-02 0.205635 0.152E-01 0.003938 0.249E-03 8710.9117 + 5 -231.570918 0.238E-02 0.220694 0.198E-01 0.004158 0.301E-03 10146.0628 + 6 -231.571189 0.194E-02 0.224159 0.163E-01 0.004171 0.243E-03 11399.9407 + 7 -231.571152 0.163E-02 0.224437 0.137E-01 0.004158 0.203E-03 11980.7206 + 8 -231.570767 0.145E-02 0.222645 0.119E-01 0.004090 0.189E-03 13273.6430 + 9 -231.570020 0.149E-02 0.216206 0.124E-01 0.004003 0.189E-03 14204.8153 + 10 -231.569553 0.141E-02 0.212709 0.116E-01 0.003939 0.181E-03 14511.7875 + 11 -231.569637 0.128E-02 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+========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.103809088145558E-003 + ------- + +.. >>>>> [ RES MEM : 49.746395 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55448.350629 s ] [ CPU TIME: 5973674.625332 s ] <<<<< .. + +* Number of generators 83885823 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 49.746597 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55450.392965 s ] [ CPU TIME: 5973676.667244 s ] <<<<< .. + +* Number of selectors 83885823 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9652983239634095 + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.54133913 +# PT2 -0.02956660 0.00014617 +# rPT2 -0.02944576 0.00014557 +# +# E+PT2 -231.57090573 0.00014617 +# E+rPT2 -231.57078489 0.00014557 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 2.368804435497739E-003 + E = -231.541339131757 + Variance = 0.224663087447338 +/- 1.235608699853530E-003 + PT norm = 6.406097945040770E-002 +/- 1.450925776359056E-004 + PT2 = -2.956659821234688E-002 +/- 1.461667805814098E-004 + rPT2 = -2.944575844124834E-002 +/- 1.455693915892500E-004 + E+PT2 = -231.570905729970 +/- 1.461667805814098E-004 + E+rPT2 = -231.570784890199 +/- 1.455693915892500E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 52.871735 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55485.687558 s ] [ CPU TIME: 5977342.599316 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 = 203.879818464995 + Ven = -945.360928265483 + Vee = 278.487315003914 + Vecp = 0.000000000000000E+000 + T = 231.452455664816 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 52.871773 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55949.142990 s ] [ CPU TIME: 6036659.694313 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 52.871780 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55949.160664 s ] [ CPU TIME: 6036661.933121 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 52.871780 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55949.177017 s ] [ CPU TIME: 6036664.004526 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 52.871784 GB ] [ VIRT MEM : 62.343563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55949.226041 s ] [ CPU TIME: 6036670.208163 s ] <<<<< .. + +* Number of unique alpha determinants 6094368 +* Number of unique beta determinants 6103631 +* Saved determinants 167772160 + +.. >>>>> [ RES MEM : 79.432789 GB ] [ VIRT MEM : 88.944092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68975.520418 s ] [ CPU TIME: 6068595.625203 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 167772160 +* Number of threads for diagonalization 128 +* Memory(Gb) 167.0375965535641 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.5413391318 0.002369 0.891E-03 diff --git a/output/benzene_opt.fci5.out b/output/benzene_opt.fci5.out new file mode 100644 index 0000000..fd6aa23 --- /dev/null +++ b/output/benzene_opt.fci5.out @@ -0,0 +1,467 @@ +Date: 08/07/2021 21:14:31 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : benzene_opt + + +Task server running : tcp://10.131.16.53:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015125 GB ] [ VIRT MEM : 0.202312 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.001169 s ] [ CPU TIME: 0.046768 s ] <<<<< .. + +* mo_num 114 + MO map initialized: 21487290 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018726 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047017 s ] [ CPU TIME: 0.269930 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018913 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051538 s ] [ CPU TIME: 0.843436 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018913 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.062805 s ] [ CPU TIME: 2.274727 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018913 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.075873 s ] [ CPU TIME: 3.935227 s ] <<<<< .. + + AO map initialized : 26357430 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080083 s ] [ CPU TIME: 4.464858 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080763 s ] [ CPU TIME: 4.551128 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019310 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084065 s ] [ CPU TIME: 4.945916 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019310 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.084795 s ] [ CPU TIME: 5.039284 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019371 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088896 s ] [ CPU TIME: 5.519216 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093113 s ] [ CPU TIME: 5.994174 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094307 s ] [ CPU TIME: 6.145762 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019623 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097490 s ] [ CPU TIME: 6.541578 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022102 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.163255 s ] [ CPU TIME: 10.974214 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022312 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.165685 s ] [ CPU TIME: 11.287206 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022385 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.169757 s ] [ CPU TIME: 11.805159 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022392 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.173034 s ] [ CPU TIME: 12.221690 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022415 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176289 s ] [ CPU TIME: 12.635315 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0805 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 162.047611236572 MB + Number of AO integrals : 13766439 + cpu time : 480.594775000000 s + wall time : 4.10952305793762 s ( x 116.946606266565 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.202866 GB ] [ VIRT MEM : 9.047634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.187189 s ] [ CPU TIME: 484.579996 s ] <<<<< .. + + Read mo_coef + Buffers : 51.06487 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.541603 GB ] [ VIRT MEM : 13.860615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.286380 s ] [ CPU TIME: 494.671176 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.541603 GB ] [ VIRT MEM : 13.860615 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.287285 s ] [ CPU TIME: 494.789827 s ] <<<<< .. + + 7.500000 % in 4.65193796157837 s 409.829036712646 MB + Molecular integrals provided: + Size of MO map 409.828807830811 MB + Number of MO integrals: 21482192 + cpu time : 591.535342000000 s + wall time : 5.97829294204712 s ( x 98.9471990975142 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.166535 s ] [ CPU TIME: 1076.417037 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.167877 s ] [ CPU TIME: 1076.588186 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 167772160 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.192923 s ] [ CPU TIME: 1079.768991 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.193652 s ] [ CPU TIME: 1079.862162 s ] <<<<< .. + +* Dimension of the psi arrays 167772160 + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 11.448254 GB ] [ VIRT MEM : 20.283802 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 558.341779 s ] [ CPU TIME: 7890.675329 s ] <<<<< .. + + Read psi_coef 167772160 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 13.948566 GB ] [ VIRT MEM : 22.784786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 693.545585 s ] [ CPU TIME: 9703.286886 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 13.948566 GB ] [ VIRT MEM : 22.784786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 693.546449 s ] [ CPU TIME: 9703.287193 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.948566 GB ] [ VIRT MEM : 22.784786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 693.547052 s ] [ CPU TIME: 9703.287452 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 6094368 +* Number of unique beta determinants 6103631 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 40.522358 GB ] [ VIRT MEM : 59.954678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 903.426188 s ] [ CPU TIME: 19242.660943 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 40.522358 GB ] [ VIRT MEM : 59.954678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 903.427096 s ] [ CPU TIME: 19242.768710 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 40.522358 GB ] [ VIRT MEM : 59.954678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 903.441169 s ] [ CPU TIME: 19244.358664 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 40.533916 GB ] [ VIRT MEM : 60.010162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 903.693190 s ] [ CPU TIME: 19276.324176 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 40.533916 GB ] [ VIRT MEM : 60.010162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 903.694492 s ] [ CPU TIME: 19276.492256 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 40.535652 GB ] [ VIRT MEM : 60.010162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 903.845385 s ] [ CPU TIME: 19295.803679 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 39.313679 GB ] [ VIRT MEM : 48.893162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13298.896432 s ] [ CPU TIME: 35789.855754 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 39.313679 GB ] [ VIRT MEM : 48.893162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13298.896602 s ] [ CPU TIME: 35789.855894 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798184649945 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 39.313835 GB ] [ VIRT MEM : 48.893162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13298.901790 s ] [ CPU TIME: 35789.856283 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 48.688942 GB ] [ VIRT MEM : 58.270622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13308.192814 s ] [ CPU TIME: 35824.193720 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 48.689384 GB ] [ VIRT MEM : 58.270622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13308.333722 s ] [ CPU TIME: 35832.100129 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13343.355850 s ] [ CPU TIME: 36075.302425 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13343.363404 s ] [ CPU TIME: 36075.302776 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13343.379788 s ] [ CPU TIME: 36075.303248 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13343.399386 s ] [ CPU TIME: 36075.303685 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13343.412836 s ] [ CPU TIME: 36075.304036 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13343.428863 s ] [ CPU TIME: 36075.304369 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 53.581539 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13343.444509 s ] [ CPU TIME: 36075.304716 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 53.581539 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13343.451676 s ] [ CPU TIME: 36075.305037 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 53.599201 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13343.480293 s ] [ CPU TIME: 36078.899308 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 53.599201 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13343.493690 s ] [ CPU TIME: 36080.605654 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 53.599201 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13343.508342 s ] [ CPU TIME: 36082.467112 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 58.598274 GB ] [ VIRT MEM : 68.075550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13345.260250 s ] [ CPU TIME: 36103.576804 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13346.950727 s ] [ CPU TIME: 36318.673578 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13346.962512 s ] [ CPU TIME: 36320.173143 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13346.992279 s ] [ CPU TIME: 36323.954373 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13346.992529 s ] [ CPU TIME: 36323.987431 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 167772160 +* Number of threads for diagonalization 128 +* Memory(Gb) 179.5376057326794 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -231.5413391318 0.002369 0.891E-03 + 1 -231.5471240332 0.001901 0.324E-04 + 2 -231.5472320679 0.001904 0.459E-05 + 3 -231.5472479375 0.001911 0.117E-05 + 4 -231.5472528400 0.001910 0.247E-06 + 5 -231.5472538990 0.001908 0.554E-07 + 6 -231.5472541221 0.001908 0.133E-07 + 7 -231.5472541761 0.001909 0.322E-08 + 1 -231.5472541865 0.001909 0.121E-08 + 2 -231.5472541913 0.001909 0.405E-09 + 3 -231.5472541930 0.001909 0.128E-09 + 4 -231.5472541935 0.001909 0.390E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 177.465965 GB ] [ VIRT MEM : 188.685471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75768.904420 s ] [ CPU TIME: 133487.665647 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 58.716030 GB ] [ VIRT MEM : 69.933010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75779.172051 s ] [ CPU TIME: 133497.918592 s ] <<<<< .. + +* Energy of state 1 -231.5472541934886 +* S^2 of state 1 0.1908713753326427E-02 +* Saved determinants 167772160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 52.458538 GB ] [ VIRT MEM : 63.682026 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76774.200481 s ] [ CPU TIME: 141034.622372 s ] <<<<< .. + +* Number of generators 167771577 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 59.288158 GB ] [ VIRT MEM : 70.467190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76780.139580 s ] [ CPU TIME: 141051.078670 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 60.542976 GB ] [ VIRT MEM : 71.717682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76781.845339 s ] [ CPU TIME: 141266.647163 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 60.542976 GB ] [ VIRT MEM : 71.717682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76781.875961 s ] [ CPU TIME: 141267.235007 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 60.506439 GB ] [ VIRT MEM : 71.611771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76889.532583 s ] [ CPU TIME: 142127.025232 s ] <<<<< .. + +* Number of selectors 167771577 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 83.019936 GB ] [ VIRT MEM : 94.113262 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76901.754063 s ] [ CPU TIME: 142168.437537 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.5472541934886 + +.. >>>>> [ RES MEM : 98.648880 GB ] [ VIRT MEM : 109.742996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77077.914745 s ] [ CPU TIME: 159389.824270 s ] <<<<< .. + +* Number of generators 167771577 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 98.648880 GB ] [ VIRT MEM : 109.742996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77081.609868 s ] [ CPU TIME: 159393.517766 s ] <<<<< .. + +* Number of selectors 167771577 +* pt2_n_tasks_max 870 +* Number of tasks 173231391 +* Number of fragmented tasks 209000 +* Number of threads for PT2 128 +* Memory (Gb) 91.11408637013287 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 108 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 149.992599 GB ] [ VIRT MEM : 202.741692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77685.438178 s ] [ CPU TIME: 171178.458380 s ] <<<<< .. + +Program exited with code 255. +Wall time: 21:35:15 + diff --git a/output/benzene_opt.fci6.out b/output/benzene_opt.fci6.out new file mode 100644 index 0000000..3568dc8 --- /dev/null +++ b/output/benzene_opt.fci6.out @@ -0,0 +1,374 @@ +Master : irene4541 +Slaves : irene4545,irene4547,irene4560,irene4543,irene4553,irene4548,irene4546,irene4552,irene4561,irene4550,irene4557,irene4554,irene4551,irene4558,irene4544,irene4556,irene4559,irene4549,irene4555 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 benzene_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 11/07/2021 02:45:51 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : benzene_opt + + +Task server running : tcp://10.131.4.2:41279 +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015137 GB ] [ VIRT MEM : 0.202271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000309 s ] [ CPU TIME: 0.045450 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 167772160 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018501 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061279 s ] [ CPU TIME: 1.874683 s ] <<<<< .. + +* mo_num 114 +* N_int 2 +* Dimension of the psi arrays 167772160 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018501 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.075297 s ] [ CPU TIME: 3.658246 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018501 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076281 s ] [ CPU TIME: 3.783481 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018719 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.092607 s ] [ CPU TIME: 5.857832 s ] <<<<< .. + + Read mo_coef +Starting slaves + Read psi_det + Read psi_coef 167772160 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 12.521580 GB ] [ VIRT MEM : 21.147461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.954428 s ] [ CPU TIME: 9838.639674 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 12.521580 GB ] [ VIRT MEM : 21.147461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.955458 s ] [ CPU TIME: 9838.639969 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.521580 GB ] [ VIRT MEM : 21.147461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 742.956360 s ] [ CPU TIME: 9838.640210 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 6094368 +* Number of unique beta determinants 6103631 + MO map initialized: 21487290 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 37.529934 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.273563 s ] [ CPU TIME: 18865.044140 s ] <<<<< .. + +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 37.529934 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.274419 s ] [ CPU TIME: 18865.156204 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 37.531391 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.278762 s ] [ CPU TIME: 18865.707131 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 37.531391 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.280432 s ] [ CPU TIME: 18865.920393 s ] <<<<< .. + + AO map initialized : 26357430 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 37.531677 GB ] [ VIRT MEM : 56.172981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.285659 s ] [ CPU TIME: 18866.576961 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 37.531677 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.286431 s ] [ CPU TIME: 18866.675304 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 37.531727 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.291184 s ] [ CPU TIME: 18867.251845 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 37.531727 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.292027 s ] [ CPU TIME: 18867.359382 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 37.531734 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.296915 s ] [ CPU TIME: 18867.922161 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 37.531734 GB ] [ VIRT MEM : 56.172997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.301650 s ] [ CPU TIME: 18868.466385 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 37.531734 GB ] [ VIRT MEM : 56.173004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.302950 s ] [ CPU TIME: 18868.631717 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 37.531818 GB ] [ VIRT MEM : 56.173004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.307500 s ] [ CPU TIME: 18869.200227 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 37.538090 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.380374 s ] [ CPU TIME: 18874.305808 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 37.538502 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.383477 s ] [ CPU TIME: 18874.642825 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 37.538612 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.387624 s ] [ CPU TIME: 18875.171708 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 37.538616 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.391538 s ] [ CPU TIME: 18875.669630 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 37.538631 GB ] [ VIRT MEM : 56.352844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 946.395637 s ] [ CPU TIME: 18876.190986 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.392503 0.000000 +C 6.000000 -1.205943 0.696252 0.000000 +C 6.000000 -1.205943 -0.696252 0.000000 +C 6.000000 0.000000 -1.392503 0.000000 +C 6.000000 1.205943 -0.696252 0.000000 +C 6.000000 1.205943 0.696252 0.000000 +H 1.000000 -2.141717 1.236521 0.000000 +H 1.000000 -2.141717 -1.236521 0.000000 +H 1.000000 0.000000 -2.473042 0.000000 +H 1.000000 2.141717 -1.236521 0.000000 +H 1.000000 2.141717 1.236521 0.000000 +H 1.000000 0.000000 2.473042 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0805 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 162.047611236572 MB + Number of AO integrals : 13766439 + cpu time : 480.327171000001 s + wall time : 4.07671713829041 s ( x 117.822050121787 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 37.711666 GB ] [ VIRT MEM : 56.556171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 950.358673 s ] [ CPU TIME: 19346.292919 s ] <<<<< .. + + Buffers : 51.06487 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 38.834812 GB ] [ VIRT MEM : 61.392590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 950.449050 s ] [ CPU TIME: 19356.580391 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 38.857975 GB ] [ VIRT MEM : 61.392590 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 950.450217 s ] [ CPU TIME: 19356.733230 s ] <<<<< .. + + 10.83333 % in 5.37280297279358 s 409.822971343994 MB + Molecular integrals provided: + Size of MO map 409.821006774902 MB + Number of MO integrals: 21482755 + cpu time : 619.182561999998 s + wall time : 6.52146577835083 s ( x 94.9453057095669 ) +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 40.137962 GB ] [ VIRT MEM : 59.557491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 957.184064 s ] [ CPU TIME: 20003.143640 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 40.137962 GB ] [ VIRT MEM : 59.557491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 957.185011 s ] [ CPU TIME: 20003.253599 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 40.137962 GB ] [ VIRT MEM : 59.557491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 957.187293 s ] [ CPU TIME: 20003.511870 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 40.143227 GB ] [ VIRT MEM : 59.612976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 957.440668 s ] [ CPU TIME: 20035.521884 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 40.143227 GB ] [ VIRT MEM : 59.612976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 957.441588 s ] [ CPU TIME: 20035.641591 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 40.143604 GB ] [ VIRT MEM : 59.612976 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 957.598971 s ] [ CPU TIME: 20055.785466 s ] <<<<< .. + + Providing the one-electron integrals +* Target number of threads for 128 +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 39.105114 GB ] [ VIRT MEM : 48.687260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12133.598968 s ] [ CPU TIME: 36944.082718 s ] <<<<< .. + +* Number of determinants 167772160 + Read psi_det + Read psi_coef 167772160 1 +* Number of unique alpha determinants 6094368 +* Number of unique beta determinants 6103631 +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 44.104469 GB ] [ VIRT MEM : 53.590210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22315.871396 s ] [ CPU TIME: 57648.455252 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 44.104607 GB ] [ VIRT MEM : 53.590210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22315.871566 s ] [ CPU TIME: 57648.455387 s ] <<<<< .. + +* Nuclear repulsion energy 203.8798184649945 +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 44.104607 GB ] [ VIRT MEM : 53.590210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22315.899405 s ] [ CPU TIME: 57648.456090 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 44.104607 GB ] [ VIRT MEM : 53.590210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22315.909546 s ] [ CPU TIME: 57648.456407 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 44.104607 GB ] [ VIRT MEM : 53.590244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22315.920780 s ] [ CPU TIME: 57648.456810 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 53.479794 GB ] [ VIRT MEM : 62.967705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22324.153082 s ] [ CPU TIME: 57681.743052 s ] <<<<< .. + +* Number of generators 167771577 +* Target maximum memory (GB) 240 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 60.354858 GB ] [ VIRT MEM : 69.844181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22328.737986 s ] [ CPU TIME: 57686.316269 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 61.593159 GB ] [ VIRT MEM : 71.094673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22330.335185 s ] [ CPU TIME: 57890.613756 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 61.593159 GB ] [ VIRT MEM : 71.094673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22330.445174 s ] [ CPU TIME: 57900.396930 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 61.593159 GB ] [ VIRT MEM : 71.094673 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22330.445332 s ] [ CPU TIME: 57900.398890 s ] <<<<< .. + +* Number of selectors 167771577 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 84.093353 GB ] [ VIRT MEM : 93.596165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22341.975070 s ] [ CPU TIME: 57912.380563 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Target number of threads for PT2 64 +* PT2 Energy denominator -231.5472541934223 + +.. >>>>> [ RES MEM : 87.238674 GB ] [ VIRT MEM : 96.724915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22456.628552 s ] [ CPU TIME: 71459.084258 s ] <<<<< .. + +* Number of generators 167771577 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 87.238674 GB ] [ VIRT MEM : 96.724915 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22460.266415 s ] [ CPU TIME: 71462.722012 s ] <<<<< .. + +* Number of selectors 167771577 +* pt2_n_tasks_max 870 +* Number of tasks 201491481 +* Number of fragmented tasks 209000 +* Number of threads for PT2 64 +* Memory (Gb) 42.20392590310425 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 108 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 110 111 112 113 114 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 107.111439 GB ] [ VIRT MEM : 153.035202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23033.894812 s ] [ CPU TIME: 82714.081791 s ] <<<<< .. + +Program exited with code 255. +Wall time: 6:24:23 + diff --git a/output/cyclopentadiene_opt.fci.out b/output/cyclopentadiene_opt.fci.out new file mode 100644 index 0000000..7b1fb90 --- /dev/null +++ b/output/cyclopentadiene_opt.fci.out @@ -0,0 +1,8248 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 cyclopentadiene_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 19/06/2021 02:57:49 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : cyclopentadiene_opt + + +Task server running : tcp://10.131.14.218:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000310 s ] [ CPU TIME: 0.046676 s ] <<<<< .. + +* mo_num 100 + MO map initialized: 12753775 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.221083 s ] [ CPU TIME: 0.385976 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.504476 s ] [ CPU TIME: 35.741667 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.597274 s ] [ CPU TIME: 47.528262 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.715111 s ] [ CPU TIME: 49.072662 s ] <<<<< .. + + AO map initialized : 15487395 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.918317 s ] [ CPU TIME: 74.850392 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.919191 s ] [ CPU TIME: 74.964439 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.224713 s ] [ CPU TIME: 109.401104 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.232492 s ] [ CPU TIME: 110.389395 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.488178 s ] [ CPU TIME: 126.557414 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019375 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.906144 s ] [ CPU TIME: 160.164634 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.907378 s ] [ CPU TIME: 160.165374 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.166202 s ] [ CPU TIME: 168.832356 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021988 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.314799 s ] [ CPU TIME: 184.280683 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022141 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.321999 s ] [ CPU TIME: 185.197345 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022224 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.535481 s ] [ CPU TIME: 212.303313 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022236 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.834201 s ] [ CPU TIME: 250.243053 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022259 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.970323 s ] [ CPU TIME: 267.530362 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.233581 +C 6.000000 0.000000 1.175880 -0.300949 +C 6.000000 0.000000 -1.175880 -0.300949 +C 6.000000 0.000000 0.732987 0.972484 +C 6.000000 0.000000 -0.732987 0.972484 +H 1.000000 0.879125 0.000000 -1.886063 +H 1.000000 -0.879125 0.000000 -1.886063 +H 1.000000 0.000000 2.204290 -0.625046 +H 1.000000 0.000000 -2.204290 -0.625046 +H 1.000000 0.000000 1.346833 1.859276 +H 1.000000 0.000000 -1.346833 1.859276 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0783 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 126.203941345215 MB + Number of AO integrals : 10511221 + cpu time : 494.149450000000 s + wall time : 4.83415102958679 s ( x 102.220523722909 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.176239 GB ] [ VIRT MEM : 9.010166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.551491 s ] [ CPU TIME: 543.250040 s ] <<<<< .. + + Read mo_coef + Buffers : 34.28730 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.960262 GB ] [ VIRT MEM : 12.222919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.904809 s ] [ CPU TIME: 568.620990 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.960262 GB ] [ VIRT MEM : 12.222919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.905768 s ] [ CPU TIME: 568.746028 s ] <<<<< .. + + 20.95238 % in 2.90708804130554 s 129.466529846191 MB + Molecular integrals provided: + Size of MO map 129.466529846191 MB + Number of MO integrals: 12753775 + cpu time : 383.318258000000 s + wall time : 3.99924802780151 s ( x 95.8475831794608 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.463566 GB ] [ VIRT MEM : 9.305725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.642756 s ] [ CPU TIME: 938.454229 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.463768 GB ] [ VIRT MEM : 9.305725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.691542 s ] [ CPU TIME: 944.650671 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.463768 GB ] [ VIRT MEM : 9.305725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.704157 s ] [ CPU TIME: 946.254388 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.463768 GB ] [ VIRT MEM : 9.305725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.705122 s ] [ CPU TIME: 946.377400 s ] <<<<< .. + +* Dimension of the psi arrays 163840 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.468494 GB ] [ VIRT MEM : 9.310619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.710217 s ] [ CPU TIME: 947.028122 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.469414 GB ] [ VIRT MEM : 9.310619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.844031 s ] [ CPU TIME: 950.966131 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.469414 GB ] [ VIRT MEM : 9.310619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.844926 s ] [ CPU TIME: 950.966402 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.345985 GB ] [ VIRT MEM : 11.200535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.219075 s ] [ CPU TIME: 993.236940 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.345985 GB ] [ VIRT MEM : 11.200535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.219882 s ] [ CPU TIME: 993.278271 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.345985 GB ] [ VIRT MEM : 11.200535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.365198 s ] [ CPU TIME: 994.220540 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.351963 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.583986 s ] [ CPU TIME: 1021.845164 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.351963 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.584825 s ] [ CPU TIME: 1021.954088 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.352806 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.698109 s ] [ CPU TIME: 1036.450260 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.352806 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.699176 s ] [ CPU TIME: 1036.586114 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.352806 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.699503 s ] [ CPU TIME: 1036.627607 s ] <<<<< .. + +* Nuclear repulsion energy 156.8900159770432 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.352806 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.700602 s ] [ CPU TIME: 1036.767686 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.362041 GB ] [ VIRT MEM : 11.263847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.223618 s ] [ CPU TIME: 1085.345535 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.263981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.885462 s ] [ CPU TIME: 1158.730446 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.887205 s ] [ CPU TIME: 1158.902833 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.888393 s ] [ CPU TIME: 1159.052948 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.889594 s ] [ CPU TIME: 1159.208267 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.890555 s ] [ CPU TIME: 1159.330791 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.891567 s ] [ CPU TIME: 1159.460019 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.892665 s ] [ CPU TIME: 1159.600104 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.893726 s ] [ CPU TIME: 1159.734909 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.894678 s ] [ CPU TIME: 1159.856237 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.895623 s ] [ CPU TIME: 1159.976911 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 1.410042 GB ] [ VIRT MEM : 11.312862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.909595 s ] [ CPU TIME: 1161.670357 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.410042 GB ] [ VIRT MEM : 11.312862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.910748 s ] [ CPU TIME: 1161.817517 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.410042 GB ] [ VIRT MEM : 11.312862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.911800 s ] [ CPU TIME: 1161.952186 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.410236 GB ] [ VIRT MEM : 11.312862 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.919907 s ] [ CPU TIME: 1162.983313 s ] <<<<< .. + +* Energy of state 1 -192.8055255968646 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.410320 GB ] [ VIRT MEM : 11.313053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.680399 s ] [ CPU TIME: 1285.223111 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.410320 GB ] [ VIRT MEM : 11.313053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.681565 s ] [ CPU TIME: 1285.223568 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.410320 GB ] [ VIRT MEM : 11.313053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.683123 s ] [ CPU TIME: 1285.375518 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.410320 GB ] [ VIRT MEM : 11.313053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.684344 s ] [ CPU TIME: 1285.529801 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.410820 GB ] [ VIRT MEM : 11.328991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.685121 s ] [ CPU TIME: 1285.631547 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.411049 GB ] [ VIRT MEM : 11.336445 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.686371 s ] [ CPU TIME: 1285.787615 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8055255968646 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 95 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 91 92 93 94 95 + 96 97 98 99 100 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.415138 GB ] [ VIRT MEM : 11.343555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.245660 s ] [ CPU TIME: 1312.158562 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.415630 GB ] [ VIRT MEM : 11.355274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.385112 s ] [ CPU TIME: 1312.296924 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.415630 GB ] [ VIRT MEM : 11.355274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.385761 s ] [ CPU TIME: 1312.297186 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.415630 GB ] [ VIRT MEM : 11.355274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.386472 s ] [ CPU TIME: 1312.297434 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.415630 GB ] [ VIRT MEM : 11.355274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.387052 s ] [ CPU TIME: 1312.297682 s ] <<<<< .. + + Overlap of perturbed states: + 0.419359570482175 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4704345012578115E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.80552560 +# PT2 -0.84700752 0.00000000 +# rPT2 -0.59675331 0.00000000 +# +# E+PT2 -193.65253311 0.00000000 +# E+rPT2 -193.40227890 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -192.805525596865 + Variance = 2.08761505420938 +/- 0.000000000000000E+000 + PT norm = 0.647579779241273 +/- 0.000000000000000E+000 + PT2 = -0.847007516022861 +/- 0.000000000000000E+000 + rPT2 = -0.596753305954122 +/- 0.000000000000000E+000 + E+PT2 = -193.652533112888 +/- 0.000000000000000E+000 + E+rPT2 = -193.402278902819 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.415916 GB ] [ VIRT MEM : 11.355274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.746115 s ] [ CPU TIME: 1312.661305 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 = 156.890015977043 + Ven = -762.937757522529 + Vee = 220.398965122820 + Vecp = 0.000000000000000E+000 + T = 192.843250825801 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.428024 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.775168 s ] [ CPU TIME: 1368.601321 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.428028 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.780062 s ] [ CPU TIME: 1369.218248 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.428028 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.784571 s ] [ CPU TIME: 1369.783972 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.428028 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.826671 s ] [ CPU TIME: 1375.108351 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.429886 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.880215 s ] [ CPU TIME: 1381.914549 s ] <<<<< .. + +* Energy of state 1 -192.8790757890470 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.430103 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.945463 s ] [ CPU TIME: 1390.176677 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 : 1.430103 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.946368 s ] [ CPU TIME: 1390.295387 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.8790757890470 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.284471516337530 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1157913292526968 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.87907579 +# PT2 -0.69401124 0.00000000 +# rPT2 -0.54030878 0.00000000 +# +# E+PT2 -193.57308703 0.00000000 +# E+rPT2 -193.41938457 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -192.879075789047 + Variance = 1.91859873303390 +/- 0.000000000000000E+000 + PT norm = 0.533358712629249 +/- 0.000000000000000E+000 + PT2 = -0.694011238179262 +/- 0.000000000000000E+000 + rPT2 = -0.540308780188545 +/- 0.000000000000000E+000 + E+PT2 = -193.573087027226 +/- 0.000000000000000E+000 + E+rPT2 = -193.419384569236 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.133634844126 + Vee = 220.362134703339 + Vecp = 0.000000000000000E+000 + T = 193.002408374697 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5968 -193.58312661 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.448349 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.009356 s ] [ CPU TIME: 1567.068730 s ] <<<<< .. + +* Energy of state 1 -192.9351750502795 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.448357 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.373103 s ] [ CPU TIME: 1700.271417 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 : 1.448357 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.374418 s ] [ CPU TIME: 1700.360183 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9351750502795 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.233551888253636 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2060519780799976 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.93517505 +# PT2 -0.60294986 0.00000000 +# rPT2 -0.48879165 0.00000000 +# +# E+PT2 -193.53812491 0.00000000 +# E+rPT2 -193.42396670 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -192.935175050279 + Variance = 1.76669577982622 +/- 0.000000000000000E+000 + PT norm = 0.483272064425036 +/- 0.000000000000000E+000 + PT2 = -0.602949864073703 +/- 0.000000000000000E+000 + rPT2 = -0.488791651016246 +/- 0.000000000000000E+000 + E+PT2 = -193.538124914353 +/- 0.000000000000000E+000 + E+rPT2 = -193.423966701296 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.157999897860 + Vee = 220.267317298649 + Vecp = 0.000000000000000E+000 + T = 193.065491571889 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5403 -193.46744171 + -0.5968 -193.52495975 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.456619 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.921274 s ] [ CPU TIME: 1877.275592 s ] <<<<< .. + +* Energy of state 1 -192.9994762590835 +* S^2 of state 1 0.2136585858090189E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.456924 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.338702 s ] [ CPU TIME: 2048.404509 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 16 +* Number of unique alpha determinants 16 + +.. >>>>> [ RES MEM : 1.456924 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.339610 s ] [ CPU TIME: 2048.495434 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -192.9994762590835 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.181336907181604 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3093168949504009 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -192.99947626 +# PT2 -0.50424079 0.00000000 +# rPT2 -0.42683911 0.00000000 +# +# E+PT2 -193.50371705 0.00000000 +# E+rPT2 -193.42631536 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 2.136585858090189E-002 + E = -192.999476259083 + Variance = 1.58828450139946 +/- 0.000000000000000E+000 + PT norm = 0.425836714224600 +/- 0.000000000000000E+000 + PT2 = -0.504240788697731 +/- 0.000000000000000E+000 + rPT2 = -0.426839105451071 +/- 0.000000000000000E+000 + E+PT2 = -193.503717047781 +/- 0.000000000000000E+000 + E+rPT2 = -193.426315364535 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.175173407064 + Vee = 220.159928900061 + Vecp = 0.000000000000000E+000 + T = 193.125752270876 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4888 -193.44249713 + -0.5403 -193.45249007 + -0.5968 -193.48761704 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.457924 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.224841 s ] [ CPU TIME: 2228.858055 s ] <<<<< .. + +* Energy of state 1 -193.0326710826486 +* S^2 of state 1 0.5639854574480871E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.457970 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.866884 s ] [ CPU TIME: 2399.976198 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 32 +* Number of unique alpha determinants 32 + +.. >>>>> [ RES MEM : 1.457970 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.868103 s ] [ CPU TIME: 2400.083336 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.0326710826486 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.163628894104285 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3590261503683471 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.03267108 +# PT2 -0.46607661 0.00000000 +# rPT2 -0.40053716 0.00000000 +# +# E+PT2 -193.49874770 0.00000000 +# E+rPT2 -193.43320824 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 5.639854574480871E-003 + E = -193.032671082649 + Variance = 1.50320904523829 +/- 0.000000000000000E+000 + PT norm = 0.404510684783833 +/- 0.000000000000000E+000 + PT2 = -0.466076612487681 +/- 0.000000000000000E+000 + rPT2 = -0.400537159956352 +/- 0.000000000000000E+000 + E+PT2 = -193.498747695136 +/- 0.000000000000000E+000 + E+rPT2 = -193.433208242605 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.140653332318 + Vee = 220.089619179962 + Vecp = 0.000000000000000E+000 + T = 193.128347092663 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4268 -193.53817591 + -0.4888 -193.46851606 + -0.5403 -193.46584859 + -0.5968 -193.48750016 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.460178 GB ] [ VIRT MEM : 11.402283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.013481 s ] [ CPU TIME: 2588.026679 s ] <<<<< .. + +* Energy of state 1 -193.0656919349127 +* S^2 of state 1 0.2633511383434008E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.460426 GB ] [ VIRT MEM : 11.402412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.885231 s ] [ CPU TIME: 2759.180474 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 47 +* Number of unique alpha determinants 47 + +.. >>>>> [ RES MEM : 1.460426 GB ] [ VIRT MEM : 11.402412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.886702 s ] [ CPU TIME: 2759.301380 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.0656919349127 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.141560392502791 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4098816526248358 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.06569193 +# PT2 -0.42300069 0.00000000 +# rPT2 -0.37054605 0.00000000 +# +# E+PT2 -193.48869263 0.00000000 +# E+rPT2 -193.43623799 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 2.633511383434008E-002 + E = -193.065691934913 + Variance = 1.41837921705561 +/- 0.000000000000000E+000 + PT norm = 0.376245122895687 +/- 0.000000000000000E+000 + PT2 = -0.423000694663771 +/- 0.000000000000000E+000 + rPT2 = -0.370546050337619 +/- 0.000000000000000E+000 + E+PT2 = -193.488692629576 +/- 0.000000000000000E+000 + E+rPT2 = -193.436237985250 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.135920152451 + Vee = 220.037042089015 + Vecp = 0.000000000000000E+000 + T = 193.143170151480 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4005 -193.47367105 + -0.4268 -193.50160697 + -0.4888 -193.47495967 + -0.5403 -193.47062970 + -0.5968 -193.48600313 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.472622 GB ] [ VIRT MEM : 11.407173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.303548 s ] [ CPU TIME: 2936.969104 s ] <<<<< .. + +* Energy of state 1 -193.1055305498875 +* S^2 of state 1 0.3653855638158782E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.472748 GB ] [ VIRT MEM : 11.407173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.599442 s ] [ CPU TIME: 3108.033112 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 72 +* Number of unique alpha determinants 72 + +.. >>>>> [ RES MEM : 1.472748 GB ] [ VIRT MEM : 11.407173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.600386 s ] [ CPU TIME: 3108.133150 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.1055305498875 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.119278693509191 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4687875780496979 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.10553055 +# PT2 -0.37695968 0.00000000 +# rPT2 -0.33678804 0.00000000 +# +# E+PT2 -193.48249023 0.00000000 +# E+rPT2 -193.44231859 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 3.653855638158782E-002 + E = -193.105530549887 + Variance = 1.32636145425620 +/- 0.000000000000000E+000 + PT norm = 0.345367476044272 +/- 0.000000000000000E+000 + PT2 = -0.376959678367761 +/- 0.000000000000000E+000 + rPT2 = -0.336788040863985 +/- 0.000000000000000E+000 + E+PT2 = -193.482490228255 +/- 0.000000000000000E+000 + E+rPT2 = -193.442318590751 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.137530333439 + Vee = 219.974274821022 + Vecp = 0.000000000000000E+000 + T = 193.167708985487 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3705 -193.50298198 + -0.4005 -193.49031636 + -0.4268 -193.49943728 + -0.4888 -193.48245887 + -0.5403 -193.47677666 + -0.5968 -193.48711427 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.488281 GB ] [ VIRT MEM : 11.412819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.256413 s ] [ CPU TIME: 3360.510952 s ] <<<<< .. + +* Energy of state 1 -193.1489332116867 +* S^2 of state 1 0.2840066762161767E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.488407 GB ] [ VIRT MEM : 11.412819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.614232 s ] [ CPU TIME: 3531.560427 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 148 +* Number of unique alpha determinants 148 + +.. >>>>> [ RES MEM : 1.488407 GB ] [ VIRT MEM : 11.412819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.615947 s ] [ CPU TIME: 3531.717208 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.1489332116867 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.101119469229103 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5307375301190346 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.14893321 +# PT2 -0.33161352 0.00000000 +# rPT2 -0.30116034 0.00000000 +# +# E+PT2 -193.48054673 0.00000000 +# E+rPT2 -193.45009356 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.840066762161767E-002 + E = -193.148933211687 + Variance = 1.21006247727607 +/- 0.000000000000000E+000 + PT norm = 0.317992876066592 +/- 0.000000000000000E+000 + PT2 = -0.331613519204321 +/- 0.000000000000000E+000 + rPT2 = -0.301160344968276 +/- 0.000000000000000E+000 + E+PT2 = -193.480546730891 +/- 0.000000000000000E+000 + E+rPT2 = -193.450093556655 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.126855151694 + Vee = 219.901956495807 + Vecp = 0.000000000000000E+000 + T = 193.185949467157 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3368 -193.51581522 + -0.3705 -193.51006931 + -0.4005 -193.50102990 + -0.4268 -193.50367996 + -0.4888 -193.49058959 + -0.5403 -193.48404635 + -0.5968 -193.49035072 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.504501 GB ] [ VIRT MEM : 11.427048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 107.291962 s ] [ CPU TIME: 3854.490100 s ] <<<<< .. + +* Energy of state 1 -193.1903222002781 +* S^2 of state 1 0.1559474794223225E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.504501 GB ] [ VIRT MEM : 11.427048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.720395 s ] [ CPU TIME: 4025.493339 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 248 +* Number of unique alpha determinants 247 + +.. >>>>> [ RES MEM : 1.504501 GB ] [ VIRT MEM : 11.427048 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.722145 s ] [ CPU TIME: 4025.651773 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.1903222002781 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 8.409105738643427E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5869060264620869 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.19032220 +# PT2 -0.29148228 0.00000000 +# rPT2 -0.26887251 0.00000000 +# +# E+PT2 -193.48180448 0.00000000 +# E+rPT2 -193.45919471 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.559474794223225E-002 + E = -193.190322200278 + Variance = 1.11294110295169 +/- 0.000000000000000E+000 + PT norm = 0.289984581290858 +/- 0.000000000000000E+000 + PT2 = -0.291482281752023 +/- 0.000000000000000E+000 + rPT2 = -0.268872508232601 +/- 0.000000000000000E+000 + E+PT2 = -193.481804482030 +/- 0.000000000000000E+000 + E+rPT2 = -193.459194708511 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.112303302208 + Vee = 219.834715097398 + Vecp = 0.000000000000000E+000 + T = 193.197250027488 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3012 -193.53498330 + -0.3368 -193.52548947 + -0.3705 -193.51873311 + -0.4005 -193.51078625 + -0.4268 -193.51051111 + -0.4888 -193.49918418 + -0.5403 -193.49210038 + =========== =================== + +* Number of unique alpha determinants 442 +* Number of unique beta determinants 442 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.521023 GB ] [ VIRT MEM : 11.442680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.767401 s ] [ CPU TIME: 4464.219655 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.521023 GB ] [ VIRT MEM : 11.442680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.832654 s ] [ CPU TIME: 4472.512581 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.521023 GB ] [ VIRT MEM : 11.442680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.869518 s ] [ CPU TIME: 4477.194868 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.521023 GB ] [ VIRT MEM : 11.442680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.940761 s ] [ CPU TIME: 4486.244050 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.521023 GB ] [ VIRT MEM : 11.442680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.941025 s ] [ CPU TIME: 4486.278381 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) 0.4256498068571091E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.1903222003 0.015595 0.154E-01 + 1 -193.2373939869 0.017569 0.110E-03 + 2 -193.2376733546 0.017396 0.196E-05 + 3 -193.2376788065 0.017345 0.431E-07 + 4 -193.2376789197 0.017348 0.114E-08 + 5 -193.2376789226 0.017350 0.229E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.522991 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.953206 s ] [ CPU TIME: 4487.835177 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.522991 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 123.953502 s ] [ CPU TIME: 4487.872721 s ] <<<<< .. + +* Energy of state 1 -193.2376789226258 +* S^2 of state 1 0.1734966924726011E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.523243 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.162851 s ] [ CPU TIME: 4659.089442 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 51 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.523262 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.170729 s ] [ CPU TIME: 4659.202025 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.2376789226258 + +.. >>>>> [ RES MEM : 1.523262 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.174555 s ] [ CPU TIME: 4659.693695 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 51 + +.. >>>>> [ RES MEM : 1.523262 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.181435 s ] [ CPU TIME: 4660.570919 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) 0.3415824323892593E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.484738 0.316E-03 0.991864 0.194E-02 0.067685 0.943E-04 1.6018 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.775559584004337E-002 + ------- + +.. >>>>> [ RES MEM : 1.545273 GB ] [ VIRT MEM : 11.474888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.220072 s ] [ CPU TIME: 4913.044397 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 51 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.545273 GB ] [ VIRT MEM : 11.474888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.227474 s ] [ CPU TIME: 4913.579457 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6495632707129131 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.23767892 +# PT2 -0.24733224 0.00015782 +# rPT2 -0.23163750 0.00014780 +# +# E+PT2 -193.48501116 0.00015782 +# E+rPT2 -193.46931642 0.00014780 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.734966924726011E-002 + E = -193.237678922626 + Variance = 0.992615880086049 +/- 9.112397523390661E-004 + PT norm = 0.260299050785905 +/- 7.267668065828874E-005 + PT2 = -0.247332236161617 +/- 1.578191661075440E-004 + rPT2 = -0.231637499372720 +/- 1.478045788028689E-004 + E+PT2 = -193.485011158787 +/- 1.578191661075440E-004 + E+rPT2 = -193.469316421998 +/- 1.478045788028689E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.119900771311 + Vee = 219.766045783513 + Vecp = 0.000000000000000E+000 + T = 193.226160088130 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2689 -193.53228320 + -0.3012 -193.53338979 + -0.3368 -193.52895934 + -0.3705 -193.52394356 + -0.4005 -193.51768991 + -0.4268 -193.51630538 + -0.4888 -193.50679807 + =========== =================== + +* Number of unique alpha determinants 693 +* Number of unique beta determinants 693 + +.. >>>>> [ RES MEM : 1.552734 GB ] [ VIRT MEM : 11.474888 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.227999 s ] [ CPU TIME: 5047.225530 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) 0.7366888225078583E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.2376789226 0.017350 0.145E-01 + 1 -193.2848988051 0.013712 0.220E-03 + 2 -193.2854967017 0.013717 0.672E-05 + 3 -193.2855146695 0.013751 0.202E-06 + 4 -193.2855152481 0.013757 0.652E-08 + 5 -193.2855152661 0.013758 0.242E-09 + 6 -193.2855152668 0.013758 0.780E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.545387 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.250163 s ] [ CPU TIME: 5050.063988 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.545387 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.250463 s ] [ CPU TIME: 5050.103097 s ] <<<<< .. + +* Energy of state 1 -193.2855152667620 +* S^2 of state 1 0.1375822226811829E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.545609 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.214381 s ] [ CPU TIME: 5221.377109 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 65 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.545609 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.223040 s ] [ CPU TIME: 5221.543195 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.2855152667620 + +.. >>>>> [ RES MEM : 1.545750 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.227039 s ] [ CPU TIME: 5222.058703 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 65 + +.. >>>>> [ RES MEM : 1.545750 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 150.232465 s ] [ CPU TIME: 5222.750949 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) 0.5871229320764541E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.490489 0.333E-03 0.876181 0.420E-02 0.052996 0.483E-05 2.5304 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.296148421121241E-002 + ------- + +.. >>>>> [ RES MEM : 1.605679 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.218448 s ] [ CPU TIME: 5593.239309 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 65 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.605679 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 153.224458 s ] [ CPU TIME: 5593.566617 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7105070139021438 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.28551527 +# PT2 -0.20472858 0.00017686 +# rPT2 -0.19443122 0.00016796 +# +# E+PT2 -193.49024385 0.00017686 +# E+rPT2 -193.47994649 0.00016796 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.375822226811829E-002 + E = -193.285515266762 + Variance = 0.874732729621206 +/- 1.311275547768439E-003 + PT norm = 0.230133622513557 +/- 6.553337665938146E-005 + PT2 = -0.204728584948363 +/- 1.768602157020072E-004 + rPT2 = -0.194431219012467 +/- 1.679645631430626E-004 + E+PT2 = -193.490243851710 +/- 1.768602157020072E-004 + E+rPT2 = -193.479946485775 +/- 1.679645631430626E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.091689630152 + Vee = 219.678937099560 + Vecp = 0.000000000000000E+000 + T = 193.237221286787 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2316 -193.53549668 + -0.2689 -193.53406123 + -0.3012 -193.53408681 + -0.3368 -193.53130393 + -0.3705 -193.52759746 + -0.4005 -193.52275357 + -0.4268 -193.52105467 + =========== =================== + +* Number of unique alpha determinants 1216 +* Number of unique beta determinants 1216 + +.. >>>>> [ RES MEM : 1.607086 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.399609 s ] [ CPU TIME: 5693.754788 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) 0.1369789615273476E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.2855152668 0.013758 0.126E-01 + 1 -193.3271916860 0.012104 0.175E-03 + 2 -193.3276949432 0.011921 0.467E-05 + 3 -193.3277088116 0.011845 0.173E-06 + 4 -193.3277092755 0.011829 0.795E-08 + 5 -193.3277092970 0.011830 0.377E-09 + 6 -193.3277092980 0.011830 0.183E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.610992 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.434585 s ] [ CPU TIME: 5698.231791 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.610992 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.434847 s ] [ CPU TIME: 5698.268693 s ] <<<<< .. + +* Energy of state 1 -193.3277092980302 +* S^2 of state 1 0.1183014734655445E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.611092 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.069264 s ] [ CPU TIME: 5869.721822 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 76 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.611092 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.075577 s ] [ CPU TIME: 5869.954359 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -193.3277092980302 + +.. >>>>> [ RES MEM : 1.611092 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.078877 s ] [ CPU TIME: 5870.380872 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 76 + +.. >>>>> [ RES MEM : 1.611092 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.083270 s ] [ CPU TIME: 5870.940575 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) 0.1078198865056038 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.494587 0.765E-03 0.763547 0.663E-02 0.040300 0.671E-04 4.2678 + 28 -193.495276 0.125E-03 0.766385 0.725E-03 0.040449 0.251E-04 5.4551 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.045656424960931E-002 + ------- + +.. >>>>> [ RES MEM : 1.720329 GB ] [ VIRT MEM : 11.640461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.040051 s ] [ CPU TIME: 6616.523553 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 76 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.720329 GB ] [ VIRT MEM : 11.640461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.044669 s ] [ CPU TIME: 6616.672321 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7632879755204968 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.32770930 +# PT2 -0.16759036 0.00011720 +# rPT2 -0.16107386 0.00011265 +# +# E+PT2 -193.49529966 0.00011720 +# E+rPT2 -193.48878316 0.00011265 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.183014734655445E-002 + E = -193.327709298030 + Variance = 0.766391123987444 +/- 6.678874180677608E-004 + PT norm = 0.201138172035070 +/- 6.064297465842584E-005 + PT2 = -0.167590358375830 +/- 1.172030410986127E-004 + rPT2 = -0.161073863277222 +/- 1.126457798679381E-004 + E+PT2 = -193.495299656406 +/- 1.172030410986127E-004 + E+rPT2 = -193.488783161307 +/- 1.126457798679381E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.069187909502 + Vee = 219.600552618466 + Vecp = 0.000000000000000E+000 + T = 193.250910015963 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1944 -193.53145313 + -0.2316 -193.53337819 + -0.2689 -193.53331236 + -0.3012 -193.53351480 + -0.3368 -193.53183945 + -0.3705 -193.52922395 + -0.4005 -193.52556788 + =========== =================== + +* Number of unique alpha determinants 2224 +* Number of unique beta determinants 2224 + +.. >>>>> [ RES MEM : 1.725124 GB ] [ VIRT MEM : 11.640461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169.979923 s ] [ CPU TIME: 6767.280859 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) 0.2616045251488686E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.3277092980 0.011830 0.999E-02 + 1 -193.3621303264 0.008869 0.153E-03 + 2 -193.3625772082 0.008759 0.572E-05 + 3 -193.3625932493 0.008770 0.256E-06 + 4 -193.3625940105 0.008764 0.135E-07 + 5 -193.3625940500 0.008765 0.756E-09 + 6 -193.3625940520 0.008766 0.427E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.733353 GB ] [ VIRT MEM : 11.650249 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.045058 s ] [ CPU TIME: 6775.618311 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.730900 GB ] [ VIRT MEM : 11.645355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.045750 s ] [ CPU TIME: 6775.709410 s ] <<<<< .. + +* Energy of state 1 -193.3625940520448 +* S^2 of state 1 0.8765570355680225E-02 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.731091 GB ] [ VIRT MEM : 11.645355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178.768360 s ] [ CPU TIME: 6948.378036 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 84 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.731174 GB ] [ VIRT MEM : 11.645355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178.776023 s ] [ CPU TIME: 6948.872273 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -193.3625940520448 + +.. >>>>> [ RES MEM : 1.727020 GB ] [ VIRT MEM : 11.643600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178.781005 s ] [ CPU TIME: 6949.510616 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 84 + +.. >>>>> [ RES MEM : 1.727020 GB ] [ VIRT MEM : 11.643600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178.784675 s ] [ CPU TIME: 6949.979476 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10505 +* Number of fragmented tasks 265 +* Number of threads for PT2 128 +* Memory (Gb) 0.2061009734869003 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.501748 0.130E-02 0.681538 0.955E-02 0.031205 0.174E-03 4.1388 + 12 -193.501354 0.339E-03 0.677975 0.237E-02 0.031166 0.546E-04 5.1477 + 20 -193.501383 0.271E-03 0.678553 0.186E-02 0.031163 0.429E-04 6.1965 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.112580083754714E-002 + ------- + +.. >>>>> [ RES MEM : 1.971531 GB ] [ VIRT MEM : 11.890903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.565654 s ] [ CPU TIME: 7797.876210 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 84 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.971531 GB ] [ VIRT MEM : 11.890903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.570135 s ] [ CPU TIME: 7797.933564 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8048641585889056 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.36259405 +# PT2 -0.13856413 0.00022232 +# rPT2 -0.13438140 0.00021561 +# +# E+PT2 -193.50115818 0.00022232 +# E+rPT2 -193.49697546 0.00021561 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 8.765570355680225E-003 + E = -193.362594052045 + Variance = 0.677123444665224 +/- 1.528708275243771E-003 + PT norm = 0.176425057283673 +/- 1.067518865558332E-004 + PT2 = -0.138564132457136 +/- 2.223168004126800E-004 + rPT2 = -0.134381403650831 +/- 2.156058942876804E-004 + E+PT2 = -193.501158184502 +/- 2.223168004126800E-004 + E+rPT2 = -193.496975455696 +/- 2.156058942876804E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.061856614965 + Vee = 219.544420963176 + Vecp = 0.000000000000000E+000 + T = 193.264825622702 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1611 -193.53821901 + -0.1944 -193.53475101 + -0.2316 -193.53463733 + -0.2689 -193.53423181 + -0.3012 -193.53417667 + -0.3368 -193.53287317 + -0.3705 -193.53081142 + =========== =================== + +* Number of unique alpha determinants 4127 +* Number of unique beta determinants 4127 + +.. >>>>> [ RES MEM : 1.973473 GB ] [ VIRT MEM : 11.886997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.059627 s ] [ CPU TIME: 7952.610919 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) 0.5049243569374084E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.3625940520 0.008766 0.763E-02 + 1 -193.3903907400 0.006407 0.163E-03 + 2 -193.3908003942 0.006397 0.846E-05 + 3 -193.3908231996 0.006408 0.494E-06 + 4 -193.3908246086 0.006397 0.300E-07 + 5 -193.3908246908 0.006397 0.191E-08 + 6 -193.3908246960 0.006397 0.112E-09 + 7 -193.3908246964 0.006397 0.667E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.988327 GB ] [ VIRT MEM : 11.912407 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.218269 s ] [ CPU TIME: 7972.916350 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.980122 GB ] [ VIRT MEM : 11.897255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 191.219844 s ] [ CPU TIME: 7973.121496 s ] <<<<< .. + +* Energy of state 1 -193.3908246963503 +* S^2 of state 1 0.6397439543717029E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.980984 GB ] [ VIRT MEM : 11.897255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.058387 s ] [ CPU TIME: 8145.580547 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 90 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.971207 GB ] [ VIRT MEM : 11.886997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.069626 s ] [ CPU TIME: 8146.578490 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -193.3908246963503 + +.. >>>>> [ RES MEM : 1.972610 GB ] [ VIRT MEM : 11.886997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.075877 s ] [ CPU TIME: 8147.378139 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 90 + +.. >>>>> [ RES MEM : 1.972610 GB ] [ VIRT MEM : 11.886997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.079005 s ] [ CPU TIME: 8147.779472 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21062 +* Number of fragmented tasks 291 +* Number of threads for PT2 128 +* Memory (Gb) 0.4025965318083763 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.504978 0.333E-03 0.592061 0.316E-02 0.023977 0.307E-04 5.7435 + 13 -193.506529 0.330E-03 0.600838 0.176E-02 0.024275 0.733E-04 6.8349 + 18 -193.506626 0.229E-03 0.601817 0.134E-02 0.024280 0.483E-04 7.9642 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.427551300099426E-002 + ------- + +.. >>>>> [ RES MEM : 2.414886 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.923577 s ] [ CPU TIME: 9228.924511 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 90 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.414886 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.926637 s ] [ CPU TIME: 9228.933476 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8375076601887077 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.39082470 +# PT2 -0.11576052 0.00021548 +# rPT2 -0.11301698 0.00021037 +# +# E+PT2 -193.50658522 0.00021548 +# E+rPT2 -193.50384168 0.00021037 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 6.397439543717029E-003 + E = -193.390824696350 + Variance = 0.601401656599349 +/- 1.268126611048191E-003 + PT norm = 0.155806010798667 +/- 1.392273456203748E-004 + PT2 = -0.115760524480155 +/- 2.154794295013256E-004 + rPT2 = -0.113016979329118 +/- 2.103725284518409E-004 + E+PT2 = -193.506585220830 +/- 2.154794295013256E-004 + E+rPT2 = -193.503841675679 +/- 2.103725284518409E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.038908449828 + Vee = 219.477717317165 + Vecp = 0.000000000000000E+000 + T = 193.280350459270 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1344 -193.54016371 + -0.1611 -193.53916223 + -0.1944 -193.53663033 + -0.2316 -193.53594460 + -0.2689 -193.53533167 + -0.3012 -193.53508992 + -0.3368 -193.53396533 + =========== =================== + +* Number of unique alpha determinants 7811 +* Number of unique beta determinants 7811 + +.. >>>>> [ RES MEM : 2.417889 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.754695 s ] [ CPU TIME: 9388.604904 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) 0.9851603209972382E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.3908246963 0.006397 0.563E-02 + 1 -193.4129809496 0.004854 0.166E-03 + 2 -193.4133400870 0.004785 0.881E-05 + 3 -193.4133651018 0.004785 0.709E-06 + 4 -193.4133672127 0.004775 0.523E-07 + 5 -193.4133673620 0.004774 0.455E-08 + 6 -193.4133673744 0.004773 0.361E-09 + 7 -193.4133673754 0.004774 0.231E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.446877 GB ] [ VIRT MEM : 12.380413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.133608 s ] [ CPU TIME: 9437.106864 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.430408 GB ] [ VIRT MEM : 12.350132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.136298 s ] [ CPU TIME: 9437.452668 s ] <<<<< .. + +* Energy of state 1 -193.4133673753843 +* S^2 of state 1 0.4773606390797789E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.410725 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.016342 s ] [ CPU TIME: 9612.220722 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 96 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.410816 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.031707 s ] [ CPU TIME: 9613.822253 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -193.4133673753843 + +.. >>>>> [ RES MEM : 2.411736 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.043398 s ] [ CPU TIME: 9615.315852 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 96 + +.. >>>>> [ RES MEM : 2.411736 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.046014 s ] [ CPU TIME: 9615.653930 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 46149 +* Number of fragmented tasks 4214 +* Number of threads for PT2 128 +* Memory (Gb) 0.7955874696373939 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.511025 0.368E-03 0.531958 0.347E-02 0.019351 0.187E-04 5.4716 + 7 -193.511824 0.609E-03 0.538142 0.443E-02 0.019466 0.929E-04 6.8879 + 9 -193.511837 0.471E-03 0.538369 0.336E-02 0.019460 0.741E-04 8.2106 + 12 -193.511883 0.381E-03 0.538218 0.276E-02 0.019476 0.565E-04 9.2523 + 17 -193.511964 0.313E-03 0.539365 0.247E-02 0.019465 0.430E-04 10.3856 + 20 -193.511811 0.272E-03 0.538130 0.216E-02 0.019447 0.374E-04 11.6828 + 25 -193.511572 0.243E-03 0.536509 0.193E-02 0.019413 0.346E-04 12.8008 + 29 -193.511494 0.241E-03 0.535711 0.189E-02 0.019408 0.337E-04 14.2445 + 32 -193.511391 0.233E-03 0.535237 0.174E-02 0.019387 0.340E-04 15.3793 + 36 -193.511360 0.225E-03 0.535282 0.168E-02 0.019376 0.316E-04 16.5091 + 41 -193.511481 0.216E-03 0.536027 0.164E-02 0.019395 0.294E-04 17.7161 + 46 -193.511505 0.209E-03 0.536198 0.156E-02 0.019399 0.291E-04 18.8293 + 51 -193.511573 0.196E-03 0.536940 0.143E-02 0.019403 0.281E-04 19.9688 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.939572256186695E-002 + ------- + +.. >>>>> [ RES MEM : 2.988514 GB ] [ VIRT MEM : 12.902313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 240.630517 s ] [ CPU TIME: 12236.399659 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 96 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.988514 GB ] [ VIRT MEM : 12.902313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 240.634023 s ] [ CPU TIME: 12236.567844 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8626959441470217 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.41336738 +# PT2 -0.09816529 0.00018557 +# rPT2 -0.09629753 0.00018204 +# +# E+PT2 -193.51153266 0.00018557 +# E+rPT2 -193.50966490 0.00018204 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 4.773606390797789E-003 + E = -193.413367375384 + Variance = 0.536690439121210 +/- 1.351173586670000E-003 + PT norm = 0.139268526817321 +/- 9.603205265053830E-005 + PT2 = -9.816528960348622E-002 +/- 1.855719388593039E-004 + rPT2 = -9.629752943909237E-002 +/- 1.820411198047200E-004 + E+PT2 = -193.511532664988 +/- 1.855719388593039E-004 + E+rPT2 = -193.509664904823 +/- 1.820411198047200E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.049118168110 + Vee = 219.440700458484 + Vecp = 0.000000000000000E+000 + T = 193.305034357199 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1130 -193.54320444 + -0.1344 -193.54160546 + -0.1611 -193.54037134 + -0.1944 -193.53819482 + -0.2316 -193.53725128 + -0.2689 -193.53649992 + -0.3012 -193.53612189 + =========== =================== + +* Number of unique alpha determinants 14077 +* Number of unique beta determinants 14077 + +.. >>>>> [ RES MEM : 2.995445 GB ] [ VIRT MEM : 12.902313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 245.666976 s ] [ CPU TIME: 12400.555706 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) 0.1887788996100426 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4133673754 0.004774 0.421E-02 + 1 -193.4313896100 0.004188 0.207E-03 + 2 -193.4316960109 0.004220 0.883E-05 + 3 -193.4317222709 0.004255 0.875E-06 + 4 -193.4317250355 0.004256 0.782E-07 + 5 -193.4317252812 0.004260 0.722E-08 + 6 -193.4317253028 0.004261 0.636E-09 + 7 -193.4317253046 0.004262 0.482E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.069168 GB ] [ VIRT MEM : 13.001446 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 246.655668 s ] [ CPU TIME: 12526.636571 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.036232 GB ] [ VIRT MEM : 12.941868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 246.660268 s ] [ CPU TIME: 12527.228273 s ] <<<<< .. + +* Energy of state 1 -193.4317253046183 +* S^2 of state 1 0.4261830931844718E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.001339 GB ] [ VIRT MEM : 12.902313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 256.429534 s ] [ CPU TIME: 12704.567044 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.001545 GB ] [ VIRT MEM : 12.902313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 256.457978 s ] [ CPU TIME: 12707.910883 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -193.4317253046183 + +.. >>>>> [ RES MEM : 3.012154 GB ] [ VIRT MEM : 12.912102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 256.484130 s ] [ CPU TIME: 12711.259288 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.012154 GB ] [ VIRT MEM : 12.912102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 256.486266 s ] [ CPU TIME: 12711.533425 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 94044 +* Number of fragmented tasks 5036 +* Number of threads for PT2 128 +* Memory (Gb) 1.581569106876850 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.515654 0.408E-03 0.477311 0.330E-02 0.015823 0.709E-04 8.9406 + 4 -193.516017 0.486E-03 0.479615 0.362E-02 0.015889 0.812E-04 10.7897 + 5 -193.515789 0.442E-03 0.479171 0.283E-02 0.015825 0.917E-04 11.9881 + 6 -193.516223 0.570E-03 0.483599 0.505E-02 0.015855 0.820E-04 13.2533 + 7 -193.516485 0.556E-03 0.485033 0.443E-02 0.015906 0.872E-04 14.5435 + 8 -193.516290 0.519E-03 0.483386 0.418E-02 0.015879 0.800E-04 15.8296 + 9 -193.515856 0.647E-03 0.480374 0.469E-02 0.015818 0.983E-04 17.1652 + 12 -193.515886 0.531E-03 0.480857 0.380E-02 0.015823 0.817E-04 18.7846 + 14 -193.515850 0.511E-03 0.480783 0.374E-02 0.015813 0.763E-04 20.1941 + 18 -193.515761 0.435E-03 0.480372 0.314E-02 0.015792 0.650E-04 21.9357 + 20 -193.515660 0.387E-03 0.479712 0.282E-02 0.015774 0.582E-04 23.7447 + 23 -193.515484 0.352E-03 0.478421 0.262E-02 0.015752 0.521E-04 24.9997 + 25 -193.515603 0.333E-03 0.479540 0.253E-02 0.015763 0.485E-04 26.2832 + 28 -193.515608 0.320E-03 0.479671 0.243E-02 0.015761 0.457E-04 27.9926 + 30 -193.515702 0.305E-03 0.480332 0.232E-02 0.015774 0.436E-04 29.7308 + 32 -193.515720 0.287E-03 0.480350 0.218E-02 0.015779 0.405E-04 30.7777 + 34 -193.515677 0.265E-03 0.480025 0.203E-02 0.015773 0.374E-04 31.8833 + 37 -193.515765 0.252E-03 0.480498 0.189E-02 0.015789 0.371E-04 32.9101 + 40 -193.515761 0.238E-03 0.480388 0.180E-02 0.015790 0.343E-04 34.0190 + 42 -193.515837 0.233E-03 0.480880 0.175E-02 0.015803 0.335E-04 35.0360 + 44 -193.515851 0.221E-03 0.480978 0.166E-02 0.015806 0.321E-04 36.0824 + 47 -193.515789 0.210E-03 0.480537 0.157E-02 0.015797 0.307E-04 37.1197 + 50 -193.515928 0.207E-03 0.481625 0.155E-02 0.015815 0.301E-04 38.2883 + 54 -193.515894 0.193E-03 0.481342 0.145E-02 0.015810 0.278E-04 39.9639 + 61 -193.515951 0.177E-03 0.481672 0.135E-02 0.015821 0.247E-04 41.1651 + 67 -193.515987 0.162E-03 0.481807 0.124E-02 0.015829 0.229E-04 42.4296 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.582765530523850E-002 + ------- + +.. >>>>> [ RES MEM : 4.283550 GB ] [ VIRT MEM : 14.221458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 299.940167 s ] [ CPU TIME: 18241.142142 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.283550 GB ] [ VIRT MEM : 14.221458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 299.943937 s ] [ CPU TIME: 18241.259037 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8825768664899437 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.43172530 +# PT2 -0.08425425 0.00016061 +# rPT2 -0.08294148 0.00015810 +# +# E+PT2 -193.51597955 0.00016061 +# E+rPT2 -193.51466678 0.00015810 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 4.261830931844718E-003 + E = -193.431725304618 + Variance = 0.481757115340886 +/- 1.220075183486329E-003 + PT norm = 0.125808009702238 +/- 9.051206647608137E-005 + PT2 = -8.425424683639914E-002 +/- 1.606061308748263E-004 + rPT2 = -8.294147771659377E-002 +/- 1.581037196969863E-004 + E+PT2 = -193.515979551455 +/- 1.606061308748263E-004 + E+rPT2 = -193.514666782335 +/- 1.581037196969863E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.058078123808 + Vee = 219.406614600349 + Vecp = 0.000000000000000E+000 + T = 193.329722241798 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0963 -193.54572859 + -0.1130 -193.54440832 + -0.1344 -193.54288525 + -0.1611 -193.54156644 + -0.1944 -193.53958155 + -0.2316 -193.53850339 + -0.2689 -193.53766000 + =========== =================== + +* Number of unique alpha determinants 24930 +* Number of unique beta determinants 24930 + +.. >>>>> [ RES MEM : 4.293720 GB ] [ VIRT MEM : 14.221458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 324.431462 s ] [ CPU TIME: 18453.935994 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) 0.3604916743934155 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4317253046 0.004262 0.329E-02 + 1 -193.4466188852 0.003788 0.230E-03 + 2 -193.4468797447 0.003830 0.201E-04 + 3 -193.4469175019 0.003871 0.115E-05 + 4 -193.4469210251 0.003883 0.111E-06 + 5 -193.4469213738 0.003889 0.123E-07 + 6 -193.4469214113 0.003893 0.156E-08 + 7 -193.4469214158 0.003895 0.165E-09 + 8 -193.4469214163 0.003895 0.157E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.447224 GB ] [ VIRT MEM : 14.418247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 501.276714 s ] [ CPU TIME: 18910.254084 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.373997 GB ] [ VIRT MEM : 14.300076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 501.287576 s ] [ CPU TIME: 18911.646211 s ] <<<<< .. + +* Energy of state 1 -193.4469214163361 +* S^2 of state 1 0.3895191897950161E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.290924 GB ] [ VIRT MEM : 14.221458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 509.820771 s ] [ CPU TIME: 19095.013060 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.293163 GB ] [ VIRT MEM : 14.221458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 509.919727 s ] [ CPU TIME: 19107.161705 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -193.4469214163361 + +.. >>>>> [ RES MEM : 4.314949 GB ] [ VIRT MEM : 14.241974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 509.982978 s ] [ CPU TIME: 19115.256115 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.314949 GB ] [ VIRT MEM : 14.241974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 509.985581 s ] [ CPU TIME: 19115.588771 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 185465 +* Number of fragmented tasks 5722 +* Number of threads for PT2 128 +* Memory (Gb) 3.153532142937183 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.519091 0.567E-03 0.429128 0.623E-02 0.012958 0.391E-04 30.8526 + 4 -193.519227 0.391E-03 0.429175 0.409E-02 0.013001 0.523E-04 36.4031 + 5 -193.519728 0.594E-03 0.433859 0.550E-02 0.013045 0.621E-04 40.1234 + 6 -193.519483 0.530E-03 0.431591 0.495E-02 0.013023 0.530E-04 44.3018 + 7 -193.519116 0.605E-03 0.428878 0.520E-02 0.012973 0.702E-04 47.8466 + 8 -193.519306 0.552E-03 0.429547 0.446E-02 0.013014 0.727E-04 52.0395 + 9 -193.519209 0.492E-03 0.428722 0.394E-02 0.013005 0.642E-04 55.8061 + 10 -193.519176 0.427E-03 0.428902 0.344E-02 0.012993 0.555E-04 57.1096 + 11 -193.519466 0.501E-03 0.430562 0.361E-02 0.013044 0.756E-04 58.3056 + 12 -193.519500 0.462E-03 0.430868 0.324E-02 0.013045 0.702E-04 60.3149 + 13 -193.519303 0.465E-03 0.429825 0.319E-02 0.013007 0.721E-04 62.3525 + 14 -193.519172 0.456E-03 0.428687 0.327E-02 0.012992 0.688E-04 64.7582 + 15 -193.519298 0.440E-03 0.429459 0.306E-02 0.013014 0.669E-04 66.3730 + 17 -193.519177 0.395E-03 0.428501 0.277E-02 0.012998 0.597E-04 67.5681 + 18 -193.519131 0.375E-03 0.428156 0.255E-02 0.012993 0.593E-04 69.9462 + 19 -193.519379 0.435E-03 0.429661 0.285E-02 0.013035 0.702E-04 72.3614 + 20 -193.519280 0.424E-03 0.428859 0.287E-02 0.013023 0.661E-04 75.0226 + 21 -193.519281 0.403E-03 0.428944 0.273E-02 0.013023 0.628E-04 76.2329 + 23 -193.519388 0.418E-03 0.429354 0.286E-02 0.013046 0.646E-04 78.7219 + 25 -193.519406 0.384E-03 0.429615 0.267E-02 0.013046 0.584E-04 81.8758 + 27 -193.519252 0.383E-03 0.428338 0.270E-02 0.013029 0.570E-04 84.2729 + 28 -193.519278 0.373E-03 0.428582 0.266E-02 0.013032 0.549E-04 86.5128 + 29 -193.519342 0.365E-03 0.429156 0.262E-02 0.013039 0.531E-04 88.4153 + 30 -193.519377 0.354E-03 0.429358 0.253E-02 0.013046 0.517E-04 90.7415 + 32 -193.519344 0.340E-03 0.429192 0.241E-02 0.013039 0.506E-04 93.9341 + 33 -193.519415 0.342E-03 0.429788 0.243E-02 0.013047 0.509E-04 95.0864 + 34 -193.519354 0.337E-03 0.429274 0.241E-02 0.013041 0.498E-04 96.4883 + 35 -193.519349 0.327E-03 0.429326 0.234E-02 0.013038 0.484E-04 97.7902 + 37 -193.519324 0.307E-03 0.429509 0.222E-02 0.013026 0.451E-04 99.2190 + 39 -193.519280 0.295E-03 0.429309 0.211E-02 0.013017 0.438E-04 100.8354 + 40 -193.519381 0.307E-03 0.430096 0.223E-02 0.013030 0.447E-04 102.1514 + 41 -193.519402 0.301E-03 0.430319 0.218E-02 0.013032 0.436E-04 103.3549 + 42 -193.519483 0.304E-03 0.430886 0.220E-02 0.013045 0.445E-04 105.4829 + 43 -193.519485 0.295E-03 0.430608 0.211E-02 0.013052 0.435E-04 106.9701 + 45 -193.519421 0.285E-03 0.430206 0.204E-02 0.013041 0.422E-04 108.1973 + 46 -193.519330 0.292E-03 0.429623 0.208E-02 0.013026 0.433E-04 109.2450 + 47 -193.519251 0.297E-03 0.429026 0.212E-02 0.013016 0.437E-04 110.2571 + 49 -193.519190 0.294E-03 0.428577 0.210E-02 0.013007 0.435E-04 112.2737 + 51 -193.519130 0.283E-03 0.428172 0.202E-02 0.012997 0.420E-04 114.9889 + 54 -193.519126 0.272E-03 0.427960 0.192E-02 0.013001 0.408E-04 116.1463 + 56 -193.519130 0.263E-03 0.427901 0.186E-02 0.013003 0.395E-04 117.2450 + 58 -193.519142 0.254E-03 0.427949 0.179E-02 0.013006 0.381E-04 118.5397 + 61 -193.519233 0.259E-03 0.428627 0.187E-02 0.013018 0.383E-04 119.9051 + 63 -193.519212 0.252E-03 0.428550 0.181E-02 0.013014 0.373E-04 121.6618 + 67 -193.519247 0.251E-03 0.428831 0.180E-02 0.013018 0.371E-04 123.2988 + 69 -193.519212 0.248E-03 0.428635 0.178E-02 0.013012 0.366E-04 124.3553 + 71 -193.519211 0.240E-03 0.428597 0.173E-02 0.013012 0.353E-04 125.7560 + 73 -193.519227 0.234E-03 0.428709 0.168E-02 0.013015 0.344E-04 126.9575 + 75 -193.519261 0.230E-03 0.429023 0.166E-02 0.013018 0.337E-04 128.1243 + 77 -193.519265 0.224E-03 0.429017 0.161E-02 0.013020 0.328E-04 129.7237 + 80 -193.519231 0.220E-03 0.428721 0.159E-02 0.013016 0.323E-04 131.6117 + 83 -193.519158 0.214E-03 0.428188 0.154E-02 0.013006 0.314E-04 132.8485 + 85 -193.519121 0.210E-03 0.427895 0.152E-02 0.013001 0.308E-04 134.6347 + 87 -193.519095 0.206E-03 0.427701 0.149E-02 0.012997 0.302E-04 136.3030 + 89 -193.519070 0.203E-03 0.427521 0.146E-02 0.012994 0.297E-04 137.4116 + 92 -193.518998 0.202E-03 0.426957 0.144E-02 0.012985 0.297E-04 139.1995 + 96 -193.519013 0.205E-03 0.427052 0.148E-02 0.012987 0.300E-04 141.3682 + 101 -193.519071 0.199E-03 0.427611 0.144E-02 0.012992 0.288E-04 142.7593 + 104 -193.519136 0.200E-03 0.428051 0.144E-02 0.013002 0.290E-04 144.6179 + 107 -193.519155 0.196E-03 0.428226 0.142E-02 0.013004 0.284E-04 145.9327 + 110 -193.519118 0.192E-03 0.428006 0.140E-02 0.012998 0.278E-04 147.0629 + 112 -193.519126 0.188E-03 0.428055 0.137E-02 0.012999 0.271E-04 148.1353 + 114 -193.519135 0.185E-03 0.428112 0.135E-02 0.013001 0.267E-04 149.4253 + 118 -193.519131 0.181E-03 0.428080 0.132E-02 0.013000 0.260E-04 151.4679 + 122 -193.519079 0.182E-03 0.427740 0.133E-02 0.012993 0.261E-04 153.3479 + 124 -193.519074 0.180E-03 0.427694 0.131E-02 0.012992 0.259E-04 155.1444 + 126 -193.519077 0.178E-03 0.427664 0.130E-02 0.012993 0.256E-04 156.6361 + 128 -193.519100 0.175E-03 0.427776 0.127E-02 0.012998 0.251E-04 158.0924 + 134 -193.519056 0.168E-03 0.427509 0.122E-02 0.012990 0.243E-04 159.7406 + 136 -193.519087 0.165E-03 0.427722 0.120E-02 0.012995 0.236E-04 160.9402 + 138 -193.519099 0.164E-03 0.427826 0.120E-02 0.012996 0.235E-04 163.0597 + 143 -193.519112 0.159E-03 0.427903 0.117E-02 0.012999 0.229E-04 164.3795 + 146 -193.519130 0.157E-03 0.428068 0.115E-02 0.013001 0.225E-04 165.6844 + 148 -193.519119 0.155E-03 0.427951 0.114E-02 0.013000 0.222E-04 167.3254 + 152 -193.519127 0.151E-03 0.427981 0.111E-02 0.013002 0.215E-04 168.9886 + 154 -193.519112 0.151E-03 0.427845 0.111E-02 0.013000 0.215E-04 170.2650 + 157 -193.519090 0.145E-03 0.427701 0.107E-02 0.012997 0.207E-04 171.7753 + 160 -193.519082 0.143E-03 0.427681 0.105E-02 0.012995 0.204E-04 173.1344 + 163 -193.519072 0.141E-03 0.427539 0.104E-02 0.012995 0.202E-04 174.1444 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.299524391906243E-002 + ------- + +.. >>>>> [ RES MEM : 4.580883 GB ] [ VIRT MEM : 14.473785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 685.137601 s ] [ CPU TIME: 41432.440235 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.580883 GB ] [ VIRT MEM : 14.473785 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 685.140830 s ] [ CPU TIME: 41432.443349 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8996588445269064 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.44692142 +# PT2 -0.07215039 0.00014129 +# rPT2 -0.07122480 0.00013948 +# +# E+PT2 -193.51907180 0.00014129 +# E+rPT2 -193.51814622 0.00013948 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.895191897950161E-003 + E = -193.446921416336 + Variance = 0.427538803699925 +/- 1.042609153221127E-003 + PT norm = 0.113996683807304 +/- 8.842760845405777E-005 + PT2 = -7.215038844332057E-002 +/- 1.412938571441602E-004 + rPT2 = -7.122480473273114E-002 +/- 1.394812640951052E-004 + E+PT2 = -193.519071804779 +/- 1.412938571441602E-004 + E+rPT2 = -193.518146221069 +/- 1.394812640951052E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.058875596402 + Vee = 219.373863714550 + Vecp = 0.000000000000000E+000 + T = 193.348074488472 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0829 -193.53929748 + -0.0963 -193.54247080 + -0.1130 -193.54302646 + -0.1344 -193.54248473 + -0.1611 -193.54163864 + -0.1944 -193.54008157 + -0.2316 -193.53910491 + =========== =================== + +* Number of unique alpha determinants 43674 +* Number of unique beta determinants 43671 + +.. >>>>> [ RES MEM : 4.677200 GB ] [ VIRT MEM : 14.559509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 738.136972 s ] [ CPU TIME: 41712.187787 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) 0.6883698813617229 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4469214163 0.003895 0.263E-02 + 1 -193.4595272094 0.003478 0.215E-03 + 2 -193.4597592548 0.003498 0.129E-04 + 3 -193.4597893131 0.003530 0.110E-05 + 4 -193.4597927163 0.003539 0.136E-06 + 5 -193.4597931338 0.003543 0.173E-07 + 6 -193.4597931879 0.003546 0.243E-08 + 7 -193.4597931953 0.003548 0.321E-09 + 8 -193.4597931963 0.003549 0.380E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.975559 GB ] [ VIRT MEM : 14.951611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1171.381970 s ] [ CPU TIME: 42455.425967 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.672791 GB ] [ VIRT MEM : 14.559509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1171.415270 s ] [ CPU TIME: 42459.687583 s ] <<<<< .. + +* Energy of state 1 -193.4597931962691 +* S^2 of state 1 0.3548729604372421E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.660263 GB ] [ VIRT MEM : 14.555599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1180.019899 s ] [ CPU TIME: 42643.303458 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.666813 GB ] [ VIRT MEM : 14.549381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1180.248336 s ] [ CPU TIME: 42670.685332 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -193.4597931962691 + +.. >>>>> [ RES MEM : 4.708397 GB ] [ VIRT MEM : 14.589428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1180.366275 s ] [ CPU TIME: 42685.783127 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.709690 GB ] [ VIRT MEM : 14.589428 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1180.382815 s ] [ CPU TIME: 42687.900411 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 363044 +* Number of fragmented tasks 6405 +* Number of threads for PT2 128 +* Memory (Gb) 6.297458215057850 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.522528 0.119E-02 0.383067 0.122E-01 0.010910 0.113E-03 68.1469 + 4 -193.522189 0.862E-03 0.380748 0.849E-02 0.010859 0.909E-04 78.5513 + 5 -193.522324 0.669E-03 0.382123 0.661E-02 0.010870 0.691E-04 86.6515 + 6 -193.522835 0.789E-03 0.386429 0.716E-02 0.010924 0.837E-04 96.5385 + 7 -193.522933 0.661E-03 0.386957 0.592E-02 0.010938 0.726E-04 101.5921 + 8 -193.523247 0.658E-03 0.389592 0.571E-02 0.010974 0.744E-04 110.5527 + 9 -193.523304 0.583E-03 0.389830 0.494E-02 0.010981 0.685E-04 118.9794 + 10 -193.523087 0.574E-03 0.388696 0.473E-02 0.010938 0.740E-04 120.4811 + 11 -193.522955 0.540E-03 0.387775 0.437E-02 0.010918 0.710E-04 122.7436 + 12 -193.522752 0.539E-03 0.386170 0.430E-02 0.010894 0.719E-04 126.7585 + 13 -193.522699 0.494E-03 0.385604 0.394E-02 0.010892 0.662E-04 129.5143 + 14 -193.522710 0.464E-03 0.385216 0.373E-02 0.010904 0.610E-04 134.4672 + 15 -193.522680 0.423E-03 0.385526 0.332E-02 0.010887 0.591E-04 138.4555 + 17 -193.522977 0.470E-03 0.387530 0.361E-02 0.010934 0.659E-04 141.6104 + 18 -193.522875 0.455E-03 0.386767 0.349E-02 0.010922 0.634E-04 143.4734 + 19 -193.522847 0.424E-03 0.386876 0.325E-02 0.010910 0.595E-04 149.1631 + 20 -193.522840 0.402E-03 0.386782 0.308E-02 0.010912 0.565E-04 153.6406 + 22 -193.522643 0.391E-03 0.385025 0.301E-02 0.010892 0.548E-04 156.4513 + 23 -193.522582 0.378E-03 0.384656 0.289E-02 0.010880 0.535E-04 158.2131 + 24 -193.522595 0.366E-03 0.384938 0.277E-02 0.010878 0.521E-04 160.7763 + 25 -193.522549 0.354E-03 0.384423 0.271E-02 0.010877 0.500E-04 162.1575 + 26 -193.522622 0.348E-03 0.384988 0.266E-02 0.010887 0.492E-04 163.6983 + 27 -193.522540 0.352E-03 0.384360 0.273E-02 0.010876 0.485E-04 169.7571 + 28 -193.522506 0.341E-03 0.383976 0.266E-02 0.010874 0.468E-04 173.0525 + 29 -193.522491 0.338E-03 0.384259 0.259E-02 0.010863 0.482E-04 176.8402 + 30 -193.522438 0.330E-03 0.383813 0.254E-02 0.010856 0.471E-04 180.2971 + 31 -193.522516 0.329E-03 0.384394 0.253E-02 0.010867 0.468E-04 181.7960 + 32 -193.522505 0.320E-03 0.384352 0.244E-02 0.010865 0.462E-04 184.4192 + 33 -193.522558 0.314E-03 0.384724 0.241E-02 0.010874 0.452E-04 186.1675 + 34 -193.522592 0.303E-03 0.385079 0.235E-02 0.010877 0.429E-04 190.1900 + 36 -193.522535 0.292E-03 0.384670 0.225E-02 0.010870 0.416E-04 192.8234 + 37 -193.522434 0.302E-03 0.383896 0.232E-02 0.010856 0.428E-04 193.9259 + 38 -193.522441 0.294E-03 0.384087 0.227E-02 0.010854 0.417E-04 194.9407 + 39 -193.522410 0.288E-03 0.384289 0.221E-02 0.010841 0.413E-04 195.9906 + 40 -193.522439 0.282E-03 0.384482 0.216E-02 0.010845 0.405E-04 197.7302 + 41 -193.522466 0.272E-03 0.384641 0.212E-02 0.010849 0.384E-04 201.1305 + 42 -193.522495 0.267E-03 0.384879 0.208E-02 0.010852 0.376E-04 204.0493 + 43 -193.522486 0.261E-03 0.384809 0.203E-02 0.010851 0.367E-04 206.0670 + 45 -193.522563 0.259E-03 0.385237 0.206E-02 0.010865 0.356E-04 208.6703 + 47 -193.522553 0.262E-03 0.385030 0.209E-02 0.010866 0.355E-04 211.5652 + 49 -193.522524 0.258E-03 0.384737 0.205E-02 0.010865 0.351E-04 213.1825 + 50 -193.522498 0.252E-03 0.384402 0.200E-02 0.010865 0.345E-04 215.6148 + 51 -193.522471 0.249E-03 0.384223 0.197E-02 0.010861 0.340E-04 216.7510 + 52 -193.522471 0.244E-03 0.384195 0.193E-02 0.010862 0.333E-04 217.9485 + 54 -193.522458 0.244E-03 0.384012 0.192E-02 0.010862 0.334E-04 220.6173 + 56 -193.522458 0.235E-03 0.384025 0.185E-02 0.010863 0.323E-04 222.3071 + 58 -193.522486 0.228E-03 0.384207 0.179E-02 0.010867 0.316E-04 224.2243 + 60 -193.522392 0.230E-03 0.383562 0.180E-02 0.010853 0.319E-04 225.3476 + 61 -193.522389 0.227E-03 0.383597 0.177E-02 0.010851 0.314E-04 226.6456 + 63 -193.522379 0.228E-03 0.383383 0.176E-02 0.010852 0.318E-04 229.9221 + 67 -193.522502 0.224E-03 0.384362 0.173E-02 0.010868 0.314E-04 231.4070 + 68 -193.522511 0.221E-03 0.384404 0.171E-02 0.010870 0.310E-04 232.9356 + 69 -193.522504 0.218E-03 0.384373 0.168E-02 0.010869 0.305E-04 234.0485 + 71 -193.522426 0.219E-03 0.383795 0.169E-02 0.010858 0.308E-04 236.4599 + 74 -193.522406 0.215E-03 0.383786 0.168E-02 0.010851 0.299E-04 239.3068 + 75 -193.522423 0.213E-03 0.383896 0.166E-02 0.010854 0.296E-04 240.6741 + 77 -193.522439 0.208E-03 0.384063 0.162E-02 0.010856 0.289E-04 243.1472 + 78 -193.522407 0.206E-03 0.383866 0.159E-02 0.010850 0.290E-04 244.4220 + 79 -193.522380 0.205E-03 0.383658 0.158E-02 0.010847 0.289E-04 245.5092 + 80 -193.522346 0.206E-03 0.383371 0.159E-02 0.010843 0.288E-04 246.8660 + 82 -193.522390 0.203E-03 0.383777 0.157E-02 0.010847 0.283E-04 248.2843 + 84 -193.522387 0.198E-03 0.383785 0.154E-02 0.010847 0.276E-04 250.0996 + 85 -193.522380 0.196E-03 0.383844 0.152E-02 0.010843 0.272E-04 251.1345 + 86 -193.522399 0.195E-03 0.383968 0.151E-02 0.010846 0.271E-04 253.1840 + 87 -193.522422 0.194E-03 0.384115 0.150E-02 0.010850 0.270E-04 254.5093 + 90 -193.522448 0.191E-03 0.384297 0.147E-02 0.010853 0.266E-04 256.1709 + 91 -193.522473 0.190E-03 0.384491 0.147E-02 0.010857 0.265E-04 257.3752 + 92 -193.522478 0.187E-03 0.384541 0.144E-02 0.010857 0.261E-04 258.7575 + 93 -193.522486 0.185E-03 0.384624 0.143E-02 0.010858 0.258E-04 259.9497 + 96 -193.522444 0.182E-03 0.384301 0.140E-02 0.010852 0.254E-04 261.4853 + 97 -193.522442 0.183E-03 0.384296 0.140E-02 0.010851 0.255E-04 262.7638 + 98 -193.522432 0.181E-03 0.384228 0.139E-02 0.010850 0.253E-04 264.3533 + 101 -193.522490 0.181E-03 0.384602 0.138E-02 0.010859 0.254E-04 265.7329 + 104 -193.522484 0.182E-03 0.384615 0.138E-02 0.010857 0.255E-04 268.6785 + 105 -193.522509 0.183E-03 0.384764 0.138E-02 0.010861 0.258E-04 270.0798 + 108 -193.522502 0.180E-03 0.384688 0.136E-02 0.010861 0.256E-04 271.2855 + 110 -193.522523 0.182E-03 0.384826 0.137E-02 0.010864 0.259E-04 272.8144 + 112 -193.522507 0.180E-03 0.384753 0.135E-02 0.010861 0.256E-04 274.3350 + 113 -193.522525 0.178E-03 0.384954 0.134E-02 0.010862 0.254E-04 275.8393 + 114 -193.522540 0.177E-03 0.385064 0.133E-02 0.010864 0.253E-04 277.3351 + 115 -193.522551 0.176E-03 0.385161 0.133E-02 0.010865 0.251E-04 278.9643 + 120 -193.522595 0.171E-03 0.385384 0.128E-02 0.010873 0.245E-04 282.0915 + 123 -193.522600 0.167E-03 0.385396 0.125E-02 0.010874 0.239E-04 284.8534 + 124 -193.522614 0.166E-03 0.385508 0.124E-02 0.010876 0.237E-04 288.4946 + 127 -193.522629 0.163E-03 0.385630 0.122E-02 0.010878 0.233E-04 290.1014 + 128 -193.522628 0.162E-03 0.385602 0.121E-02 0.010878 0.231E-04 291.5608 + 131 -193.522662 0.161E-03 0.385820 0.120E-02 0.010884 0.231E-04 293.4998 + 135 -193.522664 0.155E-03 0.385860 0.117E-02 0.010884 0.220E-04 294.5380 + 136 -193.522669 0.153E-03 0.385886 0.116E-02 0.010884 0.218E-04 295.6248 + 137 -193.522680 0.153E-03 0.385976 0.115E-02 0.010886 0.217E-04 296.9207 + 138 -193.522681 0.152E-03 0.385979 0.114E-02 0.010886 0.216E-04 298.4519 + 141 -193.522683 0.147E-03 0.385985 0.111E-02 0.010887 0.209E-04 299.4981 + 142 -193.522705 0.147E-03 0.386106 0.110E-02 0.010890 0.211E-04 302.4397 + 146 -193.522737 0.147E-03 0.386312 0.110E-02 0.010896 0.211E-04 303.7251 + 147 -193.522725 0.146E-03 0.386258 0.109E-02 0.010893 0.211E-04 305.1527 + 149 -193.522699 0.143E-03 0.385990 0.106E-02 0.010892 0.209E-04 306.6036 + 151 -193.522683 0.142E-03 0.385876 0.105E-02 0.010889 0.207E-04 308.0485 + 152 -193.522690 0.141E-03 0.385910 0.105E-02 0.010890 0.206E-04 309.0777 + 153 -193.522679 0.141E-03 0.385806 0.105E-02 0.010889 0.205E-04 310.2383 + 154 -193.522673 0.140E-03 0.385754 0.104E-02 0.010889 0.204E-04 311.2628 + 155 -193.522683 0.139E-03 0.385807 0.104E-02 0.010891 0.203E-04 312.5401 + 157 -193.522674 0.141E-03 0.385720 0.105E-02 0.010889 0.203E-04 315.2143 + 160 -193.522662 0.139E-03 0.385694 0.103E-02 0.010887 0.200E-04 316.4761 + 162 -193.522659 0.138E-03 0.385672 0.103E-02 0.010887 0.200E-04 317.7207 + 163 -193.522662 0.138E-03 0.385707 0.103E-02 0.010887 0.198E-04 318.9966 + 165 -193.522624 0.136E-03 0.385411 0.102E-02 0.010882 0.196E-04 320.1412 + 168 -193.522636 0.134E-03 0.385503 0.101E-02 0.010883 0.193E-04 321.5815 + 169 -193.522624 0.134E-03 0.385426 0.100E-02 0.010882 0.192E-04 322.8574 + 171 -193.522630 0.133E-03 0.385473 0.993E-03 0.010883 0.191E-04 324.9222 + 172 -193.522639 0.132E-03 0.385524 0.990E-03 0.010884 0.190E-04 326.3410 + 174 -193.522645 0.131E-03 0.385585 0.985E-03 0.010885 0.189E-04 327.9782 + 177 -193.522654 0.130E-03 0.385604 0.976E-03 0.010887 0.188E-04 329.6969 + 181 -193.522621 0.129E-03 0.385333 0.966E-03 0.010883 0.185E-04 331.7259 + 184 -193.522610 0.128E-03 0.385273 0.962E-03 0.010881 0.183E-04 333.2781 + 186 -193.522633 0.128E-03 0.385456 0.963E-03 0.010884 0.182E-04 334.7140 + 189 -193.522616 0.126E-03 0.385306 0.954E-03 0.010881 0.180E-04 335.9549 + 191 -193.522604 0.125E-03 0.385193 0.948E-03 0.010880 0.178E-04 337.8658 + 192 -193.522597 0.125E-03 0.385136 0.945E-03 0.010879 0.177E-04 339.5546 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.088002941015952E-002 + ------- + +.. >>>>> [ RES MEM : 7.355011 GB ] [ VIRT MEM : 17.772587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1521.912715 s ] [ CPU TIME: 86170.194188 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.355011 GB ] [ VIRT MEM : 17.772587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1521.919121 s ] [ CPU TIME: 86170.200472 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9129359722018828 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.45979320 +# PT2 -0.06280508 0.00012426 +# rPT2 -0.06212911 0.00012293 +# +# E+PT2 -193.52259827 0.00012426 +# E+rPT2 -193.52192231 0.00012293 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.548729604372421E-003 + E = -193.459793196269 + Variance = 0.385123588769918 +/- 9.402589062661057E-004 + PT norm = 0.104307379461664 +/- 8.468526020832631E-005 + PT2 = -6.280507621973272E-002 +/- 1.242627198568526E-004 + rPT2 = -6.212910967919605E-002 +/- 1.229252890962333E-004 + E+PT2 = -193.522598272489 +/- 1.242627198568526E-004 + E+rPT2 = -193.521922305948 +/- 1.229252890962333E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.056963571596 + Vee = 219.342713446097 + Vecp = 0.000000000000000E+000 + T = 193.364440952186 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0712 -193.54771525 + -0.0829 -193.54320469 + -0.0963 -193.54359182 + -0.1130 -193.54358164 + -0.1344 -193.54300870 + -0.1611 -193.54220754 + -0.1944 -193.54081494 + =========== =================== + +* Number of unique alpha determinants 75368 +* Number of unique beta determinants 75378 + +.. >>>>> [ RES MEM : 4.250439 GB ] [ VIRT MEM : 14.080269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1653.782082 s ] [ CPU TIME: 86592.368980 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) 1.313766460865736 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4597931963 0.003549 0.216E-02 + 1 -193.4707717684 0.003311 0.200E-03 + 2 -193.4709891327 0.003344 0.105E-04 + 3 -193.4710168222 0.003379 0.117E-05 + 4 -193.4710205429 0.003388 0.181E-06 + 5 -193.4710211205 0.003391 0.271E-07 + 6 -193.4710212082 0.003395 0.436E-08 + 7 -193.4710212223 0.003397 0.656E-09 + 8 -193.4710212245 0.003397 0.912E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.847420 GB ] [ VIRT MEM : 14.854931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2808.701334 s ] [ CPU TIME: 88300.068441 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.241917 GB ] [ VIRT MEM : 14.072205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2808.757165 s ] [ CPU TIME: 88307.216042 s ] <<<<< .. + +* Energy of state 1 -193.4710212244688 +* S^2 of state 1 0.3397410998525572E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.229565 GB ] [ VIRT MEM : 14.072205 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2814.831518 s ] [ CPU TIME: 88438.319566 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.193565 GB ] [ VIRT MEM : 14.020885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2815.294900 s ] [ CPU TIME: 88495.858694 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -193.4710212244688 + +.. >>>>> [ RES MEM : 4.272194 GB ] [ VIRT MEM : 14.099995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2815.497551 s ] [ CPU TIME: 88521.797997 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.272194 GB ] [ VIRT MEM : 14.099995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2815.507828 s ] [ CPU TIME: 88523.113426 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 725306 +* Number of fragmented tasks 7084 +* Number of threads for PT2 128 +* Memory (Gb) 12.58537667691708 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.526684 0.397E-02 0.348214 0.250E-01 0.009382 0.646E-03 143.5487 + 4 -193.526918 0.268E-02 0.351849 0.176E-01 0.009382 0.426E-03 165.1800 + 5 -193.526969 0.203E-02 0.353337 0.134E-01 0.009365 0.324E-03 182.0107 + 6 -193.526245 0.181E-02 0.348405 0.120E-01 0.009250 0.288E-03 201.4565 + 7 -193.525887 0.156E-02 0.346406 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756.5877 + 302 -193.525696 0.125E-03 0.344948 0.947E-03 0.009167 0.176E-04 758.0100 + 305 -193.525693 0.124E-03 0.344930 0.945E-03 0.009166 0.175E-04 759.2048 + 306 -193.525697 0.124E-03 0.344954 0.942E-03 0.009167 0.174E-04 760.3333 + 307 -193.525691 0.124E-03 0.344911 0.940E-03 0.009166 0.174E-04 762.0037 + 308 -193.525687 0.123E-03 0.344880 0.938E-03 0.009166 0.174E-04 763.4840 + 310 -193.525660 0.123E-03 0.344678 0.938E-03 0.009162 0.173E-04 764.5969 + 311 -193.525671 0.123E-03 0.344766 0.939E-03 0.009163 0.173E-04 766.1329 + 312 -193.525675 0.123E-03 0.344791 0.936E-03 0.009164 0.172E-04 767.7229 + 316 -193.525671 0.122E-03 0.344776 0.927E-03 0.009163 0.170E-04 769.6897 + 317 -193.525674 0.121E-03 0.344799 0.924E-03 0.009163 0.170E-04 771.5273 + 320 -193.525657 0.121E-03 0.344692 0.921E-03 0.009161 0.170E-04 773.2599 + 322 -193.525650 0.120E-03 0.344638 0.916E-03 0.009160 0.169E-04 774.9886 + 325 -193.525651 0.119E-03 0.344637 0.908E-03 0.009160 0.167E-04 777.0223 + 328 -193.525640 0.118E-03 0.344564 0.901E-03 0.009158 0.166E-04 778.7817 + 329 -193.525641 0.118E-03 0.344569 0.898E-03 0.009159 0.165E-04 780.0857 + 331 -193.525638 0.117E-03 0.344534 0.893E-03 0.009158 0.164E-04 782.1715 + 337 -193.525605 0.117E-03 0.344296 0.888E-03 0.009154 0.164E-04 783.4793 + 338 -193.525607 0.116E-03 0.344304 0.885E-03 0.009154 0.163E-04 784.6116 + 342 -193.525598 0.115E-03 0.344246 0.879E-03 0.009152 0.162E-04 787.2167 + 346 -193.525596 0.115E-03 0.344219 0.872E-03 0.009152 0.161E-04 789.0704 + 348 -193.525596 0.114E-03 0.344207 0.869E-03 0.009153 0.160E-04 790.4417 + 350 -193.525622 0.113E-03 0.344349 0.859E-03 0.009158 0.158E-04 793.8115 + 355 -193.525640 0.112E-03 0.344488 0.853E-03 0.009160 0.157E-04 794.9200 + 357 -193.525649 0.112E-03 0.344534 0.852E-03 0.009162 0.157E-04 796.6749 + 359 -193.525646 0.111E-03 0.344511 0.847E-03 0.009161 0.156E-04 798.0211 + 361 -193.525638 0.111E-03 0.344447 0.844E-03 0.009160 0.156E-04 799.4243 + 363 -193.525635 0.110E-03 0.344442 0.840E-03 0.009159 0.155E-04 800.4728 + 365 -193.525640 0.110E-03 0.344491 0.836E-03 0.009160 0.154E-04 801.5424 + 367 -193.525650 0.110E-03 0.344564 0.837E-03 0.009161 0.155E-04 802.7168 + 369 -193.525648 0.110E-03 0.344555 0.833E-03 0.009161 0.154E-04 804.2508 + 370 -193.525650 0.109E-03 0.344552 0.831E-03 0.009161 0.154E-04 806.0236 + 372 -193.525666 0.110E-03 0.344686 0.832E-03 0.009163 0.154E-04 807.1377 + 374 -193.525663 0.109E-03 0.344676 0.828E-03 0.009163 0.153E-04 808.3744 + 375 -193.525663 0.109E-03 0.344683 0.825E-03 0.009163 0.153E-04 809.5606 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.161488215892476E-003 + ------- + +.. >>>>> [ RES MEM : 3.730965 GB ] [ VIRT MEM : 13.569817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3630.238888 s ] [ CPU TIME: 191742.026407 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.730965 GB ] [ VIRT MEM : 13.569817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3630.251114 s ] [ CPU TIME: 191742.038509 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9244720757534484 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.47102122 +# PT2 -0.05463769 0.00010822 +# rPT2 -0.05414167 0.00010724 +# +# E+PT2 -193.52565891 0.00010822 +# E+rPT2 -193.52516290 0.00010724 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.397410998525572E-003 + E = -193.471021224469 + Variance = 0.344681042165271 +/- 8.231789384562986E-004 + PT norm = 9.571566337800974E-002 +/- 7.918408773021034E-005 + PT2 = -5.463769049058289E-002 +/- 1.082209210648144E-004 + rPT2 = -5.414167219874536E-002 +/- 1.072384572028599E-004 + E+PT2 = -193.525658914959 +/- 1.082209210648144E-004 + E+rPT2 = -193.525162896668 +/- 1.072384572028599E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.056172563389 + Vee = 219.314771816613 + Vecp = 0.000000000000000E+000 + T = 193.380363545265 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0621 -193.54712877 + -0.0712 -193.54742061 + -0.0829 -193.54476969 + -0.0963 -193.54449348 + -0.1130 -193.54421205 + -0.1344 -193.54359612 + -0.1611 -193.54280782 + =========== =================== + +* Number of unique alpha determinants 127916 +* Number of unique beta determinants 127931 + +.. >>>>> [ RES MEM : 4.125126 GB ] [ VIRT MEM : 13.986053 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3974.601034 s ] [ CPU TIME: 192456.045680 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) 2.507582440972328 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4710212245 0.003397 0.185E-02 + 1 -193.4809247852 0.003124 0.891E-04 + 2 -193.4810895337 0.003117 0.576E-05 + 3 -193.4811085125 0.003130 0.101E-05 + 4 -193.4811116338 0.003128 0.156E-06 + 5 -193.4811121224 0.003127 0.293E-07 + 6 -193.4811122107 0.003129 0.516E-08 + 7 -193.4811122271 0.003130 0.870E-09 + 8 -193.4811122299 0.003131 0.129E-09 + 9 -193.4811122303 0.003131 0.181E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.378662 GB ] [ VIRT MEM : 15.520927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7445.338315 s ] [ CPU TIME: 196960.966259 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.109097 GB ] [ VIRT MEM : 13.956951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7445.446985 s ] [ CPU TIME: 196974.876501 s ] <<<<< .. + +* Energy of state 1 -193.4811122303496 +* S^2 of state 1 0.3130714186052500E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.087357 GB ] [ VIRT MEM : 13.951668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7454.948937 s ] [ CPU TIME: 197159.112083 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.026745 GB ] [ VIRT MEM : 13.874020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7455.700463 s ] [ CPU TIME: 197230.911283 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -193.4811122303496 + +.. >>>>> [ RES MEM : 4.175632 GB ] [ VIRT MEM : 14.023540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7456.177718 s ] [ CPU TIME: 197284.386030 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.175632 GB ] [ VIRT MEM : 14.023540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7456.196143 s ] [ CPU TIME: 197284.404336 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* Number of tasks 1430401 +* Number of fragmented tasks 7697 +* Number of threads for PT2 128 +* Memory (Gb) 25.16121353156865 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.529338 0.349E-03 0.313895 0.409E-03 0.007824 0.118E-03 386.5979 + 4 -193.529705 0.462E-03 0.317143 0.341E-02 0.007867 0.930E-04 451.1241 + 5 -193.529137 0.704E-03 0.313549 0.463E-02 0.007778 0.119E-03 499.5127 + 6 -193.528605 0.797E-03 0.310104 0.521E-02 0.007689 0.134E-03 553.3306 + 7 -193.528547 0.670E-03 0.309557 0.441E-02 0.007681 0.112E-03 588.5995 + 8 -193.528255 0.658E-03 0.306919 0.473E-02 0.007647 0.104E-03 646.4575 + 9 -193.528304 0.583E-03 0.306805 0.425E-02 0.007664 0.894E-04 694.1583 + 10 -193.528459 0.543E-03 0.307640 0.391E-02 0.007691 0.839E-04 705.5660 + 11 -193.528076 0.627E-03 0.305339 0.424E-02 0.007629 0.989E-04 714.2409 + 12 -193.528076 0.577E-03 0.304765 0.397E-02 0.007638 0.916E-04 737.8981 + 13 -193.527928 0.553E-03 0.303746 0.381E-02 0.007617 0.872E-04 749.0684 + 14 -193.528163 0.561E-03 0.305578 0.397E-02 0.007646 0.850E-04 778.1572 + 15 -193.528243 0.517E-03 0.306003 0.368E-02 0.007659 0.778E-04 801.2571 + 16 -193.528126 0.492E-03 0.305080 0.355E-02 0.007644 0.736E-04 806.1402 + 17 -193.528307 0.497E-03 0.306314 0.356E-02 0.007671 0.743E-04 816.1799 + 18 -193.528306 0.468E-03 0.305918 0.337E-02 0.007680 0.705E-04 827.6094 + 19 -193.528389 0.458E-03 0.306659 0.334E-02 0.007688 0.678E-04 861.0794 + 20 -193.528385 0.434E-03 0.306731 0.316E-02 0.007685 0.644E-04 895.0315 + 21 -193.528439 0.419E-03 0.307226 0.301E-02 0.007690 0.633E-04 899.9504 + 22 -193.528259 0.431E-03 0.305750 0.317E-02 0.007670 0.634E-04 910.6699 + 23 -193.528412 0.440E-03 0.307364 0.344E-02 0.007682 0.618E-04 918.5524 + 24 -193.528443 0.422E-03 0.307607 0.330E-02 0.007687 0.593E-04 935.1599 + 25 -193.528231 0.453E-03 0.306205 0.349E-02 0.007654 0.634E-04 943.5831 + 26 -193.528198 0.436E-03 0.306030 0.335E-02 0.007648 0.612E-04 949.7301 + 27 -193.528224 0.420E-03 0.306268 0.323E-02 0.007650 0.589E-04 981.2894 + 28 -193.528308 0.414E-03 0.306930 0.320E-02 0.007661 0.571E-04 1008.3442 + 29 -193.528263 0.401E-03 0.306485 0.312E-02 0.007656 0.551E-04 1023.6369 + 30 -193.528115 0.417E-03 0.305168 0.331E-02 0.007640 0.556E-04 1047.8473 + 31 -193.527985 0.424E-03 0.304296 0.332E-02 0.007620 0.576E-04 1056.2451 + 32 -193.528125 0.435E-03 0.305381 0.338E-02 0.007639 0.596E-04 1070.7088 + 33 -193.528063 0.427E-03 0.304836 0.333E-02 0.007631 0.584E-04 1078.2286 + 34 -193.528167 0.425E-03 0.305755 0.336E-02 0.007644 0.571E-04 1095.8473 + 35 -193.528165 0.412E-03 0.305816 0.326E-02 0.007641 0.555E-04 1105.0623 + 36 -193.528133 0.402E-03 0.305561 0.318E-02 0.007637 0.541E-04 1114.5547 + 37 -193.528308 0.432E-03 0.307083 0.345E-02 0.007658 0.574E-04 1120.3438 + 38 -193.528414 0.434E-03 0.307839 0.346E-02 0.007673 0.577E-04 1126.7697 + 39 -193.528440 0.424E-03 0.307958 0.337E-02 0.007677 0.564E-04 1134.8005 + 40 -193.528371 0.419E-03 0.307398 0.333E-02 0.007667 0.557E-04 1143.6977 + 41 -193.528391 0.410E-03 0.307289 0.325E-02 0.007676 0.553E-04 1158.0378 + 42 -193.528294 0.412E-03 0.306524 0.326E-02 0.007663 0.555E-04 1167.8776 + 43 -193.528399 0.416E-03 0.307138 0.325E-02 0.007681 0.572E-04 1178.8347 + 44 -193.528331 0.412E-03 0.306552 0.323E-02 0.007673 0.565E-04 1183.1645 + 45 -193.528326 0.405E-03 0.306368 0.318E-02 0.007677 0.552E-04 1189.1436 + 46 -193.528244 0.404E-03 0.305786 0.317E-02 0.007665 0.554E-04 1190.6453 + 47 -193.528252 0.396E-03 0.305883 0.310E-02 0.007666 0.542E-04 1199.7349 + 48 -193.528214 0.387E-03 0.305388 0.304E-02 0.007665 0.529E-04 1205.5973 + 49 -193.528287 0.386E-03 0.305745 0.300E-02 0.007679 0.537E-04 1213.8541 + 50 -193.528252 0.382E-03 0.305410 0.298E-02 0.007675 0.527E-04 1220.3549 + 51 -193.528248 0.374E-03 0.305304 0.292E-02 0.007676 0.517E-04 1227.8969 + 52 -193.528235 0.368E-03 0.305256 0.288E-02 0.007672 0.508E-04 1234.1635 + 53 -193.528260 0.362E-03 0.305410 0.282E-02 0.007677 0.500E-04 1235.6546 + 54 -193.528414 0.388E-03 0.306720 0.307E-02 0.007696 0.524E-04 1243.7770 + 55 -193.528343 0.389E-03 0.306278 0.306E-02 0.007684 0.528E-04 1249.2246 + 56 -193.528389 0.385E-03 0.306660 0.303E-02 0.007690 0.522E-04 1250.9965 + 58 -193.528405 0.372E-03 0.306807 0.294E-02 0.007692 0.504E-04 1259.1268 + 59 -193.528424 0.366E-03 0.306919 0.289E-02 0.007695 0.497E-04 1260.3164 + 60 -193.528422 0.360E-03 0.306769 0.285E-02 0.007698 0.489E-04 1264.0849 + 61 -193.528452 0.354E-03 0.306990 0.278E-02 0.007702 0.483E-04 1269.4391 + 62 -193.528552 0.362E-03 0.307650 0.281E-02 0.007717 0.500E-04 1274.2977 + 63 -193.528564 0.357E-03 0.307830 0.277E-02 0.007717 0.492E-04 1283.5114 + 65 -193.528623 0.353E-03 0.308180 0.271E-02 0.007727 0.495E-04 1285.4637 + 67 -193.528599 0.345E-03 0.307975 0.266E-02 0.007724 0.483E-04 1291.2871 + 68 -193.528570 0.341E-03 0.307703 0.263E-02 0.007721 0.477E-04 1295.5374 + 69 -193.528625 0.341E-03 0.308091 0.262E-02 0.007729 0.478E-04 1302.8177 + 70 -193.528659 0.338E-03 0.308354 0.260E-02 0.007734 0.473E-04 1304.8371 + 71 -193.528699 0.333E-03 0.308679 0.256E-02 0.007739 0.467E-04 1311.2548 + 72 -193.528710 0.328E-03 0.308794 0.252E-02 0.007740 0.461E-04 1312.3439 + 73 -193.528656 0.328E-03 0.308354 0.253E-02 0.007733 0.460E-04 1316.8548 + 74 -193.528618 0.326E-03 0.308074 0.251E-02 0.007728 0.456E-04 1325.6330 + 75 -193.528615 0.322E-03 0.307987 0.248E-02 0.007729 0.450E-04 1329.1179 + 76 -193.528564 0.321E-03 0.307587 0.248E-02 0.007722 0.449E-04 1331.7780 + 77 -193.528508 0.318E-03 0.307256 0.245E-02 0.007712 0.443E-04 1342.2777 + 78 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-193.528123 0.121E-03 0.304263 0.936E-03 0.007659 0.169E-04 2056.2929 + 348 -193.528098 0.120E-03 0.304097 0.930E-03 0.007656 0.166E-04 2058.0178 + 349 -193.528095 0.119E-03 0.304071 0.928E-03 0.007655 0.165E-04 2059.4441 + 350 -193.528099 0.119E-03 0.304097 0.925E-03 0.007656 0.165E-04 2063.2066 + 352 -193.528102 0.118E-03 0.304096 0.920E-03 0.007657 0.164E-04 2066.4562 + 356 -193.528115 0.118E-03 0.304192 0.914E-03 0.007659 0.163E-04 2069.1192 + 357 -193.528110 0.117E-03 0.304157 0.912E-03 0.007658 0.163E-04 2071.0528 + 358 -193.528113 0.117E-03 0.304189 0.910E-03 0.007658 0.163E-04 2072.8350 + 359 -193.528110 0.117E-03 0.304170 0.908E-03 0.007658 0.162E-04 2074.7110 + 360 -193.528115 0.117E-03 0.304221 0.907E-03 0.007658 0.162E-04 2076.0979 + 361 -193.528128 0.117E-03 0.304334 0.911E-03 0.007660 0.162E-04 2078.9653 + 363 -193.528132 0.117E-03 0.304375 0.907E-03 0.007660 0.161E-04 2081.8801 + 364 -193.528135 0.116E-03 0.304417 0.905E-03 0.007660 0.161E-04 2083.8271 + 367 -193.528130 0.116E-03 0.304374 0.904E-03 0.007660 0.161E-04 2085.6779 + 369 -193.528121 0.116E-03 0.304303 0.901E-03 0.007658 0.161E-04 2087.8091 + 370 -193.528114 0.116E-03 0.304247 0.900E-03 0.007657 0.161E-04 2089.6259 + 371 -193.528123 0.116E-03 0.304292 0.899E-03 0.007659 0.161E-04 2092.1782 + 372 -193.528121 0.115E-03 0.304280 0.896E-03 0.007659 0.160E-04 2095.1249 + 374 -193.528121 0.115E-03 0.304280 0.892E-03 0.007659 0.160E-04 2098.0972 + 377 -193.528119 0.114E-03 0.304259 0.886E-03 0.007659 0.158E-04 2099.8993 + 378 -193.528126 0.114E-03 0.304337 0.886E-03 0.007659 0.158E-04 2102.5177 + 379 -193.528138 0.114E-03 0.304410 0.887E-03 0.007661 0.158E-04 2105.6004 + 380 -193.528132 0.114E-03 0.304354 0.886E-03 0.007660 0.158E-04 2107.3264 + 381 -193.528137 0.114E-03 0.304395 0.885E-03 0.007661 0.158E-04 2109.6103 + 384 -193.528133 0.113E-03 0.304376 0.880E-03 0.007660 0.157E-04 2113.0081 + 386 -193.528134 0.113E-03 0.304400 0.876E-03 0.007660 0.156E-04 2115.9445 + 387 -193.528131 0.112E-03 0.304390 0.874E-03 0.007660 0.156E-04 2118.3521 + 388 -193.528129 0.112E-03 0.304364 0.872E-03 0.007660 0.156E-04 2120.8148 + 390 -193.528126 0.112E-03 0.304337 0.869E-03 0.007659 0.155E-04 2123.1500 + 392 -193.528130 0.111E-03 0.304367 0.865E-03 0.007660 0.154E-04 2124.6776 + 393 -193.528135 0.111E-03 0.304407 0.864E-03 0.007660 0.154E-04 2125.7729 + 394 -193.528140 0.111E-03 0.304455 0.863E-03 0.007661 0.154E-04 2128.5211 + 395 -193.528138 0.111E-03 0.304450 0.861E-03 0.007660 0.154E-04 2131.1083 + 397 -193.528135 0.110E-03 0.304425 0.857E-03 0.007660 0.153E-04 2132.7597 + 398 -193.528125 0.110E-03 0.304354 0.858E-03 0.007658 0.153E-04 2134.0592 + 401 -193.528118 0.110E-03 0.304307 0.852E-03 0.007657 0.152E-04 2136.7767 + 402 -193.528129 0.110E-03 0.304370 0.852E-03 0.007659 0.153E-04 2138.6358 + 403 -193.528135 0.110E-03 0.304416 0.851E-03 0.007660 0.153E-04 2141.1846 + 405 -193.528120 0.109E-03 0.304336 0.850E-03 0.007657 0.152E-04 2143.7357 + 406 -193.528114 0.109E-03 0.304291 0.849E-03 0.007657 0.152E-04 2145.6985 + 407 -193.528114 0.109E-03 0.304295 0.847E-03 0.007656 0.151E-04 2149.7524 + 411 -193.528097 0.109E-03 0.304178 0.843E-03 0.007654 0.151E-04 2152.5670 + 414 -193.528099 0.108E-03 0.304196 0.842E-03 0.007654 0.150E-04 2153.6092 + 415 -193.528099 0.108E-03 0.304200 0.839E-03 0.007654 0.150E-04 2155.8201 + 418 -193.528099 0.107E-03 0.304208 0.834E-03 0.007654 0.149E-04 2159.6571 + 421 -193.528105 0.108E-03 0.304261 0.833E-03 0.007655 0.149E-04 2163.4897 + 422 -193.528100 0.107E-03 0.304215 0.833E-03 0.007654 0.149E-04 2166.0132 + 423 -193.528099 0.107E-03 0.304209 0.831E-03 0.007654 0.149E-04 2167.9232 + 425 -193.528111 0.107E-03 0.304293 0.829E-03 0.007655 0.149E-04 2169.3168 + 427 -193.528118 0.107E-03 0.304340 0.826E-03 0.007657 0.148E-04 2171.9929 + 428 -193.528111 0.107E-03 0.304285 0.826E-03 0.007656 0.148E-04 2173.6850 + 430 -193.528114 0.106E-03 0.304315 0.824E-03 0.007656 0.148E-04 2176.1938 + 432 -193.528108 0.106E-03 0.304268 0.821E-03 0.007655 0.147E-04 2178.3346 + 433 -193.528114 0.106E-03 0.304309 0.820E-03 0.007656 0.147E-04 2180.1866 + 436 -193.528108 0.105E-03 0.304250 0.816E-03 0.007656 0.146E-04 2181.4852 + 437 -193.528106 0.105E-03 0.304230 0.814E-03 0.007655 0.146E-04 2182.8799 + 439 -193.528089 0.103E-03 0.304124 0.798E-03 0.007652 0.142E-04 2186.4073 + 441 -193.528082 0.102E-03 0.304081 0.796E-03 0.007651 0.142E-04 2188.7981 + 442 -193.528082 0.102E-03 0.304081 0.795E-03 0.007651 0.141E-04 2191.3561 + 445 -193.528089 0.102E-03 0.304130 0.791E-03 0.007652 0.141E-04 2193.1121 + 446 -193.528097 0.102E-03 0.304195 0.792E-03 0.007653 0.141E-04 2194.2095 + 448 -193.528099 0.102E-03 0.304223 0.789E-03 0.007654 0.140E-04 2195.4167 + 450 -193.528106 0.102E-03 0.304266 0.789E-03 0.007655 0.141E-04 2199.3654 + 454 -193.528098 0.101E-03 0.304229 0.785E-03 0.007653 0.140E-04 2204.6985 + 457 -193.528093 0.101E-03 0.304190 0.782E-03 0.007652 0.139E-04 2207.1564 + 459 -193.528097 0.101E-03 0.304238 0.783E-03 0.007653 0.139E-04 2208.7159 + 462 -193.528103 0.100E-03 0.304296 0.780E-03 0.007653 0.139E-04 2211.2343 + 463 -193.528107 0.100E-03 0.304334 0.779E-03 0.007654 0.139E-04 2213.1712 + 467 -193.528100 0.100E-03 0.304268 0.778E-03 0.007653 0.138E-04 2214.7033 + 469 -193.528087 0.995E-04 0.304214 0.774E-03 0.007650 0.137E-04 2216.1390 + 472 -193.528077 0.991E-04 0.304131 0.772E-03 0.007649 0.137E-04 2217.3759 + 473 -193.528089 0.997E-04 0.304236 0.778E-03 0.007651 0.137E-04 2219.4582 + 474 -193.528094 0.996E-04 0.304272 0.777E-03 0.007651 0.137E-04 2221.0934 + 475 -193.528093 0.994E-04 0.304271 0.775E-03 0.007651 0.137E-04 2222.5358 + 477 -193.528099 0.991E-04 0.304310 0.773E-03 0.007652 0.136E-04 2224.3449 + 480 -193.528095 0.985E-04 0.304281 0.768E-03 0.007651 0.136E-04 2226.3926 + 481 -193.528096 0.983E-04 0.304296 0.767E-03 0.007652 0.135E-04 2228.9604 + 482 -193.528097 0.981E-04 0.304298 0.765E-03 0.007652 0.135E-04 2232.0307 + 485 -193.528106 0.979E-04 0.304362 0.763E-03 0.007653 0.135E-04 2233.3205 + 487 -193.528117 0.979E-04 0.304446 0.763E-03 0.007654 0.135E-04 2236.0429 + 489 -193.528119 0.977E-04 0.304455 0.761E-03 0.007655 0.134E-04 2238.6725 + 490 -193.528116 0.975E-04 0.304427 0.760E-03 0.007654 0.134E-04 2239.9960 + 492 -193.528105 0.974E-04 0.304342 0.759E-03 0.007653 0.134E-04 2241.8529 + 493 -193.528107 0.973E-04 0.304361 0.758E-03 0.007653 0.134E-04 2243.6821 + 495 -193.528106 0.970E-04 0.304348 0.756E-03 0.007653 0.133E-04 2245.4349 + 496 -193.528108 0.968E-04 0.304376 0.755E-03 0.007653 0.133E-04 2246.5592 + 497 -193.528111 0.967E-04 0.304401 0.754E-03 0.007654 0.133E-04 2248.9119 + 502 -193.528133 0.947E-04 0.304563 0.737E-03 0.007657 0.131E-04 2250.8212 + 504 -193.528133 0.943E-04 0.304575 0.734E-03 0.007657 0.130E-04 2251.9917 + 507 -193.528123 0.942E-04 0.304503 0.733E-03 0.007655 0.130E-04 2254.6666 + 511 -193.528140 0.941E-04 0.304617 0.731E-03 0.007658 0.130E-04 2257.7037 + 515 -193.528142 0.937E-04 0.304632 0.728E-03 0.007658 0.129E-04 2259.8214 + 516 -193.528135 0.938E-04 0.304578 0.729E-03 0.007657 0.130E-04 2262.2466 + 518 -193.528133 0.934E-04 0.304569 0.726E-03 0.007657 0.129E-04 2263.4075 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.656307497154497E-003 + ------- + +.. >>>>> [ RES MEM : 3.741749 GB ] [ VIRT MEM : 13.699593 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9727.331916 s ] [ CPU TIME: 485913.000559 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.741760 GB ] [ VIRT MEM : 13.699593 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9727.355942 s ] [ CPU TIME: 485913.024413 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9351454122538979 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.48111223 +# PT2 -0.04701702 0.00009335 +# rPT2 -0.04665978 0.00009265 +# +# E+PT2 -193.52812925 0.00009335 +# E+rPT2 -193.52777201 0.00009265 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 3.130714186052500E-003 + E = -193.481112230350 + Variance = 0.304533088804947 +/- 7.254702247736871E-004 + PT norm = 8.750032855455171E-002 +/- 7.366626084036464E-005 + PT2 = -4.701701887268778E-002 +/- 9.335495985035913E-005 + rPT2 = -4.665977727015870E-002 +/- 9.264563637004054E-005 + E+PT2 = -193.528129249222 +/- 9.335495985035913E-005 + E+rPT2 = -193.527772007620 +/- 9.264563637004054E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.055399642688 + Vee = 219.289285158799 + Vecp = 0.000000000000000E+000 + T = 193.394986276496 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0541 -193.54404336 + -0.0621 -193.54550654 + -0.0712 -193.54630447 + -0.0829 -193.54494257 + -0.0963 -193.54469312 + -0.1130 -193.54442635 + -0.1344 -193.54388608 + =========== =================== + +* Number of unique alpha determinants 215461 +* Number of unique beta determinants 215461 + +.. >>>>> [ RES MEM : 4.292835 GB ] [ VIRT MEM : 14.220207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10704.703411 s ] [ CPU TIME: 487318.761392 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) 4.802959136664867 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4811122304 0.003131 0.160E-02 + 1 -193.4900554708 0.002821 0.122E-03 + 2 -193.4902230608 0.002820 0.665E-05 + 3 -193.4902443081 0.002838 0.110E-05 + 4 -193.4902481685 0.002835 0.218E-06 + 5 -193.4902489106 0.002832 0.449E-07 + 6 -193.4902490598 0.002832 0.925E-08 + 7 -193.4902490900 0.002833 0.167E-08 + 8 -193.4902490956 0.002833 0.278E-09 + 9 -193.4902490965 0.002833 0.476E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.259930 GB ] [ VIRT MEM : 17.765987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20485.912605 s ] [ CPU TIME: 499151.646536 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.720943 GB ] [ VIRT MEM : 14.639511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20486.121116 s ] [ CPU TIME: 499169.462234 s ] <<<<< .. + +* Energy of state 1 -193.4902490965143 +* S^2 of state 1 0.2833257676706018E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.705696 GB ] [ VIRT MEM : 14.639511 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20505.925691 s ] [ CPU TIME: 499445.257240 s ] <<<<< .. + +* Number of generators 2621430 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.270622 GB ] [ VIRT MEM : 14.194466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20507.545996 s ] [ CPU TIME: 499537.412988 s ] <<<<< .. + +* Number of selectors 2621430 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -193.4902490965143 + +.. >>>>> [ RES MEM : 4.661812 GB ] [ VIRT MEM : 14.586079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20508.557845 s ] [ CPU TIME: 499632.130848 s ] <<<<< .. + +* Number of generators 2621430 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.661812 GB ] [ VIRT MEM : 14.586079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20508.605366 s ] [ CPU TIME: 499632.178243 s ] <<<<< .. + +* Number of selectors 2621430 +* pt2_n_tasks_max 263 +* Number of tasks 2833801 +* Number of fragmented tasks 8263 +* Number of threads for PT2 128 +* Memory (Gb) 41.86586033590138 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.530861 0.193E-02 0.265515 0.177E-01 0.006505 0.199E-03 1926.1020 + 4 -193.531292 0.140E-02 0.271493 0.138E-01 0.006518 0.135E-03 2270.9243 + 5 -193.531096 0.108E-02 0.270107 0.105E-01 0.006491 0.106E-03 2570.2628 + 6 -193.531066 0.867E-03 0.269872 0.848E-02 0.006487 0.856E-04 2856.6105 + 7 -193.531472 0.845E-03 0.273174 0.792E-02 0.006534 0.880E-04 3051.7567 + 8 -193.530992 0.881E-03 0.269723 0.777E-02 0.006464 0.103E-03 3345.4217 + 9 -193.530660 0.847E-03 0.267350 0.725E-02 0.006417 0.103E-03 3597.0526 + 10 -193.530407 0.798E-03 0.265247 0.678E-02 0.006387 0.976E-04 3639.9068 + 11 -193.530248 0.734E-03 0.264441 0.617E-02 0.006355 0.929E-04 3687.6547 + 12 -193.530344 0.670E-03 0.265188 0.563E-02 0.006370 0.853E-04 3828.0221 + 13 -193.530094 0.661E-03 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-193.530657 0.929E-04 0.268878 0.738E-03 0.006393 0.125E-04 11606.1561 + 620 -193.530659 0.927E-04 0.268900 0.737E-03 0.006393 0.125E-04 11607.3919 + 621 -193.530655 0.927E-04 0.268870 0.736E-03 0.006393 0.125E-04 11612.8977 + 622 -193.530656 0.925E-04 0.268872 0.735E-03 0.006393 0.124E-04 11616.3782 + 623 -193.530656 0.924E-04 0.268876 0.734E-03 0.006393 0.124E-04 11620.1876 + 624 -193.530649 0.925E-04 0.268821 0.735E-03 0.006392 0.124E-04 11627.5517 + 625 -193.530647 0.924E-04 0.268805 0.734E-03 0.006392 0.124E-04 11631.9842 + 626 -193.530649 0.923E-04 0.268834 0.733E-03 0.006392 0.124E-04 11636.8156 + 627 -193.530654 0.922E-04 0.268862 0.733E-03 0.006393 0.124E-04 11643.4384 + 628 -193.530653 0.921E-04 0.268850 0.732E-03 0.006393 0.124E-04 11645.4192 + 629 -193.530652 0.920E-04 0.268851 0.730E-03 0.006392 0.124E-04 11647.1856 + 630 -193.530655 0.919E-04 0.268880 0.730E-03 0.006393 0.124E-04 11653.6300 + 632 -193.530658 0.919E-04 0.268896 0.730E-03 0.006393 0.124E-04 11656.9184 + 633 -193.530660 0.918E-04 0.268923 0.730E-03 0.006393 0.123E-04 11661.7007 + 634 -193.530669 0.921E-04 0.268999 0.732E-03 0.006395 0.124E-04 11667.6312 + 636 -193.530658 0.922E-04 0.268912 0.733E-03 0.006393 0.124E-04 11669.0143 + 637 -193.530661 0.921E-04 0.268935 0.732E-03 0.006393 0.124E-04 11674.2218 + 638 -193.530663 0.920E-04 0.268949 0.731E-03 0.006394 0.124E-04 11683.5377 + 639 -193.530652 0.916E-04 0.268880 0.728E-03 0.006392 0.123E-04 11690.9017 + 640 -193.530647 0.916E-04 0.268847 0.728E-03 0.006391 0.123E-04 11696.1182 + 642 -193.530649 0.913E-04 0.268860 0.726E-03 0.006391 0.123E-04 11700.3661 + 643 -193.530645 0.913E-04 0.268833 0.725E-03 0.006391 0.123E-04 11704.6128 + 644 -193.530644 0.911E-04 0.268819 0.724E-03 0.006391 0.123E-04 11711.9111 + 645 -193.530646 0.910E-04 0.268835 0.723E-03 0.006391 0.122E-04 11716.9454 + 647 -193.530644 0.908E-04 0.268822 0.721E-03 0.006391 0.122E-04 11720.4199 + 648 -193.530645 0.906E-04 0.268836 0.720E-03 0.006391 0.122E-04 11726.9544 + 651 -193.530651 0.904E-04 0.268873 0.718E-03 0.006392 0.122E-04 11730.8683 + 652 -193.530648 0.903E-04 0.268844 0.718E-03 0.006391 0.121E-04 11735.2818 + 654 -193.530658 0.903E-04 0.268920 0.718E-03 0.006393 0.122E-04 11740.9554 + 656 -193.530654 0.902E-04 0.268894 0.716E-03 0.006392 0.121E-04 11744.9241 + 657 -193.530654 0.900E-04 0.268890 0.715E-03 0.006392 0.121E-04 11757.1734 + 661 -193.530667 0.900E-04 0.268991 0.714E-03 0.006394 0.121E-04 11766.8537 + 662 -193.530668 0.899E-04 0.268985 0.713E-03 0.006394 0.121E-04 11771.0908 + 663 -193.530668 0.897E-04 0.268993 0.712E-03 0.006394 0.121E-04 11775.4100 + 664 -193.530667 0.896E-04 0.268986 0.711E-03 0.006394 0.121E-04 11779.3893 + 665 -193.530669 0.895E-04 0.268992 0.710E-03 0.006395 0.121E-04 11784.3831 + 666 -193.530676 0.896E-04 0.269045 0.711E-03 0.006396 0.121E-04 11787.1139 + 667 -193.530675 0.895E-04 0.269036 0.710E-03 0.006396 0.121E-04 11788.9685 + 668 -193.530679 0.894E-04 0.269054 0.709E-03 0.006396 0.121E-04 11791.7494 + 669 -193.530675 0.894E-04 0.269025 0.709E-03 0.006396 0.121E-04 11799.2028 + 670 -193.530673 0.893E-04 0.269010 0.708E-03 0.006395 0.120E-04 11802.2635 + 671 -193.530672 0.891E-04 0.269006 0.707E-03 0.006395 0.120E-04 11803.4810 + 672 -193.530669 0.891E-04 0.268979 0.706E-03 0.006395 0.120E-04 11813.8141 + 675 -193.530658 0.890E-04 0.268899 0.705E-03 0.006393 0.120E-04 11816.7349 + 676 -193.530662 0.890E-04 0.268930 0.705E-03 0.006394 0.120E-04 11818.4751 + 677 -193.530662 0.888E-04 0.268930 0.704E-03 0.006394 0.120E-04 11821.6292 + 678 -193.530666 0.888E-04 0.268960 0.703E-03 0.006394 0.120E-04 11828.8040 + 680 -193.530668 0.885E-04 0.268979 0.702E-03 0.006394 0.119E-04 11831.4585 + 681 -193.530667 0.884E-04 0.268967 0.701E-03 0.006394 0.119E-04 11838.0966 + 682 -193.530666 0.883E-04 0.268965 0.700E-03 0.006394 0.119E-04 11846.7373 + 683 -193.530671 0.883E-04 0.268999 0.699E-03 0.006395 0.119E-04 11851.0442 + 684 -193.530673 0.882E-04 0.269016 0.699E-03 0.006395 0.119E-04 11859.3550 + 685 -193.530671 0.881E-04 0.268995 0.698E-03 0.006395 0.119E-04 11864.9051 + 686 -193.530667 0.880E-04 0.268973 0.697E-03 0.006394 0.119E-04 11870.0109 + 687 -193.530670 0.879E-04 0.268987 0.696E-03 0.006395 0.119E-04 11872.1525 + 689 -193.530672 0.878E-04 0.269003 0.695E-03 0.006395 0.118E-04 11874.6945 + 690 -193.530668 0.877E-04 0.268980 0.695E-03 0.006395 0.118E-04 11878.5066 + 691 -193.530666 0.876E-04 0.268968 0.694E-03 0.006394 0.118E-04 11883.9019 + 693 -193.530671 0.875E-04 0.269010 0.693E-03 0.006395 0.118E-04 11886.1056 + 694 -193.530668 0.875E-04 0.268984 0.693E-03 0.006394 0.118E-04 11888.6982 + 695 -193.530664 0.874E-04 0.268950 0.692E-03 0.006394 0.118E-04 11893.8235 + 696 -193.530665 0.873E-04 0.268954 0.692E-03 0.006394 0.118E-04 11899.2473 + 698 -193.530667 0.871E-04 0.268973 0.690E-03 0.006394 0.117E-04 11900.6228 + 699 -193.530669 0.870E-04 0.268981 0.689E-03 0.006395 0.117E-04 11901.7360 + 700 -193.530664 0.870E-04 0.268939 0.690E-03 0.006394 0.117E-04 11906.1648 + 701 -193.530657 0.871E-04 0.268890 0.690E-03 0.006393 0.118E-04 11914.3388 + 703 -193.530671 0.863E-04 0.268990 0.684E-03 0.006395 0.116E-04 11916.3928 + 704 -193.530674 0.863E-04 0.269006 0.684E-03 0.006395 0.116E-04 11918.8181 + 705 -193.530671 0.862E-04 0.268984 0.683E-03 0.006395 0.116E-04 11921.3165 + 706 -193.530672 0.860E-04 0.268983 0.682E-03 0.006395 0.116E-04 11927.8331 + 707 -193.530673 0.859E-04 0.268985 0.681E-03 0.006396 0.116E-04 11930.3527 + 708 -193.530667 0.860E-04 0.268939 0.682E-03 0.006395 0.116E-04 11933.7524 + 709 -193.530673 0.861E-04 0.268977 0.682E-03 0.006396 0.116E-04 11942.4776 + 710 -193.530671 0.860E-04 0.268966 0.681E-03 0.006395 0.116E-04 11947.4299 + 711 -193.530675 0.860E-04 0.268992 0.680E-03 0.006396 0.116E-04 11952.1490 + 712 -193.530679 0.859E-04 0.269021 0.680E-03 0.006397 0.116E-04 11958.0826 + 713 -193.530674 0.860E-04 0.268980 0.680E-03 0.006396 0.116E-04 11961.4728 + 714 -193.530669 0.860E-04 0.268945 0.680E-03 0.006395 0.116E-04 11965.8422 + 716 -193.530668 0.858E-04 0.268932 0.679E-03 0.006395 0.116E-04 11972.2647 + 718 -193.530670 0.856E-04 0.268958 0.677E-03 0.006395 0.115E-04 11980.7861 + 719 -193.530672 0.855E-04 0.268979 0.676E-03 0.006395 0.115E-04 11987.7385 + 720 -193.530670 0.854E-04 0.268963 0.676E-03 0.006395 0.115E-04 11991.5227 + 722 -193.530672 0.852E-04 0.268980 0.674E-03 0.006395 0.115E-04 12001.5695 + 725 -193.530667 0.849E-04 0.268957 0.671E-03 0.006395 0.115E-04 12005.2895 + 726 -193.530666 0.847E-04 0.268938 0.671E-03 0.006394 0.114E-04 12010.8216 + 727 -193.530663 0.847E-04 0.268918 0.670E-03 0.006394 0.114E-04 12016.5836 + 731 -193.530659 0.843E-04 0.268863 0.667E-03 0.006394 0.114E-04 12018.2232 + 733 -193.530655 0.841E-04 0.268830 0.666E-03 0.006393 0.114E-04 12020.5207 + 734 -193.530652 0.841E-04 0.268810 0.665E-03 0.006393 0.113E-04 12033.9312 + 738 -193.530651 0.839E-04 0.268790 0.664E-03 0.006393 0.113E-04 12037.5063 + 739 -193.530652 0.838E-04 0.268786 0.663E-03 0.006393 0.113E-04 12042.7131 + 740 -193.530654 0.837E-04 0.268808 0.663E-03 0.006394 0.113E-04 12048.4488 + 741 -193.530651 0.836E-04 0.268783 0.662E-03 0.006393 0.113E-04 12051.3446 + 742 -193.530648 0.836E-04 0.268757 0.662E-03 0.006393 0.113E-04 12053.2325 + 743 -193.530646 0.835E-04 0.268740 0.661E-03 0.006393 0.113E-04 12056.4263 + 744 -193.530648 0.834E-04 0.268752 0.660E-03 0.006393 0.112E-04 12062.9497 + 745 -193.530648 0.832E-04 0.268761 0.660E-03 0.006393 0.112E-04 12064.8783 + 746 -193.530649 0.831E-04 0.268767 0.659E-03 0.006393 0.112E-04 12076.0959 + 747 -193.530655 0.832E-04 0.268810 0.659E-03 0.006394 0.112E-04 12081.7465 + 748 -193.530650 0.832E-04 0.268776 0.659E-03 0.006393 0.112E-04 12085.9574 + 749 -193.530655 0.832E-04 0.268804 0.659E-03 0.006394 0.112E-04 12089.7475 + 752 -193.530652 0.830E-04 0.268789 0.657E-03 0.006393 0.112E-04 12093.6426 + 753 -193.530651 0.829E-04 0.268785 0.656E-03 0.006393 0.112E-04 12094.8447 + 754 -193.530651 0.827E-04 0.268780 0.655E-03 0.006393 0.112E-04 12096.4693 + 755 -193.530652 0.827E-04 0.268798 0.654E-03 0.006393 0.112E-04 12104.7824 + 758 -193.530668 0.830E-04 0.268933 0.658E-03 0.006395 0.112E-04 12107.7045 + 759 -193.530666 0.829E-04 0.268916 0.657E-03 0.006395 0.112E-04 12111.3205 + 760 -193.530668 0.828E-04 0.268935 0.656E-03 0.006395 0.112E-04 12119.1183 + 762 -193.530664 0.827E-04 0.268897 0.655E-03 0.006395 0.111E-04 12120.5318 + 763 -193.530665 0.826E-04 0.268904 0.655E-03 0.006395 0.111E-04 12123.0264 + 764 -193.530661 0.826E-04 0.268877 0.654E-03 0.006394 0.111E-04 12126.0027 + 765 -193.530659 0.825E-04 0.268860 0.654E-03 0.006394 0.111E-04 12132.8659 + 767 -193.530694 0.817E-04 0.269091 0.648E-03 0.006399 0.110E-04 12134.2947 + 768 -193.530695 0.816E-04 0.269095 0.647E-03 0.006399 0.110E-04 12139.9678 + 769 -193.530697 0.815E-04 0.269111 0.647E-03 0.006400 0.110E-04 12146.8074 + 770 -193.530695 0.814E-04 0.269095 0.646E-03 0.006400 0.110E-04 12149.7877 + 772 -193.530689 0.813E-04 0.269054 0.645E-03 0.006399 0.109E-04 12161.1659 + 775 -193.530697 0.813E-04 0.269107 0.644E-03 0.006400 0.110E-04 12169.2776 + 776 -193.530697 0.812E-04 0.269106 0.643E-03 0.006400 0.109E-04 12174.3260 + 779 -193.530697 0.810E-04 0.269099 0.642E-03 0.006400 0.109E-04 12176.1197 + 780 -193.530695 0.809E-04 0.269084 0.641E-03 0.006400 0.109E-04 12179.5295 + 781 -193.530696 0.808E-04 0.269096 0.640E-03 0.006400 0.109E-04 12182.5359 + 782 -193.530694 0.807E-04 0.269074 0.640E-03 0.006400 0.109E-04 12188.7147 + 785 -193.530696 0.805E-04 0.269106 0.638E-03 0.006400 0.108E-04 12190.7920 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.399596994520815E-003 + ------- + +.. >>>>> [ RES MEM : 5.573326 GB ] [ VIRT MEM : 15.578091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32710.162895 s ] [ CPU TIME: 2055592.839623 s ] <<<<< .. + +* Number of generators 2621430 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.612198 GB ] [ VIRT MEM : 15.618137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32710.224644 s ] [ CPU TIME: 2055592.900429 s ] <<<<< .. + +* Number of selectors 2621430 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9443450057262627 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.49024910 +# PT2 -0.04044672 0.00008046 +# rPT2 -0.04018952 0.00007995 +# +# E+PT2 -193.53069581 0.00008046 +# E+rPT2 -193.53043862 0.00007995 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 2.833257676706018E-003 + E = -193.490249096514 + Variance = 0.269106327704837 +/- 6.377474129812688E-004 + PT norm = 7.999748117610213E-002 +/- 6.778397930614992E-005 + PT2 = -4.044671609878382E-002 +/- 8.046087035819654E-005 + rPT2 = -4.018951937140335E-002 +/- 7.994922752203228E-005 + E+PT2 = -193.530695812613 +/- 8.046087035819654E-005 + E+rPT2 = -193.530438615886 +/- 7.994922752203228E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.055489379914 + Vee = 219.266441112067 + Vecp = 0.000000000000000E+000 + T = 193.408783194290 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0467 -193.54700205 + -0.0541 -193.54552636 + -0.0621 -193.54582597 + -0.0712 -193.54624536 + -0.0829 -193.54529969 + -0.0963 -193.54502072 + -0.1130 -193.54473457 + =========== =================== + +* Number of unique alpha determinants 361268 +* Number of unique beta determinants 361259 + +.. >>>>> [ RES MEM : 6.771557 GB ] [ VIRT MEM : 16.805557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35759.685180 s ] [ CPU TIME: 2059399.770896 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) 9.240165460854769 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4902490965 0.002833 0.140E-02 + 1 -193.4983564898 0.002507 0.103E-03 + 2 -193.4985119999 0.002511 0.535E-05 + 3 -193.4985305796 0.002527 0.981E-06 + 4 -193.4985340574 0.002525 0.212E-06 + 5 -193.4985347563 0.002521 0.439E-07 + 6 -193.4985349056 0.002521 0.935E-08 + 7 -193.4985349376 0.002522 0.193E-08 + 8 -193.4985349442 0.002522 0.364E-09 + 9 -193.4985349455 0.002522 0.654E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.542210 GB ] [ VIRT MEM : 22.689472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66085.906996 s ] [ CPU TIME: 2093202.018508 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.307938 GB ] [ VIRT MEM : 16.281254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66086.338947 s ] [ CPU TIME: 2093215.819990 s ] <<<<< .. + +* Energy of state 1 -193.4985349454577 +* S^2 of state 1 0.2522393419496539E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 6.290817 GB ] [ VIRT MEM : 16.281254 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66164.425541 s ] [ CPU TIME: 2093510.651312 s ] <<<<< .. + +* Number of generators 5242874 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.417236 GB ] [ VIRT MEM : 16.415928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66167.138135 s ] [ CPU TIME: 2093636.859244 s ] <<<<< .. + +* Number of selectors 5242874 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -193.4985349454577 + +.. >>>>> [ RES MEM : 7.120564 GB ] [ VIRT MEM : 17.120529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66169.630208 s ] [ CPU TIME: 2093855.987814 s ] <<<<< .. + +* Number of generators 5242874 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.120564 GB ] [ VIRT MEM : 17.120529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66169.697059 s ] [ CPU TIME: 2093856.054544 s ] <<<<< .. + +* Number of selectors 5242874 +* pt2_n_tasks_max 525 +* Number of tasks 5618317 +* Number of fragmented tasks 8944 +* Number of threads for PT2 128 +* Memory (Gb) 42.16907553367317 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.533071 0.568E-03 0.234110 0.410E-02 0.005346 0.118E-03 4353.0834 + 4 -193.532868 0.431E-03 0.233878 0.265E-02 0.005292 0.996E-04 5153.3022 + 5 -193.532837 0.329E-03 0.234181 0.204E-02 0.005281 0.764E-04 5783.7685 + 6 -193.532838 0.265E-03 0.233949 0.166E-02 0.005287 0.618E-04 6493.6806 + 7 -193.532853 0.222E-03 0.234774 0.164E-02 0.005276 0.529E-04 7037.3339 + 8 -193.533206 0.413E-03 0.238071 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31091.4777 + 1185 -193.533202 0.716E-04 0.237096 0.576E-03 0.005331 0.950E-05 31105.4876 + 1188 -193.533198 0.715E-04 0.237071 0.575E-03 0.005330 0.949E-05 31115.1401 + 1189 -193.533195 0.715E-04 0.237047 0.575E-03 0.005330 0.949E-05 31119.6934 + 1190 -193.533196 0.714E-04 0.237050 0.575E-03 0.005330 0.948E-05 31129.9910 + 1192 -193.533197 0.714E-04 0.237071 0.574E-03 0.005330 0.947E-05 31137.7574 + 1193 -193.533201 0.714E-04 0.237106 0.575E-03 0.005330 0.947E-05 31144.4548 + 1194 -193.533201 0.714E-04 0.237106 0.574E-03 0.005330 0.946E-05 31155.0402 + 1196 -193.533201 0.713E-04 0.237117 0.574E-03 0.005330 0.945E-05 31157.5000 + 1197 -193.533201 0.712E-04 0.237115 0.574E-03 0.005330 0.944E-05 31160.4961 + 1198 -193.533202 0.712E-04 0.237123 0.573E-03 0.005330 0.944E-05 31164.8097 + 1199 -193.533201 0.711E-04 0.237117 0.573E-03 0.005330 0.943E-05 31171.4915 + 1200 -193.533202 0.710E-04 0.237125 0.572E-03 0.005330 0.942E-05 31178.3153 + 1201 -193.533202 0.710E-04 0.237132 0.572E-03 0.005330 0.941E-05 31180.2716 + 1202 -193.533201 0.709E-04 0.237124 0.571E-03 0.005330 0.941E-05 31185.1346 + 1203 -193.533199 0.709E-04 0.237110 0.571E-03 0.005330 0.941E-05 31194.6150 + 1204 -193.533205 0.711E-04 0.237163 0.573E-03 0.005330 0.942E-05 31200.4791 + 1206 -193.533206 0.710E-04 0.237172 0.572E-03 0.005331 0.941E-05 31206.9165 + 1207 -193.533207 0.709E-04 0.237184 0.572E-03 0.005331 0.940E-05 31213.1659 + 1208 -193.533203 0.711E-04 0.237145 0.573E-03 0.005330 0.941E-05 31224.4724 + 1211 -193.533201 0.709E-04 0.237127 0.572E-03 0.005330 0.939E-05 31229.6946 + 1213 -193.533197 0.708E-04 0.237102 0.571E-03 0.005329 0.938E-05 31232.6100 + 1214 -193.533199 0.708E-04 0.237117 0.571E-03 0.005329 0.938E-05 31239.7926 + 1215 -193.533198 0.707E-04 0.237112 0.570E-03 0.005329 0.937E-05 31247.5295 + 1216 -193.533196 0.707E-04 0.237095 0.570E-03 0.005329 0.937E-05 31252.2368 + 1217 -193.533196 0.706E-04 0.237100 0.570E-03 0.005329 0.936E-05 31256.8050 + 1218 -193.533197 0.706E-04 0.237114 0.569E-03 0.005329 0.935E-05 31260.8536 + 1219 -193.533196 0.706E-04 0.237104 0.569E-03 0.005329 0.935E-05 31272.2281 + 1222 -193.533193 0.705E-04 0.237079 0.568E-03 0.005329 0.933E-05 31283.8351 + 1225 -193.533190 0.703E-04 0.237060 0.567E-03 0.005328 0.932E-05 31297.8684 + 1228 -193.533194 0.702E-04 0.237089 0.566E-03 0.005329 0.931E-05 31305.1083 + 1229 -193.533194 0.702E-04 0.237093 0.566E-03 0.005329 0.930E-05 31310.8452 + 1230 -193.533193 0.702E-04 0.237077 0.566E-03 0.005329 0.930E-05 31321.6023 + 1232 -193.533192 0.701E-04 0.237071 0.565E-03 0.005329 0.929E-05 31324.1841 + 1233 -193.533193 0.700E-04 0.237073 0.565E-03 0.005329 0.928E-05 31331.5231 + 1235 -193.533191 0.699E-04 0.237069 0.564E-03 0.005328 0.927E-05 31346.2660 + 1238 -193.533190 0.687E-04 0.237051 0.555E-03 0.005328 0.909E-05 31354.4059 + 1239 -193.533189 0.687E-04 0.237040 0.555E-03 0.005328 0.909E-05 31363.6488 + 1240 -193.533190 0.686E-04 0.237046 0.554E-03 0.005329 0.908E-05 31366.5780 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.328744503732843E-003 + ------- + +.. >>>>> [ RES MEM : 6.815071 GB ] [ VIRT MEM : 17.038303 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97558.250414 s ] [ CPU TIME: 6093324.559411 s ] <<<<< .. + +* Number of generators 5242874 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.893185 GB ] [ VIRT MEM : 17.117413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97558.373154 s ] [ CPU TIME: 6093324.681389 s ] <<<<< .. + +* Number of selectors 5242874 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9524307541474798 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.49853495 +# PT2 -0.03465656 0.00006858 +# rPT2 -0.03447286 0.00006822 +# +# E+PT2 -193.53319151 0.00006858 +# E+rPT2 -193.53300781 0.00006822 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 2.522393419496539E-003 + E = -193.498534945458 + Variance = 0.237054482120522 +/- 5.539502977373624E-004 + PT norm = 7.299825000459149E-002 +/- 6.216747409819883E-005 + PT2 = -3.465655979591879E-002 +/- 6.857975724561819E-005 + rPT2 = -3.447286271818134E-002 +/- 6.821625027688995E-005 + E+PT2 = -193.533191505254 +/- 6.857975724561819E-005 + E+rPT2 = -193.533007808176 +/- 6.821625027688995E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.052918077354 + Vee = 219.243331380164 + Vecp = 0.000000000000000E+000 + T = 193.421035774690 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0402 -193.54850068 + -0.0467 -193.54776502 + -0.0541 -193.54658821 + -0.0621 -193.54645181 + -0.0712 -193.54657823 + -0.0829 -193.54579233 + -0.0963 -193.54546454 + =========== =================== + +* Number of unique alpha determinants 609243 +* Number of unique beta determinants 609332 + +.. >>>>> [ RES MEM : 9.076340 GB ] [ VIRT MEM : 19.318489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109133.708033 s ] [ CPU TIME: 6106178.746085 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) 17.88598703220487 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.4985349455 0.002522 0.122E-02 + 1 -193.5058193357 0.002187 0.110E-03 + 2 -193.5059733628 0.002201 0.496E-05 + 3 -193.5059914799 0.002221 0.882E-06 + 4 -193.5059950446 0.002221 0.209E-06 + 5 -193.5059958215 0.002218 0.454E-07 + 6 -193.5059959862 0.002218 0.101E-07 + 7 -193.5059960225 0.002219 0.232E-08 + 8 -193.5059960305 0.002219 0.496E-09 + 9 -193.5059960322 0.002219 0.101E-09 + 10 -193.5059960325 0.002219 0.202E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.435940 GB ] [ VIRT MEM : 31.389442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170833.395271 s ] [ CPU TIME: 6173445.059381 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.498508 GB ] [ VIRT MEM : 18.574974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170834.522828 s ] [ CPU TIME: 6173449.349401 s ] <<<<< .. + +* Energy of state 1 -193.5059960325414 +* S^2 of state 1 0.2219367291427368E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 8.484409 GB ] [ VIRT MEM : 18.574974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170902.101603 s ] [ CPU TIME: 6173960.312308 s ] <<<<< .. + +* Number of generators 10485740 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.162399 GB ] [ VIRT MEM : 18.510647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170907.724940 s ] [ CPU TIME: 6174135.733044 s ] <<<<< .. + +* Number of selectors 10485740 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.5059960325414 + +.. >>>>> [ RES MEM : 9.643024 GB ] [ VIRT MEM : 19.996113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170914.596650 s ] [ CPU TIME: 6174738.145866 s ] <<<<< .. + +* Number of generators 10485740 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 9.721100 GB ] [ VIRT MEM : 20.074730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170914.761713 s ] [ CPU TIME: 6174738.310811 s ] <<<<< .. + +* Number of selectors 10485740 +* pt2_n_tasks_max 638 +* Number of tasks 10915612 +* Number of fragmented tasks 9125 +* Number of threads for PT2 128 +* Memory (Gb) 42.74824862852692 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.533634 0.226E-02 0.193524 0.160E-01 0.004139 0.320E-03 741.3566 + 4 -193.534578 0.184E-02 0.201347 0.138E-01 0.004261 0.252E-03 884.4542 + 5 -193.534301 0.142E-02 0.198548 0.108E-01 0.004235 0.192E-03 998.7985 + 6 -193.534892 0.130E-02 0.203922 0.104E-01 0.004301 0.169E-03 1115.2353 + 7 -193.534522 0.115E-02 0.200712 0.934E-02 0.004257 0.149E-03 1201.3113 + 8 -193.534441 0.997E-03 0.199415 0.816E-02 0.004261 0.128E-03 1314.0887 + 9 -193.534423 0.877E-03 0.199993 0.719E-02 0.004250 0.113E-03 1414.2143 + 10 -193.534555 0.794E-03 0.201163 0.652E-02 0.004266 0.102E-03 1423.1991 + 11 -193.534878 0.786E-03 0.203735 0.641E-02 0.004307 0.101E-03 1448.4159 + 12 -193.534942 0.718E-03 0.203586 0.585E-02 0.004326 0.939E-04 1513.4013 + 13 -193.535527 0.891E-03 0.208150 0.711E-02 0.004402 0.116E-03 1528.9249 + 14 -193.535708 0.844E-03 0.208991 0.663E-02 0.004434 0.112E-03 1592.0587 + 15 -193.535453 0.828E-03 0.206933 0.652E-02 0.004404 0.109E-03 1633.4703 + 16 -193.535614 0.792E-03 0.208760 0.639E-02 0.004417 0.103E-03 1640.3290 + 17 -193.535806 0.769E-03 0.210428 0.623E-02 0.004438 0.986E-04 1657.0700 + 18 -193.535598 0.754E-03 0.208520 0.618E-02 0.004415 0.958E-04 1699.8111 + 19 -193.535431 0.733E-03 0.207302 0.597E-02 0.004392 0.934E-04 1758.9724 + 20 -193.535317 0.705E-03 0.206220 0.577E-02 0.004380 0.895E-04 1829.5444 + 21 -193.535276 0.672E-03 0.206063 0.549E-02 0.004372 0.855E-04 1830.5739 + 22 -193.535353 0.645E-03 0.207182 0.536E-02 0.004373 0.814E-04 1859.0857 + 23 -193.535179 0.641E-03 0.205706 0.533E-02 0.004352 0.807E-04 1874.9847 + 24 -193.535129 0.615E-03 0.205116 0.513E-02 0.004348 0.774E-04 1901.6655 + 25 -193.535029 0.600E-03 0.204338 0.498E-02 0.004334 0.758E-04 1927.2469 + 26 -193.534921 0.586E-03 0.203859 0.481E-02 0.004314 0.757E-04 1935.1807 + 27 -193.534873 0.566E-03 0.203299 0.466E-02 0.004310 0.729E-04 1999.2964 + 28 -193.534835 0.546E-03 0.202778 0.452E-02 0.004309 0.700E-04 2055.8246 + 29 -193.534900 0.531E-03 0.203468 0.442E-02 0.004316 0.678E-04 2085.6091 + 30 -193.535070 0.540E-03 0.204952 0.451E-02 0.004336 0.690E-04 2141.9082 + 31 -193.535128 0.525E-03 0.205397 0.438E-02 0.004344 0.669E-04 2157.5266 + 32 -193.535196 0.512E-03 0.205996 0.428E-02 0.004352 0.652E-04 2204.9280 + 33 -193.535127 0.501E-03 0.205353 0.420E-02 0.004344 0.637E-04 2223.2957 + 34 -193.535147 0.487E-03 0.205468 0.408E-02 0.004347 0.618E-04 2269.0847 + 35 -193.535181 0.474E-03 0.205480 0.396E-02 0.004356 0.607E-04 2277.5250 + 36 -193.535097 0.468E-03 0.204734 0.393E-02 0.004347 0.598E-04 2295.5498 + 37 -193.535013 0.463E-03 0.203850 0.392E-02 0.004340 0.585E-04 2318.1585 + 38 -193.535002 0.451E-03 0.203770 0.382E-02 0.004338 0.570E-04 2329.5643 + 39 -193.535026 0.440E-03 0.204004 0.373E-02 0.004342 0.556E-04 2341.0021 + 40 -193.535031 0.428E-03 0.203945 0.363E-02 0.004344 0.540E-04 2364.8117 + 41 -193.535010 0.418E-03 0.203685 0.355E-02 0.004343 0.527E-04 2389.3421 + 42 -193.535012 0.408E-03 0.203695 0.346E-02 0.004344 0.514E-04 2412.9436 + 43 -193.535097 0.407E-03 0.204539 0.349E-02 0.004352 0.509E-04 2434.4401 + 44 -193.535170 0.404E-03 0.204917 0.342E-02 0.004365 0.513E-04 2441.0121 + 45 -193.535234 0.399E-03 0.205440 0.338E-02 0.004373 0.506E-04 2460.5282 + 46 -193.535121 0.406E-03 0.204539 0.343E-02 0.004359 0.517E-04 2461.7800 + 47 -193.535074 0.400E-03 0.204225 0.337E-02 0.004352 0.510E-04 2483.4801 + 48 -193.535311 0.454E-03 0.206232 0.384E-02 0.004382 0.576E-04 2494.0545 + 49 -193.535396 0.453E-03 0.206832 0.381E-02 0.004394 0.577E-04 2506.6339 + 50 -193.535452 0.447E-03 0.207174 0.375E-02 0.004403 0.573E-04 2525.7287 + 51 -193.535545 0.448E-03 0.207917 0.375E-02 0.004415 0.574E-04 2535.9036 + 52 -193.535499 0.441E-03 0.207463 0.370E-02 0.004410 0.563E-04 2543.9032 + 53 -193.535449 0.435E-03 0.207047 0.365E-02 0.004404 0.555E-04 2562.0767 + 54 -193.535492 0.429E-03 0.207373 0.360E-02 0.004410 0.548E-04 2575.4357 + 55 -193.535456 0.423E-03 0.207062 0.355E-02 0.004406 0.539E-04 2585.2117 + 56 -193.535458 0.415E-03 0.207055 0.348E-02 0.004406 0.529E-04 2591.9712 + 58 -193.535384 0.407E-03 0.206580 0.340E-02 0.004394 0.522E-04 2611.8105 + 59 -193.535363 0.400E-03 0.206386 0.335E-02 0.004392 0.513E-04 2612.8771 + 61 -193.535281 0.395E-03 0.205809 0.330E-02 0.004380 0.505E-04 2629.1556 + 62 -193.535296 0.389E-03 0.205856 0.324E-02 0.004384 0.499E-04 2637.2271 + 63 -193.535269 0.383E-03 0.205693 0.319E-02 0.004380 0.492E-04 2656.0661 + 65 -193.535254 0.372E-03 0.205736 0.310E-02 0.004374 0.480E-04 2662.4095 + 67 -193.535185 0.368E-03 0.205284 0.303E-02 0.004364 0.479E-04 2675.1949 + 68 -193.535121 0.368E-03 0.204798 0.303E-02 0.004355 0.480E-04 2685.1871 + 69 -193.535181 0.367E-03 0.205248 0.302E-02 0.004363 0.480E-04 2690.8700 + 71 -193.535140 0.358E-03 0.204857 0.295E-02 0.004359 0.467E-04 2713.8696 + 72 -193.535142 0.353E-03 0.204900 0.291E-02 0.004358 0.461E-04 2722.2923 + 73 -193.535134 0.349E-03 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1054 -193.535338 0.809E-04 0.206218 0.655E-03 0.004389 0.106E-04 5822.9118 + 1068 -193.535342 0.803E-04 0.206265 0.650E-03 0.004389 0.106E-04 5831.8731 + 1070 -193.535338 0.803E-04 0.206230 0.650E-03 0.004389 0.106E-04 5837.5541 + 1076 -193.535340 0.799E-04 0.206248 0.646E-03 0.004389 0.105E-04 5846.1161 + 1082 -193.535336 0.797E-04 0.206220 0.645E-03 0.004388 0.105E-04 5853.6206 + 1092 -193.535337 0.794E-04 0.206201 0.643E-03 0.004389 0.104E-04 5862.6323 + 1094 -193.535335 0.793E-04 0.206181 0.642E-03 0.004389 0.104E-04 5866.6239 + 1096 -193.535330 0.793E-04 0.206146 0.641E-03 0.004388 0.104E-04 5872.1617 + 1098 -193.535330 0.791E-04 0.206148 0.640E-03 0.004388 0.104E-04 5877.4361 + 1108 -193.535329 0.788E-04 0.206133 0.638E-03 0.004388 0.104E-04 5879.0915 + 1112 -193.535328 0.786E-04 0.206117 0.636E-03 0.004388 0.103E-04 5884.5097 + 1121 -193.535337 0.781E-04 0.206183 0.632E-03 0.004389 0.103E-04 5894.8568 + 1127 -193.535335 0.777E-04 0.206175 0.629E-03 0.004389 0.102E-04 5901.4765 + 1136 -193.535336 0.776E-04 0.206167 0.628E-03 0.004389 0.102E-04 5911.7298 + 1140 -193.535340 0.776E-04 0.206198 0.628E-03 0.004390 0.102E-04 5918.2949 + 1144 -193.535340 0.774E-04 0.206201 0.626E-03 0.004390 0.102E-04 5922.7415 + 1152 -193.535345 0.763E-04 0.206223 0.619E-03 0.004391 0.100E-04 5926.1779 + 1157 -193.535337 0.761E-04 0.206160 0.617E-03 0.004390 0.100E-04 5934.7691 + 1166 -193.535335 0.758E-04 0.206140 0.614E-03 0.004389 0.997E-05 5943.7931 + 1173 -193.535332 0.757E-04 0.206123 0.613E-03 0.004389 0.996E-05 5948.6167 + 1185 -193.535339 0.754E-04 0.206176 0.610E-03 0.004390 0.992E-05 5959.6948 + 1189 -193.535339 0.752E-04 0.206181 0.609E-03 0.004390 0.989E-05 5964.4186 + 1190 -193.535342 0.751E-04 0.206194 0.608E-03 0.004390 0.989E-05 5968.1006 + 1192 -193.535337 0.751E-04 0.206146 0.608E-03 0.004390 0.989E-05 5971.2127 + 1194 -193.535332 0.751E-04 0.206111 0.608E-03 0.004389 0.988E-05 5975.2122 + 1206 -193.535333 0.745E-04 0.206119 0.603E-03 0.004389 0.980E-05 5982.7608 + 1215 -193.535343 0.742E-04 0.206203 0.601E-03 0.004390 0.977E-05 5989.1195 + 1216 -193.535342 0.741E-04 0.206197 0.600E-03 0.004390 0.976E-05 5992.0877 + 1222 -193.535342 0.739E-04 0.206200 0.599E-03 0.004390 0.973E-05 5996.3311 + 1233 -193.535334 0.736E-04 0.206150 0.596E-03 0.004389 0.968E-05 6005.7298 + 1238 -193.535339 0.734E-04 0.206192 0.595E-03 0.004390 0.966E-05 6011.0054 + 1242 -193.535342 0.735E-04 0.206225 0.596E-03 0.004390 0.966E-05 6024.3927 + 1258 -193.535339 0.730E-04 0.206208 0.592E-03 0.004389 0.960E-05 6029.6956 + 1265 -193.535341 0.727E-04 0.206227 0.589E-03 0.004390 0.955E-05 6036.1400 + 1269 -193.535339 0.725E-04 0.206216 0.588E-03 0.004389 0.953E-05 6038.5332 + 1273 -193.535335 0.724E-04 0.206184 0.587E-03 0.004389 0.952E-05 6043.4418 + 1282 -193.535336 0.721E-04 0.206195 0.585E-03 0.004389 0.947E-05 6052.2715 + 1288 -193.535334 0.719E-04 0.206166 0.583E-03 0.004389 0.944E-05 6059.1644 + 1295 -193.535335 0.717E-04 0.206186 0.581E-03 0.004389 0.941E-05 6068.8219 + 1302 -193.535335 0.714E-04 0.206182 0.579E-03 0.004389 0.938E-05 6070.1514 + 1304 -193.535334 0.713E-04 0.206178 0.579E-03 0.004389 0.936E-05 6079.5356 + 1318 -193.535340 0.709E-04 0.206221 0.575E-03 0.004389 0.932E-05 6086.1257 + 1327 -193.535339 0.706E-04 0.206215 0.572E-03 0.004389 0.927E-05 6091.3082 + 1337 -193.535336 0.702E-04 0.206200 0.570E-03 0.004389 0.923E-05 6103.7412 + 1346 -193.535333 0.699E-04 0.206180 0.568E-03 0.004388 0.918E-05 6105.1869 + 1354 -193.535331 0.696E-04 0.206158 0.565E-03 0.004388 0.914E-05 6119.5458 + 1369 -193.535334 0.691E-04 0.206183 0.561E-03 0.004388 0.907E-05 6125.9289 + 1370 -193.535335 0.691E-04 0.206195 0.561E-03 0.004389 0.907E-05 6137.9427 + 1383 -193.535329 0.687E-04 0.206144 0.558E-03 0.004388 0.902E-05 6145.2777 + 1398 -193.535347 0.685E-04 0.206300 0.557E-03 0.004390 0.898E-05 6149.8438 + 1399 -193.535348 0.684E-04 0.206311 0.556E-03 0.004390 0.898E-05 6159.8345 + 1411 -193.535342 0.682E-04 0.206265 0.554E-03 0.004389 0.894E-05 6161.1075 + 1413 -193.535342 0.681E-04 0.206258 0.554E-03 0.004389 0.893E-05 6166.0332 + 1416 -193.535344 0.680E-04 0.206276 0.553E-03 0.004390 0.892E-05 6170.8885 + 1429 -193.535346 0.676E-04 0.206292 0.550E-03 0.004390 0.887E-05 6174.6740 + 1440 -193.535357 0.672E-04 0.206374 0.546E-03 0.004391 0.880E-05 6180.3379 + 1446 -193.535355 0.670E-04 0.206355 0.545E-03 0.004391 0.878E-05 6187.0516 + 1465 -193.535348 0.665E-04 0.206310 0.541E-03 0.004390 0.872E-05 6197.7759 + 1503 -193.535339 0.659E-04 0.206233 0.536E-03 0.004389 0.863E-05 6206.4947 + 1506 -193.535334 0.658E-04 0.206194 0.535E-03 0.004388 0.862E-05 6211.0604 + 1534 -193.535336 0.654E-04 0.206211 0.532E-03 0.004389 0.856E-05 6216.0854 + 1535 -193.535336 0.653E-04 0.206208 0.532E-03 0.004389 0.855E-05 6218.0173 + 1561 -193.535327 0.648E-04 0.206130 0.527E-03 0.004388 0.847E-05 6224.1827 + 1582 -193.535322 0.642E-04 0.206080 0.522E-03 0.004387 0.839E-05 6234.1364 + 1606 -193.535335 0.624E-04 0.206193 0.510E-03 0.004389 0.815E-05 6240.2755 + 1612 -193.535332 0.623E-04 0.206176 0.509E-03 0.004388 0.813E-05 6247.1769 + 1635 -193.535332 0.620E-04 0.206168 0.506E-03 0.004388 0.810E-05 6252.0667 + 1648 -193.535333 0.618E-04 0.206182 0.505E-03 0.004388 0.806E-05 6255.5636 + 1652 -193.535329 0.617E-04 0.206149 0.504E-03 0.004388 0.804E-05 6263.5939 + 1688 -193.535318 0.609E-04 0.206060 0.498E-03 0.004386 0.793E-05 6277.8543 + 1715 -193.535318 0.604E-04 0.206060 0.494E-03 0.004386 0.789E-05 6282.4098 + 1731 -193.535320 0.601E-04 0.206091 0.491E-03 0.004387 0.785E-05 6283.5290 + 1751 -193.535322 0.596E-04 0.206107 0.487E-03 0.004387 0.778E-05 6292.3156 + 1766 -193.535322 0.592E-04 0.206110 0.484E-03 0.004387 0.773E-05 6300.1964 + 1789 -193.535317 0.587E-04 0.206070 0.479E-03 0.004386 0.766E-05 6308.1933 + 1791 -193.535317 0.586E-04 0.206069 0.479E-03 0.004386 0.766E-05 6310.6839 + 1792 -193.535316 0.586E-04 0.206060 0.479E-03 0.004386 0.765E-05 6330.7976 + 1896 -193.535328 0.557E-04 0.206161 0.457E-03 0.004388 0.725E-05 6333.2651 + 1901 -193.535324 0.556E-04 0.206130 0.456E-03 0.004387 0.724E-05 6334.3845 + 1909 -193.535318 0.555E-04 0.206090 0.455E-03 0.004386 0.722E-05 6335.4738 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.385166947283629E-003 + ------- + +.. >>>>> [ RES MEM : 8.805683 GB ] [ VIRT MEM : 19.691418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177292.968351 s ] [ CPU TIME: 6981671.785773 s ] <<<<< .. + +* Number of generators 10485740 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.809177 GB ] [ VIRT MEM : 19.695324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177293.213974 s ] [ CPU TIME: 6981672.030370 s ] <<<<< .. + +* Number of selectors 10485740 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9598478364651345 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.50599603 +# PT2 -0.02931304 0.00005499 +# rPT2 -0.02918505 0.00005475 +# +# E+PT2 -193.53530907 0.00005499 +# E+rPT2 -193.53518109 0.00005475 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 2.219367291427368E-003 + E = -193.505996032541 + Variance = 0.206017279608638 +/- 4.511525901605759E-004 + PT norm = 6.622059307559568E-002 +/- 5.401987758095434E-005 + PT2 = -2.931303515370626E-002 +/- 5.498818210130304E-005 + rPT2 = -2.918505382033862E-002 +/- 5.474810253165473E-005 + E+PT2 = -193.535309067695 +/- 5.498818210130304E-005 + E+rPT2 = -193.535181086362 +/- 5.474810253165473E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.049185981775 + Vee = 219.221193577445 + Vecp = 0.000000000000000E+000 + T = 193.431980394746 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0345 -193.54717608 + -0.0402 -193.54780244 + -0.0467 -193.54764500 + -0.0541 -193.54692136 + -0.0621 -193.54673793 + -0.0712 -193.54676437 + -0.0829 -193.54612209 + =========== =================== + +* Number of unique alpha determinants 1036269 +* Number of unique beta determinants 1036075 + +.. >>>>> [ RES MEM : 12.666489 GB ] [ VIRT MEM : 23.242580 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177698.799334 s ] [ CPU TIME: 6985555.280978 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.81445118039846 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.5059960325 0.002219 0.105E-02 + 1 -193.5124531711 0.001892 0.724E-04 + 2 -193.5125826072 0.001907 0.439E-05 + 3 -193.5125986511 0.001922 0.949E-06 + 4 -193.5126024008 0.001923 0.249E-06 + 5 -193.5126033045 0.001920 0.581E-07 + 6 -193.5126035220 0.001920 0.136E-07 + 7 -193.5126035745 0.001921 0.332E-08 + 8 -193.5126035863 0.001921 0.770E-09 + 9 -193.5126035890 0.001921 0.166E-09 + 10 -193.5126035896 0.001921 0.344E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.560501 GB ] [ VIRT MEM : 48.869549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181441.152472 s ] [ CPU TIME: 6999873.368180 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.529263 GB ] [ VIRT MEM : 23.085838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181443.423127 s ] [ CPU TIME: 6999875.625558 s ] <<<<< .. + +* Energy of state 1 -193.5126035896181 +* S^2 of state 1 0.1921407534418516E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.521225 GB ] [ VIRT MEM : 23.085838 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181580.064400 s ] [ CPU TIME: 7000871.165621 s ] <<<<< .. + +* Number of generators 20971461 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.004932 GB ] [ VIRT MEM : 23.761166 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181591.971785 s ] [ CPU TIME: 7001127.510954 s ] <<<<< .. + +* Number of selectors 20971461 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.5126035896181 + +.. >>>>> [ RES MEM : 16.696156 GB ] [ VIRT MEM : 27.438766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181606.245036 s ] [ CPU TIME: 7002279.486224 s ] <<<<< .. + +* Number of generators 20971461 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 16.696156 GB ] [ VIRT MEM : 27.438766 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181606.661890 s ] [ CPU TIME: 7002279.902972 s ] <<<<< .. + +* Number of selectors 20971461 +* pt2_n_tasks_max 638 +* Number of tasks 21418881 +* Number of fragmented tasks 9754 +* Number of threads for PT2 128 +* Memory (Gb) 43.89160665672272 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.537301 0.818E-03 0.181504 0.643E-02 0.003560 0.131E-03 1505.6145 + 4 -193.536919 0.691E-03 0.177815 0.592E-02 0.003525 0.954E-04 1796.7111 + 5 -193.537089 0.551E-03 0.178398 0.451E-02 0.003558 0.796E-04 2038.6304 + 6 -193.537288 0.490E-03 0.179332 0.376E-02 0.003590 0.726E-04 2283.8745 + 7 -193.536677 0.760E-03 0.174407 0.604E-02 0.003508 0.105E-03 2417.3295 + 8 -193.536554 0.667E-03 0.173401 0.530E-02 0.003491 0.920E-04 2639.2910 + 9 -193.537262 0.937E-03 0.178420 0.696E-02 0.003593 0.133E-03 2863.9955 + 10 -193.537664 0.931E-03 0.181889 0.717E-02 0.003638 0.127E-03 2875.4857 + 11 -193.537753 0.845E-03 0.183042 0.657E-02 0.003642 0.115E-03 2916.1321 + 12 -193.537555 0.794E-03 0.181671 0.614E-02 0.003612 0.108E-03 3010.6812 + 13 -193.537895 0.807E-03 0.183770 0.602E-02 0.003668 0.114E-03 3057.5160 + 14 -193.537608 0.801E-03 0.181454 0.605E-02 0.003630 0.112E-03 3196.0110 + 15 -193.537266 0.821E-03 0.178918 0.617E-02 0.003581 0.116E-03 3294.5726 + 16 -193.537237 0.767E-03 0.178471 0.577E-02 0.003582 0.108E-03 3309.9577 + 17 -193.537436 0.747E-03 0.179897 0.561E-02 0.003609 0.105E-03 3340.8335 + 18 -193.537483 0.706E-03 0.180540 0.532E-02 0.003611 0.989E-04 3406.0597 + 19 -193.537500 0.667E-03 0.180642 0.503E-02 0.003613 0.936E-04 3538.1887 + 20 -193.537331 0.656E-03 0.179188 0.499E-02 0.003593 0.911E-04 3690.0137 + 21 -193.537294 0.624E-03 0.178794 0.476E-02 0.003589 0.866E-04 3719.9171 + 22 -193.537161 0.610E-03 0.177933 0.462E-02 0.003568 0.853E-04 3743.9794 + 23 -193.537109 0.585E-03 0.177399 0.444E-02 0.003563 0.815E-04 3779.3251 + 24 -193.536936 0.586E-03 0.176053 0.446E-02 0.003540 0.815E-04 3849.0722 + 25 -193.536907 0.563E-03 0.175848 0.429E-02 0.003536 0.783E-04 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-193.537243 0.584E-04 0.178375 0.490E-03 0.003581 0.746E-05 12526.2775 + 1784 -193.537241 0.583E-04 0.178356 0.489E-03 0.003581 0.744E-05 12541.7996 + 1790 -193.537245 0.583E-04 0.178383 0.489E-03 0.003581 0.744E-05 12551.7772 + 1807 -193.537242 0.580E-04 0.178365 0.486E-03 0.003581 0.740E-05 12555.5926 + 1821 -193.537243 0.577E-04 0.178361 0.484E-03 0.003581 0.737E-05 12565.9519 + 1838 -193.537245 0.575E-04 0.178377 0.481E-03 0.003581 0.734E-05 12570.8441 + 1865 -193.537239 0.570E-04 0.178300 0.477E-03 0.003581 0.728E-05 12594.8813 + 1872 -193.537239 0.569E-04 0.178295 0.477E-03 0.003581 0.726E-05 12596.2326 + 1895 -193.537236 0.566E-04 0.178285 0.474E-03 0.003580 0.723E-05 12606.0304 + 1899 -193.537235 0.565E-04 0.178277 0.474E-03 0.003580 0.722E-05 12611.4028 + 1924 -193.537250 0.563E-04 0.178418 0.472E-03 0.003582 0.718E-05 12630.5709 + 1928 -193.537253 0.563E-04 0.178449 0.472E-03 0.003582 0.717E-05 12632.0635 + 1940 -193.537251 0.561E-04 0.178420 0.471E-03 0.003582 0.715E-05 12639.8524 + 1946 -193.537258 0.558E-04 0.178476 0.469E-03 0.003583 0.710E-05 12643.4829 + 1960 -193.537264 0.555E-04 0.178532 0.467E-03 0.003584 0.707E-05 12654.4738 + 1963 -193.537264 0.555E-04 0.178528 0.466E-03 0.003583 0.706E-05 12662.8875 + 1971 -193.537263 0.553E-04 0.178523 0.464E-03 0.003583 0.703E-05 12664.5793 + 2009 -193.537259 0.547E-04 0.178487 0.460E-03 0.003583 0.696E-05 12677.0636 + 2012 -193.537264 0.547E-04 0.178522 0.460E-03 0.003583 0.696E-05 12682.6824 + 2028 -193.537267 0.546E-04 0.178557 0.458E-03 0.003584 0.695E-05 12698.2484 + 2036 -193.537266 0.544E-04 0.178555 0.457E-03 0.003584 0.692E-05 12699.5371 + 2065 -193.537260 0.539E-04 0.178502 0.453E-03 0.003583 0.687E-05 12717.1075 + 2079 -193.537262 0.538E-04 0.178516 0.452E-03 0.003583 0.685E-05 12721.9550 + 2085 -193.537263 0.538E-04 0.178538 0.452E-03 0.003583 0.684E-05 12728.3993 + 2102 -193.537267 0.535E-04 0.178573 0.450E-03 0.003584 0.680E-05 12737.8679 + 2117 -193.537272 0.534E-04 0.178610 0.448E-03 0.003584 0.679E-05 12749.7323 + 2119 -193.537271 0.534E-04 0.178598 0.448E-03 0.003584 0.679E-05 12750.9565 + 2138 -193.537265 0.530E-04 0.178544 0.445E-03 0.003583 0.675E-05 12766.5721 + 2147 -193.537267 0.529E-04 0.178563 0.444E-03 0.003584 0.674E-05 12769.4834 + 2173 -193.537261 0.527E-04 0.178509 0.442E-03 0.003583 0.670E-05 12789.6350 + 2202 -193.537260 0.523E-04 0.178497 0.439E-03 0.003583 0.666E-05 12803.0904 + 2224 -193.537258 0.521E-04 0.178477 0.437E-03 0.003583 0.663E-05 12814.3501 + 2238 -193.537262 0.508E-04 0.178529 0.427E-03 0.003583 0.646E-05 12828.8972 + 2257 -193.537249 0.506E-04 0.178430 0.426E-03 0.003581 0.643E-05 12839.9883 + 2259 -193.537247 0.506E-04 0.178410 0.426E-03 0.003581 0.643E-05 12843.2344 + 2283 -193.537247 0.505E-04 0.178419 0.425E-03 0.003581 0.641E-05 12857.6112 + 2288 -193.537249 0.504E-04 0.178425 0.424E-03 0.003581 0.640E-05 12864.0800 + 2320 -193.537252 0.501E-04 0.178453 0.422E-03 0.003582 0.636E-05 12875.8889 + 2322 -193.537254 0.501E-04 0.178464 0.422E-03 0.003582 0.637E-05 12877.1654 + 2343 -193.537260 0.498E-04 0.178509 0.419E-03 0.003583 0.632E-05 12886.4028 + 2345 -193.537259 0.498E-04 0.178501 0.419E-03 0.003582 0.632E-05 12892.5274 + 2363 -193.537260 0.495E-04 0.178510 0.417E-03 0.003583 0.629E-05 12897.5987 + 2386 -193.537256 0.493E-04 0.178471 0.415E-03 0.003582 0.626E-05 12913.6009 + 2387 -193.537254 0.493E-04 0.178460 0.415E-03 0.003582 0.626E-05 12954.1755 + 2498 -193.537245 0.483E-04 0.178391 0.406E-03 0.003581 0.614E-05 12959.8930 + 2505 -193.537244 0.481E-04 0.178379 0.405E-03 0.003581 0.612E-05 12961.1129 + 2510 -193.537244 0.481E-04 0.178379 0.404E-03 0.003581 0.611E-05 12962.7727 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.580024200395949E-003 + ------- + +.. >>>>> [ RES MEM : 15.126247 GB ] [ VIRT MEM : 26.735271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194653.313396 s ] [ CPU TIME: 8652493.554907 s ] <<<<< .. + +* Number of generators 20971461 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.126259 GB ] [ VIRT MEM : 26.735271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194653.798098 s ] [ CPU TIME: 8652494.038637 s ] <<<<< .. + +* Number of selectors 20971461 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9663205647930896 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.51260359 +# PT2 -0.02463447 0.00004794 +# rPT2 -0.02454660 0.00004777 +# +# E+PT2 -193.53723806 0.00004794 +# E+rPT2 -193.53715019 0.00004777 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 1.921407534418516E-003 + E = -193.512603589618 + Variance = 0.178325148855403 +/- 4.032260939775806E-004 + PT norm = 5.983330343877019E-002 +/- 5.094345373214189E-005 + PT2 = -2.463447365533334E-002 +/- 4.794283839610918E-005 + rPT2 = -2.454659624673269E-002 +/- 4.777181414537193E-005 + E+PT2 = -193.537238063273 +/- 4.794283839610918E-005 + E+rPT2 = -193.537150185865 +/- 4.777181414537193E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.043680016418 + Vee = 219.199993146687 + Vecp = 0.000000000000000E+000 + T = 193.441067303069 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0292 -193.54757061 + -0.0345 -193.54737840 + -0.0402 -193.54766565 + -0.0467 -193.54760666 + -0.0541 -193.54711471 + -0.0621 -193.54693655 + -0.0712 -193.54691658 + =========== =================== + +* Number of unique alpha determinants 1773303 +* Number of unique beta determinants 1774029 + +.. >>>>> [ RES MEM : 22.110203 GB ] [ VIRT MEM : 33.256618 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195789.137443 s ] [ CPU TIME: 8660613.617900 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 68.06190475076437 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.5126035896 0.001921 0.886E-03 + 1 -193.5182013308 0.001599 0.686E-04 + 2 -193.5183226438 0.001616 0.404E-05 + 3 -193.5183376895 0.001630 0.864E-06 + 4 -193.5183413623 0.001631 0.242E-06 + 5 -193.5183423162 0.001629 0.589E-07 + 6 -193.5183425460 0.001630 0.150E-07 + 7 -193.5183426044 0.001630 0.369E-08 + 8 -193.5183426183 0.001631 0.918E-09 + 9 -193.5183426217 0.001631 0.230E-09 + 10 -193.5183426226 0.001631 0.603E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 65.899876 GB ] [ VIRT MEM : 84.568539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205737.589763 s ] [ CPU TIME: 8690608.159512 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.837444 GB ] [ VIRT MEM : 33.003578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205741.993356 s ] [ CPU TIME: 8690612.538233 s ] <<<<< .. + +* Energy of state 1 -193.5183426225647 +* S^2 of state 1 0.1630924402198510E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 21.805313 GB ] [ VIRT MEM : 32.943626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206235.269401 s ] [ CPU TIME: 8692870.371353 s ] <<<<< .. + +* Number of generators 41942841 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.775791 GB ] [ VIRT MEM : 33.677879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206260.284048 s ] [ CPU TIME: 8693240.787893 s ] <<<<< .. + +* Number of selectors 41942841 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.5183426225647 + +.. >>>>> [ RES MEM : 29.073051 GB ] [ VIRT MEM : 39.916229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206287.686146 s ] [ CPU TIME: 8695212.853668 s ] <<<<< .. + +* Number of generators 41942841 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 29.073051 GB ] [ VIRT MEM : 39.916229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206288.606062 s ] [ CPU TIME: 8695213.773386 s ] <<<<< .. + +* Number of selectors 41942841 +* pt2_n_tasks_max 638 +* Number of tasks 42411422 +* Number of fragmented tasks 10508 +* Number of threads for PT2 128 +* Memory (Gb) 46.17832057204097 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -193.537852 0.123E-02 0.144143 0.113E-01 0.002788 0.139E-03 2958.6606 + 4 -193.538286 0.950E-03 0.147346 0.831E-02 0.002844 0.112E-03 3508.9960 + 5 -193.538233 0.720E-03 0.146396 0.637E-02 0.002842 0.847E-04 4034.0582 + 6 -193.538478 0.634E-03 0.147820 0.534E-02 0.002882 0.804E-04 4508.8068 + 7 -193.539238 0.953E-03 0.154304 0.810E-02 0.002972 0.115E-03 4825.6087 + 8 -193.539218 0.821E-03 0.154860 0.700E-02 0.002961 0.999E-04 5282.3536 + 9 -193.539290 0.724E-03 0.155292 0.616E-02 0.002972 0.883E-04 5737.9375 + 10 -193.539145 0.661E-03 0.154137 0.561E-02 0.002953 0.808E-04 5781.3119 + 11 -193.539056 0.603E-03 0.153124 0.516E-02 0.002946 0.733E-04 5857.9223 + 12 -193.539072 0.548E-03 0.153642 0.472E-02 0.002942 0.670E-04 6068.5862 + 13 -193.539032 0.505E-03 0.152917 0.439E-02 0.002944 0.615E-04 6124.6304 + 14 -193.539027 0.466E-03 0.153015 0.406E-02 0.002940 0.569E-04 6473.7306 + 15 -193.539151 0.451E-03 0.154036 0.391E-02 0.002958 0.558E-04 6683.3382 + 16 -193.539053 0.435E-03 0.153196 0.376E-02 0.002944 0.543E-04 6720.6991 + 17 -193.538965 0.418E-03 0.152188 0.367E-02 0.002938 0.513E-04 6757.2337 + 18 -193.538918 0.397E-03 0.151880 0.348E-02 0.002930 0.490E-04 6925.1955 + 19 -193.539058 0.401E-03 0.152800 0.342E-02 0.002950 0.507E-04 7180.4738 + 20 -193.538968 0.390E-03 0.152241 0.328E-02 0.002936 0.504E-04 7455.3784 + 21 -193.538963 0.371E-03 0.152464 0.312E-02 0.002931 0.482E-04 7461.1216 + 22 -193.538993 0.355E-03 0.153021 0.303E-02 0.002931 0.459E-04 7570.4416 + 23 -193.539015 0.340E-03 0.152999 0.289E-02 0.002937 0.443E-04 7676.6122 + 24 -193.538821 0.379E-03 0.151393 0.321E-02 0.002913 0.487E-04 7734.0925 + 25 -193.538736 0.374E-03 0.150779 0.314E-02 0.002900 0.484E-04 7795.7924 + 26 -193.538756 0.360E-03 0.150815 0.301E-02 0.002905 0.469E-04 7843.3569 + 27 -193.538695 0.352E-03 0.150273 0.295E-02 0.002897 0.458E-04 8080.0733 + 28 -193.538739 0.342E-03 0.150396 0.284E-02 0.002907 0.450E-04 8250.6796 + 29 -193.538725 0.329E-03 0.150426 0.274E-02 0.002902 0.436E-04 8377.0806 + 30 -193.538837 0.338E-03 0.151246 0.277E-02 0.002917 0.449E-04 8569.8398 + 31 -193.538920 0.337E-03 0.152200 0.284E-02 0.002925 0.441E-04 8623.1693 + 32 -193.539066 0.358E-03 0.153489 0.305E-02 0.002943 0.463E-04 8821.3276 + 33 -193.539210 0.376E-03 0.154931 0.330E-02 0.002958 0.473E-04 8854.8200 + 34 -193.539244 0.367E-03 0.155037 0.320E-02 0.002964 0.465E-04 9069.2916 + 35 -193.539227 0.356E-03 0.154725 0.312E-02 0.002965 0.451E-04 9081.6555 + 36 -193.539263 0.348E-03 0.154849 0.303E-02 0.002972 0.444E-04 9171.3695 + 37 -193.539198 0.344E-03 0.154407 0.298E-02 0.002963 0.443E-04 9217.0719 + 38 -193.539200 0.335E-03 0.154323 0.290E-02 0.002964 0.431E-04 9301.5398 + 39 -193.539210 0.327E-03 0.154603 0.284E-02 0.002962 0.420E-04 9347.0355 + 40 -193.539166 0.321E-03 0.154452 0.277E-02 0.002953 0.419E-04 9418.1666 + 41 -193.539129 0.315E-03 0.154150 0.272E-02 0.002948 0.412E-04 9574.7903 + 42 -193.539100 0.309E-03 0.153766 0.268E-02 0.002947 0.402E-04 9667.4800 + 43 -193.539102 0.302E-03 0.153866 0.262E-02 0.002945 0.392E-04 9718.4710 + 44 -193.539097 0.295E-03 0.153835 0.256E-02 0.002944 0.384E-04 9752.6457 + 45 -193.539119 0.290E-03 0.154091 0.252E-02 0.002946 0.377E-04 9878.6538 + 47 -193.539229 0.289E-03 0.155174 0.253E-02 0.002957 0.371E-04 9984.8387 + 48 -193.539169 0.289E-03 0.154629 0.254E-02 0.002950 0.369E-04 9993.9908 + 49 -193.539209 0.286E-03 0.155018 0.252E-02 0.002954 0.363E-04 10054.4099 + 50 -193.539249 0.283E-03 0.155357 0.249E-02 0.002959 0.359E-04 10105.4740 + 51 -193.539217 0.279E-03 0.155056 0.246E-02 0.002955 0.354E-04 10167.9186 + 52 -193.539232 0.275E-03 0.155191 0.242E-02 0.002957 0.347E-04 10234.7332 + 54 -193.539221 0.272E-03 0.155243 0.240E-02 0.002954 0.343E-04 10278.9444 + 55 -193.539174 0.271E-03 0.154784 0.240E-02 0.002949 0.340E-04 10345.5578 + 56 -193.539172 0.266E-03 0.154748 0.236E-02 0.002949 0.334E-04 10403.4321 + 58 -193.539128 0.269E-03 0.154538 0.238E-02 0.002942 0.336E-04 10410.5666 + 59 -193.539142 0.265E-03 0.154702 0.234E-02 0.002942 0.330E-04 10450.9809 + 61 -193.539081 0.261E-03 0.154232 0.229E-02 0.002934 0.327E-04 10521.2111 + 62 -193.539046 0.259E-03 0.153903 0.228E-02 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26871.1797 + 2799 -193.538952 0.467E-04 0.153824 0.400E-03 0.002908 0.586E-05 26895.5836 + 2811 -193.538950 0.467E-04 0.153815 0.399E-03 0.002907 0.585E-05 26905.4752 + 2825 -193.538952 0.465E-04 0.153822 0.398E-03 0.002908 0.583E-05 26939.8474 + 2862 -193.538948 0.456E-04 0.153792 0.392E-03 0.002907 0.570E-05 26964.2082 + 2867 -193.538949 0.456E-04 0.153798 0.391E-03 0.002907 0.570E-05 26967.3948 + 2881 -193.538947 0.454E-04 0.153786 0.390E-03 0.002907 0.568E-05 26982.4239 + 2882 -193.538949 0.454E-04 0.153800 0.390E-03 0.002907 0.568E-05 26986.6590 + 2899 -193.538953 0.453E-04 0.153828 0.389E-03 0.002908 0.566E-05 27001.7810 + 2928 -193.538954 0.451E-04 0.153831 0.386E-03 0.002908 0.564E-05 27055.2018 + 2948 -193.538954 0.450E-04 0.153827 0.385E-03 0.002908 0.563E-05 27069.3091 + 2956 -193.538951 0.450E-04 0.153803 0.385E-03 0.002908 0.562E-05 27071.7217 + 2982 -193.538951 0.447E-04 0.153806 0.383E-03 0.002908 0.559E-05 27101.6279 + 3009 -193.538949 0.444E-04 0.153796 0.381E-03 0.002907 0.556E-05 27150.1510 + 3012 -193.538953 0.444E-04 0.153826 0.381E-03 0.002908 0.556E-05 27156.0174 + 3029 -193.538955 0.443E-04 0.153845 0.379E-03 0.002908 0.554E-05 27158.1159 + 3043 -193.538959 0.441E-04 0.153877 0.378E-03 0.002909 0.552E-05 27177.0043 + 3089 -193.538961 0.439E-04 0.153894 0.376E-03 0.002909 0.549E-05 27219.8165 + 3096 -193.538960 0.439E-04 0.153888 0.376E-03 0.002909 0.549E-05 27229.8199 + 3102 -193.538961 0.438E-04 0.153897 0.375E-03 0.002909 0.548E-05 27238.9567 + 3128 -193.538960 0.436E-04 0.153872 0.373E-03 0.002909 0.545E-05 27274.4670 + 3168 -193.538958 0.434E-04 0.153840 0.372E-03 0.002909 0.543E-05 27317.7111 + 3175 -193.538955 0.433E-04 0.153816 0.371E-03 0.002909 0.542E-05 27320.3360 + 3178 -193.538956 0.433E-04 0.153816 0.371E-03 0.002909 0.542E-05 27330.8460 + 3196 -193.538955 0.432E-04 0.153813 0.370E-03 0.002909 0.540E-05 27348.4099 + 3234 -193.538955 0.430E-04 0.153806 0.368E-03 0.002909 0.538E-05 27386.2379 + 3243 -193.538954 0.429E-04 0.153793 0.368E-03 0.002909 0.536E-05 27399.7713 + 3251 -193.538958 0.429E-04 0.153826 0.367E-03 0.002909 0.536E-05 27408.2998 + 3276 -193.538960 0.427E-04 0.153852 0.366E-03 0.002909 0.534E-05 27430.0735 + 3283 -193.538961 0.426E-04 0.153852 0.365E-03 0.002910 0.533E-05 27443.0734 + 3318 -193.538955 0.418E-04 0.153812 0.359E-03 0.002909 0.521E-05 27484.9622 + 3322 -193.538956 0.418E-04 0.153817 0.359E-03 0.002909 0.521E-05 27490.7190 + 3334 -193.538955 0.417E-04 0.153811 0.359E-03 0.002909 0.520E-05 27503.9932 + 3350 -193.538953 0.416E-04 0.153792 0.357E-03 0.002908 0.518E-05 27525.9773 + 3384 -193.538954 0.413E-04 0.153793 0.355E-03 0.002909 0.515E-05 27551.3135 + 3397 -193.538954 0.412E-04 0.153800 0.354E-03 0.002909 0.513E-05 27586.2428 + 3398 -193.538955 0.412E-04 0.153802 0.354E-03 0.002909 0.513E-05 27666.9391 + 3540 -193.538952 0.403E-04 0.153791 0.347E-03 0.002908 0.503E-05 27673.5675 + 3545 -193.538952 0.403E-04 0.153793 0.347E-03 0.002908 0.502E-05 27674.9719 + 3552 -193.538952 0.403E-04 0.153793 0.347E-03 0.002908 0.502E-05 27677.8821 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.907735843573779E-003 + ------- + +.. >>>>> [ RES MEM : 26.330437 GB ] [ VIRT MEM : 39.606216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234140.817106 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942841 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.330448 GB ] [ VIRT MEM : 39.606216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 234141.742330 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942841 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9718778192713236 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.51834262 +# PT2 -0.02060491 0.00004026 +# rPT2 -0.02054517 0.00004015 +# +# E+PT2 -193.53894753 0.00004026 +# E+rPT2 -193.53888779 0.00004015 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 1.630924402198510E-003 + E = -193.518342622565 + Variance = 0.153751881422706 +/- 3.462920924950455E-004 + PT norm = 5.392342574033830E-002 +/- 4.652248230549836E-005 + PT2 = -2.060490531445108E-002 +/- 4.026238597599479E-005 + rPT2 = -2.054516540060359E-002 +/- 4.014565302173979E-005 + E+PT2 = -193.538947527879 +/- 4.026238597599479E-005 + E+rPT2 = -193.538887787965 +/- 4.014565302173979E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 156.890015977043 + Ven = -763.037091747274 + Vee = 219.180243809511 + Vecp = 0.000000000000000E+000 + T = 193.448489338155 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0245 -193.54780943 + -0.0292 -193.54769221 + -0.0345 -193.54753231 + -0.0402 -193.54767181 + -0.0467 -193.54762919 + -0.0541 -193.54726400 + -0.0621 -193.54709893 + =========== =================== + +* Number of unique alpha determinants 3058283 +* Number of unique beta determinants 3057448 + +.. >>>>> [ RES MEM : 40.945827 GB ] [ VIRT MEM : 52.543041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 238031.602523 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 133.5528692752123 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.5183426224 0.001631 0.736E-03 + 1 -193.5231317604 0.001335 0.415E-04 + 2 -193.5232299232 0.001348 0.320E-05 + 3 -193.5232427165 0.001358 0.806E-06 + 4 -193.5232463049 0.001359 0.241E-06 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 105.989773 GB ] [ VIRT MEM : 155.146263 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255514.907604 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 40.364838 GB ] [ VIRT MEM : 52.018803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255519.101937 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -193.5232463049192 +* S^2 of state 1 0.1358702753037431E-02 +* Saved determinants 83886080 +Wall time: 71:09:00 + diff --git a/output/cyclopentadiene_opt.fci2.out b/output/cyclopentadiene_opt.fci2.out new file mode 100644 index 0000000..dd19ed3 --- /dev/null +++ b/output/cyclopentadiene_opt.fci2.out @@ -0,0 +1,974 @@ +Master : irene4074 +Slaves : irene6223,irene6028,irene4485,irene6065,irene4459,irene6225,irene4076,irene6272,irene6271 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 cyclopentadiene_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 24/06/2021 22:34:14 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : cyclopentadiene_opt + + +Task server running : tcp://10.131.0.75:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000291 s ] [ CPU TIME: 0.044173 s ] <<<<< .. + +* mo_num 100 + MO map initialized: 12753775 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018848 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047621 s ] [ CPU TIME: 0.249755 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051430 s ] [ CPU TIME: 0.729243 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063596 s ] [ CPU TIME: 2.272726 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072818 s ] [ CPU TIME: 3.446544 s ] <<<<< .. + + AO map initialized : 15487395 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076668 s ] [ CPU TIME: 3.932061 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077328 s ] [ CPU TIME: 4.017254 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.080640 s ] [ CPU TIME: 4.419414 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.081354 s ] [ CPU TIME: 4.512323 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091340 s ] [ CPU TIME: 5.732655 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.105899 s ] [ CPU TIME: 7.520530 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.114721 s ] [ CPU TIME: 8.638194 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119171 s ] [ CPU TIME: 9.195764 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022026 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.327125 s ] [ CPU TIME: 30.955556 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022243 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.329694 s ] [ CPU TIME: 31.286285 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022297 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.332776 s ] [ CPU TIME: 31.678423 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022305 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.335853 s ] [ CPU TIME: 32.070584 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022327 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.338879 s ] [ CPU TIME: 32.455520 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.233581 +C 6.000000 0.000000 1.175880 -0.300949 +C 6.000000 0.000000 -1.175880 -0.300949 +C 6.000000 0.000000 0.732987 0.972484 +C 6.000000 0.000000 -0.732987 0.972484 +H 1.000000 0.879125 0.000000 -1.886063 +H 1.000000 -0.879125 0.000000 -1.886063 +H 1.000000 0.000000 2.204290 -0.625046 +H 1.000000 0.000000 -2.204290 -0.625046 +H 1.000000 0.000000 1.346833 1.859276 +H 1.000000 0.000000 -1.346833 1.859276 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0783 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 126.203941345215 MB + Number of AO integrals : 10511221 + cpu time : 298.660055000000 s + wall time : 2.81918406486511 s ( x 105.938473022083 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.177269 GB ] [ VIRT MEM : 9.006237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.922905 s ] [ CPU TIME: 302.149197 s ] <<<<< .. + + Read mo_coef + Buffers : 34.28730 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.961330 GB ] [ VIRT MEM : 11.864929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.014902 s ] [ CPU TIME: 309.359294 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.961330 GB ] [ VIRT MEM : 11.864929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.029451 s ] [ CPU TIME: 311.210481 s ] <<<<< .. + + 44.76191 % in 3.28808212280273 s 148.528858184814 MB + Molecular integrals provided: + Size of MO map 148.528858184814 MB + Number of MO integrals: 12753775 + cpu time : 406.810868000000 s + wall time : 4.16788506507874 s ( x 97.6060667815740 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.490273 GB ] [ VIRT MEM : 9.334064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.092395 s ] [ CPU TIME: 713.034683 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.490273 GB ] [ VIRT MEM : 9.334064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.149936 s ] [ CPU TIME: 720.343101 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.490273 GB ] [ VIRT MEM : 9.334064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.177444 s ] [ CPU TIME: 723.838079 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.490273 GB ] [ VIRT MEM : 9.334064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.178138 s ] [ CPU TIME: 723.926803 s ] <<<<< .. + +* Dimension of the psi arrays 83886080 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 5.500824 GB ] [ VIRT MEM : 14.335049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 345.065276 s ] [ CPU TIME: 3921.660530 s ] <<<<< .. + + Read psi_coef 83886080 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 6.750687 GB ] [ VIRT MEM : 15.586033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.113691 s ] [ CPU TIME: 4769.770386 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 6.750687 GB ] [ VIRT MEM : 15.586033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.114694 s ] [ CPU TIME: 4769.770773 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.750687 GB ] [ VIRT MEM : 15.586033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 430.115296 s ] [ CPU TIME: 4769.771023 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 3058283 +* Number of unique beta determinants 3057448 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.381706 GB ] [ VIRT MEM : 35.248783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 529.076765 s ] [ CPU TIME: 9216.737450 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.381752 GB ] [ VIRT MEM : 35.248783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 529.086224 s ] [ CPU TIME: 9217.678071 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 20.381752 GB ] [ VIRT MEM : 35.248783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 529.088138 s ] [ CPU TIME: 9217.868208 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.391186 GB ] [ VIRT MEM : 35.304268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 529.279165 s ] [ CPU TIME: 9242.093260 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.391186 GB ] [ VIRT MEM : 35.304268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 529.279910 s ] [ CPU TIME: 9242.190622 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 20.394047 GB ] [ VIRT MEM : 35.304268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 529.369285 s ] [ CPU TIME: 9253.628338 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 19.732628 GB ] [ VIRT MEM : 29.710808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4830.779837 s ] [ CPU TIME: 14395.985243 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.732628 GB ] [ VIRT MEM : 29.710808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4830.780009 s ] [ CPU TIME: 14395.985381 s ] <<<<< .. + +* Nuclear repulsion energy 156.8900159770432 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 19.732628 GB ] [ VIRT MEM : 29.710808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4830.878224 s ] [ CPU TIME: 14395.985929 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 24.420429 GB ] [ VIRT MEM : 34.400768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4834.776933 s ] [ CPU TIME: 14424.863634 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.420921 GB ] [ VIRT MEM : 34.400902 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4835.854978 s ] [ CPU TIME: 14491.100284 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4852.363412 s ] [ CPU TIME: 14636.039351 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4852.371846 s ] [ CPU TIME: 14636.039750 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4852.400140 s ] [ CPU TIME: 14636.040106 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4852.422426 s ] [ CPU TIME: 14636.040411 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4852.431945 s ] [ CPU TIME: 14636.040717 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4852.444015 s ] [ CPU TIME: 14636.041040 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4852.455787 s ] [ CPU TIME: 14636.041387 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 26.871670 GB ] [ VIRT MEM : 36.817383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4852.467513 s ] [ CPU TIME: 14636.041864 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 26.921719 GB ] [ VIRT MEM : 36.864288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4852.755182 s ] [ CPU TIME: 14662.072734 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 26.921719 GB ] [ VIRT MEM : 36.864288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4852.781125 s ] [ CPU TIME: 14662.073492 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 26.921719 GB ] [ VIRT MEM : 36.864288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4852.794990 s ] [ CPU TIME: 14662.074049 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 29.421726 GB ] [ VIRT MEM : 39.364780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4853.499990 s ] [ CPU TIME: 14662.762936 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 30.052040 GB ] [ VIRT MEM : 39.990273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4854.329743 s ] [ CPU TIME: 14768.860441 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 30.052040 GB ] [ VIRT MEM : 39.990273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4854.346574 s ] [ CPU TIME: 14771.003332 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 30.052040 GB ] [ VIRT MEM : 39.990273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4854.430274 s ] [ CPU TIME: 14781.635515 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.052040 GB ] [ VIRT MEM : 39.990273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4854.430535 s ] [ CPU TIME: 14781.670274 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 133.5528692752123 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.5232463047 0.001359 0.241E-06 + 1 -193.5232470633 0.001357 0.904E-07 + 2 -193.5232474272 0.001356 0.358E-07 + 3 -193.5232475929 0.001357 0.102E-07 + 4 -193.5232476286 0.001358 0.218E-08 + 5 -193.5232476358 0.001358 0.486E-09 + 6 -193.5232476378 0.001358 0.144E-09 + 7 -193.5232476384 0.001358 0.419E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 106.378727 GB ] [ VIRT MEM : 144.249374 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34349.291939 s ] [ CPU TIME: 61377.085843 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.503639 GB ] [ VIRT MEM : 41.121914 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34355.025301 s ] [ CPU TIME: 61382.795237 s ] <<<<< .. + +* Energy of state 1 -193.5232476384178 +* S^2 of state 1 0.1358019206649925E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 26.369930 GB ] [ VIRT MEM : 37.995930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34977.247202 s ] [ CPU TIME: 65051.155658 s ] <<<<< .. + +* Number of generators 83885711 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 29.763950 GB ] [ VIRT MEM : 41.330391 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34980.457189 s ] [ CPU TIME: 65054.150168 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 30.393475 GB ] [ VIRT MEM : 41.955883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34981.265655 s ] [ CPU TIME: 65157.531047 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 30.393475 GB ] [ VIRT MEM : 41.955883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34981.276046 s ] [ CPU TIME: 65158.830741 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.402081 GB ] [ VIRT MEM : 41.957474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35033.081601 s ] [ CPU TIME: 65743.288520 s ] <<<<< .. + +* Number of selectors 83885711 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 41.668121 GB ] [ VIRT MEM : 53.208965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35039.001631 s ] [ CPU TIME: 65776.686180 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.5232476384178 + +.. >>>>> [ RES MEM : 49.484547 GB ] [ VIRT MEM : 61.026199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35093.437784 s ] [ CPU TIME: 70535.648958 s ] <<<<< .. + +* Number of generators 83885711 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 49.484547 GB ] [ VIRT MEM : 61.026199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35095.763780 s ] [ CPU TIME: 70537.974396 s ] <<<<< .. + +* Number of selectors 83885711 +* pt2_n_tasks_max 638 +* Number of tasks 84376592 +* Number of fragmented tasks 11335 +* Number of threads for PT2 128 +* Memory (Gb) 50.75175220135600 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 95 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 91 92 93 94 95 + 96 97 98 99 100 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 77.913891 GB ] [ VIRT MEM : 110.024895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35304.494747 s ] [ CPU TIME: 74841.809489 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 103.714428 GB ] [ VIRT MEM : 155.799137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35317.983353 s ] [ CPU TIME: 76381.167912 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 103.719212 GB ] [ VIRT MEM : 155.799137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35317.985531 s ] [ CPU TIME: 76381.451506 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 103.725506 GB ] [ VIRT MEM : 155.799137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35317.987435 s ] [ CPU TIME: 76381.695054 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 103.731548 GB ] [ VIRT MEM : 155.799137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35317.989240 s ] [ CPU TIME: 76381.927469 s ] <<<<< .. + + 3 -193.539978 0.273E-02 0.125694 0.212E-01 0.002331 0.363E-03 6239.5106 + 4 -193.539770 0.185E-02 0.125313 0.142E-01 0.002290 0.248E-03 7452.6318 + 5 -193.538805 0.174E-02 0.117370 0.137E-01 0.002169 0.227E-03 8530.8693 + 6 -193.539466 0.156E-02 0.123517 0.128E-01 0.002244 0.199E-03 9605.4454 + 7 -193.539653 0.132E-02 0.125192 0.109E-01 0.002267 0.169E-03 10245.4249 + 8 -193.540208 0.128E-02 0.129370 0.103E-01 0.002342 0.164E-03 11165.2630 + 9 -193.540148 0.112E-02 0.129252 0.904E-02 0.002327 0.145E-03 12054.6304 + 10 -193.540515 0.107E-02 0.132593 0.877E-02 0.002366 0.135E-03 12187.5510 + 11 -193.540200 0.102E-02 0.129934 0.836E-02 0.002327 0.129E-03 12282.3639 + 12 -193.540188 0.925E-03 0.129757 0.761E-02 0.002326 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0.707E-03 0.002341 0.998E-05 50312.7696 + 901 -193.540347 0.813E-04 0.131738 0.709E-03 0.002341 0.998E-05 50361.5619 diff --git a/output/cyclopentadiene_opt.fci4.out b/output/cyclopentadiene_opt.fci4.out new file mode 100644 index 0000000..9936ee5 --- /dev/null +++ b/output/cyclopentadiene_opt.fci4.out @@ -0,0 +1,1174 @@ +Master : irene4411 +Slaves : irene5654,irene4431,irene5631,irene4437,irene5636,irene5630,irene5643,irene5628,irene5655,irene5626,irene4432,irene5645,irene5637,irene5648,irene5640,irene5624,irene5653,irene5666,irene5663 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 cyclopentadiene_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 30/06/2021 10:12:31 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : cyclopentadiene_opt + + +Task server running : tcp://10.131.2.52:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000284 s ] [ CPU TIME: 0.041522 s ] <<<<< .. + +* mo_num 100 + MO map initialized: 12753775 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018833 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056574 s ] [ CPU TIME: 0.402264 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110619 s ] [ CPU TIME: 7.262225 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119364 s ] [ CPU TIME: 8.373032 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.155868 s ] [ CPU TIME: 13.009622 s ] <<<<< .. + + AO map initialized : 15487395 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.184813 s ] [ CPU TIME: 16.678498 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.185526 s ] [ CPU TIME: 16.773032 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.189006 s ] [ CPU TIME: 17.199831 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.189630 s ] [ CPU TIME: 17.280246 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.193781 s ] [ CPU TIME: 17.752129 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.200779 s ] [ CPU TIME: 18.584765 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.201921 s ] [ CPU TIME: 18.731727 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.205250 s ] [ CPU TIME: 19.146799 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022030 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.296776 s ] [ CPU TIME: 26.066459 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022232 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.303897 s ] [ CPU TIME: 26.976125 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022308 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.316954 s ] [ CPU TIME: 28.635358 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022312 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.320079 s ] [ CPU TIME: 29.033144 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022335 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.322994 s ] [ CPU TIME: 29.402808 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.233581 +C 6.000000 0.000000 1.175880 -0.300949 +C 6.000000 0.000000 -1.175880 -0.300949 +C 6.000000 0.000000 0.732987 0.972484 +C 6.000000 0.000000 -0.732987 0.972484 +H 1.000000 0.879125 0.000000 -1.886063 +H 1.000000 -0.879125 0.000000 -1.886063 +H 1.000000 0.000000 2.204290 -0.625046 +H 1.000000 0.000000 -2.204290 -0.625046 +H 1.000000 0.000000 1.346833 1.859276 +H 1.000000 0.000000 -1.346833 1.859276 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0783 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 126.203941345215 MB + Number of AO integrals : 10511221 + cpu time : 287.757692000000 s + wall time : 2.76001405715942 s ( x 104.259502321578 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.175701 GB ] [ VIRT MEM : 9.007198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.917382 s ] [ CPU TIME: 300.807843 s ] <<<<< .. + + Read mo_coef + Buffers : 34.28730 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.960964 GB ] [ VIRT MEM : 12.219952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.982258 s ] [ CPU TIME: 307.104608 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.960964 GB ] [ VIRT MEM : 12.219952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.983193 s ] [ CPU TIME: 307.227077 s ] <<<<< .. + + 3.809524 % in 3.70456910133362 s 223.579994201660 MB + Molecular integrals provided: + Size of MO map 223.579994201660 MB + Number of MO integrals: 12753775 + cpu time : 433.826536000000 s + wall time : 4.59076619148254 s ( x 94.4998106862637 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.635933 GB ] [ VIRT MEM : 9.479794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.509127 s ] [ CPU TIME: 734.899872 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.636147 GB ] [ VIRT MEM : 9.479794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.510676 s ] [ CPU TIME: 735.097277 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.636147 GB ] [ VIRT MEM : 9.479794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.547318 s ] [ CPU TIME: 739.750636 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.636147 GB ] [ VIRT MEM : 9.479794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.551055 s ] [ CPU TIME: 740.226157 s ] <<<<< .. + +* Dimension of the psi arrays 83886080 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 5.640110 GB ] [ VIRT MEM : 14.480778 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.464494 s ] [ CPU TIME: 3917.801372 s ] <<<<< .. + + Read psi_coef 83886080 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 6.890621 GB ] [ VIRT MEM : 15.731762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.530582 s ] [ CPU TIME: 4765.903577 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 6.890621 GB ] [ VIRT MEM : 15.731762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.531526 s ] [ CPU TIME: 4765.903894 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.890621 GB ] [ VIRT MEM : 15.731762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 463.532794 s ] [ CPU TIME: 4765.904159 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 3058283 +* Number of unique beta determinants 3057448 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.495914 GB ] [ VIRT MEM : 35.367073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562.218785 s ] [ CPU TIME: 9162.050458 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.495914 GB ] [ VIRT MEM : 35.367073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562.227176 s ] [ CPU TIME: 9162.885947 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 20.495937 GB ] [ VIRT MEM : 35.367073 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562.231351 s ] [ CPU TIME: 9163.300000 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.504120 GB ] [ VIRT MEM : 35.422558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562.406155 s ] [ CPU TIME: 9185.418668 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.504120 GB ] [ VIRT MEM : 35.422558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562.407184 s ] [ CPU TIME: 9185.551125 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 20.506042 GB ] [ VIRT MEM : 35.422558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 562.497523 s ] [ CPU TIME: 9197.114073 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 19.833218 GB ] [ VIRT MEM : 29.824036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3035.130438 s ] [ CPU TIME: 12586.811846 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.833218 GB ] [ VIRT MEM : 29.824036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3035.130605 s ] [ CPU TIME: 12586.811985 s ] <<<<< .. + +* Nuclear repulsion energy 156.8900159770432 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 19.833218 GB ] [ VIRT MEM : 29.824036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3035.131684 s ] [ CPU TIME: 12586.812398 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 24.521538 GB ] [ VIRT MEM : 34.513996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3038.897506 s ] [ CPU TIME: 12615.637882 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.524925 GB ] [ VIRT MEM : 34.513996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3039.008573 s ] [ CPU TIME: 12622.920360 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3055.578860 s ] [ CPU TIME: 12792.310011 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3055.579569 s ] [ CPU TIME: 12792.310307 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3055.580278 s ] [ CPU TIME: 12792.310584 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3055.592247 s ] [ CPU TIME: 12792.310870 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3055.593058 s ] [ CPU TIME: 12792.311106 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3055.608256 s ] [ CPU TIME: 12792.311451 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3055.609121 s ] [ CPU TIME: 12792.311713 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 26.984859 GB ] [ VIRT MEM : 36.930462 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3055.609938 s ] [ CPU TIME: 12792.311979 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 27.020676 GB ] [ VIRT MEM : 36.953922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3055.634471 s ] [ CPU TIME: 12795.331486 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 27.020676 GB ] [ VIRT MEM : 36.953922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3055.635462 s ] [ CPU TIME: 12795.460499 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 27.020676 GB ] [ VIRT MEM : 36.953922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3055.636269 s ] [ CPU TIME: 12795.563384 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 29.520721 GB ] [ VIRT MEM : 39.454414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3056.434037 s ] [ CPU TIME: 12818.962469 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 30.145073 GB ] [ VIRT MEM : 40.079906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3057.242820 s ] [ CPU TIME: 12922.411679 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 30.145073 GB ] [ VIRT MEM : 40.079906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3057.243673 s ] [ CPU TIME: 12922.527961 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 30.145073 GB ] [ VIRT MEM : 40.079906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3057.337488 s ] [ CPU TIME: 12934.441851 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.145073 GB ] [ VIRT MEM : 40.079906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3057.337752 s ] [ CPU TIME: 12934.475545 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 133.5528692752123 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.5232476384 0.001358 0.419E-10 + 1 -193.5232476385 0.001358 0.139E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 83.939411 GB ] [ VIRT MEM : 142.722431 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6872.647985 s ] [ CPU TIME: 18340.375708 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.564468 GB ] [ VIRT MEM : 39.594971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6875.309909 s ] [ CPU TIME: 18343.033315 s ] <<<<< .. + +* Energy of state 1 -193.5232476385439 +* S^2 of state 1 0.1357998247958330E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 26.431797 GB ] [ VIRT MEM : 36.468987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7527.926319 s ] [ CPU TIME: 21745.224538 s ] <<<<< .. + +* Number of generators 83885711 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 29.826164 GB ] [ VIRT MEM : 39.803448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7530.964174 s ] [ CPU TIME: 21764.912746 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 30.455853 GB ] [ VIRT MEM : 40.428940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7531.782202 s ] [ CPU TIME: 21869.535020 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 30.455853 GB ] [ VIRT MEM : 40.428940 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7531.805018 s ] [ CPU TIME: 21872.335495 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.458000 GB ] [ VIRT MEM : 40.434860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7583.857713 s ] [ CPU TIME: 22452.595103 s ] <<<<< .. + +* Number of selectors 83885711 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 41.721733 GB ] [ VIRT MEM : 51.686352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7589.752173 s ] [ CPU TIME: 22484.183000 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -193.5232476385439 + +.. >>>>> [ RES MEM : 49.542576 GB ] [ VIRT MEM : 59.503586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7640.482852 s ] [ CPU TIME: 27208.881002 s ] <<<<< .. + +* Number of generators 83885711 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 49.542576 GB ] [ VIRT MEM : 59.503586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7642.258735 s ] [ CPU TIME: 27210.656660 s ] <<<<< .. + +* Number of selectors 83885711 +* pt2_n_tasks_max 638 +* Number of tasks 87425747 +* Number of fragmented tasks 122364 +* Number of threads for PT2 128 +* Memory (Gb) 50.75175220135600 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 95 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 91 92 93 94 95 + 96 97 98 99 100 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 79.435574 GB ] [ VIRT MEM : 108.564781 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7882.881766 s ] [ CPU TIME: 31554.731311 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 143.144146 GB ] [ VIRT MEM : 179.385601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8051.697783 s ] [ CPU TIME: 47160.429880 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 143.149929 GB ] [ VIRT MEM : 179.385601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8051.706448 s ] [ CPU TIME: 47161.532219 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 143.154839 GB ] [ VIRT MEM : 179.385601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8051.713753 s ] [ CPU TIME: 47162.460000 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 143.156727 GB ] [ VIRT MEM : 179.385601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8051.718324 s ] [ CPU TIME: 47163.043413 s ] <<<<< .. + + 3 -193.539159 0.158E-02 0.120888 0.125E-01 0.002211 0.214E-03 6092.7216 + 4 -193.540438 0.176E-02 0.131410 0.143E-01 0.002370 0.226E-03 7228.9097 + 5 -193.539938 0.143E-02 0.127535 0.116E-01 0.002304 0.185E-03 8163.7762 + 6 -193.539586 0.121E-02 0.125252 0.961E-02 0.002253 0.158E-03 9061.5648 + 7 -193.539338 0.105E-02 0.123413 0.828E-02 0.002220 0.137E-03 9566.0735 + 8 -193.539476 0.913E-03 0.124960 0.730E-02 0.002231 0.118E-03 10341.6740 + 9 -193.539444 0.802E-03 0.125037 0.641E-02 0.002219 0.105E-03 11106.6726 + 10 -193.539778 0.793E-03 0.128388 0.667E-02 0.002254 0.997E-04 11211.8704 + 11 -193.539879 0.723E-03 0.128596 0.602E-02 0.002276 0.927E-04 11312.4226 + 12 -193.539704 0.682E-03 0.127125 0.568E-02 0.002254 0.874E-04 11633.2676 + 13 -193.539683 0.626E-03 0.126754 0.523E-02 0.002254 0.802E-04 11724.6341 + 14 -193.540046 0.686E-03 0.129485 0.558E-02 0.002302 0.886E-04 12189.4985 + 15 -193.539870 0.662E-03 0.128137 0.536E-02 0.002277 0.860E-04 12461.4843 + 16 -193.539855 0.619E-03 0.128333 0.502E-02 0.002269 0.808E-04 12531.0816 + 17 -193.539865 0.581E-03 0.128859 0.474E-02 0.002267 0.758E-04 12612.6542 + 18 -193.539885 0.548E-03 0.128931 0.447E-02 0.002271 0.716E-04 12853.5233 + 19 -193.540018 0.535E-03 0.130097 0.439E-02 0.002285 0.693E-04 13243.8519 + 20 -193.539876 0.528E-03 0.128759 0.438E-02 0.002270 0.675E-04 13707.2154 + 21 -193.539834 0.503E-03 0.128165 0.420E-02 0.002269 0.642E-04 13801.9201 + 22 -193.539754 0.486E-03 0.127809 0.402E-02 0.002255 0.627E-04 13920.9286 + 23 -193.539749 0.464E-03 0.127563 0.385E-02 0.002258 0.599E-04 14072.4460 + 24 -193.539769 0.445E-03 0.127704 0.368E-02 0.002260 0.574E-04 14185.8714 + 25 -193.539797 0.427E-03 0.127753 0.353E-02 0.002266 0.553E-04 14294.7469 + 26 -193.539844 0.413E-03 0.128186 0.342E-02 0.002270 0.533E-04 14381.7508 + 27 -193.539780 0.403E-03 0.127679 0.333E-02 0.002262 0.519E-04 14924.4074 + 28 -193.539883 0.402E-03 0.128448 0.330E-02 0.002276 0.520E-04 15022.5718 + 29 -193.539924 0.390E-03 0.128747 0.320E-02 0.002281 0.504E-04 15339.9162 + 30 -193.539929 0.376E-03 0.128802 0.309E-02 0.002281 0.486E-04 15706.6046 + 31 -193.539918 0.364E-03 0.128943 0.299E-02 0.002277 0.472E-04 15728.3686 + 32 -193.539992 0.360E-03 0.129454 0.294E-02 0.002289 0.470E-04 16009.4763 + 33 -193.539880 0.367E-03 0.128458 0.302E-02 0.002276 0.474E-04 16164.0507 + 34 -193.539873 0.356E-03 0.128341 0.293E-02 0.002276 0.461E-04 16393.8692 + 35 -193.539813 0.351E-03 0.127730 0.291E-02 0.002270 0.451E-04 16481.3862 + 36 -193.539807 0.341E-03 0.127466 0.284E-02 0.002273 0.439E-04 16604.6859 + 37 -193.539757 0.336E-03 0.126912 0.282E-02 0.002269 0.429E-04 16705.2143 + 38 -193.539735 0.327E-03 0.126612 0.276E-02 0.002268 0.418E-04 16838.4785 + 39 -193.539635 0.334E-03 0.125845 0.280E-02 0.002254 0.429E-04 16888.5770 + 40 -193.539569 0.332E-03 0.125263 0.279E-02 0.002246 0.426E-04 16981.7283 + 41 -193.539593 0.325E-03 0.125537 0.274E-02 0.002248 0.416E-04 17129.2713 + 42 -193.539681 0.329E-03 0.126308 0.278E-02 0.002257 0.417E-04 17281.1305 + 43 -193.539687 0.322E-03 0.126318 0.271E-02 0.002259 0.407E-04 17469.0073 + 44 -193.539653 0.316E-03 0.126035 0.267E-02 0.002254 0.401E-04 17575.9030 + 45 -193.539586 0.316E-03 0.125461 0.267E-02 0.002246 0.400E-04 17652.4664 + 46 -193.539616 0.311E-03 0.125801 0.263E-02 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857 -193.540310 0.857E-04 0.131319 0.729E-03 0.002338 0.107E-04 38712.8313 + 859 -193.540312 0.855E-04 0.131331 0.727E-03 0.002339 0.107E-04 38783.4202 + 864 -193.540312 0.852E-04 0.131333 0.724E-03 0.002339 0.107E-04 38798.9502 + 865 -193.540311 0.851E-04 0.131331 0.723E-03 0.002338 0.107E-04 38979.9671 + 883 -193.540298 0.850E-04 0.131220 0.723E-03 0.002337 0.106E-04 38981.1056 + 889 -193.540317 0.851E-04 0.131387 0.724E-03 0.002339 0.106E-04 38990.6655 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.339166245193191E-003 + ------- + +.. >>>>> [ RES MEM : 48.807533 GB ] [ VIRT MEM : 61.854092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47031.107561 s ] [ CPU TIME: 4924704.233418 s ] <<<<< .. + +* Number of generators 83885711 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 48.807545 GB ] [ VIRT MEM : 61.854092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47033.177585 s ] [ CPU TIME: 4924706.303197 s ] <<<<< .. + +* Number of selectors 83885711 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9767340584423050 + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -193.52324764 +# PT2 -0.01706952 0.00008512 +# rPT2 -0.01702968 0.00008492 +# +# E+PT2 -193.54031716 0.00008512 +# E+rPT2 -193.54027732 0.00008492 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 1.357998247958330E-003 + E = -193.523247638544 + Variance = 0.131387329565767 +/- 7.236802228694889E-004 + PT norm = 4.836492784232384E-002 +/- 1.100483735023622E-004 + PT2 = -1.706951647081147E-002 +/- 8.511778867253699E-005 + rPT2 = -1.702968121534613E-002 +/- 8.491914866640599E-005 + E+PT2 = -193.540317155015 +/- 8.511778867253699E-005 + E+rPT2 = -193.540277319759 +/- 8.491914866640599E-005 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 51.932671 GB ] [ VIRT MEM : 61.854092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47067.213799 s ] [ CPU TIME: 4928241.018517 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 = 156.890015977043 + Ven = -763.030467806283 + Vee = 219.162432597041 + Vecp = 0.000000000000000E+000 + T = 193.454771593655 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.932827 GB ] [ VIRT MEM : 61.854275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47528.550002 s ] [ CPU TIME: 4987145.108056 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.932854 GB ] [ VIRT MEM : 61.854275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47528.757812 s ] [ CPU TIME: 4987170.061973 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.932854 GB ] [ VIRT MEM : 61.854275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47528.948587 s ] [ CPU TIME: 4987191.147320 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 51.932858 GB ] [ VIRT MEM : 61.854275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47530.882496 s ] [ CPU TIME: 4987287.299755 s ] <<<<< .. + +* Number of unique alpha determinants 5431212 +* Number of unique beta determinants 5422885 +* Saved determinants 167772160 + +.. >>>>> [ RES MEM : 78.427799 GB ] [ VIRT MEM : 88.371189 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59793.211073 s ] [ CPU TIME: 5017427.937754 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 167772160 +* Number of threads for diagonalization 128 +* Memory(Gb) 163.5081135816872 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -193.5232476385 0.001358 0.556E-03 + 1 -193.5268830737 0.001066 0.338E-04 diff --git a/output/furan_opt.fci.out b/output/furan_opt.fci.out new file mode 100644 index 0000000..1446b68 --- /dev/null +++ b/output/furan_opt.fci.out @@ -0,0 +1,8538 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 furan_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 : furan_opt + + +Task server running : tcp://10.131.16.190:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000285 s ] [ CPU TIME: 0.040051 s ] <<<<< .. + +* mo_num 90 + MO map initialized: 8386560 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018581 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125739 s ] [ CPU TIME: 0.318548 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018902 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.388499 s ] [ CPU TIME: 33.684544 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018902 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.454302 s ] [ CPU TIME: 42.044605 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018902 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.529345 s ] [ CPU TIME: 44.590365 s ] <<<<< .. + + AO map initialized : 10399080 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019100 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.651274 s ] [ CPU TIME: 60.049435 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019100 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.652062 s ] [ CPU TIME: 60.149983 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019157 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.737436 s ] [ CPU TIME: 70.973763 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019157 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.738341 s ] [ CPU TIME: 71.087898 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019211 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.855254 s ] [ CPU TIME: 85.882175 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.350782 s ] [ CPU TIME: 129.664397 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.358338 s ] [ CPU TIME: 129.665280 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.601253 s ] [ CPU TIME: 142.514662 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021954 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.856740 s ] [ CPU TIME: 170.848243 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.859668 s ] [ CPU TIME: 171.224768 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022217 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.083727 s ] [ CPU TIME: 199.680232 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022232 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.312541 s ] [ CPU TIME: 228.737574 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022255 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.497785 s ] [ CPU TIME: 252.266455 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.092041 -0.317778 +C 6.000000 0.000000 -1.092041 -0.317778 +C 6.000000 0.000000 0.716234 0.986050 +C 6.000000 0.000000 -0.716234 0.986050 +O 8.000000 0.000000 0.000000 -1.132150 +H 1.000000 0.000000 2.044409 -0.813693 +H 1.000000 0.000000 -2.044409 -0.813693 +H 1.000000 0.000000 1.371462 1.837134 +H 1.000000 0.000000 -1.371462 1.837134 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0737 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 64.6799888610840 MB + Number of AO integrals : 5467665 + cpu time : 414.932112000000 s + wall time : 3.83403515815735 s ( x 108.223345609438 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.103657 GB ] [ VIRT MEM : 8.936878 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.366027 s ] [ CPU TIME: 459.854132 s ] <<<<< .. + + Read mo_coef + Buffers : 25.31765 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.628120 GB ] [ VIRT MEM : 11.256390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.750692 s ] [ CPU TIME: 488.333069 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.628120 GB ] [ VIRT MEM : 11.256390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.751544 s ] [ CPU TIME: 488.443849 s ] <<<<< .. + + 6.315790 % in 2.51157212257385 s 159.965335845947 MB + Molecular integrals provided: + Size of MO map 159.965335845947 MB + Number of MO integrals: 8386560 + cpu time : 291.614074000000 s + wall time : 3.25202488899231 s ( x 89.6715381813579 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.592934 GB ] [ VIRT MEM : 9.449490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.643597 s ] [ CPU TIME: 754.712013 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.592934 GB ] [ VIRT MEM : 9.449490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.721307 s ] [ CPU TIME: 764.582844 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.592934 GB ] [ VIRT MEM : 9.449490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.919265 s ] [ CPU TIME: 776.230632 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.592934 GB ] [ VIRT MEM : 9.449490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.922302 s ] [ CPU TIME: 776.230902 s ] <<<<< .. + +* Dimension of the psi arrays 163840 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.597755 GB ] [ VIRT MEM : 9.454384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.928319 s ] [ CPU TIME: 776.234710 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.598740 GB ] [ VIRT MEM : 9.454384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.062710 s ] [ CPU TIME: 776.236023 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.598740 GB ] [ VIRT MEM : 9.454384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.063451 s ] [ CPU TIME: 776.236266 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.225044 GB ] [ VIRT MEM : 11.340256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.468841 s ] [ CPU TIME: 811.977584 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.225044 GB ] [ VIRT MEM : 11.340256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.469458 s ] [ CPU TIME: 811.977871 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.225044 GB ] [ VIRT MEM : 11.340256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.654593 s ] [ CPU TIME: 811.978497 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.236027 GB ] [ VIRT MEM : 11.395741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.793896 s ] [ CPU TIME: 829.558000 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.236027 GB ] [ VIRT MEM : 11.395741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.794827 s ] [ CPU TIME: 829.680346 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.237144 GB ] [ VIRT MEM : 11.395741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.873243 s ] [ CPU TIME: 839.714185 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.237144 GB ] [ VIRT MEM : 11.395741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.874368 s ] [ CPU TIME: 839.857394 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.237144 GB ] [ VIRT MEM : 11.395741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.874640 s ] [ CPU TIME: 839.892176 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082297632074 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.237144 GB ] [ VIRT MEM : 11.395741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.875472 s ] [ CPU TIME: 839.999127 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.246204 GB ] [ VIRT MEM : 11.404331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.281298 s ] [ CPU TIME: 888.001100 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.404465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.640449 s ] [ CPU TIME: 963.244781 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.644312 s ] [ CPU TIME: 963.710990 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.645315 s ] [ CPU TIME: 963.839177 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.646227 s ] [ CPU TIME: 963.955542 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.646976 s ] [ CPU TIME: 964.050941 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.647692 s ] [ CPU TIME: 964.142062 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.648525 s ] [ CPU TIME: 964.245566 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.649333 s ] [ CPU TIME: 964.351614 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.650164 s ] [ CPU TIME: 964.457403 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.246712 GB ] [ VIRT MEM : 11.409359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.651060 s ] [ CPU TIME: 964.570601 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285900 GB ] [ VIRT MEM : 11.488503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.671699 s ] [ CPU TIME: 966.936017 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285900 GB ] [ VIRT MEM : 11.488503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.672614 s ] [ CPU TIME: 967.050978 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.285900 GB ] [ VIRT MEM : 11.488503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.704565 s ] [ CPU TIME: 971.109554 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.285900 GB ] [ VIRT MEM : 11.488503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.711307 s ] [ CPU TIME: 971.967260 s ] <<<<< .. + +* Energy of state 1 -228.6407243389082 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.286057 GB ] [ VIRT MEM : 11.488697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.507765 s ] [ CPU TIME: 1097.321739 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.286057 GB ] [ VIRT MEM : 11.488697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.508416 s ] [ CPU TIME: 1097.322019 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.286057 GB ] [ VIRT MEM : 11.488697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.510945 s ] [ CPU TIME: 1097.603151 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.286057 GB ] [ VIRT MEM : 11.488697 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.511896 s ] [ CPU TIME: 1097.725706 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.286297 GB ] [ VIRT MEM : 11.493591 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.512634 s ] [ CPU TIME: 1097.820887 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.286530 GB ] [ VIRT MEM : 11.498581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.513810 s ] [ CPU TIME: 1097.970666 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6407243389082 +* 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 : 1.292622 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.145040 s ] [ CPU TIME: 1125.022186 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.292728 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.228912 s ] [ CPU TIME: 1125.104484 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.292728 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.229762 s ] [ CPU TIME: 1125.104745 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.292728 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.230466 s ] [ CPU TIME: 1125.104987 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.292728 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.231108 s ] [ CPU TIME: 1125.105212 s ] <<<<< .. + + Overlap of perturbed states: + 0.391869122577517 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4074264965662731E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.64072434 +# PT2 -0.88780755 0.00000000 +# rPT2 -0.63785275 0.00000000 +# +# E+PT2 -229.52853189 0.00000000 +# E+rPT2 -229.27857709 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.640724338908 + Variance = 2.49581778364791 +/- 0.000000000000000E+000 + PT norm = 0.625994506826951 +/- 0.000000000000000E+000 + PT2 = -0.887807548256746 +/- 0.000000000000000E+000 + rPT2 = -0.637852750560821 +/- 0.000000000000000E+000 + E+PT2 = -229.528531887165 +/- 0.000000000000000E+000 + E+rPT2 = -229.278577089469 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.292973 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.503820 s ] [ CPU TIME: 1125.379259 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.087836612975 + Vee = 239.678147025250 + Vecp = 0.000000000000000E+000 + T = 228.660735485609 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.301533 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.386587 s ] [ CPU TIME: 1181.853385 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.301537 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.390522 s ] [ CPU TIME: 1182.351334 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.301537 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.394431 s ] [ CPU TIME: 1182.842294 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.301537 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.433000 s ] [ CPU TIME: 1187.720614 s ] <<<<< .. + +* Saved determinants 5 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.301922 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.495651 s ] [ CPU TIME: 1195.685829 s ] <<<<< .. + +* Energy of state 1 -228.7141410229638 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.302109 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.562997 s ] [ CPU TIME: 1204.250227 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 : 1.302109 GB ] [ VIRT MEM : 11.504456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.563870 s ] [ CPU TIME: 1204.364796 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7141410229638 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.277315226960828 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1096791370234537 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.71414102 +# PT2 -0.73439268 0.00000000 +# rPT2 -0.57495023 0.00000000 +# +# E+PT2 -229.44853371 0.00000000 +# E+rPT2 -229.28909125 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.714141022964 + Variance = 2.28264207653387 +/- 0.000000000000000E+000 + PT norm = 0.526607279631442 +/- 0.000000000000000E+000 + PT2 = -0.734392683262975 +/- 0.000000000000000E+000 + rPT2 = -0.574950229795935 +/- 0.000000000000000E+000 + E+PT2 = -229.448533706227 +/- 0.000000000000000E+000 + E+rPT2 = -229.289091252760 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.286708134304 + Vee = 239.638265063282 + Vecp = 0.000000000000000E+000 + T = 228.826072284851 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6379 -229.38519425 + =========== =================== + +* Saved determinants 10 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.316639 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.845895 s ] [ CPU TIME: 1426.568635 s ] <<<<< .. + +* Energy of state 1 -228.7692396091000 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.316654 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.087762 s ] [ CPU TIME: 1602.078831 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 : 1.316654 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 40.088940 s ] [ CPU TIME: 1602.175843 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.7692396091000 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.229389884167558 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1933976079282668 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.76923961 +# PT2 -0.64567953 0.00000000 +# rPT2 -0.52520322 0.00000000 +# +# E+PT2 -229.41491914 0.00000000 +# E+rPT2 -229.29444283 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.769239609100 + Variance = 2.13079350519903 +/- 0.000000000000000E+000 + PT norm = 0.478946640209071 +/- 0.000000000000000E+000 + PT2 = -0.645679529722500 +/- 0.000000000000000E+000 + rPT2 = -0.525203223190421 +/- 0.000000000000000E+000 + E+PT2 = -229.414919138822 +/- 0.000000000000000E+000 + E+rPT2 = -229.294442832290 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.306067628258 + Vee = 239.541400074778 + Vecp = 0.000000000000000E+000 + T = 228.887198181172 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5750 -229.35094205 + -0.6379 -229.36962453 + =========== =================== + +* Saved determinants 20 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.322880 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.372894 s ] [ CPU TIME: 1896.558339 s ] <<<<< .. + +* Energy of state 1 -228.8233006066218 +* S^2 of state 1 0.2548039024646876E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.322933 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.191287 s ] [ CPU TIME: 2072.035686 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 14 +* Number of unique alpha determinants 14 + +.. >>>>> [ RES MEM : 1.322945 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.192217 s ] [ CPU TIME: 2072.129314 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8233006066218 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.187777990008265 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2763680941194950 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.82330061 +# PT2 -0.55976882 0.00000000 +# rPT2 -0.47127395 0.00000000 +# +# E+PT2 -229.38306943 0.00000000 +# E+rPT2 -229.29457455 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 2.548039024646876E-002 + E = -228.823300606622 + Variance = 1.95729611217320 +/- 0.000000000000000E+000 + PT norm = 0.433333578214595 +/- 0.000000000000000E+000 + PT2 = -0.559768821149891 +/- 0.000000000000000E+000 + rPT2 = -0.471273946696046 +/- 0.000000000000000E+000 + E+PT2 = -229.383069427772 +/- 0.000000000000000E+000 + E+rPT2 = -229.294574553318 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.324114936845 + Vee = 239.450236019631 + Vecp = 0.000000000000000E+000 + T = 228.942348547385 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5252 -229.29572563 + -0.5750 -229.32003700 + -0.6379 -229.34351452 + =========== =================== + +* Saved determinants 40 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.323635 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.320769 s ] [ CPU TIME: 2381.178177 s ] <<<<< .. + +* Energy of state 1 -228.8692256158442 +* S^2 of state 1 0.3713931091993093E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.323692 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.492268 s ] [ CPU TIME: 2535.548367 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 23 + +.. >>>>> [ RES MEM : 1.323692 GB ] [ VIRT MEM : 11.513046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.492719 s ] [ CPU TIME: 2535.606326 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.8692256158442 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.162668877508189 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3459581426844748 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.86922562 +# PT2 -0.49656869 0.00000000 +# rPT2 -0.42709382 0.00000000 +# +# E+PT2 -229.36579431 0.00000000 +# E+rPT2 -229.29631944 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 3.713931091993093E-002 + E = -228.869225615844 + Variance = 1.79425206713115 +/- 0.000000000000000E+000 + PT norm = 0.403322299790365 +/- 0.000000000000000E+000 + PT2 = -0.496568692946416 +/- 0.000000000000000E+000 + rPT2 = -0.427093820564504 +/- 0.000000000000000E+000 + E+PT2 = -229.365794308791 +/- 0.000000000000000E+000 + E+rPT2 = -229.296319436409 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.298414483504 + Vee = 239.358302084680 + Vecp = 0.000000000000000E+000 + T = 228.962657019773 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4713 -229.31318740 + -0.5252 -229.30390144 + -0.5750 -229.31549640 + -0.6379 -229.33260686 + =========== =================== + +* Saved determinants 80 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.324963 GB ] [ VIRT MEM : 11.516315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.618863 s ] [ CPU TIME: 2819.756256 s ] <<<<< .. + +* Energy of state 1 -228.9155454925314 +* S^2 of state 1 0.2227222829615489E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.325108 GB ] [ VIRT MEM : 11.516499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.492757 s ] [ CPU TIME: 2995.232320 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 51 +* Number of unique alpha determinants 51 + +.. >>>>> [ RES MEM : 1.325134 GB ] [ VIRT MEM : 11.516499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.494007 s ] [ CPU TIME: 2995.345547 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.9155454925314 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.140035100328611 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4131394321930589 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.91554549 +# PT2 -0.44085639 0.00000000 +# rPT2 -0.38670423 0.00000000 +# +# E+PT2 -229.35640188 0.00000000 +# E+rPT2 -229.30224972 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 2.227222829615489E-002 + E = -228.915545492531 + Variance = 1.61558064447336 +/- 0.000000000000000E+000 + PT norm = 0.374212640524891 +/- 0.000000000000000E+000 + PT2 = -0.440856391862829 +/- 0.000000000000000E+000 + rPT2 = -0.386704226681928 +/- 0.000000000000000E+000 + E+PT2 = -229.356401884394 +/- 0.000000000000000E+000 + E+rPT2 = -229.302249719213 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.271585582321 + Vee = 239.277122348426 + Vecp = 0.000000000000000E+000 + T = 228.970687978156 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4271 -229.35902834 + -0.4713 -229.33624781 + -0.5252 -229.32075757 + -0.5750 -229.32328380 + -0.6379 -229.33328353 + =========== =================== + +* Saved determinants 160 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.335072 GB ] [ VIRT MEM : 11.521198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104.701302 s ] [ CPU TIME: 3310.862192 s ] <<<<< .. + +* Energy of state 1 -228.9621348746800 +* S^2 of state 1 0.2815209171706055E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.335072 GB ] [ VIRT MEM : 11.521198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.427885 s ] [ CPU TIME: 3486.366764 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 72 +* Number of unique alpha determinants 72 + +.. >>>>> [ RES MEM : 1.335072 GB ] [ VIRT MEM : 11.521198 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.429187 s ] [ CPU TIME: 3486.485274 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.9621348746800 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.114119969516765 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4799584379641594 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.96213487 +# PT2 -0.38487090 0.00000000 +# rPT2 -0.34544834 0.00000000 +# +# E+PT2 -229.34700577 0.00000000 +# E+rPT2 -229.30758322 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 2.815209171706055E-002 + E = -228.962134874680 + Variance = 1.48084547207908 +/- 0.000000000000000E+000 + PT norm = 0.337816473128184 +/- 0.000000000000000E+000 + PT2 = -0.384870896686999 +/- 0.000000000000000E+000 + rPT2 = -0.345448342384466 +/- 0.000000000000000E+000 + E+PT2 = -229.347005771367 +/- 0.000000000000000E+000 + E+rPT2 = -229.307583217064 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.271188736600 + Vee = 239.211689633114 + Vecp = 0.000000000000000E+000 + T = 228.989134465599 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3867 -229.35224225 + -0.4271 -229.35534854 + -0.4713 -229.34384613 + -0.5252 -229.33117151 + -0.5750 -229.33015703 + -0.6379 -229.33582444 + =========== =================== + +* Saved determinants 320 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.348049 GB ] [ VIRT MEM : 11.530754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.452104 s ] [ CPU TIME: 3853.863419 s ] <<<<< .. + +* Energy of state 1 -229.0124902582454 +* S^2 of state 1 0.2533853599621461E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.348183 GB ] [ VIRT MEM : 11.530754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.420718 s ] [ CPU TIME: 4029.303582 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 133 +* Number of unique alpha determinants 133 + +.. >>>>> [ RES MEM : 1.348183 GB ] [ VIRT MEM : 11.530754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 138.422195 s ] [ CPU TIME: 4029.443262 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -229.0124902582454 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 9.317176412008693E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5485682716963608 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.01249026 +# PT2 -0.33211251 0.00000000 +# rPT2 -0.30380634 0.00000000 +# +# E+PT2 -229.34460277 0.00000000 +# E+rPT2 -229.31629660 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.533853599621461E-002 + E = -229.012490258245 + Variance = 1.33570229885584 +/- 0.000000000000000E+000 + PT norm = 0.305240502096440 +/- 0.000000000000000E+000 + PT2 = -0.332112514234452 +/- 0.000000000000000E+000 + rPT2 = -0.303806341450628 +/- 0.000000000000000E+000 + E+PT2 = -229.344602772480 +/- 0.000000000000000E+000 + E+rPT2 = -229.316296599696 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.259487707651 + Vee = 239.128656720844 + Vecp = 0.000000000000000E+000 + T = 229.010110965355 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3454 -229.37986657 + -0.3867 -229.36724500 + -0.4271 -229.36370792 + -0.4713 -229.35408903 + -0.5252 -229.34261593 + -0.5750 -229.33926404 + -0.6379 -229.34155457 + =========== =================== + +* Saved determinants 640 + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.362362 GB ] [ VIRT MEM : 11.545044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.635623 s ] [ CPU TIME: 4447.362496 s ] <<<<< .. + +* Energy of state 1 -229.0617829840713 +* S^2 of state 1 0.1948793085542728E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.362362 GB ] [ VIRT MEM : 11.545044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.060695 s ] [ CPU TIME: 4514.231482 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 : 1.362362 GB ] [ VIRT MEM : 11.545044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.061531 s ] [ CPU TIME: 4514.338688 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -229.0617829840713 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 7.510134374080261E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6127195279265215 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.06178298 +# PT2 -0.28436624 0.00000000 +# rPT2 -0.26450180 0.00000000 +# +# E+PT2 -229.34614922 0.00000000 +# E+rPT2 -229.32628478 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.948793085542728E-002 + E = -229.061782984071 + Variance = 1.20517021119914 +/- 0.000000000000000E+000 + PT norm = 0.274046243799842 +/- 0.000000000000000E+000 + PT2 = -0.284366239890986 +/- 0.000000000000000E+000 + rPT2 = -0.264501799338783 +/- 0.000000000000000E+000 + E+PT2 = -229.346149223962 +/- 0.000000000000000E+000 + E+rPT2 = -229.326284783410 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.257036285758 + Vee = 239.053879384764 + Vecp = 0.000000000000000E+000 + T = 229.033144153716 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3038 -229.39350074 + -0.3454 -229.38702604 + -0.3867 -229.37737700 + -0.4271 -229.37233761 + -0.4713 -229.36380897 + -0.5252 -229.35340362 + -0.5750 -229.34879369 + =========== =================== + +* Number of unique alpha determinants 404 +* Number of unique beta determinants 404 +* Saved determinants 1280 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.376190 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.418125 s ] [ CPU TIME: 4981.291799 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.376190 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.427606 s ] [ CPU TIME: 4982.480815 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.376190 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.451734 s ] [ CPU TIME: 4985.547752 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.376190 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.464654 s ] [ CPU TIME: 4987.188986 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.376190 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.464902 s ] [ CPU TIME: 4987.221468 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) 0.4057038575410843E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.0617829841 0.019488 0.142E-01 + 1 -229.1083614471 0.017200 0.164E-03 + 2 -229.1087849979 0.016931 0.372E-05 + 3 -229.1087948675 0.016851 0.889E-07 + 4 -229.1087951150 0.016848 0.192E-08 + 5 -229.1087951209 0.016849 0.474E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.377544 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.476677 s ] [ CPU TIME: 4988.726345 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.377544 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.476944 s ] [ CPU TIME: 4988.761468 s ] <<<<< .. + +* Energy of state 1 -229.1087951209249 +* S^2 of state 1 0.1684858463162621E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.377644 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171.887150 s ] [ CPU TIME: 5164.275718 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 52 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.377644 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171.894706 s ] [ CPU TIME: 5164.382430 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -229.1087951209249 + +.. >>>>> [ RES MEM : 1.377720 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171.897549 s ] [ CPU TIME: 5164.745450 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 52 + +.. >>>>> [ RES MEM : 1.377720 GB ] [ VIRT MEM : 11.560680 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171.904432 s ] [ CPU TIME: 5165.626081 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) 0.3234629184007645E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.349231 0.392E-03 1.077071 0.303E-02 0.060061 0.536E-04 1.1626 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.008353535320108E-002 + ------- + +.. >>>>> [ RES MEM : 1.395214 GB ] [ VIRT MEM : 11.577202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.389685 s ] [ CPU TIME: 5350.970332 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 52 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.395214 GB ] [ VIRT MEM : 11.577202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.397109 s ] [ CPU TIME: 5351.536343 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6721757751926736 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.10879512 +# PT2 -0.24065876 0.00015052 +# rPT2 -0.22701868 0.00014199 +# +# E+PT2 -229.34945388 0.00015052 +# E+rPT2 -229.33581380 0.00014199 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.684858463162621E-002 + E = -229.108795120925 + Variance = 1.07876117753283 +/- 1.228384128119688E-003 + PT norm = 0.245119430794870 +/- 4.809519974876791E-005 + PT2 = -0.240658761118806 +/- 1.505223402839450E-004 + rPT2 = -0.227018676446684 +/- 1.419910179378398E-004 + E+PT2 = -229.349453882044 +/- 1.505223402839450E-004 + E+rPT2 = -229.335813797372 +/- 1.419910179378398E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.256552283859 + Vee = 238.982231131964 + Vecp = 0.000000000000000E+000 + T = 229.057296267763 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2645 -229.39352682 + -0.3038 -229.39351463 + -0.3454 -229.38985404 + -0.3867 -229.38300053 + -0.4271 -229.37832486 + -0.4713 -229.37110762 + -0.5252 -229.36203076 + =========== =================== + +* Number of unique alpha determinants 663 +* Number of unique beta determinants 663 +* Saved determinants 2560 + +.. >>>>> [ RES MEM : 1.396351 GB ] [ VIRT MEM : 11.577202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.312378 s ] [ CPU TIME: 5610.316608 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) 0.7209420204162598E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.1087951209 0.016849 0.132E-01 + 1 -229.1542775779 0.014289 0.182E-03 + 2 -229.1548011412 0.014517 0.555E-05 + 3 -229.1548171990 0.014549 0.206E-06 + 4 -229.1548178406 0.014550 0.749E-08 + 5 -229.1548178655 0.014550 0.251E-09 + 6 -229.1548178664 0.014550 0.816E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.388557 GB ] [ VIRT MEM : 11.573544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.333589 s ] [ CPU TIME: 5613.030567 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.388557 GB ] [ VIRT MEM : 11.573544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.333867 s ] [ CPU TIME: 5613.069708 s ] <<<<< .. + +* Energy of state 1 -229.1548178663550 +* S^2 of state 1 0.1454969908691551E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.388847 GB ] [ VIRT MEM : 11.573544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.560052 s ] [ CPU TIME: 5786.679167 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 64 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.388870 GB ] [ VIRT MEM : 11.573544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.568680 s ] [ CPU TIME: 5786.867276 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -229.1548178663550 + +.. >>>>> [ RES MEM : 1.389076 GB ] [ VIRT MEM : 11.573544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.572254 s ] [ CPU TIME: 5787.326417 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 64 + +.. >>>>> [ RES MEM : 1.389076 GB ] [ VIRT MEM : 11.573544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.577712 s ] [ CPU TIME: 5788.022424 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) 0.5690028220415115E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.354194 0.417E-03 0.955923 0.302E-02 0.046711 0.783E-04 1.9264 + 34 -229.354222 0.775E-04 0.953059 0.524E-03 0.046782 0.132E-04 2.9858 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.679009967786212E-002 + ------- + +.. >>>>> [ RES MEM : 1.441547 GB ] [ VIRT MEM : 11.617512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.903017 s ] [ CPU TIME: 6208.196857 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 64 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.441547 GB ] [ VIRT MEM : 11.617512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.909320 s ] [ CPU TIME: 6208.683924 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7285953245682287 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.15481787 +# PT2 -0.19945305 0.00006752 +# rPT2 -0.19053777 0.00006451 +# +# E+PT2 -229.35427092 0.00006752 +# E+rPT2 -229.34535564 0.00006451 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.454969908691551E-002 + E = -229.154817866355 + Variance = 0.953370592804803 +/- 5.089721644487988E-004 + PT norm = 0.216310193189924 +/- 2.567852894545141E-005 + PT2 = -0.199453050163206 +/- 6.752350448472080E-005 + rPT2 = -0.190537768961118 +/- 6.450529528842545E-005 + E+PT2 = -229.354270916518 +/- 6.752350448472080E-005 + E+rPT2 = -229.345355635316 +/- 6.450529528842545E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.244688960865 + Vee = 238.903613450176 + Vecp = 0.000000000000000E+000 + T = 229.078027881127 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2270 -229.39519213 + -0.2645 -229.39443484 + -0.3038 -229.39410514 + -0.3454 -229.39166907 + -0.3867 -229.38668132 + -0.4271 -229.38269383 + -0.4713 -229.37669331 + =========== =================== + +* Number of unique alpha determinants 1172 +* Number of unique beta determinants 1172 +* Saved determinants 5120 + +.. >>>>> [ RES MEM : 1.442524 GB ] [ VIRT MEM : 11.617512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.639765 s ] [ CPU TIME: 6488.797485 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) 0.1346694305539131E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.1548178664 0.014550 0.112E-01 + 1 -229.1955888181 0.011288 0.177E-03 + 2 -229.1961553621 0.010956 0.607E-05 + 3 -229.1961747631 0.010868 0.254E-06 + 4 -229.1961755902 0.010846 0.119E-07 + 5 -229.1961756290 0.010843 0.667E-09 + 6 -229.1961756310 0.010843 0.308E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.446213 GB ] [ VIRT MEM : 11.623650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.676339 s ] [ CPU TIME: 6493.480519 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.444359 GB ] [ VIRT MEM : 11.619965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.676913 s ] [ CPU TIME: 6493.554354 s ] <<<<< .. + +* Energy of state 1 -229.1961756310168 +* S^2 of state 1 0.1084285771133488E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.444359 GB ] [ VIRT MEM : 11.619965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.649263 s ] [ CPU TIME: 6669.315767 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 74 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.444359 GB ] [ VIRT MEM : 11.619965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.656052 s ] [ CPU TIME: 6669.580796 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -229.1961756310168 + +.. >>>>> [ RES MEM : 1.442146 GB ] [ VIRT MEM : 11.618935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.661969 s ] [ CPU TIME: 6670.339762 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 74 + +.. >>>>> [ RES MEM : 1.442146 GB ] [ VIRT MEM : 11.618935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216.666765 s ] [ CPU TIME: 6670.951848 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 -229.360065 0.529E-03 0.835780 0.547E-02 0.036019 0.597E-04 3.3702 + 41 -229.360377 0.115E-03 0.838052 0.956E-03 0.036062 0.155E-04 4.3899 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.605893884587555E-002 + ------- + +.. >>>>> [ RES MEM : 1.555012 GB ] [ VIRT MEM : 11.736439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.447076 s ] [ CPU TIME: 7273.650030 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 74 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.555012 GB ] [ VIRT MEM : 11.736439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.451436 s ] [ CPU TIME: 7273.930860 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7772277180198160 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.19617563 +# PT2 -0.16417798 0.00009065 +# rPT2 -0.15846394 0.00008749 +# +# E+PT2 -229.36035361 0.00009065 +# E+rPT2 -229.35463957 0.00008749 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.084285771133488E-002 + E = -229.196175631017 + Variance = 0.837841093370652 +/- 7.436936031383626E-004 + PT norm = 0.189891913587376 +/- 3.383702823499656E-005 + PT2 = -0.164177979078406 +/- 9.064582788592931E-005 + rPT2 = -0.158463937641707 +/- 8.749099543207918E-005 + E+PT2 = -229.360353610095 +/- 9.064582788592931E-005 + E+rPT2 = -229.354639568658 +/- 8.749099543207918E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.230743848481 + Vee = 238.831630548847 + Vecp = 0.000000000000000E+000 + T = 229.094707905409 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1905 -229.40050776 + -0.2270 -229.39793945 + -0.2645 -229.39652879 + -0.3038 -229.39572332 + -0.3454 -229.39369928 + -0.3867 -229.38977852 + -0.4271 -229.38634834 + =========== =================== + +* Number of unique alpha determinants 2209 +* Number of unique beta determinants 2209 +* Saved determinants 10240 + +.. >>>>> [ RES MEM : 1.563820 GB ] [ VIRT MEM : 11.740273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.126408 s ] [ CPU TIME: 7540.471453 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) 0.2608171850442886E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.1961756310 0.010843 0.914E-02 + 1 -229.2300768933 0.008050 0.153E-03 + 2 -229.2305240504 0.008066 0.571E-05 + 3 -229.2305411506 0.008105 0.272E-06 + 4 -229.2305419582 0.008106 0.141E-07 + 5 -229.2305420008 0.008108 0.745E-09 + 6 -229.2305420031 0.008109 0.365E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.571621 GB ] [ VIRT MEM : 11.751091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.189940 s ] [ CPU TIME: 7548.600323 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.567268 GB ] [ VIRT MEM : 11.742287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232.190908 s ] [ CPU TIME: 7548.727452 s ] <<<<< .. + +* Energy of state 1 -229.2305420031045 +* S^2 of state 1 0.8108926394291850E-02 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.561695 GB ] [ VIRT MEM : 11.738850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 242.360492 s ] [ CPU TIME: 7725.560952 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 80 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.561695 GB ] [ VIRT MEM : 11.738850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 242.368759 s ] [ CPU TIME: 7726.042763 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -229.2305420031045 + +.. >>>>> [ RES MEM : 1.563736 GB ] [ VIRT MEM : 11.741837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 242.373428 s ] [ CPU TIME: 7726.641111 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 80 + +.. >>>>> [ RES MEM : 1.563736 GB ] [ VIRT MEM : 11.741837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 242.377687 s ] [ CPU TIME: 7727.185372 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10504 +* Number of fragmented tasks 264 +* Number of threads for PT2 128 +* Memory (Gb) 0.2042888730764389 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.367069 0.494E-03 0.748586 0.723E-02 0.027717 0.712E-05 3.1460 + 23 -229.366495 0.225E-03 0.741405 0.170E-02 0.027695 0.346E-04 4.2227 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.769623060775880E-002 + ------- + +.. >>>>> [ RES MEM : 1.814842 GB ] [ VIRT MEM : 11.992325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 247.187100 s ] [ CPU TIME: 8322.137736 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 80 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.814842 GB ] [ VIRT MEM : 11.992325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 247.191731 s ] [ CPU TIME: 8322.294176 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8160620644036900 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.23054200 +# PT2 -0.13602561 0.00020081 +# rPT2 -0.13235975 0.00019539 +# +# E+PT2 -229.36656762 0.00020081 +# E+rPT2 -229.36290175 0.00019539 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 8.108926394291850E-003 + E = -229.230542003104 + Variance = 0.742365587625917 +/- 1.532747427296967E-003 + PT norm = 0.166421845344170 +/- 9.242002257247395E-005 + PT2 = -0.136025613543549 +/- 2.008065730990424E-004 + rPT2 = -0.132359747454854 +/- 1.953948716735970E-004 + E+PT2 = -229.366567616648 +/- 2.008065730990424E-004 + E+rPT2 = -229.362901750559 +/- 1.953948716735970E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.216428144862 + Vee = 238.770252713611 + Vecp = 0.000000000000000E+000 + T = 229.107403664940 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1585 -229.40479465 + -0.1905 -229.40261762 + -0.2270 -229.40026097 + -0.2645 -229.39865334 + -0.3038 -229.39758691 + -0.3454 -229.39574828 + -0.3867 -229.39247774 + =========== =================== + +* Number of unique alpha determinants 4085 +* Number of unique beta determinants 4084 +* Saved determinants 20480 + +.. >>>>> [ RES MEM : 1.819355 GB ] [ VIRT MEM : 11.989338 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 257.602687 s ] [ CPU TIME: 8607.075163 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) 0.5027198046445847E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2305420031 0.008109 0.689E-02 + 1 -229.2582557414 0.006146 0.164E-03 + 2 -229.2586938097 0.006129 0.862E-05 + 3 -229.2587180883 0.006127 0.529E-06 + 4 -229.2587196976 0.006112 0.372E-07 + 5 -229.2587198071 0.006110 0.259E-08 + 6 -229.2587198149 0.006110 0.153E-09 + 7 -229.2587198153 0.006110 0.929E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.838074 GB ] [ VIRT MEM : 12.018658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 257.740112 s ] [ CPU TIME: 8624.661453 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.829823 GB ] [ VIRT MEM : 12.003506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 257.741727 s ] [ CPU TIME: 8624.873017 s ] <<<<< .. + +* Energy of state 1 -229.2587198153452 +* S^2 of state 1 0.6109958486823493E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.820976 GB ] [ VIRT MEM : 11.993248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.041929 s ] [ CPU TIME: 8794.019106 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 87 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.821205 GB ] [ VIRT MEM : 11.993248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.056534 s ] [ CPU TIME: 8795.253747 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -229.2587198153452 + +.. >>>>> [ RES MEM : 1.824875 GB ] [ VIRT MEM : 11.998959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.067022 s ] [ CPU TIME: 8796.600365 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 87 + +.. >>>>> [ RES MEM : 1.824875 GB ] [ VIRT MEM : 11.998959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 265.070641 s ] [ CPU TIME: 8797.062612 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21040 +* Number of fragmented tasks 280 +* Number of threads for PT2 128 +* Memory (Gb) 0.4007844612002373 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.372890 0.113E-02 0.662251 0.866E-02 0.021671 0.229E-03 4.0238 + 18 -229.372274 0.284E-03 0.656624 0.223E-02 0.021612 0.466E-04 5.2794 + 27 -229.372139 0.234E-03 0.656151 0.145E-02 0.021583 0.421E-04 6.6820 + 34 -229.372468 0.236E-03 0.659136 0.173E-02 0.021621 0.357E-04 7.7024 + 43 -229.372559 0.200E-03 0.659374 0.153E-02 0.021644 0.284E-04 8.7729 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.162509839360705E-002 + ------- + +.. >>>>> [ RES MEM : 2.237389 GB ] [ VIRT MEM : 12.399353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 274.532696 s ] [ CPU TIME: 9982.930132 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 87 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.237389 GB ] [ VIRT MEM : 12.399353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 274.536162 s ] [ CPU TIME: 9982.981274 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8468440749828344 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.25871982 +# PT2 -0.11370629 0.00016461 +# rPT2 -0.11129943 0.00016112 +# +# E+PT2 -229.37242611 0.00016461 +# E+rPT2 -229.37001925 0.00016112 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 6.109958486823493E-003 + E = -229.258719815345 + Variance = 0.658397251344353 +/- 1.304486677207445E-003 + PT norm = 0.147054746246447 +/- 7.644680447261201E-005 + PT2 = -0.113706293940250 +/- 1.646078328630790E-004 + rPT2 = -0.111299432755755 +/- 1.611235208707252E-004 + E+PT2 = -229.372426109285 +/- 1.646078328630790E-004 + E+rPT2 = -229.370019248101 +/- 1.611235208707252E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.167989665400 + Vee = 238.690111773437 + Vecp = 0.000000000000000E+000 + T = 229.110928313410 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1324 -229.40763376 + -0.1585 -229.40617861 + -0.1905 -229.40427562 + -0.2270 -229.40214551 + -0.2645 -229.40052099 + -0.3038 -229.39934401 + -0.3454 -229.39763318 + =========== =================== + +* Number of unique alpha determinants 7434 +* Number of unique beta determinants 7434 +* Saved determinants 40960 + +.. >>>>> [ RES MEM : 2.240383 GB ] [ VIRT MEM : 12.399353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.348739 s ] [ CPU TIME: 10207.672864 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) 0.9653718397021294E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2587198153 0.006110 0.509E-02 + 1 -229.2806362739 0.004869 0.184E-03 + 2 -229.2810019413 0.004854 0.142E-04 + 3 -229.2810330508 0.004877 0.889E-06 + 4 -229.2810357997 0.004872 0.601E-07 + 5 -229.2810359866 0.004871 0.451E-08 + 6 -229.2810360004 0.004872 0.329E-09 + 7 -229.2810360014 0.004872 0.258E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.269588 GB ] [ VIRT MEM : 12.449657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.681525 s ] [ CPU TIME: 10250.263088 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.253166 GB ] [ VIRT MEM : 12.419376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.684147 s ] [ CPU TIME: 10250.604760 s ] <<<<< .. + +* Energy of state 1 -229.2810360013893 +* S^2 of state 1 0.4871830279951158E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.253166 GB ] [ VIRT MEM : 12.419376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 287.630013 s ] [ CPU TIME: 10428.342022 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 92 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.253166 GB ] [ VIRT MEM : 12.419376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 287.645736 s ] [ CPU TIME: 10429.948433 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -229.2810360013893 + +.. >>>>> [ RES MEM : 2.255505 GB ] [ VIRT MEM : 12.419376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 287.664036 s ] [ CPU TIME: 10432.290667 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 92 + +.. >>>>> [ RES MEM : 2.255505 GB ] [ VIRT MEM : 12.419376 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 287.667228 s ] [ CPU TIME: 10432.699989 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 45800 +* Number of fragmented tasks 3901 +* Number of threads for PT2 128 +* Memory (Gb) 0.7937753692269325 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.376798 0.103E-02 0.581093 0.656E-02 0.017184 0.187E-03 4.3247 + 8 -229.377398 0.461E-03 0.588221 0.398E-02 0.017224 0.652E-04 5.4656 + 13 -229.377423 0.334E-03 0.588448 0.237E-02 0.017223 0.511E-04 6.6755 + 19 -229.377324 0.281E-03 0.586802 0.212E-02 0.017228 0.459E-04 7.7752 + 24 -229.376965 0.290E-03 0.583076 0.237E-02 0.017196 0.414E-04 8.7855 + 29 -229.377038 0.267E-03 0.584059 0.215E-02 0.017196 0.365E-04 9.9804 + 34 -229.377202 0.251E-03 0.585651 0.204E-02 0.017211 0.346E-04 11.1578 + 42 -229.377280 0.221E-03 0.586613 0.173E-02 0.017215 0.313E-04 12.3624 + 49 -229.377282 0.194E-03 0.586651 0.157E-02 0.017214 0.266E-04 13.4181 + 58 -229.377240 0.180E-03 0.586058 0.146E-02 0.017214 0.239E-04 14.4222 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.720988585466912E-002 + ------- + +.. >>>>> [ RES MEM : 2.720142 GB ] [ VIRT MEM : 12.873146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 302.631273 s ] [ CPU TIME: 12337.602300 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 92 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.720142 GB ] [ VIRT MEM : 12.873146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 302.634437 s ] [ CPU TIME: 12337.820646 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8708688795609616 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.28103600 +# PT2 -0.09618804 0.00017401 +# rPT2 -0.09456067 0.00017107 +# +# E+PT2 -229.37722404 0.00017401 +# E+rPT2 -229.37559667 0.00017107 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 4.871830279951158E-003 + E = -229.281036001389 + Variance = 0.586043145638382 +/- 1.402672874419310E-003 + PT norm = 0.131186454539595 +/- 8.896655055561777E-005 + PT2 = -9.618804350603682E-002 +/- 1.740129148824055E-004 + rPT2 = -9.456066525073017E-002 +/- 1.710688396782521E-004 + E+PT2 = -229.377224044895 +/- 1.740129148824055E-004 + E+rPT2 = -229.375596666640 +/- 1.710688396782521E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.175080053105 + Vee = 238.648170616129 + Vecp = 0.000000000000000E+000 + T = 229.137643672379 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1113 -229.40710463 + -0.1324 -229.40737992 + -0.1585 -229.40658260 + -0.1905 -229.40513615 + -0.2270 -229.40333855 + -0.2645 -229.40184040 + -0.3038 -229.40068193 + =========== =================== + +* Number of unique alpha determinants 13256 +* Number of unique beta determinants 13256 +* Saved determinants 81920 + +.. >>>>> [ RES MEM : 2.720314 GB ] [ VIRT MEM : 12.873146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 311.701322 s ] [ CPU TIME: 12644.542070 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) 0.1844695247709751 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2810360014 0.004872 0.372E-02 + 1 -229.2985214482 0.004259 0.212E-03 + 2 -229.2988275846 0.004282 0.187E-04 + 3 -229.2988643933 0.004316 0.108E-05 + 4 -229.2988678507 0.004318 0.895E-07 + 5 -229.2988681337 0.004319 0.732E-08 + 6 -229.2988681576 0.004320 0.660E-09 + 7 -229.2988681596 0.004321 0.624E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.802124 GB ] [ VIRT MEM : 12.972279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312.565148 s ] [ CPU TIME: 12754.742438 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.769245 GB ] [ VIRT MEM : 12.912701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312.569591 s ] [ CPU TIME: 12755.312403 s ] <<<<< .. + +* Energy of state 1 -229.2988681596324 +* S^2 of state 1 0.4320997883235918E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.729919 GB ] [ VIRT MEM : 12.873146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321.123086 s ] [ CPU TIME: 12914.820996 s ] <<<<< .. + +* Number of generators 81917 +* Number of comb teeth 97 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.729919 GB ] [ VIRT MEM : 12.873146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321.160346 s ] [ CPU TIME: 12919.587927 s ] <<<<< .. + +* Number of selectors 81917 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -229.2988681596324 + +.. >>>>> [ RES MEM : 2.745037 GB ] [ VIRT MEM : 12.882927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321.189455 s ] [ CPU TIME: 12923.314148 s ] <<<<< .. + +* Number of generators 81917 +* Number of comb teeth 97 + +.. >>>>> [ RES MEM : 2.745037 GB ] [ VIRT MEM : 12.882927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 321.192186 s ] [ CPU TIME: 12923.663864 s ] <<<<< .. + +* Number of selectors 81917 +* pt2_n_tasks_max 9 +* Number of tasks 93363 +* Number of fragmented tasks 4739 +* Number of threads for PT2 128 +* Memory (Gb) 1.579756932668388 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.381771 0.148E-02 0.525204 0.750E-02 0.014163 0.262E-03 8.7077 + 4 -229.380767 0.150E-02 0.519660 0.850E-02 0.013982 0.255E-03 10.3039 + 5 -229.380420 0.122E-02 0.518726 0.681E-02 0.013904 0.210E-03 11.6072 + 6 -229.381034 0.116E-02 0.523165 0.710E-02 0.013990 0.190E-03 13.0089 + 8 -229.381026 0.811E-03 0.523832 0.531E-02 0.013978 0.134E-03 15.4753 + 10 -229.380951 0.676E-03 0.523427 0.464E-02 0.013965 0.107E-03 16.7233 + 12 -229.380824 0.547E-03 0.521246 0.379E-02 0.013967 0.838E-04 17.9680 + 14 -229.381055 0.502E-03 0.522783 0.351E-02 0.014001 0.778E-04 19.2917 + 18 -229.381000 0.378E-03 0.522551 0.279E-02 0.013988 0.578E-04 20.9281 + 20 -229.381029 0.354E-03 0.522892 0.275E-02 0.013991 0.551E-04 22.6296 + 23 -229.381075 0.316E-03 0.523586 0.255E-02 0.013992 0.463E-04 23.6649 + 25 -229.380979 0.307E-03 0.522442 0.252E-02 0.013985 0.438E-04 24.7046 + 27 -229.380963 0.285E-03 0.521673 0.232E-02 0.013997 0.414E-04 25.7383 + 29 -229.380843 0.310E-03 0.520681 0.257E-02 0.013980 0.419E-04 27.1325 + 31 -229.380972 0.308E-03 0.521431 0.242E-02 0.014002 0.437E-04 28.1778 + 33 -229.381021 0.295E-03 0.521760 0.234E-02 0.014009 0.411E-04 29.3691 + 36 -229.380924 0.293E-03 0.521021 0.237E-02 0.013993 0.388E-04 30.7447 + 40 -229.380908 0.269E-03 0.520478 0.220E-02 0.013998 0.351E-04 31.9617 + 42 -229.380981 0.273E-03 0.521079 0.223E-02 0.014007 0.356E-04 33.0128 + 45 -229.381175 0.261E-03 0.522445 0.212E-02 0.014036 0.344E-04 34.0486 + 48 -229.381079 0.253E-03 0.521707 0.204E-02 0.014023 0.333E-04 35.0781 + 51 -229.381087 0.235E-03 0.521646 0.192E-02 0.014026 0.309E-04 36.2421 + 55 -229.380980 0.224E-03 0.520809 0.183E-02 0.014012 0.293E-04 37.3139 + 61 -229.380988 0.210E-03 0.521085 0.175E-02 0.014009 0.270E-04 38.5160 + 67 -229.381069 0.204E-03 0.521712 0.171E-02 0.014021 0.258E-04 39.6237 + 71 -229.381067 0.207E-03 0.521681 0.175E-02 0.014020 0.261E-04 40.7613 + 76 -229.381092 0.194E-03 0.521759 0.162E-02 0.014026 0.248E-04 42.0699 + 80 -229.381069 0.186E-03 0.521514 0.157E-02 0.014024 0.236E-04 43.1354 + 85 -229.381073 0.177E-03 0.521692 0.150E-02 0.014023 0.224E-04 44.7192 + 91 -229.381065 0.168E-03 0.521631 0.144E-02 0.014021 0.210E-04 45.8937 + 96 -229.381072 0.161E-03 0.521745 0.138E-02 0.014021 0.202E-04 46.9845 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.401957627022337E-002 + ------- + +.. >>>>> [ RES MEM : 4.042721 GB ] [ VIRT MEM : 14.262737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.143552 s ] [ CPU TIME: 19031.515793 s ] <<<<< .. + +* Number of generators 81917 +* Number of comb teeth 97 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.042721 GB ] [ VIRT MEM : 14.262737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 369.146267 s ] [ CPU TIME: 19031.629937 s ] <<<<< .. + +* Number of selectors 81917 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8899606647928238 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.29886816 +# PT2 -0.08219265 0.00015593 +# rPT2 -0.08105628 0.00015378 +# +# E+PT2 -229.38106081 0.00015593 +# E+rPT2 -229.37992444 0.00015378 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 4.320997883235918E-003 + E = -229.298868159632 + Variance = 0.521664826095617 +/- 1.333497454824856E-003 + PT norm = 0.118404291603908 +/- 8.283939531506074E-005 + PT2 = -8.219265459121429E-002 +/- 1.559318646206662E-004 + rPT2 = -8.105627989307279E-002 +/- 1.537759903947972E-004 + E+PT2 = -229.381060814224 +/- 1.559318646206662E-004 + E+rPT2 = -229.379924439525 +/- 1.537759903947972E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.170130910934 + Vee = 238.605219884306 + Vecp = 0.000000000000000E+000 + T = 229.157813103788 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0946 -229.40590068 + -0.1113 -229.40652496 + -0.1324 -229.40694193 + -0.1585 -229.40654601 + -0.1905 -229.40548977 + -0.2270 -229.40401669 + -0.2645 -229.40269409 + =========== =================== + +* Number of unique alpha determinants 22993 +* Number of unique beta determinants 22994 +* Saved determinants 163840 + +.. >>>>> [ RES MEM : 4.064606 GB ] [ VIRT MEM : 14.267624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.813968 s ] [ CPU TIME: 19382.492693 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) 0.3503297381103039 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.2988681596 0.004321 0.292E-02 + 1 -229.3135290940 0.003817 0.214E-03 + 2 -229.3137991889 0.003843 0.173E-04 + 3 -229.3138362796 0.003871 0.103E-05 + 4 -229.3138397614 0.003876 0.129E-06 + 5 -229.3138401503 0.003878 0.132E-07 + 6 -229.3138401952 0.003881 0.165E-08 + 7 -229.3138402004 0.003882 0.184E-09 + 8 -229.3138402010 0.003882 0.187E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.224941 GB ] [ VIRT MEM : 14.464413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 543.577449 s ] [ CPU TIME: 19821.729273 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.151688 GB ] [ VIRT MEM : 14.346241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 543.588268 s ] [ CPU TIME: 19823.115690 s ] <<<<< .. + +* Energy of state 1 -229.3138402009818 +* S^2 of state 1 0.3882031466557047E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.066990 GB ] [ VIRT MEM : 14.267624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 547.798523 s ] [ CPU TIME: 19982.049925 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.069546 GB ] [ VIRT MEM : 14.267624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 547.909757 s ] [ CPU TIME: 19995.831618 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -229.3138402009818 + +.. >>>>> [ RES MEM : 4.085941 GB ] [ VIRT MEM : 14.283253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 547.973262 s ] [ CPU TIME: 20003.958879 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.085941 GB ] [ VIRT MEM : 14.283253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 547.975760 s ] [ CPU TIME: 20004.279041 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 184240 +* Number of fragmented tasks 5305 +* Number of threads for PT2 128 +* Memory (Gb) 3.151720161736011 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.385027 0.239E-02 0.467252 0.192E-01 0.011652 0.311E-03 29.2793 + 4 -229.385372 0.169E-02 0.471665 0.150E-01 0.011671 0.200E-03 33.8967 + 5 -229.384757 0.143E-02 0.466380 0.124E-01 0.011600 0.171E-03 38.2143 + 6 -229.384949 0.119E-02 0.469100 0.107E-01 0.011601 0.139E-03 41.9077 + 7 -229.384961 0.954E-03 0.469519 0.844E-02 0.011594 0.117E-03 44.6813 + 8 -229.384493 0.920E-03 0.465495 0.767E-02 0.011537 0.119E-03 48.5354 + 9 -229.384399 0.811E-03 0.464291 0.707E-02 0.011534 0.994E-04 51.9187 + 10 -229.384227 0.751E-03 0.462264 0.680E-02 0.011522 0.867E-04 53.1172 + 12 -229.384330 0.651E-03 0.462775 0.577E-02 0.011541 0.788E-04 55.9998 + 13 -229.384402 0.602E-03 0.463228 0.529E-02 0.011553 0.746E-04 57.4858 + 14 -229.384534 0.580E-03 0.463834 0.499E-02 0.011581 0.751E-04 59.6170 + 15 -229.384465 0.548E-03 0.463844 0.464E-02 0.011562 0.729E-04 61.1679 + 17 -229.384762 0.589E-03 0.465388 0.477E-02 0.011618 0.814E-04 62.5532 + 18 -229.384627 0.558E-03 0.463962 0.458E-02 0.011607 0.761E-04 64.0383 + 19 -229.384562 0.531E-03 0.463665 0.434E-02 0.011593 0.733E-04 66.6570 + 20 -229.384612 0.506E-03 0.463966 0.417E-02 0.011603 0.679E-04 69.1259 + 22 -229.384789 0.499E-03 0.465560 0.420E-02 0.011624 0.659E-04 70.7611 + 24 -229.384816 0.447E-03 0.465982 0.375E-02 0.011622 0.598E-04 72.7887 + 26 -229.384841 0.415E-03 0.466330 0.345E-02 0.011622 0.557E-04 74.3226 + 27 -229.384804 0.401E-03 0.466264 0.332E-02 0.011614 0.542E-04 76.6763 + 28 -229.384778 0.387E-03 0.466157 0.320E-02 0.011609 0.525E-04 78.5736 + 29 -229.385016 0.445E-03 0.468079 0.363E-02 0.011639 0.592E-04 80.5443 + 30 -229.384912 0.443E-03 0.467270 0.359E-02 0.011625 0.593E-04 82.5987 + 32 -229.385002 0.420E-03 0.468183 0.341E-02 0.011635 0.564E-04 84.7463 + 33 -229.385035 0.409E-03 0.468441 0.331E-02 0.011639 0.546E-04 86.1587 + 34 -229.384945 0.405E-03 0.467840 0.327E-02 0.011625 0.542E-04 87.4224 + 35 -229.384988 0.396E-03 0.468151 0.319E-02 0.011631 0.530E-04 88.4852 + 37 -229.385023 0.379E-03 0.468416 0.306E-02 0.011636 0.505E-04 90.3391 + 39 -229.385103 0.365E-03 0.469158 0.300E-02 0.011646 0.479E-04 91.4933 + 41 -229.385106 0.350E-03 0.468902 0.288E-02 0.011650 0.463E-04 94.4805 + 43 -229.385082 0.343E-03 0.468729 0.285E-02 0.011648 0.449E-04 96.4209 + 45 -229.385029 0.331E-03 0.468246 0.276E-02 0.011641 0.430E-04 97.6819 + 47 -229.385010 0.318E-03 0.468137 0.267E-02 0.011639 0.410E-04 99.5268 + 49 -229.384984 0.312E-03 0.467814 0.260E-02 0.011636 0.404E-04 100.9088 + 50 -229.384995 0.306E-03 0.467811 0.255E-02 0.011640 0.397E-04 102.1026 + 52 -229.385011 0.296E-03 0.467973 0.246E-02 0.011641 0.387E-04 103.2207 + 54 -229.385075 0.299E-03 0.468545 0.248E-02 0.011648 0.390E-04 104.7203 + 58 -229.385091 0.287E-03 0.468679 0.239E-02 0.011651 0.373E-04 106.7959 + 61 -229.385167 0.279E-03 0.469245 0.232E-02 0.011661 0.362E-04 107.9066 + 63 -229.385118 0.267E-03 0.468752 0.219E-02 0.011655 0.350E-04 109.1626 + 67 -229.385169 0.259E-03 0.469113 0.212E-02 0.011663 0.341E-04 110.3318 + 69 -229.385168 0.254E-03 0.469048 0.207E-02 0.011664 0.333E-04 111.9230 + 71 -229.385191 0.247E-03 0.469314 0.203E-02 0.011665 0.324E-04 113.0258 + 74 -229.385212 0.244E-03 0.469496 0.200E-02 0.011668 0.319E-04 114.6942 + 77 -229.385221 0.236E-03 0.469354 0.191E-02 0.011673 0.313E-04 116.8776 + 80 -229.385179 0.239E-03 0.469035 0.193E-02 0.011668 0.319E-04 119.1135 + 84 -229.385142 0.228E-03 0.468731 0.184E-02 0.011664 0.306E-04 120.6537 + 86 -229.385133 0.224E-03 0.468692 0.180E-02 0.011662 0.300E-04 122.3862 + 89 -229.385091 0.219E-03 0.468453 0.176E-02 0.011655 0.294E-04 123.5838 + 91 -229.385093 0.219E-03 0.468419 0.176E-02 0.011656 0.292E-04 124.7420 + 93 -229.385108 0.214E-03 0.468494 0.173E-02 0.011659 0.288E-04 125.8189 + 96 -229.385203 0.219E-03 0.469252 0.176E-02 0.011671 0.291E-04 127.2550 + 100 -229.385185 0.212E-03 0.469131 0.171E-02 0.011669 0.282E-04 128.8336 + 103 -229.385179 0.207E-03 0.469049 0.167E-02 0.011669 0.276E-04 130.0528 + 105 -229.385176 0.204E-03 0.468975 0.165E-02 0.011669 0.271E-04 131.5519 + 110 -229.385232 0.199E-03 0.469338 0.161E-02 0.011677 0.264E-04 132.9529 + 113 -229.385218 0.194E-03 0.469147 0.158E-02 0.011677 0.256E-04 134.5550 + 117 -229.385183 0.188E-03 0.468812 0.154E-02 0.011673 0.248E-04 135.7623 + 120 -229.385157 0.183E-03 0.468650 0.149E-02 0.011669 0.242E-04 137.4148 + 123 -229.385153 0.181E-03 0.468566 0.147E-02 0.011669 0.240E-04 138.9113 + 125 -229.385134 0.179E-03 0.468401 0.145E-02 0.011667 0.237E-04 140.7780 + 128 -229.385167 0.177E-03 0.468663 0.144E-02 0.011671 0.232E-04 141.9577 + 131 -229.385188 0.176E-03 0.468776 0.143E-02 0.011675 0.232E-04 142.9822 + 135 -229.385165 0.175E-03 0.468634 0.141E-02 0.011671 0.231E-04 144.1244 + 137 -229.385156 0.172E-03 0.468579 0.139E-02 0.011669 0.228E-04 145.4686 + 141 -229.385116 0.174E-03 0.468244 0.140E-02 0.011664 0.229E-04 146.7276 + 143 -229.385083 0.174E-03 0.468013 0.140E-02 0.011659 0.231E-04 147.9268 + 147 -229.385062 0.170E-03 0.467861 0.137E-02 0.011657 0.226E-04 149.3920 + 149 -229.385048 0.163E-03 0.467750 0.133E-02 0.011654 0.214E-04 150.5952 + 152 -229.385019 0.162E-03 0.467520 0.131E-02 0.011651 0.213E-04 152.0059 + 154 -229.385030 0.161E-03 0.467629 0.131E-02 0.011652 0.212E-04 153.1013 + 155 -229.385023 0.160E-03 0.467604 0.130E-02 0.011650 0.211E-04 154.2342 + 159 -229.385086 0.155E-03 0.468108 0.126E-02 0.011659 0.204E-04 155.8869 + 163 -229.385037 0.154E-03 0.467719 0.125E-02 0.011652 0.202E-04 157.5700 + 168 -229.385047 0.153E-03 0.467791 0.124E-02 0.011653 0.202E-04 158.7446 + 170 -229.385035 0.153E-03 0.467687 0.123E-02 0.011652 0.202E-04 159.9655 + 172 -229.385005 0.153E-03 0.467449 0.123E-02 0.011648 0.202E-04 161.2832 + 175 -229.385049 0.154E-03 0.467816 0.124E-02 0.011653 0.204E-04 162.5390 + 180 -229.385040 0.148E-03 0.467779 0.119E-02 0.011652 0.196E-04 163.7344 + 182 -229.385041 0.148E-03 0.467803 0.119E-02 0.011651 0.195E-04 164.7771 + 188 -229.384994 0.146E-03 0.467425 0.118E-02 0.011645 0.194E-04 166.0306 + 191 -229.384982 0.140E-03 0.467350 0.113E-02 0.011643 0.186E-04 167.4364 + 193 -229.384993 0.139E-03 0.467445 0.112E-02 0.011645 0.185E-04 168.4692 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.164475657410471E-002 + ------- + +.. >>>>> [ RES MEM : 4.194973 GB ] [ VIRT MEM : 14.327694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 717.946644 s ] [ CPU TIME: 41644.813746 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.194973 GB ] [ VIRT MEM : 14.327694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 717.949979 s ] [ CPU TIME: 41644.816961 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9050643008451753 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.31384020 +# PT2 -0.07115326 0.00013896 +# rPT2 -0.07033424 0.00013736 +# +# E+PT2 -229.38499347 0.00013896 +# E+rPT2 -229.38417444 0.00013736 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.882031466557047E-003 + E = -229.313840200982 + Variance = 0.467444543269540 +/- 1.117868021833816E-003 + PT norm = 0.107910873289510 +/- 8.555217962603107E-005 + PT2 = -7.115326425080001E-002 +/- 1.389622662286771E-004 + rPT2 = -7.033423915699198E-002 +/- 1.373627108979117E-004 + E+PT2 = -229.384993465233 +/- 1.389622662286771E-004 + E+rPT2 = -229.384174440139 +/- 1.373627108979117E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.168530702875 + Vee = 238.569334649845 + Vecp = 0.000000000000000E+000 + T = 229.177126088841 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0811 -229.41205351 + -0.0946 -229.40880920 + -0.1113 -229.40796511 + -0.1324 -229.40773728 + -0.1585 -229.40719770 + -0.1905 -229.40620195 + -0.2270 -229.40485961 + =========== =================== + +* Number of unique alpha determinants 39662 +* Number of unique beta determinants 39663 +* Saved determinants 327680 + +.. >>>>> [ RES MEM : 4.274590 GB ] [ VIRT MEM : 14.409523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 768.893625 s ] [ CPU TIME: 42067.398378 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) 0.6673164069652557 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3138402010 0.003882 0.237E-02 + 1 -229.3264699155 0.003635 0.217E-03 + 2 -229.3267177266 0.003681 0.165E-04 + 3 -229.3267545638 0.003713 0.131E-05 + 4 -229.3267590763 0.003726 0.185E-06 + 5 -229.3267596938 0.003730 0.224E-07 + 6 -229.3267597735 0.003733 0.319E-08 + 7 -229.3267597841 0.003735 0.390E-09 + 8 -229.3267597855 0.003735 0.439E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.584591 GB ] [ VIRT MEM : 14.797714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1134.516135 s ] [ CPU TIME: 42755.787222 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.281822 GB ] [ VIRT MEM : 14.405613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1134.550205 s ] [ CPU TIME: 42760.147293 s ] <<<<< .. + +* Energy of state 1 -229.3267597854568 +* S^2 of state 1 0.3735025141753911E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.274307 GB ] [ VIRT MEM : 14.405613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1143.555167 s ] [ CPU TIME: 42958.503526 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.268578 GB ] [ VIRT MEM : 14.393883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1143.778001 s ] [ CPU TIME: 42984.671022 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -229.3267597854568 + +.. >>>>> [ RES MEM : 4.311821 GB ] [ VIRT MEM : 14.433929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1143.901349 s ] [ CPU TIME: 43000.457047 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.312859 GB ] [ VIRT MEM : 14.433929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1143.918298 s ] [ CPU TIME: 43002.626958 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 360976 +* Number of fragmented tasks 5874 +* Number of threads for PT2 128 +* Memory (Gb) 6.295646233856678 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.389365 0.225E-02 0.428554 0.196E-01 0.009787 0.268E-03 69.3826 + 4 -229.388142 0.199E-02 0.418303 0.171E-01 0.009643 0.236E-03 80.3172 + 5 -229.387486 0.169E-02 0.414194 0.141E-01 0.009540 0.210E-03 89.1924 + 6 -229.387559 0.136E-02 0.416070 0.115E-01 0.009531 0.169E-03 98.7829 + 7 -229.387470 0.116E-02 0.413889 0.994E-02 0.009553 0.143E-03 104.9333 + 8 -229.387498 0.992E-03 0.413256 0.853E-02 0.009572 0.124E-03 113.6029 + 9 -229.387976 0.101E-02 0.416269 0.823E-02 0.009650 0.135E-03 120.9365 + 10 -229.388052 0.909E-03 0.416384 0.737E-02 0.009670 0.122E-03 122.3782 + 11 -229.388111 0.828E-03 0.416563 0.671E-02 0.009683 0.109E-03 124.6645 + 12 -229.388220 0.768E-03 0.418012 0.629E-02 0.009684 0.100E-03 128.9862 + 13 -229.388488 0.761E-03 0.420662 0.637E-02 0.009708 0.968E-04 131.0589 + 14 -229.388286 0.727E-03 0.419189 0.606E-02 0.009679 0.932E-04 135.5993 + 15 -229.388298 0.676E-03 0.419090 0.554E-02 0.009686 0.882E-04 138.0517 + 17 -229.388538 0.664E-03 0.421031 0.537E-02 0.009720 0.893E-04 140.2012 + 18 -229.388410 0.639E-03 0.420229 0.513E-02 0.009697 0.872E-04 142.9457 + 19 -229.388448 0.594E-03 0.419987 0.469E-02 0.009712 0.830E-04 147.5054 + 20 -229.388445 0.563E-03 0.419558 0.446E-02 0.009719 0.790E-04 152.3185 + 21 -229.388276 0.571E-03 0.418433 0.441E-02 0.009693 0.824E-04 153.7564 + 22 -229.388296 0.541E-03 0.418874 0.417E-02 0.009689 0.785E-04 155.1623 + 23 -229.388188 0.528E-03 0.417639 0.417E-02 0.009682 0.753E-04 157.4365 + 24 -229.388247 0.509E-03 0.417887 0.400E-02 0.009694 0.729E-04 159.8829 + 25 -229.388349 0.498E-03 0.419003 0.400E-02 0.009700 0.702E-04 161.9223 + 26 -229.388410 0.488E-03 0.419243 0.395E-02 0.009712 0.673E-04 162.9702 + 27 -229.388367 0.471E-03 0.418720 0.384E-02 0.009709 0.649E-04 167.7863 + 28 -229.388387 0.454E-03 0.418950 0.370E-02 0.009710 0.625E-04 172.4186 + 29 -229.388313 0.444E-03 0.418099 0.367E-02 0.009704 0.606E-04 175.5830 + 30 -229.388314 0.426E-03 0.417852 0.349E-02 0.009708 0.581E-04 178.5027 + 31 -229.388256 0.412E-03 0.417008 0.339E-02 0.009707 0.559E-04 180.1746 + 32 -229.388409 0.426E-03 0.418181 0.349E-02 0.009728 0.567E-04 182.5750 + 33 -229.388377 0.416E-03 0.418225 0.341E-02 0.009720 0.554E-04 185.2240 + 34 -229.388371 0.403E-03 0.418009 0.332E-02 0.009722 0.538E-04 187.3466 + 35 -229.388333 0.394E-03 0.417537 0.326E-02 0.009720 0.522E-04 188.8618 + 36 -229.388261 0.377E-03 0.416857 0.315E-02 0.009713 0.495E-04 190.2772 + 37 -229.388221 0.369E-03 0.416654 0.307E-02 0.009707 0.485E-04 192.0003 + 39 -229.388136 0.357E-03 0.415938 0.301E-02 0.009696 0.467E-04 195.1364 + 40 -229.388082 0.353E-03 0.415511 0.296E-02 0.009689 0.461E-04 196.2016 + 41 -229.388033 0.349E-03 0.415162 0.292E-02 0.009681 0.460E-04 198.5287 + 42 -229.388078 0.343E-03 0.415612 0.288E-02 0.009684 0.450E-04 200.8933 + 43 -229.388134 0.336E-03 0.416197 0.283E-02 0.009691 0.440E-04 203.8078 + 45 -229.388221 0.321E-03 0.416814 0.267E-02 0.009703 0.427E-04 205.7220 + 47 -229.388154 0.324E-03 0.416047 0.271E-02 0.009699 0.423E-04 208.5159 + 49 -229.388007 0.332E-03 0.415091 0.275E-02 0.009676 0.440E-04 210.9380 + 50 -229.388090 0.338E-03 0.415696 0.277E-02 0.009688 0.450E-04 212.6913 + 51 -229.388117 0.332E-03 0.415860 0.272E-02 0.009693 0.443E-04 214.0349 + 52 -229.388098 0.326E-03 0.415799 0.266E-02 0.009688 0.437E-04 215.0886 + 53 -229.388034 0.327E-03 0.415179 0.265E-02 0.009682 0.439E-04 216.2700 + 54 -229.388054 0.317E-03 0.415321 0.257E-02 0.009685 0.427E-04 217.4869 + 55 -229.388036 0.312E-03 0.415174 0.253E-02 0.009682 0.420E-04 218.9362 + 58 -229.388054 0.297E-03 0.415194 0.240E-02 0.009686 0.403E-04 221.2047 + 61 -229.388005 0.279E-03 0.414700 0.224E-02 0.009681 0.383E-04 223.2569 + 63 -229.387883 0.289E-03 0.413919 0.233E-02 0.009661 0.392E-04 225.5837 + 67 -229.387957 0.298E-03 0.414521 0.240E-02 0.009672 0.402E-04 228.7951 + 69 -229.387867 0.290E-03 0.413806 0.234E-02 0.009659 0.390E-04 230.0509 + 70 -229.387849 0.286E-03 0.413643 0.231E-02 0.009657 0.385E-04 231.2230 + 71 -229.387817 0.284E-03 0.413305 0.230E-02 0.009654 0.381E-04 232.5185 + 74 -229.387832 0.274E-03 0.413384 0.222E-02 0.009657 0.367E-04 235.0096 + 76 -229.387902 0.276E-03 0.413941 0.223E-02 0.009667 0.372E-04 236.7818 + 77 -229.387894 0.273E-03 0.413851 0.220E-02 0.009666 0.367E-04 238.0906 + 78 -229.387872 0.270E-03 0.413695 0.218E-02 0.009663 0.364E-04 239.2339 + 80 -229.387934 0.270E-03 0.414159 0.219E-02 0.009672 0.363E-04 241.3247 + 81 -229.387909 0.268E-03 0.413980 0.217E-02 0.009669 0.360E-04 242.5777 + 82 -229.387861 0.269E-03 0.413627 0.217E-02 0.009662 0.362E-04 243.7200 + 84 -229.387838 0.263E-03 0.413550 0.212E-02 0.009658 0.355E-04 245.0674 + 86 -229.387892 0.266E-03 0.414043 0.215E-02 0.009663 0.357E-04 247.2713 + 87 -229.387907 0.264E-03 0.414172 0.213E-02 0.009665 0.353E-04 248.7665 + 89 -229.387909 0.260E-03 0.414172 0.210E-02 0.009666 0.348E-04 250.0817 + 91 -229.387894 0.255E-03 0.414091 0.206E-02 0.009663 0.341E-04 252.3063 + 93 -229.387844 0.251E-03 0.413656 0.203E-02 0.009657 0.335E-04 254.8134 + 96 -229.387802 0.249E-03 0.413270 0.201E-02 0.009652 0.333E-04 256.3790 + 98 -229.387778 0.245E-03 0.413122 0.198E-02 0.009648 0.328E-04 258.5472 + 103 -229.387853 0.237E-03 0.413807 0.190E-02 0.009656 0.319E-04 260.8506 + 104 -229.387854 0.235E-03 0.413771 0.188E-02 0.009657 0.316E-04 262.7663 + 105 -229.387849 0.233E-03 0.413748 0.187E-02 0.009656 0.313E-04 263.9172 + 109 -229.387899 0.232E-03 0.414134 0.189E-02 0.009662 0.307E-04 265.5473 + 110 -229.387884 0.231E-03 0.414001 0.188E-02 0.009660 0.305E-04 266.6483 + 112 -229.387922 0.229E-03 0.414269 0.186E-02 0.009666 0.302E-04 268.1828 + 113 -229.387905 0.227E-03 0.414165 0.184E-02 0.009664 0.301E-04 269.5492 + 114 -229.387909 0.225E-03 0.414147 0.183E-02 0.009665 0.298E-04 270.6190 + 117 -229.387925 0.218E-03 0.414216 0.177E-02 0.009668 0.290E-04 271.7645 + 118 -229.387912 0.217E-03 0.414062 0.176E-02 0.009667 0.287E-04 272.9966 + 120 -229.387938 0.215E-03 0.414273 0.175E-02 0.009670 0.285E-04 274.5024 + 122 -229.387967 0.216E-03 0.414491 0.175E-02 0.009674 0.286E-04 275.6584 + 123 -229.387954 0.215E-03 0.414356 0.175E-02 0.009673 0.285E-04 277.6728 + 124 -229.387966 0.214E-03 0.414507 0.174E-02 0.009674 0.282E-04 278.7925 + 125 -229.387946 0.213E-03 0.414362 0.173E-02 0.009671 0.282E-04 279.8946 + 126 -229.387960 0.212E-03 0.414446 0.172E-02 0.009674 0.280E-04 281.4066 + 128 -229.387932 0.209E-03 0.414188 0.170E-02 0.009670 0.277E-04 283.2849 + 131 -229.387974 0.212E-03 0.414572 0.173E-02 0.009675 0.278E-04 284.7966 + 134 -229.387954 0.209E-03 0.414454 0.170E-02 0.009672 0.275E-04 286.8873 + 137 -229.387958 0.204E-03 0.414473 0.167E-02 0.009672 0.269E-04 289.2179 + 139 -229.387956 0.201E-03 0.414496 0.164E-02 0.009672 0.266E-04 290.4962 + 142 -229.387907 0.199E-03 0.414141 0.162E-02 0.009664 0.263E-04 292.4866 + 144 -229.387864 0.199E-03 0.413762 0.162E-02 0.009659 0.262E-04 294.2144 + 147 -229.387932 0.200E-03 0.414237 0.163E-02 0.009669 0.264E-04 296.0816 + 149 -229.387963 0.199E-03 0.414530 0.162E-02 0.009673 0.262E-04 297.9998 + 151 -229.387987 0.200E-03 0.414743 0.163E-02 0.009676 0.263E-04 299.1748 + 152 -229.387995 0.199E-03 0.414769 0.162E-02 0.009677 0.262E-04 300.4446 + 153 -229.387992 0.194E-03 0.414715 0.158E-02 0.009678 0.256E-04 301.5599 + 155 -229.388006 0.192E-03 0.414850 0.157E-02 0.009679 0.253E-04 303.5090 + 157 -229.387999 0.190E-03 0.414845 0.155E-02 0.009677 0.251E-04 304.6611 + 159 -229.387990 0.188E-03 0.414854 0.153E-02 0.009675 0.248E-04 306.2184 + 161 -229.388020 0.185E-03 0.415056 0.151E-02 0.009680 0.245E-04 308.0529 + 163 -229.387994 0.184E-03 0.414822 0.150E-02 0.009677 0.243E-04 309.3881 + 167 -229.388001 0.180E-03 0.414845 0.147E-02 0.009679 0.238E-04 311.6666 + 169 -229.387965 0.181E-03 0.414512 0.148E-02 0.009674 0.239E-04 312.8496 + 170 -229.387944 0.182E-03 0.414326 0.149E-02 0.009672 0.240E-04 314.2140 + 171 -229.387949 0.181E-03 0.414388 0.148E-02 0.009672 0.238E-04 315.5350 + 173 -229.387935 0.180E-03 0.414275 0.147E-02 0.009671 0.236E-04 316.6541 + 175 -229.387917 0.180E-03 0.414114 0.147E-02 0.009668 0.237E-04 318.7699 + 177 -229.387946 0.181E-03 0.414373 0.148E-02 0.009672 0.238E-04 319.9889 + 181 -229.387908 0.172E-03 0.414048 0.140E-02 0.009667 0.227E-04 321.6688 + 185 -229.387951 0.170E-03 0.414367 0.139E-02 0.009673 0.224E-04 323.3304 + 188 -229.387966 0.171E-03 0.414452 0.139E-02 0.009676 0.227E-04 325.7545 + 191 -229.387968 0.169E-03 0.414516 0.137E-02 0.009675 0.224E-04 327.8596 + 193 -229.387936 0.169E-03 0.414268 0.137E-02 0.009671 0.224E-04 328.9564 + 194 -229.387944 0.168E-03 0.414337 0.137E-02 0.009672 0.223E-04 329.9753 + 197 -229.387899 0.165E-03 0.413994 0.134E-02 0.009666 0.219E-04 331.2125 + 201 -229.387923 0.166E-03 0.414222 0.135E-02 0.009668 0.221E-04 333.2801 + 205 -229.387933 0.164E-03 0.414340 0.133E-02 0.009669 0.218E-04 334.8592 + 207 -229.387910 0.163E-03 0.414142 0.133E-02 0.009666 0.217E-04 336.0245 + 210 -229.387895 0.163E-03 0.414061 0.132E-02 0.009664 0.216E-04 337.2339 + 214 -229.387870 0.161E-03 0.413866 0.130E-02 0.009660 0.213E-04 338.6340 + 216 -229.387875 0.161E-03 0.413916 0.131E-02 0.009661 0.213E-04 339.9716 + 217 -229.387869 0.160E-03 0.413876 0.130E-02 0.009660 0.212E-04 341.0161 + 220 -229.387864 0.158E-03 0.413810 0.128E-02 0.009659 0.209E-04 342.3271 + 222 -229.387886 0.158E-03 0.413988 0.129E-02 0.009662 0.209E-04 343.4081 + 224 -229.387870 0.153E-03 0.413870 0.125E-02 0.009660 0.202E-04 344.5656 + 227 -229.387869 0.153E-03 0.413839 0.124E-02 0.009660 0.202E-04 345.8791 + 229 -229.387878 0.152E-03 0.413916 0.123E-02 0.009661 0.201E-04 347.8397 + 232 -229.387853 0.151E-03 0.413700 0.123E-02 0.009658 0.200E-04 349.3401 + 235 -229.387870 0.149E-03 0.413841 0.122E-02 0.009660 0.198E-04 350.3609 + 239 -229.387842 0.145E-03 0.413590 0.118E-02 0.009657 0.191E-04 351.4671 + 242 -229.387851 0.144E-03 0.413661 0.117E-02 0.009658 0.189E-04 353.0684 + 245 -229.387874 0.143E-03 0.413936 0.117E-02 0.009660 0.188E-04 354.4241 + 250 -229.387820 0.131E-03 0.413518 0.108E-02 0.009653 0.173E-04 355.9751 + 251 -229.387809 0.131E-03 0.413425 0.108E-02 0.009652 0.173E-04 357.2143 + 254 -229.387832 0.131E-03 0.413623 0.108E-02 0.009655 0.173E-04 358.7195 + 257 -229.387823 0.131E-03 0.413523 0.108E-02 0.009654 0.173E-04 359.8070 + 259 -229.387821 0.131E-03 0.413525 0.108E-02 0.009654 0.172E-04 361.1704 + 260 -229.387814 0.128E-03 0.413459 0.105E-02 0.009653 0.169E-04 362.2621 + 264 -229.387782 0.127E-03 0.413206 0.105E-02 0.009649 0.168E-04 363.8868 + 267 -229.387809 0.128E-03 0.413454 0.106E-02 0.009652 0.169E-04 365.6016 + 271 -229.387782 0.127E-03 0.413221 0.105E-02 0.009648 0.168E-04 367.4835 + 275 -229.387793 0.125E-03 0.413275 0.103E-02 0.009650 0.164E-04 369.2468 + 277 -229.387779 0.124E-03 0.413170 0.102E-02 0.009648 0.164E-04 370.2577 + 281 -229.387780 0.123E-03 0.413189 0.101E-02 0.009648 0.162E-04 371.8034 + 286 -229.387770 0.121E-03 0.413078 0.997E-03 0.009647 0.159E-04 373.2810 + 288 -229.387761 0.121E-03 0.412983 0.995E-03 0.009646 0.159E-04 374.4816 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.647479971992456E-003 + ------- + +.. >>>>> [ RES MEM : 4.234077 GB ] [ VIRT MEM : 14.317978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1520.862813 s ] [ CPU TIME: 91024.625483 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.234077 GB ] [ VIRT MEM : 14.317978 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1520.869347 s ] [ CPU TIME: 91024.631892 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9187659071823726 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.32675979 +# PT2 -0.06101101 0.00012015 +# rPT2 -0.06042803 0.00011900 +# +# E+PT2 -229.38777079 0.00012015 +# E+rPT2 -229.38718782 0.00011900 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.735025141753911E-003 + E = -229.326759785457 + Variance = 0.413081109665034 +/- 9.904293735726200E-004 + PT norm = 9.822158607960094E-002 +/- 8.049497056505062E-005 + PT2 = -6.101100858177062E-002 +/- 1.201470943960105E-004 + rPT2 = -6.042803036903836E-002 +/- 1.189990534115367E-004 + E+PT2 = -229.387770794039 +/- 1.201470943960105E-004 + E+rPT2 = -229.387187815826 +/- 1.189990534115367E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.167267393773 + Vee = 238.537298737431 + Vecp = 0.000000000000000E+000 + T = 229.194979107678 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0703 -229.40556946 + -0.0811 -229.40866607 + -0.0946 -229.40813038 + -0.1113 -229.40780161 + -0.1324 -229.40768619 + -0.1585 -229.40728441 + -0.1905 -229.40646671 + =========== =================== + +* Number of unique alpha determinants 68003 +* Number of unique beta determinants 68002 +* Saved determinants 655360 + +.. >>>>> [ RES MEM : 4.448681 GB ] [ VIRT MEM : 14.539253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1639.959009 s ] [ CPU TIME: 91591.065827 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) 1.275055572390556 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3267597855 0.003735 0.199E-02 + 1 -229.3379387749 0.003415 0.182E-03 + 2 -229.3381597245 0.003436 0.142E-04 + 3 -229.3381931246 0.003457 0.181E-05 + 4 -229.3381992207 0.003463 0.303E-06 + 5 -229.3382003231 0.003462 0.480E-07 + 6 -229.3382005014 0.003463 0.750E-08 + 7 -229.3382005272 0.003464 0.104E-08 + 8 -229.3382005308 0.003464 0.141E-09 + 9 -229.3382005313 0.003464 0.180E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.098354 GB ] [ VIRT MEM : 15.322964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2714.855809 s ] [ CPU TIME: 93341.009045 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.463554 GB ] [ VIRT MEM : 14.540237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2714.912768 s ] [ CPU TIME: 93348.299380 s ] <<<<< .. + +* Energy of state 1 -229.3382005312861 +* S^2 of state 1 0.3463953754106436E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.450947 GB ] [ VIRT MEM : 14.540237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2722.285206 s ] [ CPU TIME: 93561.274014 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.405560 GB ] [ VIRT MEM : 14.484783 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2722.699596 s ] [ CPU TIME: 93609.742241 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -229.3382005312861 + +.. >>>>> [ RES MEM : 4.486446 GB ] [ VIRT MEM : 14.563892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2722.921864 s ] [ CPU TIME: 93638.191252 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.486446 GB ] [ VIRT MEM : 14.563892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2722.930414 s ] [ CPU TIME: 93639.286103 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 721002 +* Number of fragmented tasks 6436 +* Number of threads for PT2 128 +* Memory (Gb) 12.58356469571590 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.391755 0.772E-03 0.377164 0.937E-02 0.008116 0.119E-03 153.3096 + 4 -229.391455 0.588E-03 0.374076 0.689E-02 0.008090 0.787E-04 176.8438 + 5 -229.390814 0.831E-03 0.368628 0.794E-02 0.008006 0.110E-03 193.3379 + 6 -229.390298 0.851E-03 0.364277 0.784E-02 0.007939 0.114E-03 215.3153 + 7 -229.390050 0.757E-03 0.362218 0.681E-02 0.007916 0.991E-04 226.3630 + 8 -229.389656 0.772E-03 0.358050 0.726E-02 0.007884 0.904E-04 245.9753 + 9 -229.389686 0.674E-03 0.358048 0.639E-02 0.007892 0.777E-04 264.3735 + 10 -229.389800 0.613E-03 0.358109 0.567E-02 0.007920 0.736E-04 268.4483 + 11 -229.389924 0.591E-03 0.359140 0.554E-02 0.007941 0.693E-04 272.6003 + 12 -229.389730 0.568E-03 0.357499 0.521E-02 0.007916 0.680E-04 281.3203 + 13 -229.389505 0.585E-03 0.355630 0.541E-02 0.007889 0.672E-04 285.5399 + 14 -229.389335 0.562E-03 0.354068 0.521E-02 0.007869 0.646E-04 295.9469 + 15 -229.389236 0.539E-03 0.353179 0.500E-02 0.007855 0.621E-04 304.2273 + 16 -229.389263 0.501E-03 0.353629 0.470E-02 0.007853 0.573E-04 305.8073 + 17 -229.389450 0.508E-03 0.355305 0.473E-02 0.007874 0.582E-04 308.3870 + 18 -229.389387 0.482E-03 0.354437 0.455E-02 0.007872 0.548E-04 314.6006 + 19 -229.389406 0.456E-03 0.354553 0.430E-02 0.007876 0.520E-04 326.6429 + 20 -229.389617 0.474E-03 0.355736 0.419E-02 0.007913 0.607E-04 337.1937 + 21 -229.389489 0.469E-03 0.354401 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0.368154 0.104E-02 0.008068 0.158E-04 849.3734 + 337 -229.390959 0.123E-03 0.368099 0.104E-02 0.008068 0.158E-04 850.5851 + 339 -229.390942 0.123E-03 0.367943 0.104E-02 0.008066 0.157E-04 851.7847 + 342 -229.390928 0.122E-03 0.367822 0.104E-02 0.008064 0.157E-04 853.4978 + 343 -229.390931 0.122E-03 0.367839 0.104E-02 0.008065 0.156E-04 854.6641 + 346 -229.390915 0.119E-03 0.367730 0.102E-02 0.008063 0.151E-04 856.7656 + 348 -229.390908 0.118E-03 0.367681 0.101E-02 0.008062 0.151E-04 858.3626 + 350 -229.390916 0.118E-03 0.367727 0.101E-02 0.008063 0.150E-04 860.2011 + 354 -229.390934 0.117E-03 0.367919 0.100E-02 0.008065 0.149E-04 861.2255 + 356 -229.390932 0.117E-03 0.367899 0.999E-03 0.008064 0.149E-04 862.4484 + 357 -229.390928 0.116E-03 0.367858 0.997E-03 0.008064 0.148E-04 864.0456 + 359 -229.390933 0.116E-03 0.367884 0.992E-03 0.008065 0.148E-04 865.3768 + 361 -229.390929 0.115E-03 0.367859 0.987E-03 0.008064 0.147E-04 867.7813 + 363 -229.390920 0.115E-03 0.367770 0.988E-03 0.008063 0.147E-04 868.8803 + 367 -229.390954 0.113E-03 0.368026 0.969E-03 0.008068 0.144E-04 870.6491 + 369 -229.390958 0.114E-03 0.368079 0.976E-03 0.008068 0.145E-04 872.4287 + 371 -229.390957 0.114E-03 0.368044 0.972E-03 0.008068 0.145E-04 873.9342 + 372 -229.390946 0.114E-03 0.367946 0.974E-03 0.008067 0.145E-04 875.2495 + 374 -229.390947 0.113E-03 0.367965 0.969E-03 0.008067 0.144E-04 876.7026 + 378 -229.390956 0.112E-03 0.368057 0.963E-03 0.008068 0.143E-04 878.6852 + 380 -229.390962 0.112E-03 0.368100 0.958E-03 0.008068 0.142E-04 880.5802 + 382 -229.390946 0.112E-03 0.367970 0.957E-03 0.008067 0.142E-04 882.0011 + 384 -229.390958 0.112E-03 0.368066 0.960E-03 0.008068 0.142E-04 883.7291 + 387 -229.390948 0.112E-03 0.367965 0.957E-03 0.008067 0.142E-04 885.0829 + 388 -229.390949 0.111E-03 0.367958 0.954E-03 0.008067 0.142E-04 886.2175 + 392 -229.390943 0.112E-03 0.367879 0.955E-03 0.008067 0.142E-04 888.4568 + 394 -229.390935 0.111E-03 0.367803 0.952E-03 0.008066 0.141E-04 889.5644 + 395 -229.390932 0.111E-03 0.367785 0.949E-03 0.008066 0.141E-04 891.1528 + 398 -229.390901 0.112E-03 0.367545 0.955E-03 0.008061 0.142E-04 892.2725 + 401 -229.390905 0.111E-03 0.367555 0.949E-03 0.008062 0.141E-04 893.7038 + 403 -229.390895 0.111E-03 0.367476 0.946E-03 0.008061 0.141E-04 895.3824 + 405 -229.390890 0.110E-03 0.367442 0.943E-03 0.008060 0.140E-04 896.6459 + 406 -229.390891 0.110E-03 0.367457 0.941E-03 0.008060 0.140E-04 898.6143 + 409 -229.390897 0.109E-03 0.367513 0.935E-03 0.008061 0.139E-04 899.8227 + 412 -229.390894 0.109E-03 0.367480 0.929E-03 0.008061 0.138E-04 902.2648 + 418 -229.390901 0.108E-03 0.367478 0.922E-03 0.008063 0.138E-04 903.8646 + 421 -229.390912 0.108E-03 0.367585 0.922E-03 0.008064 0.137E-04 906.0828 + 423 -229.390905 0.107E-03 0.367518 0.919E-03 0.008063 0.137E-04 908.6202 + 429 -229.390898 0.105E-03 0.367483 0.897E-03 0.008062 0.133E-04 909.6712 + 430 -229.390906 0.105E-03 0.367550 0.898E-03 0.008063 0.133E-04 911.8953 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.062529814207849E-003 + ------- + +.. >>>>> [ RES MEM : 3.891735 GB ] [ VIRT MEM : 14.023003 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3638.523409 s ] [ CPU TIME: 210053.537553 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.881546 GB ] [ VIRT MEM : 14.012974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3638.540556 s ] [ CPU TIME: 210053.554574 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9300282878347756 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.33820053 +# PT2 -0.05270218 0.00010470 +# rPT2 -0.05228067 0.00010386 +# +# E+PT2 -229.39090271 0.00010470 +# E+rPT2 -229.39048120 0.00010386 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.463953754106436E-003 + E = -229.338200531286 + Variance = 0.367520862564180 +/- 8.962590779714536E-004 + PT norm = 8.979159099942405E-002 +/- 7.414574051960197E-005 + PT2 = -5.270218236527655E-002 +/- 1.046963741456505E-004 + rPT2 = -5.228066792145314E-002 +/- 1.038590077987987E-004 + E+PT2 = -229.390902713651 +/- 1.046963741456505E-004 + E+rPT2 = -229.390481199208 +/- 1.038590077987987E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.165733912630 + Vee = 238.505502902417 + Vecp = 0.000000000000000E+000 + T = 229.213800715719 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0604 -229.41161445 + -0.0703 -229.40849778 + -0.0811 -229.40922837 + -0.0946 -229.40867699 + -0.1113 -229.40827286 + -0.1324 -229.40805551 + -0.1585 -229.40764483 + =========== =================== + +* Number of unique alpha determinants 113437 +* Number of unique beta determinants 113448 +* Saved determinants 1310720 + +.. >>>>> [ RES MEM : 4.441044 GB ] [ VIRT MEM : 14.622692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3944.572411 s ] [ CPU TIME: 210943.213776 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) 2.431562129408121 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3382005313 0.003464 0.171E-02 + 1 -229.3482442981 0.003162 0.129E-03 + 2 -229.3484356364 0.003177 0.101E-04 + 3 -229.3484628135 0.003199 0.167E-05 + 4 -229.3484682467 0.003205 0.307E-06 + 5 -229.3484693576 0.003204 0.539E-07 + 6 -229.3484695604 0.003205 0.909E-08 + 7 -229.3484695937 0.003206 0.167E-08 + 8 -229.3484695994 0.003207 0.265E-09 + 9 -229.3484696003 0.003207 0.417E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.725838 GB ] [ VIRT MEM : 16.195473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6885.919317 s ] [ CPU TIME: 215122.621813 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.456272 GB ] [ VIRT MEM : 14.631496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6886.022081 s ] [ CPU TIME: 215135.773295 s ] <<<<< .. + +* Energy of state 1 -229.3484696003163 +* S^2 of state 1 0.3206696610845062E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.439629 GB ] [ VIRT MEM : 14.631496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6896.429363 s ] [ CPU TIME: 215353.473591 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.399773 GB ] [ VIRT MEM : 14.574490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6897.221294 s ] [ CPU TIME: 215426.783161 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -229.3484696003163 + +.. >>>>> [ RES MEM : 4.556671 GB ] [ VIRT MEM : 14.735458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6897.658846 s ] [ CPU TIME: 215477.857029 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.556755 GB ] [ VIRT MEM : 14.735458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6897.682565 s ] [ CPU TIME: 215477.880624 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* Number of tasks 1423245 +* Number of fragmented tasks 6933 +* Number of threads for PT2 128 +* Memory (Gb) 25.15940155036747 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.395851 0.109E-02 0.342171 0.103E-01 0.006982 0.142E-03 402.8304 + 4 -229.394929 0.123E-02 0.338040 0.803E-02 0.006808 0.214E-03 467.4216 + 5 -229.394902 0.932E-03 0.339317 0.626E-02 0.006783 0.163E-03 516.8463 + 6 -229.395089 0.764E-03 0.340402 0.492E-02 0.006816 0.136E-03 578.2445 + 7 -229.394951 0.659E-03 0.338388 0.469E-02 0.006817 0.116E-03 610.3386 + 8 -229.395428 0.764E-03 0.341932 0.561E-02 0.006879 0.119E-03 663.9081 + 9 -229.394997 0.802E-03 0.338104 0.622E-02 0.006829 0.116E-03 717.1583 + 10 -229.395520 0.920E-03 0.342547 0.758E-02 0.006900 0.127E-03 721.3212 + 11 -229.395392 0.838E-03 0.341525 0.689E-02 0.006883 0.116E-03 729.9647 + 12 -229.395208 0.779E-03 0.339179 0.662E-02 0.006872 0.106E-03 748.3465 + 13 -229.394953 0.760E-03 0.336360 0.667E-02 0.006851 0.100E-03 758.3463 + 14 -229.394903 0.709E-03 0.336008 0.624E-02 0.006842 0.931E-04 787.2004 + 15 -229.394784 0.669E-03 0.335439 0.582E-02 0.006818 0.897E-04 808.9816 + 16 -229.394656 0.638E-03 0.333920 0.561E-02 0.006810 0.844E-04 811.5814 + 17 -229.394760 0.608E-03 0.335256 0.542E-02 0.006815 0.798E-04 819.9978 + 18 -229.394382 0.689E-03 0.332164 0.599E-02 0.006766 0.899E-04 835.1468 + 19 -229.394289 0.658E-03 0.331748 0.568E-02 0.006748 0.869E-04 863.0988 + 20 -229.394352 0.627E-03 0.332292 0.542E-02 0.006755 0.824E-04 890.0976 + 21 -229.394368 0.596E-03 0.332730 0.517E-02 0.006753 0.783E-04 894.5471 + 22 -229.394132 0.618E-03 0.331100 0.521E-02 0.006716 0.831E-04 904.7617 + 23 -229.393962 0.615E-03 0.329583 0.521E-02 0.006695 0.821E-04 914.4203 + 24 -229.393924 0.590E-03 0.329105 0.501E-02 0.006692 0.786E-04 925.2329 + 25 -229.393906 0.566E-03 0.329370 0.482E-02 0.006685 0.754E-04 932.9136 + 26 -229.393926 0.544E-03 0.329055 0.464E-02 0.006695 0.731E-04 939.9927 + 27 -229.393797 0.539E-03 0.327595 0.472E-02 0.006685 0.712E-04 964.9605 + 28 -229.393837 0.521E-03 0.327304 0.456E-02 0.006701 0.705E-04 984.8374 + 29 -229.393836 0.508E-03 0.327186 0.445E-02 0.006702 0.679E-04 999.8502 + 30 -229.393679 0.515E-03 0.325336 0.459E-02 0.006693 0.660E-04 1020.7116 + 31 -229.393783 0.509E-03 0.326236 0.453E-02 0.006705 0.650E-04 1027.3952 + 32 -229.393674 0.494E-03 0.325185 0.437E-02 0.006694 0.634E-04 1042.1126 + 33 -229.393572 0.494E-03 0.324215 0.441E-02 0.006684 0.626E-04 1050.5387 + 34 -229.393447 0.489E-03 0.323056 0.434E-02 0.006669 0.621E-04 1065.8837 + 35 -229.393458 0.474E-03 0.322957 0.422E-02 0.006674 0.605E-04 1071.3659 + 36 -229.393431 0.462E-03 0.322775 0.410E-02 0.006670 0.589E-04 1078.7650 + 37 -229.393404 0.450E-03 0.322482 0.401E-02 0.006666 0.570E-04 1084.4854 + 38 -229.393370 0.440E-03 0.322162 0.392E-02 0.006662 0.556E-04 1090.4784 + 39 -229.393429 0.436E-03 0.322468 0.383E-02 0.006673 0.562E-04 1097.0612 + 40 -229.393440 0.425E-03 0.322358 0.373E-02 0.006677 0.549E-04 1104.1575 + 41 -229.393454 0.413E-03 0.322759 0.364E-02 0.006674 0.534E-04 1112.8254 + 42 -229.393503 0.406E-03 0.323116 0.357E-02 0.006681 0.526E-04 1121.5386 + 43 -229.393555 0.400E-03 0.323641 0.352E-02 0.006686 0.517E-04 1131.8962 + 44 -229.393597 0.393E-03 0.323952 0.345E-02 0.006692 0.508E-04 1134.1495 + 45 -229.393605 0.385E-03 0.324198 0.336E-02 0.006689 0.504E-04 1140.7005 + 46 -229.393713 0.389E-03 0.325036 0.339E-02 0.006704 0.504E-04 1141.8785 + 47 -229.393662 0.384E-03 0.324520 0.336E-02 0.006699 0.496E-04 1151.6694 + 48 -229.393627 0.377E-03 0.324186 0.330E-02 0.006695 0.487E-04 1155.1576 + 49 -229.393609 0.370E-03 0.323966 0.323E-02 0.006694 0.476E-04 1160.4133 + 50 -229.393553 0.366E-03 0.323386 0.322E-02 0.006689 0.469E-04 1167.4727 + 51 -229.393528 0.360E-03 0.323224 0.316E-02 0.006685 0.462E-04 1172.3825 + 52 -229.393531 0.350E-03 0.323255 0.307E-02 0.006685 0.449E-04 1177.1242 + 53 -229.393452 0.353E-03 0.322593 0.309E-02 0.006674 0.452E-04 1180.4865 + 54 -229.393433 0.346E-03 0.322393 0.303E-02 0.006672 0.441E-04 1187.7667 + 55 -229.393341 0.352E-03 0.321775 0.303E-02 0.006659 0.453E-04 1193.3187 + 56 -229.393430 0.357E-03 0.322511 0.307E-02 0.006670 0.458E-04 1194.5017 + 58 -229.393383 0.345E-03 0.322086 0.297E-02 0.006665 0.443E-04 1201.7052 + 60 -229.393406 0.336E-03 0.322394 0.287E-02 0.006666 0.433E-04 1206.5889 + 61 -229.393408 0.330E-03 0.322454 0.283E-02 0.006665 0.426E-04 1211.1102 + 62 -229.393388 0.325E-03 0.322302 0.278E-02 0.006662 0.420E-04 1215.7425 + 63 -229.393393 0.320E-03 0.322299 0.274E-02 0.006664 0.414E-04 1223.6903 + 65 -229.393473 0.332E-03 0.322899 0.278E-02 0.006675 0.434E-04 1226.7492 + 67 -229.393510 0.324E-03 0.323144 0.271E-02 0.006681 0.423E-04 1230.1868 + 68 -229.393472 0.321E-03 0.322912 0.268E-02 0.006675 0.421E-04 1234.0633 + 69 -229.393501 0.318E-03 0.323111 0.265E-02 0.006679 0.417E-04 1240.8219 + 71 -229.393466 0.319E-03 0.322780 0.265E-02 0.006676 0.420E-04 1248.4816 + 73 -229.393487 0.318E-03 0.322779 0.262E-02 0.006680 0.420E-04 1251.9046 + 74 -229.393474 0.314E-03 0.322674 0.259E-02 0.006678 0.415E-04 1258.5227 + 75 -229.393475 0.309E-03 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657 -229.393242 0.898E-04 0.320394 0.800E-03 0.006652 0.110E-04 2222.4444 + 659 -229.393244 0.895E-04 0.320422 0.798E-03 0.006652 0.110E-04 2224.3433 + 660 -229.393251 0.897E-04 0.320475 0.798E-03 0.006653 0.110E-04 2226.5386 + 663 -229.393244 0.895E-04 0.320409 0.796E-03 0.006652 0.110E-04 2227.7353 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.652126326040044E-003 + ------- + +.. >>>>> [ RES MEM : 3.827793 GB ] [ VIRT MEM : 13.975666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9132.634568 s ] [ CPU TIME: 499681.655590 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.827583 GB ] [ VIRT MEM : 13.976158 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9132.664011 s ] [ CPU TIME: 499681.684885 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9406668142253181 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.34846960 +# PT2 -0.04477412 0.00008949 +# rPT2 -0.04447825 0.00008890 +# +# E+PT2 -229.39324372 0.00008949 +# E+rPT2 -229.39294785 0.00008890 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 3.206696610845062E-003 + E = -229.348469600316 + Variance = 0.320408649038533 +/- 7.962364099474356E-004 + PT norm = 8.156056845093740E-002 +/- 6.741151567166720E-005 + PT2 = -4.477412393359349E-002 +/- 8.948703929629760E-005 + rPT2 = -4.447824900246802E-002 +/- 8.889569391056355E-005 + E+PT2 = -229.393243724250 +/- 8.948703929629760E-005 + E+rPT2 = -229.392947849319 +/- 8.889569391056355E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.165447713555 + Vee = 238.477547739166 + Vecp = 0.000000000000000E+000 + T = 229.231200610865 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0523 -229.40700917 + -0.0604 -229.40914418 + -0.0703 -229.40831726 + -0.0811 -229.40885061 + -0.0946 -229.40857127 + -0.1113 -229.40829679 + -0.1324 -229.40812070 + =========== =================== + +* Number of unique alpha determinants 190949 +* Number of unique beta determinants 190967 +* Saved determinants 2621440 + +.. >>>>> [ RES MEM : 4.209259 GB ] [ VIRT MEM : 14.389130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10005.518918 s ] [ CPU TIME: 501270.419533 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) 4.674391746520996 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3484696003 0.003207 0.148E-02 + 1 -229.3575156678 0.002833 0.125E-03 + 2 -229.3576949435 0.002847 0.106E-04 + 3 -229.3577218924 0.002861 0.191E-05 + 4 -229.3577283105 0.002864 0.425E-06 + 5 -229.3577299609 0.002861 0.794E-07 + 6 -229.3577302607 0.002861 0.158E-07 + 7 -229.3577303209 0.002862 0.348E-08 + 8 -229.3577303337 0.002862 0.611E-09 + 9 -229.3577303360 0.002862 0.107E-09 + 10 -229.3577303364 0.002862 0.179E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.312420 GB ] [ VIRT MEM : 17.960579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19386.342661 s ] [ CPU TIME: 513108.217845 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.656204 GB ] [ VIRT MEM : 14.834103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19386.556799 s ] [ CPU TIME: 513127.504410 s ] <<<<< .. + +* Energy of state 1 -229.3577303364207 +* S^2 of state 1 0.2861871325737901E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.640705 GB ] [ VIRT MEM : 14.834103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19407.003393 s ] [ CPU TIME: 513341.134076 s ] <<<<< .. + +* Number of generators 2621433 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.159164 GB ] [ VIRT MEM : 14.353104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19408.491025 s ] [ CPU TIME: 513449.596733 s ] <<<<< .. + +* Number of selectors 2621433 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -229.3577303364207 + +.. >>>>> [ RES MEM : 4.542419 GB ] [ VIRT MEM : 14.736977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19409.500608 s ] [ CPU TIME: 513545.846258 s ] <<<<< .. + +* Number of generators 2621433 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.542419 GB ] [ VIRT MEM : 14.736977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19409.534923 s ] [ CPU TIME: 513545.880444 s ] <<<<< .. + +* Number of selectors 2621433 +* pt2_n_tasks_max 263 +* Number of tasks 2821541 +* Number of fragmented tasks 7429 +* Number of threads for PT2 128 +* Memory (Gb) 32.34714172001928 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.397137 0.160E-02 0.289996 0.164E-01 0.005669 0.149E-03 2034.1471 + 4 -229.396745 0.116E-02 0.286895 0.115E-01 0.005617 0.115E-03 2362.2550 + 5 -229.396809 0.871E-03 0.287230 0.865E-02 0.005626 0.887E-04 2649.6383 + 6 -229.396440 0.803E-03 0.283995 0.778E-02 0.005577 0.876E-04 2963.7250 + 7 -229.396675 0.716E-03 0.286664 0.712E-02 0.005600 0.774E-04 3168.8691 + 8 -229.396591 0.626E-03 0.285212 0.634E-02 0.005605 0.672E-04 3447.3088 + 9 -229.397505 0.110E-02 0.293688 0.104E-01 0.005703 0.118E-03 3663.3203 + 10 -229.397232 0.102E-02 0.291603 0.954E-02 0.005662 0.113E-03 3707.2238 + 11 -229.397035 0.942E-03 0.289343 0.896E-02 0.005652 0.102E-03 3750.8677 + 12 -229.397034 0.860E-03 0.289909 0.822E-02 0.005644 0.927E-04 3863.8929 + 13 -229.396742 0.839E-03 0.287107 0.801E-02 0.005614 0.904E-04 3913.5970 + 14 -229.396627 0.782E-03 0.285772 0.749E-02 0.005605 0.841E-04 4034.5916 + 15 -229.396637 0.729E-03 0.286103 0.697E-02 0.005604 0.785E-04 4125.4500 + 16 -229.396467 0.702E-03 0.284958 0.660E-02 0.005577 0.782E-04 4144.9901 + 17 -229.396577 0.668E-03 0.285849 0.626E-02 0.005590 0.745E-04 4179.1463 + 18 -229.396559 0.627E-03 0.286208 0.589E-02 0.005579 0.706E-04 4257.5983 + 19 -229.396368 0.624E-03 0.284468 0.584E-02 0.005558 0.702E-04 4400.0492 + 20 -229.396418 0.589E-03 0.285022 0.555E-02 0.005561 0.662E-04 4544.9447 + 21 -229.396357 0.563E-03 0.284910 0.527E-02 0.005547 0.647E-04 4566.3727 + 22 -229.396271 0.544E-03 0.285054 0.503E-02 0.005526 0.651E-04 4612.6718 + 23 -229.396427 0.543E-03 0.286688 0.508E-02 0.005542 0.643E-04 4650.7745 + 24 -229.396644 0.555E-03 0.287996 0.499E-02 0.005579 0.703E-04 4709.9301 + 25 -229.396626 0.533E-03 0.287824 0.479E-02 0.005576 0.675E-04 4748.7008 + 26 -229.396502 0.527E-03 0.286809 0.471E-02 0.005562 0.662E-04 4778.9113 + 27 -229.396448 0.508E-03 0.286235 0.457E-02 0.005560 0.633E-04 4921.1566 + 28 -229.396420 0.491E-03 0.285864 0.441E-02 0.005558 0.610E-04 5007.1556 + 29 -229.396444 0.472E-03 0.286137 0.425E-02 0.005561 0.587E-04 5066.1427 + 30 -229.396417 0.456E-03 0.285675 0.408E-02 0.005561 0.567E-04 5187.4064 + 31 -229.396325 0.449E-03 0.284717 0.405E-02 0.005553 0.555E-04 5220.4912 + 32 -229.396246 0.441E-03 0.283894 0.397E-02 0.005546 0.546E-04 5303.9499 + 33 -229.396263 0.427E-03 0.284071 0.384E-02 0.005549 0.532E-04 5345.7737 + 34 -229.396141 0.432E-03 0.283155 0.384E-02 0.005531 0.545E-04 5400.8952 + 35 -229.396271 0.437E-03 0.284314 0.387E-02 0.005546 0.550E-04 5440.3328 + 36 -229.396255 0.425E-03 0.284275 0.376E-02 0.005543 0.536E-04 5483.1745 + 37 -229.396160 0.424E-03 0.283409 0.376E-02 0.005532 0.530E-04 5511.6899 + 38 -229.396080 0.420E-03 0.282542 0.377E-02 0.005524 0.521E-04 5527.8884 + 39 -229.396106 0.411E-03 0.282759 0.367E-02 0.005527 0.511E-04 5554.8217 + 40 -229.396004 0.413E-03 0.281875 0.368E-02 0.005515 0.513E-04 5584.3803 + 41 -229.396077 0.409E-03 0.282570 0.367E-02 0.005523 0.503E-04 5631.8846 + 42 -229.396042 0.401E-03 0.282378 0.358E-02 0.005517 0.495E-04 5668.0227 + 43 -229.395917 0.411E-03 0.281170 0.370E-02 0.005504 0.500E-04 5715.8248 + 44 -229.395865 0.405E-03 0.280911 0.364E-02 0.005495 0.496E-04 5724.9761 + 45 -229.395822 0.398E-03 0.280578 0.357E-02 0.005489 0.489E-04 5750.8774 + 46 -229.395718 0.403E-03 0.279543 0.364E-02 0.005478 0.489E-04 5758.7442 + 47 -229.395803 0.402E-03 0.280462 0.367E-02 0.005487 0.483E-04 5801.9556 + 48 -229.395826 0.394E-03 0.280583 0.359E-02 0.005491 0.474E-04 5818.4457 + 49 -229.395878 0.389E-03 0.281132 0.356E-02 0.005496 0.467E-04 5843.5880 + 50 -229.395857 0.382E-03 0.280884 0.350E-02 0.005494 0.460E-04 5875.2264 + 51 -229.395811 0.378E-03 0.280539 0.344E-02 0.005487 0.456E-04 5900.6111 + 52 -229.395730 0.380E-03 0.279813 0.346E-02 0.005479 0.456E-04 5926.9341 + 53 -229.395688 0.375E-03 0.279504 0.341E-02 0.005473 0.452E-04 5941.1096 + 54 -229.395696 0.368E-03 0.279518 0.334E-02 0.005474 0.444E-04 5968.8449 + 55 -229.395645 0.365E-03 0.279027 0.332E-02 0.005469 0.440E-04 5995.7362 + 56 -229.395661 0.359E-03 0.279501 0.329E-02 0.005467 0.432E-04 6002.8385 + 57 -229.395735 0.360E-03 0.279972 0.327E-02 0.005479 0.441E-04 6009.8060 + 58 -229.395721 0.353E-03 0.279853 0.320E-02 0.005477 0.432E-04 6038.7407 + 59 -229.395771 0.351E-03 0.280262 0.317E-02 0.005483 0.429E-04 6045.3997 + 60 -229.395823 0.349E-03 0.280681 0.315E-02 0.005490 0.427E-04 6065.0187 + 61 -229.395926 0.356E-03 0.281492 0.319E-02 0.005503 0.435E-04 6080.9409 + 62 -229.396000 0.358E-03 0.282198 0.322E-02 0.005511 0.435E-04 6099.9226 + 63 -229.396055 0.357E-03 0.282740 0.322E-02 0.005516 0.432E-04 6136.1858 + 64 -229.396023 0.354E-03 0.282509 0.318E-02 0.005512 0.429E-04 6140.0397 + 65 -229.395991 0.350E-03 0.282237 0.315E-02 0.005508 0.424E-04 6150.6970 + 67 -229.395924 0.344E-03 0.281625 0.309E-02 0.005501 0.417E-04 6170.0309 + 68 -229.395917 0.339E-03 0.281529 0.305E-02 0.005500 0.411E-04 6192.8924 + 69 -229.395917 0.334E-03 0.281473 0.300E-02 0.005501 0.405E-04 6221.5847 + 71 -229.395944 0.332E-03 0.281637 0.299E-02 0.005505 0.401E-04 6256.9293 + 72 -229.395936 0.328E-03 0.281524 0.295E-02 0.005505 0.395E-04 6265.0221 + 73 -229.395972 0.325E-03 0.281695 0.291E-02 0.005511 0.395E-04 6274.5147 + 74 -229.395936 0.323E-03 0.281457 0.288E-02 0.005505 0.394E-04 6313.7540 + 75 -229.395913 0.322E-03 0.281191 0.287E-02 0.005504 0.391E-04 6328.4630 + 76 -229.395908 0.317E-03 0.281131 0.284E-02 0.005504 0.386E-04 6342.1219 + 77 -229.395913 0.313E-03 0.281247 0.280E-02 0.005504 0.381E-04 6379.6736 + 78 -229.395995 0.320E-03 0.281834 0.283E-02 0.005515 0.393E-04 6400.1962 + 79 -229.395952 0.319E-03 0.281495 0.281E-02 0.005509 0.392E-04 6407.7700 + 80 -229.395957 0.315E-03 0.281533 0.278E-02 0.005510 0.388E-04 6440.3387 + 81 -229.395969 0.311E-03 0.281721 0.275E-02 0.005510 0.383E-04 6452.6332 + 82 -229.395941 0.306E-03 0.281404 0.271E-02 0.005507 0.376E-04 6477.6387 + 83 -229.395952 0.302E-03 0.281416 0.268E-02 0.005510 0.372E-04 6478.6624 + 84 -229.396002 0.303E-03 0.281828 0.268E-02 0.005516 0.373E-04 6506.0998 + 85 -229.396015 0.300E-03 0.281946 0.265E-02 0.005517 0.368E-04 6525.5079 + 86 -229.396008 0.297E-03 0.281861 0.262E-02 0.005516 0.365E-04 6551.7520 + 87 -229.396023 0.294E-03 0.281996 0.260E-02 0.005518 0.362E-04 6579.4318 + 88 -229.396016 0.290E-03 0.281981 0.257E-02 0.005516 0.358E-04 6581.0704 + 89 -229.396039 0.288E-03 0.282176 0.254E-02 0.005519 0.355E-04 6606.0106 + 90 -229.396052 0.285E-03 0.282332 0.252E-02 0.005520 0.351E-04 6607.3889 + 91 -229.396077 0.283E-03 0.282506 0.250E-02 0.005523 0.349E-04 6643.8141 + 92 -229.396076 0.280E-03 0.282595 0.247E-02 0.005522 0.345E-04 6664.8510 + 93 -229.396141 0.280E-03 0.283222 0.248E-02 0.005530 0.346E-04 6683.6581 + 94 -229.396138 0.277E-03 0.283229 0.245E-02 0.005529 0.343E-04 6691.3992 + 95 -229.396141 0.274E-03 0.283135 0.243E-02 0.005531 0.340E-04 6700.1962 + 96 -229.396114 0.273E-03 0.282914 0.241E-02 0.005527 0.338E-04 6722.7229 + 97 -229.396115 0.270E-03 0.283043 0.239E-02 0.005526 0.335E-04 6751.3793 + 98 -229.396103 0.268E-03 0.282930 0.237E-02 0.005525 0.331E-04 6761.9750 + 100 -229.396067 0.264E-03 0.282560 0.234E-02 0.005521 0.326E-04 6777.3624 + 101 -229.396078 0.262E-03 0.282780 0.233E-02 0.005521 0.323E-04 6790.2076 + 103 -229.396091 0.257E-03 0.282837 0.229E-02 0.005523 0.318E-04 6820.6433 + 104 -229.396094 0.255E-03 0.282814 0.226E-02 0.005524 0.315E-04 6851.5253 + 105 -229.396080 0.253E-03 0.282723 0.224E-02 0.005522 0.313E-04 6877.9063 + 106 -229.396087 0.250E-03 0.282709 0.222E-02 0.005524 0.311E-04 6879.4639 + 107 -229.396082 0.248E-03 0.282595 0.220E-02 0.005524 0.308E-04 6890.5078 + 108 -229.396116 0.248E-03 0.282756 0.219E-02 0.005530 0.311E-04 6893.5330 + 109 -229.396090 0.247E-03 0.282562 0.218E-02 0.005527 0.311E-04 6906.5050 + 110 -229.396138 0.250E-03 0.283025 0.221E-02 0.005532 0.313E-04 6920.2558 + 111 -229.396150 0.248E-03 0.283172 0.219E-02 0.005533 0.310E-04 6945.2063 + 112 -229.396198 0.250E-03 0.283596 0.221E-02 0.005538 0.312E-04 6951.8666 + 113 -229.396208 0.248E-03 0.283781 0.219E-02 0.005538 0.309E-04 6979.4424 + 114 -229.396190 0.246E-03 0.283674 0.218E-02 0.005535 0.308E-04 7002.0436 + 115 -229.396194 0.244E-03 0.283758 0.216E-02 0.005535 0.306E-04 7020.1933 + 116 -229.396213 0.243E-03 0.283929 0.215E-02 0.005537 0.304E-04 7022.8308 + 117 -229.396230 0.241E-03 0.284061 0.213E-02 0.005540 0.302E-04 7032.2574 + 118 -229.396250 0.240E-03 0.284284 0.213E-02 0.005541 0.300E-04 7038.4713 + 119 -229.396236 0.239E-03 0.284112 0.212E-02 0.005540 0.297E-04 7049.3294 + 120 -229.396254 0.237E-03 0.284247 0.210E-02 0.005542 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-229.396030 0.855E-04 0.281904 0.774E-03 0.005519 0.103E-04 11564.5157 + 814 -229.396026 0.855E-04 0.281873 0.774E-03 0.005519 0.103E-04 11566.2379 + 815 -229.396028 0.854E-04 0.281883 0.773E-03 0.005519 0.103E-04 11572.0324 + 817 -229.396033 0.854E-04 0.281917 0.772E-03 0.005520 0.103E-04 11576.0451 + 819 -229.396031 0.852E-04 0.281891 0.771E-03 0.005519 0.103E-04 11581.0511 + 820 -229.396029 0.851E-04 0.281874 0.770E-03 0.005519 0.103E-04 11585.4482 + 822 -229.396022 0.851E-04 0.281814 0.769E-03 0.005518 0.103E-04 11587.8067 + 823 -229.396022 0.850E-04 0.281818 0.768E-03 0.005518 0.103E-04 11589.4346 + 824 -229.396024 0.849E-04 0.281839 0.768E-03 0.005519 0.103E-04 11591.4481 + 825 -229.396009 0.831E-04 0.281694 0.753E-03 0.005517 0.100E-04 11593.5101 + 826 -229.396009 0.830E-04 0.281695 0.753E-03 0.005517 0.100E-04 11598.9324 + 828 -229.396009 0.829E-04 0.281689 0.751E-03 0.005517 0.100E-04 11602.4548 + 829 -229.396012 0.828E-04 0.281709 0.750E-03 0.005517 0.100E-04 11605.5423 + 831 -229.396010 0.827E-04 0.281700 0.749E-03 0.005517 0.999E-05 11614.4446 + 832 -229.396012 0.826E-04 0.281704 0.748E-03 0.005518 0.998E-05 11618.6933 + 833 -229.396010 0.825E-04 0.281691 0.747E-03 0.005517 0.997E-05 11625.4583 + 834 -229.396008 0.825E-04 0.281671 0.747E-03 0.005517 0.996E-05 11628.1377 + 835 -229.396009 0.824E-04 0.281684 0.746E-03 0.005517 0.995E-05 11630.5664 + 836 -229.396008 0.823E-04 0.281687 0.745E-03 0.005517 0.995E-05 11631.9196 + 837 -229.396006 0.822E-04 0.281663 0.745E-03 0.005517 0.993E-05 11635.3910 + 839 -229.396016 0.824E-04 0.281741 0.747E-03 0.005518 0.996E-05 11642.0724 + 841 -229.396016 0.823E-04 0.281747 0.745E-03 0.005518 0.994E-05 11643.3704 + 842 -229.396016 0.822E-04 0.281745 0.744E-03 0.005518 0.993E-05 11645.2868 + 843 -229.396018 0.821E-04 0.281777 0.744E-03 0.005518 0.991E-05 11650.0146 + 844 -229.396019 0.820E-04 0.281776 0.743E-03 0.005518 0.990E-05 11657.8932 + 847 -229.396016 0.818E-04 0.281735 0.741E-03 0.005518 0.987E-05 11659.8259 + 848 -229.396018 0.817E-04 0.281753 0.741E-03 0.005519 0.987E-05 11661.4331 + 849 -229.396025 0.818E-04 0.281795 0.741E-03 0.005519 0.990E-05 11664.7707 + 851 -229.396021 0.817E-04 0.281748 0.740E-03 0.005519 0.988E-05 11672.6335 + 854 -229.396024 0.815E-04 0.281764 0.738E-03 0.005520 0.986E-05 11674.8619 + 855 -229.396028 0.815E-04 0.281783 0.737E-03 0.005520 0.986E-05 11676.8689 + 856 -229.396029 0.814E-04 0.281793 0.736E-03 0.005520 0.985E-05 11681.2789 + 857 -229.396033 0.814E-04 0.281821 0.736E-03 0.005521 0.986E-05 11686.5012 + 859 -229.396028 0.813E-04 0.281783 0.735E-03 0.005520 0.984E-05 11690.4585 + 862 -229.396025 0.810E-04 0.281766 0.733E-03 0.005520 0.982E-05 11702.9450 + 866 -229.396029 0.808E-04 0.281774 0.730E-03 0.005521 0.980E-05 11707.2297 + 868 -229.396029 0.807E-04 0.281776 0.729E-03 0.005521 0.979E-05 11709.0905 + 869 -229.396031 0.806E-04 0.281798 0.728E-03 0.005521 0.978E-05 11710.9309 + 870 -229.396030 0.805E-04 0.281788 0.727E-03 0.005521 0.977E-05 11717.3415 + 872 -229.396023 0.805E-04 0.281736 0.727E-03 0.005520 0.976E-05 11723.4849 + 873 -229.396024 0.804E-04 0.281745 0.726E-03 0.005520 0.975E-05 11724.8315 + 875 -229.396028 0.805E-04 0.281769 0.727E-03 0.005520 0.978E-05 11731.2188 + 877 -229.396028 0.803E-04 0.281764 0.725E-03 0.005521 0.975E-05 11732.2447 + 879 -229.396028 0.801E-04 0.281767 0.723E-03 0.005521 0.973E-05 11736.7329 + 880 -229.396021 0.803E-04 0.281706 0.725E-03 0.005520 0.976E-05 11739.9621 + 881 -229.396018 0.803E-04 0.281671 0.725E-03 0.005519 0.975E-05 11745.1792 + 883 -229.396020 0.802E-04 0.281681 0.723E-03 0.005520 0.973E-05 11747.8418 + 884 -229.396018 0.801E-04 0.281680 0.723E-03 0.005519 0.973E-05 11751.2848 + 885 -229.396021 0.800E-04 0.281697 0.722E-03 0.005520 0.972E-05 11759.7630 + 888 -229.396016 0.800E-04 0.281655 0.722E-03 0.005519 0.972E-05 11762.7812 + 889 -229.396017 0.799E-04 0.281657 0.721E-03 0.005519 0.971E-05 11767.6047 + 890 -229.396020 0.799E-04 0.281683 0.721E-03 0.005520 0.970E-05 11773.8223 + 892 -229.396021 0.797E-04 0.281686 0.719E-03 0.005520 0.968E-05 11776.4713 + 893 -229.396025 0.798E-04 0.281729 0.720E-03 0.005520 0.968E-05 11778.7376 + 894 -229.396022 0.797E-04 0.281697 0.720E-03 0.005520 0.968E-05 11781.0843 + 895 -229.396021 0.796E-04 0.281686 0.719E-03 0.005520 0.967E-05 11788.3383 + 897 -229.396018 0.795E-04 0.281663 0.717E-03 0.005520 0.965E-05 11789.5883 + 898 -229.396019 0.794E-04 0.281675 0.717E-03 0.005520 0.964E-05 11792.6224 + 899 -229.396020 0.793E-04 0.281681 0.716E-03 0.005520 0.963E-05 11797.6947 + 900 -229.396020 0.792E-04 0.281669 0.715E-03 0.005520 0.962E-05 11801.7628 + 902 -229.396014 0.792E-04 0.281627 0.715E-03 0.005519 0.962E-05 11803.5492 + 903 -229.396015 0.792E-04 0.281641 0.715E-03 0.005519 0.961E-05 11805.6313 + 904 -229.396019 0.791E-04 0.281667 0.714E-03 0.005520 0.961E-05 11808.6358 + 905 -229.396017 0.791E-04 0.281649 0.714E-03 0.005519 0.960E-05 11817.4888 + 909 -229.396018 0.789E-04 0.281665 0.712E-03 0.005519 0.957E-05 11819.8815 + 910 -229.396007 0.770E-04 0.281598 0.698E-03 0.005518 0.932E-05 11821.7542 + 911 -229.396009 0.769E-04 0.281617 0.697E-03 0.005518 0.931E-05 11824.3940 + 912 -229.396005 0.769E-04 0.281587 0.697E-03 0.005518 0.931E-05 11831.9444 + 916 -229.396001 0.772E-04 0.281549 0.699E-03 0.005517 0.934E-05 11833.2815 + 917 -229.396002 0.771E-04 0.281552 0.698E-03 0.005517 0.933E-05 11835.6931 + 918 -229.396001 0.770E-04 0.281557 0.697E-03 0.005517 0.932E-05 11843.7379 + 919 -229.395999 0.769E-04 0.281535 0.697E-03 0.005517 0.931E-05 11844.9874 + 920 -229.396002 0.769E-04 0.281550 0.696E-03 0.005517 0.931E-05 11846.1402 + 921 -229.396004 0.768E-04 0.281572 0.696E-03 0.005517 0.930E-05 11848.8224 + 923 -229.396005 0.767E-04 0.281583 0.695E-03 0.005518 0.928E-05 11853.5947 + 924 -229.396003 0.766E-04 0.281567 0.694E-03 0.005517 0.928E-05 11858.1472 + 926 -229.395999 0.765E-04 0.281521 0.693E-03 0.005517 0.926E-05 11859.9258 + 927 -229.395999 0.765E-04 0.281539 0.693E-03 0.005517 0.926E-05 11864.7583 + 929 -229.396005 0.764E-04 0.281587 0.692E-03 0.005517 0.925E-05 11867.0770 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.517441982880099E-003 + ------- + +.. >>>>> [ RES MEM : 15.691715 GB ] [ VIRT MEM : 28.906563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31287.559029 s ] [ CPU TIME: 2025275.413949 s ] <<<<< .. + +* Number of generators 2621433 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.650703 GB ] [ VIRT MEM : 28.865318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31287.625135 s ] [ CPU TIME: 2025275.478908 s ] <<<<< .. + +* Number of selectors 2621433 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9494144601766865 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.35773034 +# PT2 -0.03827475 0.00007642 +# rPT2 -0.03806473 0.00007600 +# +# E+PT2 -229.39600509 0.00007642 +# E+rPT2 -229.39579507 0.00007600 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 2.861871325737901E-003 + E = -229.357730336421 + Variance = 0.281586792460942 +/- 6.923078548676815E-004 + PT norm = 7.427948561265149E-002 +/- 6.227044136709044E-005 + PT2 = -3.827475316216304E-002 +/- 7.641534642334588E-005 + rPT2 = -3.806473320511004E-002 +/- 7.599604266700222E-005 + E+PT2 = -229.396005089583 +/- 7.641534642334588E-005 + E+rPT2 = -229.395795069626 +/- 7.599604266700222E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.162583702610 + Vee = 238.450234907688 + Vecp = 0.000000000000000E+000 + T = 229.246388695293 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0445 -229.41269355 + -0.0523 -229.40978125 + -0.0604 -229.41001044 + -0.0703 -229.40918368 + -0.0811 -229.40932583 + -0.0946 -229.40899979 + -0.1113 -229.40868733 + =========== =================== + +* Number of unique alpha determinants 322982 +* Number of unique beta determinants 323111 +* Saved determinants 5242880 + +.. >>>>> [ RES MEM : 15.837360 GB ] [ VIRT MEM : 29.059212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33992.464630 s ] [ CPU TIME: 2028942.007431 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) 9.039881885051727 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3577303364 0.002862 0.128E-02 + 1 -229.3658045575 0.002478 0.123E-03 + 2 -229.3659776928 0.002495 0.103E-04 + 3 -229.3660035090 0.002509 0.132E-05 + 4 -229.3660083329 0.002508 0.280E-06 + 5 -229.3660093841 0.002504 0.548E-07 + 6 -229.3660096012 0.002503 0.124E-07 + 7 -229.3660096476 0.002503 0.258E-08 + 8 -229.3660096577 0.002503 0.565E-09 + 9 -229.3660096598 0.002503 0.115E-09 + 10 -229.3660096602 0.002503 0.244E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 21.669918 GB ] [ VIRT MEM : 35.828945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63345.882126 s ] [ CPU TIME: 2061691.576527 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.201191 GB ] [ VIRT MEM : 29.420727 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63346.441634 s ] [ CPU TIME: 2061708.224361 s ] <<<<< .. + +* Energy of state 1 -229.3660096602440 +* S^2 of state 1 0.2502816737015559E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 15.756687 GB ] [ VIRT MEM : 28.985626 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63378.905621 s ] [ CPU TIME: 2062004.872432 s ] <<<<< .. + +* Number of generators 5242863 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.958305 GB ] [ VIRT MEM : 29.179008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63381.792547 s ] [ CPU TIME: 2062136.503416 s ] <<<<< .. + +* Number of selectors 5242863 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -229.3660096602440 + +.. >>>>> [ RES MEM : 16.668083 GB ] [ VIRT MEM : 29.891411 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63384.236094 s ] [ CPU TIME: 2062344.030707 s ] <<<<< .. + +* Number of generators 5242863 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 16.746002 GB ] [ VIRT MEM : 29.970520 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63384.333035 s ] [ CPU TIME: 2062344.127471 s ] <<<<< .. + +* Number of selectors 5242863 +* pt2_n_tasks_max 525 +* Number of tasks 5590158 +* Number of fragmented tasks 7915 +* Number of threads for PT2 128 +* Memory (Gb) 32.65035643432289 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.396323 0.885E-03 0.232634 0.821E-02 0.004209 0.990E-04 4602.3635 + 4 -229.396249 0.601E-03 0.228568 0.713E-02 0.004253 0.818E-04 5396.0681 + 5 -229.396181 0.464E-03 0.228923 0.543E-02 0.004228 0.668E-04 6069.0034 + 6 -229.396518 0.520E-03 0.231939 0.544E-02 0.004272 0.709E-04 6820.5980 + 7 -229.396818 0.538E-03 0.232256 0.457E-02 0.004345 0.965E-04 7261.3628 + 8 -229.397213 0.614E-03 0.235687 0.530E-02 0.004387 0.937E-04 7930.3089 + 9 -229.397521 0.631E-03 0.238222 0.539E-02 0.004422 0.900E-04 8532.3131 + 10 -229.397329 0.597E-03 0.236261 0.518E-02 0.004399 0.842E-04 8598.9828 + 11 -229.397330 0.537E-03 0.235220 0.478E-02 0.004417 0.777E-04 8697.3153 + 12 -229.397274 0.495E-03 0.234753 0.441E-02 0.004410 0.708E-04 9000.0948 + 13 -229.397565 0.539E-03 0.237642 0.493E-02 0.004438 0.712E-04 9111.6162 + 14 -229.397895 0.601E-03 0.241106 0.566E-02 0.004470 0.740E-04 9422.6526 + 15 -229.397560 0.651E-03 0.238168 0.603E-02 0.004431 0.788E-04 9628.5871 + 16 -229.397563 0.608E-03 0.238005 0.563E-02 0.004432 0.737E-04 9680.0739 + 17 -229.397679 0.582E-03 0.238694 0.533E-02 0.004450 0.716E-04 9754.9426 + 18 -229.397524 0.570E-03 0.237475 0.517E-02 0.004429 0.705E-04 9910.7596 + 19 -229.397425 0.549E-03 0.236427 0.502E-02 0.004419 0.675E-04 10245.2188 + 20 -229.397308 0.536E-03 0.235359 0.490E-02 0.004405 0.656E-04 10597.3815 + 21 -229.397297 0.509E-03 0.234863 0.468E-02 0.004409 0.625E-04 10648.7615 + 22 -229.397364 0.490E-03 0.236193 0.464E-02 0.004408 0.594E-04 10771.6711 + 23 -229.397328 0.469E-03 0.235895 0.444E-02 0.004403 0.570E-04 10853.8801 + 24 -229.397462 0.469E-03 0.236803 0.434E-02 0.004423 0.583E-04 11028.9614 + 25 -229.397365 0.460E-03 0.236136 0.421E-02 0.004409 0.579E-04 11132.0801 + 26 -229.397401 0.443E-03 0.236210 0.404E-02 0.004416 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30089.6708 + 1273 -229.398112 0.706E-04 0.242758 0.648E-03 0.004496 0.843E-05 30093.2629 + 1276 -229.398113 0.705E-04 0.242767 0.647E-03 0.004496 0.842E-05 30097.9925 + 1277 -229.398111 0.705E-04 0.242753 0.646E-03 0.004496 0.842E-05 30109.4886 + 1281 -229.398116 0.703E-04 0.242790 0.645E-03 0.004497 0.840E-05 30110.6772 + 1283 -229.398118 0.702E-04 0.242803 0.644E-03 0.004497 0.839E-05 30115.0239 + 1284 -229.398114 0.702E-04 0.242773 0.644E-03 0.004497 0.839E-05 30116.3072 + 1285 -229.398117 0.702E-04 0.242794 0.644E-03 0.004497 0.839E-05 30117.8270 + 1286 -229.398117 0.702E-04 0.242798 0.643E-03 0.004497 0.839E-05 30122.0823 + 1288 -229.398118 0.701E-04 0.242799 0.642E-03 0.004497 0.838E-05 30123.4397 + 1289 -229.398116 0.701E-04 0.242777 0.642E-03 0.004497 0.838E-05 30133.3665 + 1294 -229.398121 0.699E-04 0.242818 0.641E-03 0.004497 0.836E-05 30134.5135 + 1295 -229.398124 0.700E-04 0.242853 0.642E-03 0.004498 0.836E-05 30137.2815 + 1296 -229.398124 0.699E-04 0.242848 0.641E-03 0.004498 0.835E-05 30139.3353 + 1297 -229.398123 0.699E-04 0.242841 0.641E-03 0.004498 0.835E-05 30143.4321 + 1299 -229.398126 0.699E-04 0.242857 0.641E-03 0.004498 0.836E-05 30146.7121 + 1300 -229.398125 0.699E-04 0.242849 0.640E-03 0.004498 0.835E-05 30159.9183 + 1304 -229.398128 0.697E-04 0.242866 0.639E-03 0.004499 0.833E-05 30165.8985 + 1308 -229.398129 0.695E-04 0.242865 0.637E-03 0.004499 0.831E-05 30167.8016 + 1310 -229.398129 0.694E-04 0.242862 0.636E-03 0.004499 0.830E-05 30169.4815 + 1311 -229.398129 0.694E-04 0.242858 0.636E-03 0.004499 0.829E-05 30171.3321 + 1312 -229.398131 0.694E-04 0.242876 0.636E-03 0.004499 0.830E-05 30177.1328 + 1313 -229.398130 0.693E-04 0.242861 0.635E-03 0.004499 0.829E-05 30183.7585 + 1319 -229.398137 0.694E-04 0.242921 0.636E-03 0.004500 0.829E-05 30187.7310 + 1320 -229.398137 0.693E-04 0.242919 0.635E-03 0.004500 0.829E-05 30190.2132 + 1321 -229.398137 0.693E-04 0.242915 0.635E-03 0.004500 0.828E-05 30192.6368 + 1323 -229.398138 0.692E-04 0.242923 0.634E-03 0.004500 0.827E-05 30195.1259 + 1325 -229.398138 0.691E-04 0.242919 0.633E-03 0.004500 0.826E-05 30196.6936 + 1326 -229.398136 0.691E-04 0.242898 0.633E-03 0.004500 0.826E-05 30209.9377 + 1332 -229.398136 0.688E-04 0.242899 0.631E-03 0.004500 0.823E-05 30212.1482 + 1333 -229.398139 0.688E-04 0.242925 0.631E-03 0.004500 0.823E-05 30216.0052 + 1334 -229.398139 0.688E-04 0.242926 0.630E-03 0.004500 0.822E-05 30218.3392 + 1336 -229.398140 0.687E-04 0.242931 0.630E-03 0.004500 0.821E-05 30222.0285 + 1338 -229.398143 0.686E-04 0.242961 0.629E-03 0.004501 0.821E-05 30223.0909 + 1339 -229.398144 0.686E-04 0.242961 0.629E-03 0.004501 0.820E-05 30236.3343 + 1344 -229.398148 0.673E-04 0.243029 0.619E-03 0.004501 0.802E-05 30237.7897 + 1346 -229.398149 0.672E-04 0.243032 0.618E-03 0.004501 0.801E-05 30239.2781 + 1347 -229.398147 0.672E-04 0.243013 0.618E-03 0.004501 0.801E-05 30242.4131 + 1348 -229.398147 0.671E-04 0.243012 0.618E-03 0.004501 0.800E-05 30248.0412 + 1351 -229.398149 0.671E-04 0.243019 0.617E-03 0.004501 0.800E-05 30250.7319 + 1352 -229.398149 0.670E-04 0.243022 0.616E-03 0.004501 0.799E-05 30260.9917 + 1357 -229.398151 0.670E-04 0.243029 0.616E-03 0.004502 0.799E-05 30262.1935 + 1359 -229.398154 0.669E-04 0.243051 0.615E-03 0.004502 0.798E-05 30264.2466 + 1360 -229.398157 0.670E-04 0.243086 0.616E-03 0.004503 0.798E-05 30267.2453 + 1361 -229.398159 0.669E-04 0.243102 0.615E-03 0.004503 0.798E-05 30269.0173 + 1362 -229.398161 0.669E-04 0.243114 0.615E-03 0.004503 0.798E-05 30272.2779 + 1364 -229.398165 0.669E-04 0.243150 0.615E-03 0.004504 0.798E-05 30275.2211 + 1365 -229.398166 0.668E-04 0.243152 0.614E-03 0.004504 0.797E-05 30285.4288 + 1369 -229.398168 0.667E-04 0.243159 0.613E-03 0.004504 0.796E-05 30287.2438 + 1370 -229.398164 0.668E-04 0.243128 0.613E-03 0.004504 0.796E-05 30288.7968 + 1371 -229.398164 0.667E-04 0.243132 0.613E-03 0.004503 0.796E-05 30291.5482 + 1372 -229.398164 0.667E-04 0.243130 0.612E-03 0.004504 0.795E-05 30294.0386 + 1373 -229.398166 0.666E-04 0.243140 0.612E-03 0.004504 0.795E-05 30297.9641 + 1375 -229.398169 0.666E-04 0.243161 0.612E-03 0.004504 0.794E-05 30307.2022 + 1378 -229.398168 0.665E-04 0.243157 0.611E-03 0.004504 0.793E-05 30308.9164 + 1380 -229.398165 0.664E-04 0.243139 0.610E-03 0.004504 0.792E-05 30311.6920 + 1381 -229.398167 0.664E-04 0.243155 0.610E-03 0.004504 0.792E-05 30315.1444 + 1382 -229.398166 0.663E-04 0.243144 0.609E-03 0.004504 0.791E-05 30317.3261 + 1383 -229.398164 0.663E-04 0.243128 0.609E-03 0.004503 0.791E-05 30319.3222 + 1384 -229.398163 0.662E-04 0.243129 0.609E-03 0.004503 0.790E-05 30321.0351 + 1385 -229.398165 0.662E-04 0.243148 0.609E-03 0.004503 0.790E-05 30322.6393 + 1386 -229.398165 0.662E-04 0.243150 0.608E-03 0.004503 0.789E-05 30334.3691 + 1393 -229.398164 0.661E-04 0.243129 0.607E-03 0.004503 0.788E-05 30339.5323 + 1395 -229.398162 0.660E-04 0.243115 0.606E-03 0.004503 0.787E-05 30342.0262 + 1396 -229.398161 0.660E-04 0.243097 0.606E-03 0.004503 0.787E-05 30343.4241 + 1397 -229.398162 0.659E-04 0.243109 0.606E-03 0.004503 0.787E-05 30345.0999 + 1398 -229.398163 0.659E-04 0.243107 0.605E-03 0.004503 0.786E-05 30348.8832 + 1399 -229.398159 0.660E-04 0.243072 0.606E-03 0.004503 0.787E-05 30359.0413 + 1403 -229.398161 0.659E-04 0.243094 0.606E-03 0.004503 0.786E-05 30361.0888 + 1404 -229.398163 0.659E-04 0.243113 0.606E-03 0.004503 0.785E-05 30362.3311 + 1405 -229.398162 0.659E-04 0.243101 0.605E-03 0.004503 0.785E-05 30363.4943 + 1406 -229.398162 0.658E-04 0.243102 0.605E-03 0.004503 0.784E-05 30368.6024 + 1409 -229.398162 0.657E-04 0.243097 0.604E-03 0.004503 0.783E-05 30371.1315 + 1410 -229.398164 0.657E-04 0.243127 0.604E-03 0.004504 0.783E-05 30372.5566 + 1411 -229.398166 0.657E-04 0.243134 0.604E-03 0.004504 0.782E-05 30383.7813 + 1416 -229.398167 0.655E-04 0.243158 0.602E-03 0.004504 0.780E-05 30386.2193 + 1417 -229.398166 0.654E-04 0.243153 0.602E-03 0.004504 0.779E-05 30387.8538 + 1418 -229.398166 0.654E-04 0.243150 0.601E-03 0.004504 0.779E-05 30390.2097 + 1419 -229.398167 0.653E-04 0.243166 0.601E-03 0.004504 0.778E-05 30392.5932 + 1420 -229.398163 0.654E-04 0.243132 0.602E-03 0.004503 0.779E-05 30396.7917 + 1421 -229.398165 0.654E-04 0.243143 0.601E-03 0.004503 0.779E-05 30399.4261 + 1422 -229.398163 0.653E-04 0.243127 0.601E-03 0.004503 0.778E-05 30407.6315 + 1426 -229.398162 0.652E-04 0.243116 0.600E-03 0.004503 0.776E-05 30410.2657 + 1428 -229.398162 0.651E-04 0.243111 0.599E-03 0.004503 0.775E-05 30412.4435 + 1429 -229.398162 0.651E-04 0.243104 0.599E-03 0.004503 0.775E-05 30415.7496 + 1430 -229.398161 0.650E-04 0.243096 0.598E-03 0.004503 0.774E-05 30417.4079 + 1431 -229.398165 0.651E-04 0.243140 0.599E-03 0.004503 0.775E-05 30418.6059 + 1432 -229.398166 0.651E-04 0.243151 0.599E-03 0.004504 0.775E-05 30422.3472 + 1433 -229.398165 0.650E-04 0.243140 0.599E-03 0.004503 0.774E-05 30433.0043 + 1439 -229.398172 0.651E-04 0.243208 0.599E-03 0.004504 0.774E-05 30434.0828 + 1440 -229.398174 0.650E-04 0.243222 0.599E-03 0.004504 0.774E-05 30435.9081 + 1441 -229.398177 0.650E-04 0.243238 0.599E-03 0.004505 0.774E-05 30438.1377 + 1442 -229.398177 0.650E-04 0.243239 0.598E-03 0.004505 0.774E-05 30441.9872 + 1444 -229.398175 0.649E-04 0.243223 0.598E-03 0.004505 0.773E-05 30444.3837 + 1445 -229.398175 0.649E-04 0.243221 0.597E-03 0.004505 0.772E-05 30456.4502 + 1450 -229.398180 0.648E-04 0.243266 0.596E-03 0.004505 0.771E-05 30458.8710 + 1452 -229.398178 0.647E-04 0.243238 0.596E-03 0.004505 0.771E-05 30460.2330 + 1454 -229.398175 0.647E-04 0.243224 0.595E-03 0.004505 0.770E-05 30462.1755 + 1455 -229.398176 0.646E-04 0.243231 0.595E-03 0.004505 0.770E-05 30465.0466 + 1456 -229.398176 0.646E-04 0.243231 0.595E-03 0.004505 0.769E-05 30466.2848 + 1457 -229.398175 0.645E-04 0.243231 0.594E-03 0.004505 0.769E-05 30469.2383 + 1458 -229.398179 0.646E-04 0.243262 0.595E-03 0.004505 0.770E-05 30479.3114 + 1462 -229.398187 0.647E-04 0.243329 0.595E-03 0.004506 0.770E-05 30480.3634 + 1463 -229.398186 0.646E-04 0.243322 0.595E-03 0.004506 0.770E-05 30483.1086 + 1464 -229.398185 0.646E-04 0.243315 0.594E-03 0.004506 0.769E-05 30485.2970 + 1465 -229.398187 0.646E-04 0.243328 0.594E-03 0.004506 0.769E-05 30487.0028 + 1466 -229.398186 0.645E-04 0.243321 0.594E-03 0.004506 0.768E-05 30489.8044 + 1467 -229.398187 0.645E-04 0.243325 0.593E-03 0.004506 0.768E-05 30491.0207 + 1468 -229.398189 0.644E-04 0.243340 0.593E-03 0.004506 0.768E-05 30494.6111 + 1469 -229.398187 0.644E-04 0.243321 0.593E-03 0.004506 0.767E-05 30507.0207 + 1475 -229.398183 0.643E-04 0.243277 0.592E-03 0.004506 0.766E-05 30508.7681 + 1476 -229.398182 0.643E-04 0.243274 0.591E-03 0.004506 0.766E-05 30517.7587 + 1480 -229.398183 0.641E-04 0.243279 0.590E-03 0.004506 0.764E-05 30518.8367 + 1481 -229.398183 0.641E-04 0.243278 0.590E-03 0.004506 0.763E-05 30521.0778 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.505745940488112E-003 + ------- + +.. >>>>> [ RES MEM : 19.482292 GB ] [ VIRT MEM : 34.048714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93928.683175 s ] [ CPU TIME: 5945739.427136 s ] <<<<< .. + +* Number of generators 5242863 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.405895 GB ] [ VIRT MEM : 33.972050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93928.810290 s ] [ CPU TIME: 5945739.553249 s ] <<<<< .. + +* Number of selectors 5242863 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9575633958397535 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.36600966 +# PT2 -0.03217228 0.00006404 +# rPT2 -0.03202797 0.00006376 +# +# E+PT2 -229.39818194 0.00006404 +# E+rPT2 -229.39803763 0.00006376 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 2.502816737015559E-003 + E = -229.366009660244 + Variance = 0.243271269022712 +/- 5.892901227553271E-004 + PT norm = 6.712485337405298E-002 +/- 5.683523849841964E-005 + PT2 = -3.217227824357663E-002 +/- 6.404241997909751E-005 + rPT2 = -3.202796835517820E-002 +/- 6.375515544626034E-005 + E+PT2 = -229.398181938488 +/- 6.404241997909751E-005 + E+rPT2 = -229.398037628599 +/- 6.375515544626034E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.157439147684 + Vee = 238.423596665436 + Vecp = 0.000000000000000E+000 + T = 229.259603058797 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0381 -229.40993549 + -0.0445 -229.41121998 + -0.0523 -229.41011185 + -0.0604 -229.41015795 + -0.0703 -229.40954082 + -0.0811 -229.40956187 + -0.0946 -229.40926055 + =========== =================== + +* Number of unique alpha determinants 547941 +* Number of unique beta determinants 548080 +* Saved determinants 10485760 + +.. >>>>> [ RES MEM : 18.117306 GB ] [ VIRT MEM : 32.501652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104067.967032 s ] [ CPU TIME: 5957796.242793 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) 17.56447932496667 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3660096602 0.002503 0.110E-02 + 1 -229.3731759414 0.002118 0.804E-04 + 2 -229.3733232825 0.002131 0.655E-05 + 3 -229.3733439060 0.002144 0.119E-05 + 4 -229.3733486078 0.002143 0.291E-06 + 5 -229.3733497037 0.002140 0.640E-07 + 6 -229.3733499486 0.002139 0.134E-07 + 7 -229.3733500039 0.002140 0.306E-08 + 8 -229.3733500162 0.002140 0.695E-09 + 9 -229.3733500189 0.002140 0.168E-09 + 10 -229.3733500196 0.002140 0.406E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 29.619484 GB ] [ VIRT MEM : 45.807823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170710.280838 s ] [ CPU TIME: 6029960.620258 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.682026 GB ] [ VIRT MEM : 32.993355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170711.508513 s ] [ CPU TIME: 6029965.043911 s ] <<<<< .. + +* Energy of state 1 -229.3733500195634 +* S^2 of state 1 0.2140009191924598E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 17.810871 GB ] [ VIRT MEM : 32.128567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170778.318866 s ] [ CPU TIME: 6030465.356168 s ] <<<<< .. + +* Number of generators 10485728 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.191231 GB ] [ VIRT MEM : 32.781639 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170783.838196 s ] [ CPU TIME: 6030627.147742 s ] <<<<< .. + +* Number of selectors 10485728 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3733500195634 + +.. >>>>> [ RES MEM : 19.771999 GB ] [ VIRT MEM : 34.362701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170789.537118 s ] [ CPU TIME: 6031081.041729 s ] <<<<< .. + +* Number of generators 10485728 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 19.810886 GB ] [ VIRT MEM : 34.401276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170789.688197 s ] [ CPU TIME: 6031081.192654 s ] <<<<< .. + +* Number of selectors 10485728 +* pt2_n_tasks_max 638 +* Number of tasks 10910578 +* Number of fragmented tasks 8456 +* Number of threads for PT2 128 +* Memory (Gb) 33.22952949464321 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.401984 0.709E-03 0.222743 0.101E-01 0.003880 0.416E-04 834.2029 + 4 -229.401292 0.904E-03 0.217770 0.881E-02 0.003799 0.939E-04 966.7394 + 5 -229.401066 0.725E-03 0.215622 0.704E-02 0.003770 0.776E-04 1084.5870 + 6 -229.400833 0.631E-03 0.214581 0.578E-02 0.003734 0.727E-04 1211.2492 + 7 -229.400377 0.713E-03 0.211095 0.607E-02 0.003673 0.881E-04 1298.4872 + 8 -229.399829 0.837E-03 0.206154 0.732E-02 0.003606 0.102E-03 1415.1156 + 9 -229.400360 0.916E-03 0.211940 0.874E-02 0.003659 0.105E-03 1515.3097 + 10 -229.400732 0.899E-03 0.214298 0.813E-02 0.003714 0.109E-03 1539.9015 + 11 -229.400816 0.818E-03 0.214159 0.738E-02 0.003735 0.100E-03 1551.7424 + 12 -229.400606 0.774E-03 0.211561 0.721E-02 0.003721 0.921E-04 1595.4053 + 13 -229.400277 0.784E-03 0.208411 0.737E-02 0.003684 0.920E-04 1623.5851 + 14 -229.400653 0.819E-03 0.212092 0.775E-02 0.003724 0.947E-04 1674.1790 + 15 -229.400627 0.766E-03 0.212340 0.725E-02 0.003715 0.887E-04 1723.8473 + 16 -229.400508 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0.907E-03 0.003644 0.114E-04 5417.8595 + 772 -229.400163 0.973E-04 0.208778 0.914E-03 0.003645 0.114E-04 5425.6307 + 783 -229.400183 0.968E-04 0.209014 0.910E-03 0.003647 0.113E-04 5440.3888 + 789 -229.400187 0.964E-04 0.209046 0.907E-03 0.003647 0.113E-04 5447.5874 + 794 -229.400189 0.959E-04 0.209083 0.902E-03 0.003647 0.112E-04 5451.8515 + 796 -229.400191 0.957E-04 0.209092 0.900E-03 0.003648 0.112E-04 5454.1580 + 803 -229.400212 0.946E-04 0.209270 0.891E-03 0.003650 0.111E-04 5466.2734 + 804 -229.400211 0.945E-04 0.209262 0.890E-03 0.003650 0.110E-04 5469.3609 + 808 -229.400213 0.943E-04 0.209304 0.888E-03 0.003650 0.110E-04 5473.4672 + 809 -229.400214 0.941E-04 0.209310 0.887E-03 0.003650 0.110E-04 5476.5935 + 822 -229.400230 0.931E-04 0.209488 0.878E-03 0.003652 0.109E-04 5491.9600 + 828 -229.400250 0.930E-04 0.209658 0.876E-03 0.003654 0.109E-04 5498.6427 + 832 -229.400250 0.930E-04 0.209655 0.875E-03 0.003654 0.109E-04 5507.1102 + 840 -229.400244 0.923E-04 0.209623 0.869E-03 0.003653 0.108E-04 5517.5466 + 843 -229.400249 0.922E-04 0.209667 0.867E-03 0.003654 0.108E-04 5520.8498 + 847 -229.400253 0.919E-04 0.209728 0.865E-03 0.003654 0.107E-04 5524.9829 + 849 -229.400256 0.917E-04 0.209739 0.863E-03 0.003654 0.107E-04 5528.6358 + 862 -229.400267 0.916E-04 0.209844 0.862E-03 0.003656 0.107E-04 5543.8743 + 868 -229.400277 0.913E-04 0.209936 0.859E-03 0.003657 0.107E-04 5550.3948 + 872 -229.400279 0.914E-04 0.209943 0.860E-03 0.003657 0.107E-04 5555.5585 + 873 -229.400282 0.913E-04 0.209970 0.859E-03 0.003657 0.107E-04 5558.8922 + 882 -229.400265 0.910E-04 0.209828 0.855E-03 0.003655 0.106E-04 5568.3785 + 883 -229.400257 0.905E-04 0.209752 0.850E-03 0.003654 0.106E-04 5572.7446 + 886 -229.400257 0.903E-04 0.209766 0.849E-03 0.003654 0.106E-04 5575.0557 + 888 -229.400258 0.902E-04 0.209779 0.848E-03 0.003654 0.106E-04 5579.5510 + 898 -229.400270 0.896E-04 0.209907 0.842E-03 0.003655 0.105E-04 5595.8761 + 902 -229.400272 0.893E-04 0.209929 0.840E-03 0.003656 0.104E-04 5601.3815 + 906 -229.400265 0.893E-04 0.209870 0.840E-03 0.003655 0.104E-04 5607.6476 + 910 -229.400267 0.893E-04 0.209876 0.839E-03 0.003655 0.104E-04 5609.3402 + 918 -229.400274 0.888E-04 0.209917 0.834E-03 0.003656 0.104E-04 5622.3902 + 921 -229.400275 0.887E-04 0.209932 0.833E-03 0.003656 0.104E-04 5625.2343 + 923 -229.400269 0.886E-04 0.209875 0.832E-03 0.003655 0.104E-04 5626.2755 + 926 -229.400258 0.886E-04 0.209774 0.832E-03 0.003654 0.104E-04 5631.7165 + 938 -229.400264 0.879E-04 0.209839 0.825E-03 0.003655 0.103E-04 5647.2159 + 942 -229.400266 0.876E-04 0.209858 0.822E-03 0.003655 0.103E-04 5651.6074 + 943 -229.400264 0.875E-04 0.209837 0.822E-03 0.003655 0.102E-04 5654.7445 + 946 -229.400257 0.874E-04 0.209778 0.821E-03 0.003654 0.102E-04 5662.9863 + 958 -229.400258 0.865E-04 0.209762 0.812E-03 0.003654 0.101E-04 5672.6960 + 959 -229.400257 0.865E-04 0.209755 0.812E-03 0.003654 0.101E-04 5677.7373 + 964 -229.400259 0.861E-04 0.209780 0.808E-03 0.003654 0.101E-04 5682.4520 + 974 -229.400237 0.855E-04 0.209521 0.804E-03 0.003652 0.999E-05 5685.2180 + 975 -229.400238 0.854E-04 0.209528 0.803E-03 0.003653 0.998E-05 5698.9136 + 979 -229.400246 0.855E-04 0.209588 0.802E-03 0.003654 0.100E-04 5703.0184 + 982 -229.400246 0.853E-04 0.209599 0.800E-03 0.003653 0.998E-05 5706.7110 + 985 -229.400251 0.851E-04 0.209621 0.798E-03 0.003654 0.997E-05 5710.6034 + 998 -229.400261 0.842E-04 0.209703 0.789E-03 0.003656 0.987E-05 5725.5259 + 1003 -229.400253 0.841E-04 0.209644 0.789E-03 0.003655 0.986E-05 5728.7405 + 1009 -229.400246 0.838E-04 0.209597 0.786E-03 0.003653 0.982E-05 5734.8125 + 1023 -229.400240 0.832E-04 0.209517 0.780E-03 0.003653 0.974E-05 5751.5663 + 1027 -229.400243 0.830E-04 0.209563 0.778E-03 0.003653 0.972E-05 5754.1072 + 1029 -229.400241 0.829E-04 0.209551 0.777E-03 0.003653 0.971E-05 5760.4806 + 1033 -229.400245 0.827E-04 0.209599 0.776E-03 0.003653 0.969E-05 5765.1950 + 1047 -229.400253 0.825E-04 0.209665 0.773E-03 0.003654 0.967E-05 5781.4193 + 1055 -229.400246 0.823E-04 0.209610 0.771E-03 0.003653 0.964E-05 5785.7398 + 1072 -229.400241 0.812E-04 0.209553 0.761E-03 0.003653 0.952E-05 5803.4383 + 1074 -229.400246 0.814E-04 0.209597 0.762E-03 0.003653 0.955E-05 5805.5263 + 1078 -229.400270 0.809E-04 0.209788 0.759E-03 0.003657 0.945E-05 5811.9229 + 1082 -229.400269 0.807E-04 0.209769 0.757E-03 0.003657 0.943E-05 5817.5902 + 1094 -229.400283 0.810E-04 0.209920 0.759E-03 0.003658 0.946E-05 5827.1980 + 1095 -229.400284 0.809E-04 0.209922 0.758E-03 0.003658 0.945E-05 5829.7329 + 1097 -229.400290 0.809E-04 0.209985 0.758E-03 0.003659 0.945E-05 5833.1664 + 1102 -229.400293 0.805E-04 0.210024 0.755E-03 0.003659 0.941E-05 5836.2371 + 1118 -229.400287 0.801E-04 0.209959 0.751E-03 0.003658 0.936E-05 5837.5200 + 1119 -229.400285 0.801E-04 0.209943 0.750E-03 0.003658 0.936E-05 5854.3000 + 1121 -229.400286 0.799E-04 0.209946 0.749E-03 0.003658 0.934E-05 5857.3055 + 1127 -229.400289 0.798E-04 0.209978 0.747E-03 0.003659 0.932E-05 5864.1966 + 1132 -229.400290 0.795E-04 0.209970 0.745E-03 0.003659 0.930E-05 5870.2538 + 1143 -229.400290 0.791E-04 0.209980 0.741E-03 0.003659 0.924E-05 5877.8700 + 1145 -229.400290 0.790E-04 0.209978 0.740E-03 0.003659 0.923E-05 5884.6232 + 1148 -229.400286 0.788E-04 0.209939 0.738E-03 0.003658 0.921E-05 5885.6549 + 1151 -229.400293 0.790E-04 0.209997 0.740E-03 0.003659 0.923E-05 5887.5052 + 1167 -229.400290 0.784E-04 0.209942 0.734E-03 0.003659 0.917E-05 5890.0698 + 1169 -229.400290 0.784E-04 0.209930 0.733E-03 0.003659 0.917E-05 5909.7519 + 1178 -229.400296 0.781E-04 0.209976 0.730E-03 0.003660 0.914E-05 5916.9122 + 1186 -229.400298 0.780E-04 0.209996 0.730E-03 0.003660 0.913E-05 5920.6974 + 1193 -229.400297 0.776E-04 0.209991 0.726E-03 0.003660 0.906E-05 5928.8597 + 1199 -229.400288 0.776E-04 0.209920 0.726E-03 0.003659 0.906E-05 5938.0098 + 1203 -229.400292 0.774E-04 0.209951 0.724E-03 0.003659 0.903E-05 5939.8160 + 1223 -229.400302 0.765E-04 0.210045 0.716E-03 0.003661 0.894E-05 5941.9560 + 1224 -229.400304 0.765E-04 0.210060 0.716E-03 0.003661 0.894E-05 5963.7657 + 1235 -229.400312 0.761E-04 0.210133 0.712E-03 0.003662 0.889E-05 5968.7570 + 1238 -229.400310 0.760E-04 0.210113 0.711E-03 0.003662 0.887E-05 5975.2993 + 1246 -229.400303 0.757E-04 0.210061 0.709E-03 0.003661 0.884E-05 5979.4748 + 1254 -229.400303 0.754E-04 0.210064 0.706E-03 0.003661 0.880E-05 5998.5968 + 1277 -229.400278 0.748E-04 0.209838 0.700E-03 0.003658 0.873E-05 5999.9783 + 1280 -229.400272 0.747E-04 0.209784 0.699E-03 0.003657 0.872E-05 6012.1794 + 1283 -229.400274 0.746E-04 0.209800 0.698E-03 0.003657 0.871E-05 6015.4454 + 1289 -229.400272 0.743E-04 0.209789 0.696E-03 0.003657 0.868E-05 6019.6741 + 1297 -229.400271 0.741E-04 0.209791 0.694E-03 0.003657 0.865E-05 6025.8154 + 1301 -229.400263 0.740E-04 0.209734 0.693E-03 0.003656 0.864E-05 6029.5564 + 1312 -229.400264 0.735E-04 0.209747 0.688E-03 0.003656 0.858E-05 6039.2781 + 1315 -229.400289 0.729E-04 0.209954 0.684E-03 0.003659 0.850E-05 6042.0632 + 1335 -229.400292 0.721E-04 0.209958 0.676E-03 0.003659 0.841E-05 6046.4289 + 1370 -229.400293 0.708E-04 0.209946 0.664E-03 0.003660 0.827E-05 6066.2030 + 1378 -229.400298 0.705E-04 0.209999 0.661E-03 0.003660 0.823E-05 6069.1926 + 1386 -229.400295 0.702E-04 0.209966 0.659E-03 0.003660 0.819E-05 6073.0073 + 1403 -229.400309 0.699E-04 0.210084 0.656E-03 0.003661 0.816E-05 6074.8051 + 1413 -229.400308 0.697E-04 0.210097 0.654E-03 0.003661 0.813E-05 6081.9549 + 1436 -229.400317 0.693E-04 0.210177 0.650E-03 0.003662 0.809E-05 6085.1330 + 1437 -229.400319 0.693E-04 0.210195 0.650E-03 0.003663 0.809E-05 6089.3336 + 1443 -229.400318 0.693E-04 0.210177 0.649E-03 0.003662 0.810E-05 6090.8640 + 1456 -229.400316 0.689E-04 0.210163 0.646E-03 0.003662 0.805E-05 6103.0893 + 1499 -229.400304 0.672E-04 0.210008 0.630E-03 0.003662 0.784E-05 6112.1214 + 1504 -229.400310 0.671E-04 0.210061 0.630E-03 0.003662 0.783E-05 6115.0995 + 1514 -229.400312 0.670E-04 0.210071 0.628E-03 0.003662 0.781E-05 6124.0302 + 1524 -229.400315 0.667E-04 0.210121 0.625E-03 0.003663 0.777E-05 6131.6624 + 1546 -229.400298 0.663E-04 0.209925 0.621E-03 0.003661 0.775E-05 6133.3448 + 1568 -229.400303 0.658E-04 0.209946 0.616E-03 0.003662 0.769E-05 6140.4634 + 1606 -229.400306 0.648E-04 0.209945 0.606E-03 0.003663 0.758E-05 6155.5166 + 1630 -229.400303 0.642E-04 0.209929 0.601E-03 0.003662 0.751E-05 6168.8769 + 1664 -229.400307 0.638E-04 0.209951 0.598E-03 0.003663 0.745E-05 6174.5311 + 1672 -229.400304 0.636E-04 0.209936 0.595E-03 0.003663 0.742E-05 6175.7772 + 1685 -229.400307 0.633E-04 0.209971 0.593E-03 0.003663 0.738E-05 6185.7918 + 1706 -229.400316 0.629E-04 0.210061 0.589E-03 0.003664 0.734E-05 6187.9579 + 1747 -229.400315 0.621E-04 0.210021 0.582E-03 0.003664 0.725E-05 6191.7439 + 1749 -229.400316 0.621E-04 0.210028 0.582E-03 0.003664 0.725E-05 6204.8437 + 1767 -229.400313 0.619E-04 0.209995 0.579E-03 0.003664 0.722E-05 6212.4701 + 1769 -229.400311 0.619E-04 0.209978 0.580E-03 0.003664 0.722E-05 6214.8663 + 1786 -229.400304 0.616E-04 0.209906 0.576E-03 0.003663 0.719E-05 6218.0176 + 1804 -229.400312 0.612E-04 0.209975 0.573E-03 0.003664 0.716E-05 6222.6838 + 1807 -229.400315 0.612E-04 0.210001 0.572E-03 0.003664 0.715E-05 6224.1445 + 1826 -229.400318 0.610E-04 0.210029 0.570E-03 0.003665 0.713E-05 6230.8895 + 1827 -229.400319 0.609E-04 0.210037 0.570E-03 0.003665 0.712E-05 6234.0914 + 1836 -229.400315 0.607E-04 0.209995 0.568E-03 0.003664 0.710E-05 6235.2477 + 1844 -229.400315 0.607E-04 0.209984 0.567E-03 0.003664 0.710E-05 6240.7593 + 1888 -229.400311 0.577E-04 0.209961 0.542E-03 0.003664 0.672E-05 6262.0268 + 1916 -229.400318 0.572E-04 0.210013 0.538E-03 0.003665 0.666E-05 6270.2228 + 1925 -229.400319 0.571E-04 0.210015 0.536E-03 0.003665 0.664E-05 6271.3895 + 1939 -229.400322 0.567E-04 0.210022 0.533E-03 0.003666 0.661E-05 6279.1430 + 1963 -229.400324 0.564E-04 0.210030 0.530E-03 0.003666 0.657E-05 6283.5280 + 1975 -229.400320 0.561E-04 0.209986 0.527E-03 0.003665 0.654E-05 6291.0016 + 1992 -229.400317 0.557E-04 0.209969 0.524E-03 0.003665 0.650E-05 6292.4144 + 2041 -229.400313 0.550E-04 0.209909 0.515E-03 0.003665 0.642E-05 6293.7791 + 2046 -229.400312 0.549E-04 0.209903 0.515E-03 0.003665 0.642E-05 6302.8813 + 2053 -229.400312 0.548E-04 0.209898 0.514E-03 0.003665 0.641E-05 6315.0443 + 2077 -229.400304 0.545E-04 0.209824 0.511E-03 0.003664 0.637E-05 6318.6442 + 2081 -229.400299 0.545E-04 0.209781 0.510E-03 0.003663 0.637E-05 6321.3309 + 2104 -229.400315 0.531E-04 0.209919 0.500E-03 0.003665 0.618E-05 6328.0751 + 2105 -229.400316 0.531E-04 0.209939 0.501E-03 0.003665 0.618E-05 6347.3963 + 2143 -229.400306 0.527E-04 0.209818 0.496E-03 0.003665 0.613E-05 6350.8958 + 2224 -229.400312 0.516E-04 0.209859 0.485E-03 0.003665 0.601E-05 6353.7085 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.666008865092445E-003 + ------- + +.. >>>>> [ RES MEM : 14.732597 GB ] [ VIRT MEM : 34.379852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177185.970167 s ] [ CPU TIME: 6839119.977253 s ] <<<<< .. + +* Number of generators 10485728 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.658127 GB ] [ VIRT MEM : 34.304653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177186.218016 s ] [ CPU TIME: 6839120.224335 s ] <<<<< .. + +* Number of selectors 10485728 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9645012188705937 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.37335002 +# PT2 -0.02696777 0.00005132 +# rPT2 -0.02686927 0.00005113 +# +# E+PT2 -229.40031779 0.00005132 +# E+rPT2 -229.40021929 0.00005113 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 2.140009191924598E-003 + E = -229.373350019563 + Variance = 0.209910426091860 +/- 4.828763045890804E-004 + PT norm = 6.054757522058538E-002 +/- 4.932229474011171E-005 + PT2 = -2.696776861197275E-002 +/- 5.131692581560468E-005 + rPT2 = -2.686926564591630E-002 +/- 5.112948467153124E-005 + E+PT2 = -229.400317788175 +/- 5.131692581560468E-005 + E+rPT2 = -229.400219285209 +/- 5.112948467153124E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.151571487084 + Vee = 238.398564200253 + Vecp = 0.000000000000000E+000 + T = 229.271427504060 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0320 -229.41158251 + -0.0381 -229.41076823 + -0.0445 -229.41120711 + -0.0523 -229.41049131 + -0.0604 -229.41042449 + -0.0703 -229.40990906 + -0.0811 -229.40985003 + =========== =================== + +* Number of unique alpha determinants 935763 +* Number of unique beta determinants 935982 +* Saved determinants 20971520 + +.. >>>>> [ RES MEM : 12.574184 GB ] [ VIRT MEM : 23.439018 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177570.665467 s ] [ CPU TIME: 6843236.600747 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.28805133327842 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3733500196 0.002140 0.927E-03 + 1 -229.3795838232 0.001776 0.735E-04 + 2 -229.3797185739 0.001794 0.692E-05 + 3 -229.3797380585 0.001808 0.114E-05 + 4 -229.3797427132 0.001808 0.299E-06 + 5 -229.3797438942 0.001806 0.696E-07 + 6 -229.3797441698 0.001805 0.159E-07 + 7 -229.3797442338 0.001806 0.381E-08 + 8 -229.3797442486 0.001806 0.965E-09 + 9 -229.3797442521 0.001806 0.230E-09 + 10 -229.3797442530 0.001806 0.599E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.459160 GB ] [ VIRT MEM : 49.080151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180572.798771 s ] [ CPU TIME: 6856598.876113 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.427967 GB ] [ VIRT MEM : 23.296440 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180575.087165 s ] [ CPU TIME: 6856601.159222 s ] <<<<< .. + +* Energy of state 1 -229.3797442529774 +* S^2 of state 1 0.1806024535523166E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.414631 GB ] [ VIRT MEM : 23.282276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180704.866187 s ] [ CPU TIME: 6857542.299610 s ] <<<<< .. + +* Number of generators 20971447 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.519173 GB ] [ VIRT MEM : 23.496834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180716.969718 s ] [ CPU TIME: 6857798.632586 s ] <<<<< .. + +* Number of selectors 20971447 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3797442529774 + +.. >>>>> [ RES MEM : 15.937721 GB ] [ VIRT MEM : 26.899513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180728.368845 s ] [ CPU TIME: 6858573.240942 s ] <<<<< .. + +* Number of generators 20971447 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.937721 GB ] [ VIRT MEM : 26.899513 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 180728.810337 s ] [ CPU TIME: 6858573.682254 s ] <<<<< .. + +* Number of selectors 20971447 +* pt2_n_tasks_max 638 +* Number of tasks 21413941 +* Number of fragmented tasks 9089 +* Number of threads for PT2 128 +* Memory (Gb) 34.37288745377213 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.401380 0.262E-02 0.172411 0.215E-01 0.002861 0.330E-03 1657.6887 + 4 -229.401808 0.182E-02 0.180306 0.168E-01 0.002872 0.223E-03 1929.0855 + 5 -229.401605 0.139E-02 0.179337 0.127E-01 0.002837 0.172E-03 2163.8761 + 6 -229.401399 0.114E-02 0.176260 0.107E-01 0.002828 0.139E-03 2407.4940 + 7 -229.401350 0.955E-03 0.175298 0.903E-02 0.002829 0.116E-03 2569.0084 + 8 -229.401914 0.101E-02 0.181103 0.985E-02 0.002883 0.115E-03 2790.0800 + 9 -229.402048 0.899E-03 0.181515 0.868E-02 0.002908 0.104E-03 2987.3247 + 10 -229.402130 0.805E-03 0.181433 0.774E-02 0.002926 0.943E-04 3006.4594 + 11 -229.402342 0.758E-03 0.181815 0.700E-02 0.002971 0.964E-04 3033.3451 + 12 -229.402339 0.691E-03 0.181086 0.642E-02 0.002981 0.885E-04 3134.2084 + 13 -229.402536 0.664E-03 0.182939 0.617E-02 0.003000 0.835E-04 3176.9502 + 14 -229.402727 0.644E-03 0.184059 0.582E-02 0.003031 0.834E-04 3300.4846 + 15 -229.403038 0.678E-03 0.186539 0.595E-02 0.003071 0.881E-04 3356.2697 + 16 -229.403308 0.689E-03 0.189561 0.634E-02 0.003095 0.857E-04 3365.3204 + 17 -229.403151 0.666E-03 0.188497 0.605E-02 0.003072 0.838E-04 3399.9222 + 18 -229.403238 0.633E-03 0.189744 0.583E-02 0.003075 0.790E-04 3475.3671 + 19 -229.403032 0.634E-03 0.187946 0.581E-02 0.003050 0.788E-04 3578.0656 + 20 -229.403014 0.601E-03 0.188412 0.552E-02 0.003041 0.751E-04 3710.5511 + 21 -229.403089 0.576E-03 0.188571 0.525E-02 0.003056 0.729E-04 3729.2494 + 22 -229.403085 0.550E-03 0.188798 0.501E-02 0.003053 0.697E-04 3763.1759 + 23 -229.402957 0.541E-03 0.187370 0.500E-02 0.003041 0.675E-04 3796.3729 + 24 -229.403103 0.538E-03 0.188347 0.489E-02 0.003063 0.681E-04 3873.2507 + 25 -229.403062 0.518E-03 0.187937 0.470E-02 0.003059 0.653E-04 3901.3039 + 26 -229.402997 0.501E-03 0.187273 0.456E-02 0.003052 0.631E-04 3913.8318 + 27 -229.403000 0.482E-03 0.187885 0.443E-02 0.003047 0.609E-04 4031.4852 + 28 -229.402925 0.471E-03 0.186941 0.438E-02 0.003042 0.589E-04 4121.6632 + 29 -229.402848 0.461E-03 0.186302 0.427E-02 0.003032 0.577E-04 4191.7814 + 30 -229.402910 0.449E-03 0.187254 0.423E-02 0.003034 0.558E-04 4290.0832 + 31 -229.402814 0.445E-03 0.186282 0.421E-02 0.003024 0.549E-04 4311.6055 + 32 -229.402641 0.465E-03 0.184553 0.443E-02 0.003006 0.561E-04 4395.6759 + 33 -229.402780 0.472E-03 0.185850 0.449E-02 0.003023 0.569E-04 4413.9336 + 34 -229.402757 0.458E-03 0.185557 0.436E-02 0.003022 0.552E-04 4481.8250 + 35 -229.402630 0.463E-03 0.184353 0.440E-02 0.003008 0.555E-04 4517.5116 + 36 -229.402791 0.478E-03 0.185690 0.448E-02 0.003028 0.575E-04 4554.2896 + 37 -229.402762 0.466E-03 0.185555 0.437E-02 0.003023 0.560E-04 4587.0500 + 38 -229.402795 0.455E-03 0.185820 0.426E-02 0.003027 0.547E-04 4600.1988 + 39 -229.402718 0.450E-03 0.184978 0.424E-02 0.003020 0.538E-04 4633.1587 + 40 -229.402667 0.442E-03 0.184548 0.415E-02 0.003014 0.528E-04 4673.0673 + 41 -229.402636 0.432E-03 0.184278 0.406E-02 0.003010 0.517E-04 4729.4178 + 42 -229.402628 0.421E-03 0.184219 0.396E-02 0.003009 0.504E-04 4773.4800 + 43 -229.402675 0.414E-03 0.184650 0.389E-02 0.003014 0.496E-04 4798.8503 + 44 -229.402647 0.406E-03 0.184512 0.380E-02 0.003009 0.487E-04 4815.5941 + 45 -229.402693 0.399E-03 0.184958 0.374E-02 0.003014 0.478E-04 4844.0258 + 46 -229.402636 0.395E-03 0.184494 0.369E-02 0.003007 0.474E-04 4851.9767 + 47 -229.402741 0.400E-03 0.185250 0.369E-02 0.003021 0.486E-04 4887.2654 + 48 -229.402691 0.396E-03 0.184802 0.364E-02 0.003016 0.480E-04 4910.3739 + 49 -229.402656 0.389E-03 0.184566 0.357E-02 0.003011 0.473E-04 4941.8662 + 50 -229.402677 0.382E-03 0.184631 0.351E-02 0.003015 0.465E-04 4959.9548 + 51 -229.402634 0.377E-03 0.184211 0.346E-02 0.003011 0.458E-04 4984.9398 + 52 -229.402571 0.375E-03 0.183601 0.345E-02 0.003004 0.455E-04 5002.0259 + 53 -229.402570 0.368E-03 0.183574 0.339E-02 0.003004 0.447E-04 5021.0230 + 54 -229.402581 0.362E-03 0.183764 0.333E-02 0.003004 0.439E-04 5053.1482 + 55 -229.402574 0.355E-03 0.183728 0.327E-02 0.003003 0.431E-04 5068.9450 + 56 -229.402595 0.349E-03 0.183850 0.321E-02 0.003006 0.424E-04 5076.4079 + 58 -229.402634 0.340E-03 0.183977 0.312E-02 0.003013 0.415E-04 5109.5410 + 60 -229.402569 0.331E-03 0.183513 0.303E-02 0.003004 0.406E-04 5142.1454 + 61 -229.402566 0.326E-03 0.183497 0.298E-02 0.003003 0.399E-04 5169.9604 + 63 -229.402588 0.323E-03 0.183566 0.296E-02 0.003008 0.394E-04 5202.5178 + 65 -229.402629 0.316E-03 0.184067 0.292E-02 0.003010 0.383E-04 5228.8736 + 67 -229.402663 0.309E-03 0.184341 0.285E-02 0.003015 0.377E-04 5246.0350 + 68 -229.402648 0.305E-03 0.184302 0.280E-02 0.003012 0.372E-04 5261.5954 + 69 -229.402557 0.314E-03 0.183478 0.287E-02 0.003001 0.383E-04 5296.3748 + 71 -229.402550 0.307E-03 0.183410 0.282E-02 0.003000 0.373E-04 5324.1919 + 72 -229.402602 0.307E-03 0.183821 0.281E-02 0.003008 0.375E-04 5340.7759 + 73 -229.402649 0.307E-03 0.184237 0.281E-02 0.003013 0.373E-04 5355.6679 + 74 -229.402706 0.308E-03 0.184799 0.283E-02 0.003019 0.373E-04 5370.8315 + 75 -229.402788 0.315E-03 0.185584 0.290E-02 0.003028 0.378E-04 5391.7813 + 76 -229.402762 0.312E-03 0.185289 0.288E-02 0.003026 0.374E-04 5420.9135 + 77 -229.402748 0.308E-03 0.185244 0.284E-02 0.003023 0.370E-04 5440.5785 + 78 -229.402747 0.304E-03 0.185225 0.281E-02 0.003023 0.365E-04 5465.7848 + 80 -229.402730 0.296E-03 0.185025 0.273E-02 0.003022 0.356E-04 5504.8792 + 81 -229.402694 0.295E-03 0.184625 0.273E-02 0.003019 0.353E-04 5519.0833 + 82 -229.402705 0.291E-03 0.184718 0.270E-02 0.003020 0.349E-04 5540.4312 + 84 -229.402677 0.289E-03 0.184635 0.268E-02 0.003015 0.345E-04 5560.0879 + 85 -229.402705 0.287E-03 0.184789 0.266E-02 0.003019 0.345E-04 5583.7059 + 86 -229.402661 0.287E-03 0.184426 0.265E-02 0.003014 0.345E-04 5618.2666 + 87 -229.402634 0.285E-03 0.184242 0.263E-02 0.003010 0.343E-04 5638.6289 + 89 -229.402605 0.280E-03 0.183960 0.258E-02 0.003007 0.336E-04 5652.1313 + 90 -229.402645 0.280E-03 0.184537 0.261E-02 0.003009 0.333E-04 5664.3768 + 91 -229.402661 0.277E-03 0.184617 0.258E-02 0.003011 0.331E-04 5698.8965 + 92 -229.402672 0.274E-03 0.184636 0.256E-02 0.003014 0.328E-04 5714.7848 + 93 -229.402680 0.272E-03 0.184723 0.253E-02 0.003015 0.325E-04 5736.8381 + 95 -229.402704 0.267E-03 0.184825 0.248E-02 0.003019 0.320E-04 5746.4749 + 96 -229.402710 0.264E-03 0.184844 0.246E-02 0.003020 0.316E-04 5778.0153 + 97 -229.402705 0.261E-03 0.184833 0.243E-02 0.003019 0.313E-04 5801.6634 + 98 -229.402717 0.259E-03 0.185040 0.242E-02 0.003019 0.310E-04 5812.7996 + 100 -229.402840 0.269E-03 0.186226 0.253E-02 0.003032 0.319E-04 5834.4061 + 101 -229.402810 0.268E-03 0.185942 0.252E-02 0.003029 0.317E-04 5840.6917 + 103 -229.402760 0.271E-03 0.185706 0.255E-02 0.003021 0.320E-04 5881.3093 + 104 -229.402721 0.271E-03 0.185344 0.255E-02 0.003017 0.321E-04 5902.2702 + 105 -229.402692 0.270E-03 0.185104 0.254E-02 0.003013 0.320E-04 5932.5280 + 106 -229.402719 0.269E-03 0.185233 0.252E-02 0.003017 0.320E-04 5937.1024 + 109 -229.402716 0.263E-03 0.185181 0.248E-02 0.003018 0.313E-04 5955.0593 + 110 -229.402710 0.261E-03 0.185109 0.245E-02 0.003017 0.310E-04 5978.3656 + 111 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0.258E-03 0.185450 0.239E-02 0.003023 0.309E-04 6298.3736 + 128 -229.402752 0.256E-03 0.185337 0.237E-02 0.003023 0.307E-04 6301.8667 + 131 -229.402748 0.251E-03 0.185224 0.232E-02 0.003023 0.301E-04 6340.4445 + 134 -229.402774 0.246E-03 0.185541 0.229E-02 0.003025 0.294E-04 6362.7836 + 135 -229.402758 0.245E-03 0.185367 0.228E-02 0.003024 0.292E-04 6368.2726 + 136 -229.402769 0.243E-03 0.185394 0.226E-02 0.003026 0.291E-04 6401.6013 + 138 -229.402763 0.240E-03 0.185262 0.224E-02 0.003026 0.287E-04 6437.1175 + 141 -229.402697 0.240E-03 0.184635 0.223E-02 0.003019 0.285E-04 6463.7923 + 142 -229.402674 0.239E-03 0.184421 0.223E-02 0.003016 0.284E-04 6488.4459 + 143 -229.402680 0.237E-03 0.184487 0.221E-02 0.003017 0.282E-04 6499.4659 + 144 -229.402659 0.237E-03 0.184266 0.221E-02 0.003015 0.281E-04 6526.7739 + 145 -229.402646 0.235E-03 0.184114 0.220E-02 0.003014 0.279E-04 6533.2872 + 147 -229.402658 0.233E-03 0.184298 0.218E-02 0.003015 0.276E-04 6570.7072 + 148 -229.402637 0.232E-03 0.184094 0.218E-02 0.003012 0.275E-04 6585.0746 + 149 -229.402611 0.232E-03 0.183862 0.218E-02 0.003009 0.275E-04 6597.9841 + 151 -229.402580 0.231E-03 0.183650 0.216E-02 0.003005 0.274E-04 6630.1145 + 152 -229.402568 0.230E-03 0.183564 0.215E-02 0.003003 0.273E-04 6656.1290 + 153 -229.402590 0.229E-03 0.183743 0.214E-02 0.003006 0.272E-04 6682.0662 + 154 -229.402613 0.229E-03 0.183933 0.214E-02 0.003009 0.272E-04 6695.9788 + 155 -229.402585 0.229E-03 0.183687 0.214E-02 0.003006 0.272E-04 6724.7513 + 156 -229.402557 0.229E-03 0.183418 0.214E-02 0.003003 0.272E-04 6740.5480 + 157 -229.402585 0.230E-03 0.183634 0.214E-02 0.003006 0.272E-04 6757.2316 + 159 -229.402563 0.227E-03 0.183443 0.211E-02 0.003003 0.269E-04 6788.0678 + 160 -229.402552 0.226E-03 0.183330 0.210E-02 0.003002 0.267E-04 6808.8782 + 162 -229.402553 0.223E-03 0.183293 0.208E-02 0.003003 0.264E-04 6822.3069 + 163 -229.402538 0.222E-03 0.183195 0.207E-02 0.003001 0.264E-04 6854.9501 + 165 -229.402511 0.221E-03 0.182922 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-229.402301 0.652E-04 0.181120 0.626E-03 0.002972 0.749E-05 12136.1437 + 1548 -229.402299 0.651E-04 0.181105 0.625E-03 0.002972 0.748E-05 12139.0984 + 1556 -229.402303 0.651E-04 0.181137 0.624E-03 0.002972 0.746E-05 12143.5749 + 1562 -229.402303 0.651E-04 0.181147 0.625E-03 0.002972 0.746E-05 12147.2628 + 1578 -229.402298 0.646E-04 0.181122 0.620E-03 0.002971 0.741E-05 12160.7863 + 1596 -229.402304 0.637E-04 0.181158 0.612E-03 0.002972 0.729E-05 12169.8483 + 1630 -229.402290 0.632E-04 0.181002 0.607E-03 0.002971 0.724E-05 12200.6787 + 1652 -229.402297 0.628E-04 0.181091 0.603E-03 0.002971 0.720E-05 12209.3774 + 1681 -229.402300 0.625E-04 0.181141 0.599E-03 0.002972 0.716E-05 12227.3233 + 1685 -229.402302 0.624E-04 0.181156 0.598E-03 0.002972 0.715E-05 12234.2983 + 1691 -229.402307 0.623E-04 0.181201 0.597E-03 0.002972 0.715E-05 12236.2365 + 1696 -229.402303 0.622E-04 0.181167 0.596E-03 0.002972 0.713E-05 12241.5073 + 1715 -229.402303 0.619E-04 0.181176 0.593E-03 0.002972 0.709E-05 12255.0440 + 1728 -229.402301 0.615E-04 0.181150 0.590E-03 0.002972 0.706E-05 12264.2338 + 1758 -229.402293 0.608E-04 0.181062 0.583E-03 0.002971 0.698E-05 12280.4409 + 1772 -229.402291 0.606E-04 0.181037 0.581E-03 0.002971 0.695E-05 12286.7537 + 1786 -229.402295 0.604E-04 0.181078 0.579E-03 0.002971 0.693E-05 12298.4823 + 1814 -229.402281 0.589E-04 0.180944 0.567E-03 0.002970 0.673E-05 12315.3546 + 1825 -229.402281 0.587E-04 0.180940 0.565E-03 0.002970 0.671E-05 12328.9697 + 1844 -229.402289 0.585E-04 0.181003 0.563E-03 0.002971 0.668E-05 12335.5860 + 1855 -229.402284 0.583E-04 0.180949 0.561E-03 0.002970 0.666E-05 12350.7159 + 1868 -229.402285 0.581E-04 0.180974 0.559E-03 0.002970 0.663E-05 12355.4274 + 1892 -229.402273 0.577E-04 0.180850 0.555E-03 0.002969 0.659E-05 12378.8546 + 1901 -229.402276 0.576E-04 0.180865 0.554E-03 0.002969 0.658E-05 12388.9497 + 1946 -229.402270 0.570E-04 0.180811 0.548E-03 0.002969 0.652E-05 12414.4145 + 1967 -229.402269 0.567E-04 0.180796 0.545E-03 0.002969 0.648E-05 12418.1546 + 1977 -229.402273 0.566E-04 0.180821 0.544E-03 0.002969 0.647E-05 12424.6756 + 2001 -229.402273 0.563E-04 0.180823 0.541E-03 0.002969 0.644E-05 12438.8835 + 2009 -229.402272 0.562E-04 0.180827 0.540E-03 0.002969 0.642E-05 12443.8661 + 2047 -229.402250 0.549E-04 0.180638 0.529E-03 0.002966 0.626E-05 12476.6465 + 2061 -229.402261 0.548E-04 0.180720 0.528E-03 0.002968 0.626E-05 12486.3491 + 2091 -229.402267 0.544E-04 0.180794 0.524E-03 0.002968 0.621E-05 12505.0590 + 2105 -229.402265 0.542E-04 0.180777 0.522E-03 0.002968 0.619E-05 12507.3323 + 2116 -229.402268 0.541E-04 0.180813 0.521E-03 0.002968 0.618E-05 12524.0053 + 2137 -229.402265 0.539E-04 0.180771 0.518E-03 0.002968 0.615E-05 12537.1070 + 2191 -229.402270 0.530E-04 0.180783 0.510E-03 0.002969 0.607E-05 12541.3246 + 2196 -229.402270 0.530E-04 0.180777 0.509E-03 0.002969 0.606E-05 12566.0304 + 2202 -229.402272 0.529E-04 0.180791 0.508E-03 0.002969 0.605E-05 12572.3011 + 2213 -229.402279 0.530E-04 0.180850 0.509E-03 0.002970 0.606E-05 12577.1489 + 2242 -229.402283 0.530E-04 0.180890 0.508E-03 0.002971 0.606E-05 12594.7041 + 2243 -229.402283 0.530E-04 0.180883 0.508E-03 0.002970 0.606E-05 12608.1329 + 2272 -229.402286 0.527E-04 0.180905 0.506E-03 0.002971 0.603E-05 12623.8437 + 2291 -229.402284 0.525E-04 0.180876 0.503E-03 0.002971 0.601E-05 12626.2328 + 2292 -229.402283 0.525E-04 0.180872 0.503E-03 0.002971 0.601E-05 12631.9082 + 2339 -229.402290 0.518E-04 0.180919 0.497E-03 0.002972 0.592E-05 12660.7623 + 2349 -229.402290 0.516E-04 0.180909 0.495E-03 0.002972 0.591E-05 12662.3528 + 2357 -229.402291 0.516E-04 0.180939 0.495E-03 0.002972 0.590E-05 12665.6180 + 2384 -229.402295 0.512E-04 0.180980 0.492E-03 0.002972 0.586E-05 12685.1208 + 2390 -229.402294 0.512E-04 0.180975 0.491E-03 0.002972 0.586E-05 12696.7664 + 2430 -229.402289 0.508E-04 0.180920 0.487E-03 0.002971 0.581E-05 12711.8970 + 2435 -229.402292 0.507E-04 0.180950 0.486E-03 0.002972 0.580E-05 12716.4416 + 2444 -229.402291 0.507E-04 0.180937 0.486E-03 0.002972 0.580E-05 12722.5978 + 2491 -229.402294 0.503E-04 0.180975 0.482E-03 0.002972 0.575E-05 12754.8184 + 2499 -229.402290 0.502E-04 0.180948 0.481E-03 0.002971 0.574E-05 12764.0353 + 2528 -229.402293 0.499E-04 0.180978 0.478E-03 0.002972 0.571E-05 12778.9222 + 2543 -229.402290 0.497E-04 0.180966 0.477E-03 0.002971 0.568E-05 12792.5410 + 2575 -229.402289 0.493E-04 0.180963 0.473E-03 0.002971 0.564E-05 12802.9813 + 2582 -229.402289 0.491E-04 0.180962 0.471E-03 0.002971 0.563E-05 12808.3647 + 2593 -229.402293 0.492E-04 0.181005 0.471E-03 0.002971 0.563E-05 12819.5396 + 2643 -229.402287 0.486E-04 0.180956 0.466E-03 0.002970 0.557E-05 12842.7364 + 2647 -229.402286 0.486E-04 0.180954 0.466E-03 0.002970 0.557E-05 12847.5022 + 2662 -229.402292 0.475E-04 0.180999 0.457E-03 0.002971 0.542E-05 12854.6318 + 2685 -229.402293 0.473E-04 0.181003 0.455E-03 0.002971 0.540E-05 12880.5129 + 2699 -229.402289 0.472E-04 0.180981 0.454E-03 0.002971 0.539E-05 12886.0789 + 2729 -229.402287 0.469E-04 0.180970 0.451E-03 0.002970 0.535E-05 12891.2751 + 2738 -229.402286 0.468E-04 0.180954 0.450E-03 0.002970 0.534E-05 12905.1097 + 2757 -229.402281 0.466E-04 0.180911 0.448E-03 0.002970 0.532E-05 12912.0852 + 2795 -229.402279 0.463E-04 0.180890 0.445E-03 0.002970 0.528E-05 12937.6174 + 2816 -229.402278 0.460E-04 0.180887 0.443E-03 0.002970 0.525E-05 12950.1392 + 2842 -229.402278 0.458E-04 0.180891 0.440E-03 0.002969 0.524E-05 12958.8444 + 2849 -229.402276 0.458E-04 0.180879 0.440E-03 0.002969 0.523E-05 12964.4704 + 2860 -229.402276 0.457E-04 0.180883 0.439E-03 0.002969 0.522E-05 12978.5825 + 2869 -229.402275 0.456E-04 0.180874 0.438E-03 0.002969 0.521E-05 12988.3927 + 2900 -229.402272 0.453E-04 0.180838 0.435E-03 0.002969 0.518E-05 13006.7800 + 2955 -229.402273 0.448E-04 0.180870 0.430E-03 0.002969 0.512E-05 13029.0088 + 2956 -229.402272 0.448E-04 0.180858 0.430E-03 0.002968 0.512E-05 13069.6245 + 3026 -229.402263 0.443E-04 0.180789 0.426E-03 0.002967 0.507E-05 13071.5656 + 3086 -229.402249 0.425E-04 0.180669 0.410E-03 0.002965 0.485E-05 13072.7870 + 3088 -229.402249 0.425E-04 0.180667 0.410E-03 0.002966 0.485E-05 13075.7168 + 3098 -229.402248 0.424E-04 0.180660 0.409E-03 0.002965 0.484E-05 13076.7700 + 3109 -229.402245 0.424E-04 0.180627 0.408E-03 0.002965 0.483E-05 13077.9483 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.964946091494410E-003 + ------- + +.. >>>>> [ RES MEM : 19.366650 GB ] [ VIRT MEM : 40.811272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 193885.729257 s ] [ CPU TIME: 8522075.240411 s ] <<<<< .. + +* Number of generators 20971447 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.366669 GB ] [ VIRT MEM : 40.811272 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 193886.200118 s ] [ CPU TIME: 8522075.710455 s ] <<<<< .. + +* Number of selectors 20971447 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9704383198526810 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.37974425 +# PT2 -0.02249984 0.00004232 +# rPT2 -0.02243332 0.00004219 +# +# E+PT2 -229.40224409 0.00004232 +# E+rPT2 -229.40217758 0.00004219 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 1.806024535523166E-003 + E = -229.379744252977 + Variance = 0.180617243161207 +/- 4.077036319330854E-004 + PT norm = 5.445131854688562E-002 +/- 4.429696097712297E-005 + PT2 = -2.249983807944551E-002 +/- 4.231861001052802E-005 + rPT2 = -2.243332448170426E-002 +/- 4.219350853231868E-005 + E+PT2 = -229.402244091057 +/- 4.231861001052802E-005 + E+rPT2 = -229.402177577459 +/- 4.219350853231868E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.145321804543 + Vee = 238.375702106333 + Vecp = 0.000000000000000E+000 + T = 229.281645682025 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0269 -229.41208100 + -0.0320 -229.41183621 + -0.0381 -229.41125522 + -0.0445 -229.41139270 + -0.0523 -229.41084182 + -0.0604 -229.41071405 + -0.0703 -229.41026150 + =========== =================== + +* Number of unique alpha determinants 1609176 +* Number of unique beta determinants 1609751 +* Saved determinants 41943040 + +.. >>>>> [ RES MEM : 21.807121 GB ] [ VIRT MEM : 33.064667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195085.143768 s ] [ CPU TIME: 8531801.675114 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 67.19962036609650 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3797442529 0.001806 0.769E-03 + 1 -229.3850760612 0.001469 0.474E-04 + 2 -229.3851892602 0.001484 0.438E-05 + 3 -229.3852050786 0.001495 0.102E-05 + 4 -229.3852094297 0.001496 0.282E-06 + 5 -229.3852105783 0.001494 0.722E-07 + 6 -229.3852108591 0.001494 0.166E-07 + 7 -229.3852109305 0.001494 0.409E-08 + 8 -229.3852109473 0.001494 0.969E-09 + 9 -229.3852109512 0.001494 0.254E-09 + 10 -229.3852109522 0.001494 0.647E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 65.576206 GB ] [ VIRT MEM : 84.363308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204545.286684 s ] [ CPU TIME: 8559692.442334 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.513741 GB ] [ VIRT MEM : 32.798347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204549.570674 s ] [ CPU TIME: 8559696.704586 s ] <<<<< .. + +* Energy of state 1 -229.3852109522344 +* S^2 of state 1 0.1494315980112639E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 21.507080 GB ] [ VIRT MEM : 32.798347 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204854.748646 s ] [ CPU TIME: 8561775.324334 s ] <<<<< .. + +* Number of generators 41942882 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.434223 GB ] [ VIRT MEM : 33.707893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204880.004476 s ] [ CPU TIME: 8562125.171769 s ] <<<<< .. + +* Number of selectors 41942882 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3852109522344 + +.. >>>>> [ RES MEM : 28.777626 GB ] [ VIRT MEM : 40.005260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204905.989468 s ] [ CPU TIME: 8563955.653478 s ] <<<<< .. + +* Number of generators 41942882 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.777626 GB ] [ VIRT MEM : 40.005260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204906.928603 s ] [ CPU TIME: 8563956.592243 s ] <<<<< .. + +* Number of selectors 41942882 +* pt2_n_tasks_max 638 +* Number of tasks 42407355 +* Number of fragmented tasks 9826 +* Number of threads for PT2 128 +* Memory (Gb) 36.65960326842963 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -229.404603 0.376E-02 0.163419 0.356E-01 0.002445 0.408E-03 3336.4852 + 4 -229.404895 0.254E-02 0.166422 0.241E-01 0.002472 0.276E-03 3881.9174 + 5 -229.404558 0.196E-02 0.163968 0.184E-01 0.002421 0.215E-03 4394.1280 + 6 -229.404757 0.159E-02 0.164457 0.148E-01 0.002458 0.178E-03 4907.4695 + 7 -229.404562 0.135E-02 0.162971 0.125E-01 0.002435 0.151E-03 5263.2837 + 8 -229.404673 0.116E-02 0.163422 0.108E-01 0.002456 0.132E-03 5706.3360 + 9 -229.404307 0.109E-02 0.159842 0.102E-01 0.002416 0.123E-03 6050.0627 + 10 -229.404196 0.979E-03 0.158071 0.924E-02 0.002416 0.110E-03 6162.2436 + 11 -229.404238 0.884E-03 0.158037 0.834E-02 0.002428 0.994E-04 6224.1644 + 12 -229.403759 0.944E-03 0.153507 0.892E-02 0.002374 0.106E-03 6457.1047 + 13 -229.404147 0.954E-03 0.157782 0.930E-02 0.002411 0.104E-03 6499.2404 + 14 -229.404099 0.883E-03 0.157278 0.861E-02 0.002406 0.967E-04 6727.1117 + 15 -229.404142 0.822E-03 0.157747 0.801E-02 0.002409 0.900E-04 6858.5471 + 16 -229.404166 0.768E-03 0.158097 0.749E-02 0.002409 0.841E-04 6865.1796 + 17 -229.404042 0.732E-03 0.156892 0.713E-02 0.002396 0.801E-04 6927.1866 + 18 -229.404113 0.693E-03 0.157465 0.674E-02 0.002405 0.761E-04 7074.1675 + 19 -229.404160 0.657E-03 0.158460 0.645E-02 0.002405 0.719E-04 7324.2998 + 20 -229.403987 0.646E-03 0.156779 0.635E-02 0.002386 0.709E-04 7594.7513 + 21 -229.404057 0.618E-03 0.157878 0.614E-02 0.002389 0.674E-04 7633.8607 + 22 -229.403840 0.629E-03 0.155875 0.619E-02 0.002363 0.692E-04 7693.4864 + 23 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0.002369 0.422E-05 27724.2950 + 4052 -229.403769 0.378E-04 0.153768 0.370E-03 0.002369 0.421E-05 27746.0241 + 4113 -229.403780 0.368E-04 0.153907 0.362E-03 0.002370 0.410E-05 27747.0451 + 4114 -229.403780 0.368E-04 0.153910 0.362E-03 0.002370 0.410E-05 27830.3961 + 4189 -229.403780 0.364E-04 0.153928 0.358E-03 0.002370 0.405E-05 27832.0760 + 4204 -229.403783 0.363E-04 0.153949 0.357E-03 0.002371 0.404E-05 27835.7525 + 4205 -229.403783 0.363E-04 0.153941 0.357E-03 0.002370 0.404E-05 27837.0935 + 4206 -229.403783 0.363E-04 0.153941 0.357E-03 0.002370 0.404E-05 27838.4948 + 4211 -229.403786 0.363E-04 0.153973 0.357E-03 0.002371 0.404E-05 27839.8901 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.370846637234152E-003 + ------- + +.. >>>>> [ RES MEM : 36.202370 GB ] [ VIRT MEM : 53.341545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232912.357632 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942882 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 36.202381 GB ] [ VIRT MEM : 53.341545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 232913.282551 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942882 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9756306525336106 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.38521095 +# PT2 -0.01857511 0.00003624 +# rPT2 -0.01853117 0.00003616 +# +# E+PT2 -229.40378606 0.00003624 +# E+rPT2 -229.40374212 0.00003616 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 1.494315980112639E-003 + E = -229.385210952234 + Variance = 0.153972359654545 +/- 3.567893781577801E-004 + PT norm = 4.869134047481288E-002 +/- 4.141396740659157E-005 + PT2 = -1.857510647673496E-002 +/- 3.624435122266583E-005 + rPT2 = -1.853117191012783E-002 +/- 3.615862466896241E-005 + E+PT2 = -229.403786058711 +/- 3.624435122266583E-005 + E+rPT2 = -229.403742124145 +/- 3.615862466896241E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.136873665258 + Vee = 238.353619197603 + Vecp = 0.000000000000000E+000 + T = 229.289813752213 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0224 -229.41117210 + -0.0269 -229.41160929 + -0.0320 -229.41164818 + -0.0381 -229.41132970 + -0.0445 -229.41140640 + -0.0523 -229.41099875 + -0.0604 -229.41087056 + =========== =================== + +* Number of unique alpha determinants 2784680 +* Number of unique beta determinants 2783683 +* Saved determinants 83886080 + +.. >>>>> [ RES MEM : 40.637070 GB ] [ VIRT MEM : 52.451645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 237130.316830 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 132.1167451776564 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3852109521 0.001494 0.624E-03 + 1 -229.3896618348 0.001193 0.437E-04 + 2 -229.3897614305 0.001208 0.499E-05 + 3 -229.3897760636 0.001219 0.877E-06 + 4 -229.3897802311 0.001219 0.287E-06 + 5 -229.3897815456 0.001217 0.829E-07 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 109.428867 GB ] [ VIRT MEM : 155.036686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255736.326126 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 40.033989 GB ] [ VIRT MEM : 51.867718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 255741.872309 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -229.3897815456460 +* S^2 of state 1 0.1217403438344049E-02 +* Saved determinants 83886080 +Program exited with code 255. +Wall time: 71:12:03 + diff --git a/output/furan_opt.fci2.out b/output/furan_opt.fci2.out new file mode 100644 index 0000000..f74fcdb --- /dev/null +++ b/output/furan_opt.fci2.out @@ -0,0 +1,1084 @@ +Master : irene4499 +Slaves : irene4926,irene4932,irene4930,irene4941,irene4942,irene4945,irene4931,irene4500,irene4944 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 furan_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 24/06/2021 22:35:04 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : furan_opt + + +Task server running : tcp://10.131.2.178:41379 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.042938 s ] <<<<< .. + +* mo_num 90 + MO map initialized: 8386560 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018562 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089429 s ] [ CPU TIME: 0.262780 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018860 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093332 s ] [ CPU TIME: 0.755424 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018860 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.161819 s ] [ CPU TIME: 9.453096 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018860 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216863 s ] [ CPU TIME: 16.444030 s ] <<<<< .. + + AO map initialized : 10399080 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019077 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.220990 s ] [ CPU TIME: 16.964734 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019077 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.221731 s ] [ CPU TIME: 17.059035 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019138 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.225367 s ] [ CPU TIME: 17.504257 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019138 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.226075 s ] [ CPU TIME: 17.594031 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019192 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.309447 s ] [ CPU TIME: 28.117720 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.313742 s ] [ CPU TIME: 28.622802 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.315098 s ] [ CPU TIME: 28.793101 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.318747 s ] [ CPU TIME: 29.251184 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021896 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.396292 s ] [ CPU TIME: 34.699295 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022102 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.398806 s ] [ CPU TIME: 35.021379 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022194 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.410691 s ] [ CPU TIME: 36.531680 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022198 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.414086 s ] [ CPU TIME: 36.960854 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022221 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.417206 s ] [ CPU TIME: 37.359511 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.092041 -0.317778 +C 6.000000 0.000000 -1.092041 -0.317778 +C 6.000000 0.000000 0.716234 0.986050 +C 6.000000 0.000000 -0.716234 0.986050 +O 8.000000 0.000000 0.000000 -1.132150 +H 1.000000 0.000000 2.044409 -0.813693 +H 1.000000 0.000000 -2.044409 -0.813693 +H 1.000000 0.000000 1.371462 1.837134 +H 1.000000 0.000000 -1.371462 1.837134 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0737 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 64.6799888610840 MB + Number of AO integrals : 5467665 + cpu time : 238.723691000000 s + wall time : 2.11591291427612 s ( x 112.823022814089 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.112026 GB ] [ VIRT MEM : 8.937859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.372113 s ] [ CPU TIME: 260.189465 s ] <<<<< .. + + Read mo_coef + Buffers : 25.31765 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.626488 GB ] [ VIRT MEM : 10.717815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.466226 s ] [ CPU TIME: 269.680911 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.626488 GB ] [ VIRT MEM : 10.717815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.466941 s ] [ CPU TIME: 269.776028 s ] <<<<< .. + + 38.94737 % in 2.41700410842896 s 159.969722747803 MB + Molecular integrals provided: + Size of MO map 159.969722747803 MB + Number of MO integrals: 8386557 + cpu time : 290.854878000000 s + wall time : 3.07310509681702 s ( x 94.6452753279588 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.614262 GB ] [ VIRT MEM : 9.476868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.409428 s ] [ CPU TIME: 546.502079 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.614262 GB ] [ VIRT MEM : 9.476868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.410702 s ] [ CPU TIME: 546.664533 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.614464 GB ] [ VIRT MEM : 9.476868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.543504 s ] [ CPU TIME: 563.531183 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.614464 GB ] [ VIRT MEM : 9.476868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.544273 s ] [ CPU TIME: 563.629344 s ] <<<<< .. + +* Dimension of the psi arrays 83886080 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 5.621609 GB ] [ VIRT MEM : 14.477852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 359.151188 s ] [ CPU TIME: 4162.812335 s ] <<<<< .. + + Read psi_coef 83886080 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 6.871868 GB ] [ VIRT MEM : 15.728836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452.170790 s ] [ CPU TIME: 5158.458906 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 6.871868 GB ] [ VIRT MEM : 15.728836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452.171464 s ] [ CPU TIME: 5158.459199 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.871868 GB ] [ VIRT MEM : 15.728836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 452.172119 s ] [ CPU TIME: 5158.459463 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 2784680 +* Number of unique beta determinants 2783683 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.101852 GB ] [ VIRT MEM : 35.240181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 552.509697 s ] [ CPU TIME: 9766.935187 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.101852 GB ] [ VIRT MEM : 35.240181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 552.518218 s ] [ CPU TIME: 9768.021817 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 20.101875 GB ] [ VIRT MEM : 35.240181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 552.520102 s ] [ CPU TIME: 9768.260031 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.112247 GB ] [ VIRT MEM : 35.295666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 552.686034 s ] [ CPU TIME: 9789.245088 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.112247 GB ] [ VIRT MEM : 35.295666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 552.736249 s ] [ CPU TIME: 9795.625926 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 20.114281 GB ] [ VIRT MEM : 35.295666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 552.820347 s ] [ CPU TIME: 9806.366362 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 19.563545 GB ] [ VIRT MEM : 29.798836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4025.642665 s ] [ CPU TIME: 14748.591186 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.563545 GB ] [ VIRT MEM : 29.798836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4025.642842 s ] [ CPU TIME: 14748.591330 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082297632074 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 19.563545 GB ] [ VIRT MEM : 29.798836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4025.659013 s ] [ CPU TIME: 14748.591723 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 24.251282 GB ] [ VIRT MEM : 34.488796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4029.517899 s ] [ CPU TIME: 14777.394485 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.251747 GB ] [ VIRT MEM : 34.488930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4029.898135 s ] [ CPU TIME: 14817.565991 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 26.701309 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4046.723064 s ] [ CPU TIME: 14971.248731 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.701309 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4046.752781 s ] [ CPU TIME: 14971.249202 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4046.773835 s ] [ CPU TIME: 14971.249563 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4046.814826 s ] [ CPU TIME: 14971.249919 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4046.831832 s ] [ CPU TIME: 14971.250247 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4046.844826 s ] [ CPU TIME: 14971.250616 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4046.866594 s ] [ CPU TIME: 14971.251090 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 26.701313 GB ] [ VIRT MEM : 36.914253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4046.877258 s ] [ CPU TIME: 14971.251445 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 26.727543 GB ] [ VIRT MEM : 36.941624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4046.906896 s ] [ CPU TIME: 14974.836007 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 26.727543 GB ] [ VIRT MEM : 36.941624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4046.911918 s ] [ CPU TIME: 14975.478003 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 26.727543 GB ] [ VIRT MEM : 36.941624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4046.919080 s ] [ CPU TIME: 14976.385044 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 29.227600 GB ] [ VIRT MEM : 39.442116 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4047.722994 s ] [ CPU TIME: 14998.061270 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 29.849957 GB ] [ VIRT MEM : 40.067608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4048.602033 s ] [ CPU TIME: 15110.448260 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 29.849957 GB ] [ VIRT MEM : 40.067608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4048.652153 s ] [ CPU TIME: 15116.815495 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 29.849957 GB ] [ VIRT MEM : 40.067608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4048.716051 s ] [ CPU TIME: 15124.929881 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.849957 GB ] [ VIRT MEM : 40.067608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4048.716338 s ] [ CPU TIME: 15124.968688 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 132.1167451776564 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3897815452 0.001217 0.830E-07 + 1 -229.3897818179 0.001218 0.304E-07 + 2 -229.3897819451 0.001218 0.125E-07 + 3 -229.3897819933 0.001218 0.327E-08 + 4 -229.3897820062 0.001218 0.879E-09 + 5 -229.3897820096 0.001219 0.133E-09 + 6 -229.3897820101 0.001219 0.316E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 102.417313 GB ] [ VIRT MEM : 143.808270 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28364.587082 s ] [ CPU TIME: 47303.637386 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.292336 GB ] [ VIRT MEM : 40.680809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28369.206054 s ] [ CPU TIME: 47308.253173 s ] <<<<< .. + +* Energy of state 1 -229.3897820101290 +* S^2 of state 1 0.1218588936348935E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 26.159801 GB ] [ VIRT MEM : 37.554825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28980.671427 s ] [ CPU TIME: 51280.193185 s ] <<<<< .. + +* Number of generators 83885693 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 29.556583 GB ] [ VIRT MEM : 40.898563 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28984.301663 s ] [ CPU TIME: 51283.276469 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 30.186253 GB ] [ VIRT MEM : 41.524055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28985.197309 s ] [ CPU TIME: 51396.863636 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 30.186268 GB ] [ VIRT MEM : 41.524055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28985.214333 s ] [ CPU TIME: 51397.901502 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.193897 GB ] [ VIRT MEM : 41.517357 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29036.177469 s ] [ CPU TIME: 51951.522930 s ] <<<<< .. + +* Number of selectors 83885693 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 41.454121 GB ] [ VIRT MEM : 52.768848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29042.196360 s ] [ CPU TIME: 51983.627758 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3897820101290 + +.. >>>>> [ RES MEM : 49.275982 GB ] [ VIRT MEM : 60.586082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29115.539667 s ] [ CPU TIME: 59219.179069 s ] <<<<< .. + +* Number of generators 83885693 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 49.275982 GB ] [ VIRT MEM : 60.586082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29117.312690 s ] [ CPU TIME: 59220.951859 s ] <<<<< .. + +* Number of selectors 83885693 +* pt2_n_tasks_max 638 +* Number of tasks 84371903 +* Number of fragmented tasks 10604 +* Number of threads for PT2 128 +* Memory (Gb) 41.23303286027163 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* 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 : 72.968685 GB ] [ VIRT MEM : 104.897278 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29354.654964 s ] [ CPU TIME: 64908.826538 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 96.917755 GB ] [ VIRT MEM : 140.989944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29364.640896 s ] [ CPU TIME: 66074.682560 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 96.934875 GB ] [ VIRT MEM : 140.989944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29364.643446 s ] [ CPU TIME: 66075.012866 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 97.006378 GB ] [ VIRT MEM : 140.989944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29364.654264 s ] [ CPU TIME: 66076.395674 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 97.023247 GB ] [ VIRT MEM : 140.989944 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29364.656808 s ] [ CPU TIME: 66076.723870 s ] <<<<< .. + + 3 -229.407366 0.214E-02 0.161191 0.217E-01 0.002042 0.221E-03 7126.7046 + 4 -229.406357 0.181E-02 0.149177 0.196E-01 0.001960 0.173E-03 8341.9104 + 5 -229.405088 0.193E-02 0.135218 0.210E-01 0.001845 0.180E-03 9471.4864 + 6 -229.404477 0.168E-02 0.128802 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-229.405056 0.647E-04 0.130979 0.641E-03 0.001887 0.715E-05 56076.7565 + 1450 -229.405055 0.646E-04 0.130977 0.640E-03 0.001887 0.714E-05 56111.8816 + 1453 -229.405054 0.645E-04 0.130960 0.639E-03 0.001887 0.712E-05 56144.0856 + 1457 -229.405053 0.644E-04 0.130945 0.637E-03 0.001887 0.711E-05 56203.5847 + 1461 -229.405053 0.643E-04 0.130952 0.636E-03 0.001887 0.710E-05 56221.7579 + 1471 -229.405052 0.641E-04 0.130938 0.634E-03 0.001887 0.709E-05 56269.9108 + 1473 -229.405056 0.641E-04 0.130972 0.634E-03 0.001887 0.709E-05 56285.7375 diff --git a/output/furan_opt.fci4.out b/output/furan_opt.fci4.out new file mode 100644 index 0000000..98280b1 --- /dev/null +++ b/output/furan_opt.fci4.out @@ -0,0 +1,1237 @@ +Master : irene4683 +Slaves : irene4687,irene4684,irene4685,irene4698,irene4699,irene4691,irene4696,irene4700,irene4710,irene4709,irene4689,irene4707,irene4702,irene4940,irene4706,irene4697,irene4708,irene4711,irene4690 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 furan_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 30/06/2021 10:12:32 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : furan_opt + + +Task server running : tcp://10.131.4.182:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000278 s ] [ CPU TIME: 0.040374 s ] <<<<< .. + +* mo_num 90 + MO map initialized: 8386560 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018566 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059870 s ] [ CPU TIME: 1.870638 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.064836 s ] [ CPU TIME: 2.497490 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077340 s ] [ CPU TIME: 4.086902 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091712 s ] [ CPU TIME: 5.910332 s ] <<<<< .. + + AO map initialized : 10399080 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019051 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096851 s ] [ CPU TIME: 6.563428 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019051 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097670 s ] [ CPU TIME: 6.666686 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019112 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101456 s ] [ CPU TIME: 7.131841 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019112 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.102333 s ] [ CPU TIME: 7.243507 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019169 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107128 s ] [ CPU TIME: 7.813707 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.157115 s ] [ CPU TIME: 14.108172 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.158412 s ] [ CPU TIME: 14.273680 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019386 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.162150 s ] [ CPU TIME: 14.742572 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021873 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.285914 s ] [ CPU TIME: 25.010453 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022091 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.289864 s ] [ CPU TIME: 25.516162 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022163 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.409694 s ] [ CPU TIME: 40.733351 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022171 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.413033 s ] [ CPU TIME: 41.159700 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022194 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.416836 s ] [ CPU TIME: 41.643324 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.092041 -0.317778 +C 6.000000 0.000000 -1.092041 -0.317778 +C 6.000000 0.000000 0.716234 0.986050 +C 6.000000 0.000000 -0.716234 0.986050 +O 8.000000 0.000000 0.000000 -1.132150 +H 1.000000 0.000000 2.044409 -0.813693 +H 1.000000 0.000000 -2.044409 -0.813693 +H 1.000000 0.000000 1.371462 1.837134 +H 1.000000 0.000000 -1.371462 1.837134 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0737 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 64.6799888610840 MB + Number of AO integrals : 5467665 + cpu time : 244.424866000000 s + wall time : 2.21676707267761 s ( x 110.261862426873 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.111485 GB ] [ VIRT MEM : 8.935913 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.311597 s ] [ CPU TIME: 250.767770 s ] <<<<< .. + + Read mo_coef + Buffers : 25.31765 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.627758 GB ] [ VIRT MEM : 10.715870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.641039 s ] [ CPU TIME: 284.395585 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.627758 GB ] [ VIRT MEM : 10.715870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.642067 s ] [ CPU TIME: 284.495376 s ] <<<<< .. + + 31.57895 % in 2.91521096229553 s 151.883480072021 MB + Molecular integrals provided: + Size of MO map 151.883480072021 MB + Number of MO integrals: 8386560 + cpu time : 330.512767000000 s + wall time : 3.57867503166199 s ( x 92.3561832454245 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.542728 GB ] [ VIRT MEM : 9.386932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.897356 s ] [ CPU TIME: 582.178215 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.542728 GB ] [ VIRT MEM : 9.386932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.907520 s ] [ CPU TIME: 583.469707 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.542728 GB ] [ VIRT MEM : 9.386932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.955622 s ] [ CPU TIME: 589.579556 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.542728 GB ] [ VIRT MEM : 9.386932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.962687 s ] [ CPU TIME: 590.473440 s ] <<<<< .. + +* Dimension of the psi arrays 83886080 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 5.552067 GB ] [ VIRT MEM : 14.387917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 370.411430 s ] [ CPU TIME: 3958.868486 s ] <<<<< .. + + Read psi_coef 83886080 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 6.802208 GB ] [ VIRT MEM : 15.638901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 462.640361 s ] [ CPU TIME: 4987.595763 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 6.802208 GB ] [ VIRT MEM : 15.638901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 462.641265 s ] [ CPU TIME: 4987.596068 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.802208 GB ] [ VIRT MEM : 15.638901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 462.642176 s ] [ CPU TIME: 4987.596315 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 2784680 +* Number of unique beta determinants 2783683 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.026871 GB ] [ VIRT MEM : 35.144760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 563.013091 s ] [ CPU TIME: 9567.920646 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.026871 GB ] [ VIRT MEM : 35.144760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 563.013874 s ] [ CPU TIME: 9568.024329 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 20.026894 GB ] [ VIRT MEM : 35.144760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 563.015754 s ] [ CPU TIME: 9568.262127 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.036613 GB ] [ VIRT MEM : 35.200245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 563.269592 s ] [ CPU TIME: 9600.430521 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.036613 GB ] [ VIRT MEM : 35.200245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 563.281548 s ] [ CPU TIME: 9601.950725 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 20.038853 GB ] [ VIRT MEM : 35.200245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 563.343143 s ] [ CPU TIME: 9609.834102 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 19.491508 GB ] [ VIRT MEM : 29.705578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2293.654243 s ] [ CPU TIME: 12245.032403 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.491508 GB ] [ VIRT MEM : 29.705578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2293.654405 s ] [ CPU TIME: 12245.032533 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082297632074 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 19.491508 GB ] [ VIRT MEM : 29.705578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2293.659857 s ] [ CPU TIME: 12245.032838 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 24.179115 GB ] [ VIRT MEM : 34.395538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2297.415193 s ] [ CPU TIME: 12273.836024 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.179264 GB ] [ VIRT MEM : 34.395538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2297.736774 s ] [ CPU TIME: 12308.921698 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2314.263274 s ] [ CPU TIME: 12466.452109 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2314.274467 s ] [ CPU TIME: 12466.452500 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2314.277483 s ] [ CPU TIME: 12466.452753 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2314.286352 s ] [ CPU TIME: 12466.452988 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2314.287208 s ] [ CPU TIME: 12466.453231 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2314.293601 s ] [ CPU TIME: 12466.453531 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2314.294272 s ] [ CPU TIME: 12466.453788 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 26.627708 GB ] [ VIRT MEM : 36.820793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2314.294995 s ] [ CPU TIME: 12466.454017 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 26.668785 GB ] [ VIRT MEM : 36.855984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2314.308447 s ] [ CPU TIME: 12467.770666 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 26.668785 GB ] [ VIRT MEM : 36.855984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2314.315715 s ] [ CPU TIME: 12468.693462 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 26.668785 GB ] [ VIRT MEM : 36.855984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2314.316466 s ] [ CPU TIME: 12468.793750 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 29.168884 GB ] [ VIRT MEM : 39.356476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2315.079050 s ] [ CPU TIME: 12493.115629 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 29.794769 GB ] [ VIRT MEM : 39.981968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2315.902238 s ] [ CPU TIME: 12598.419911 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 29.794769 GB ] [ VIRT MEM : 39.981968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2315.903032 s ] [ CPU TIME: 12598.524288 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 29.794769 GB ] [ VIRT MEM : 39.981968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2315.904380 s ] [ CPU TIME: 12598.696100 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.794769 GB ] [ VIRT MEM : 39.981968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2315.904635 s ] [ CPU TIME: 12598.730214 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 132.1167451776564 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3897820101 0.001219 0.316E-10 + 1 -229.3897820102 0.001219 0.131E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 83.586887 GB ] [ VIRT MEM : 142.615215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5794.375595 s ] [ CPU TIME: 19566.510621 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.211910 GB ] [ VIRT MEM : 39.487755 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5796.961461 s ] [ CPU TIME: 19569.095039 s ] <<<<< .. + +* Energy of state 1 -229.3897820102165 +* S^2 of state 1 0.1218596294757969E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 26.078465 GB ] [ VIRT MEM : 36.361771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6389.515689 s ] [ CPU TIME: 23700.500922 s ] <<<<< .. + +* Number of generators 83885694 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 29.475548 GB ] [ VIRT MEM : 39.705509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6392.299404 s ] [ CPU TIME: 23717.238345 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 30.105843 GB ] [ VIRT MEM : 40.331001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6393.133574 s ] [ CPU TIME: 23823.938590 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 30.105843 GB ] [ VIRT MEM : 40.331001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6393.157510 s ] [ CPU TIME: 23826.848927 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.113129 GB ] [ VIRT MEM : 40.329433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6443.048379 s ] [ CPU TIME: 24367.725055 s ] <<<<< .. + +* Number of selectors 83885694 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 41.372475 GB ] [ VIRT MEM : 51.580925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6448.875171 s ] [ CPU TIME: 24399.642173 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -229.3897820102165 + +.. >>>>> [ RES MEM : 49.193611 GB ] [ VIRT MEM : 59.398159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6514.244078 s ] [ CPU TIME: 31027.063143 s ] <<<<< .. + +* Number of generators 83885694 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 49.193611 GB ] [ VIRT MEM : 59.398159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6515.989878 s ] [ CPU TIME: 31028.808752 s ] <<<<< .. + +* Number of selectors 83885694 +* pt2_n_tasks_max 638 +* Number of tasks 87442758 +* Number of fragmented tasks 110646 +* Number of threads for PT2 128 +* Memory (Gb) 41.23303289480508 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* 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 : 72.737049 GB ] [ VIRT MEM : 103.771854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6764.172709 s ] [ CPU TIME: 35928.582445 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 141.855022 GB ] [ VIRT MEM : 180.874577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6936.003671 s ] [ CPU TIME: 51825.935402 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 141.860058 GB ] [ VIRT MEM : 180.874577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6936.010904 s ] [ CPU TIME: 51826.855855 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 141.839054 GB ] [ VIRT MEM : 180.873383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6936.075836 s ] [ CPU TIME: 51834.333692 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 141.841270 GB ] [ VIRT MEM : 180.873383 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6936.080281 s ] [ CPU TIME: 51834.906518 s ] <<<<< .. + + 3 -229.404618 0.313E-02 0.129786 0.301E-01 0.001808 0.356E-03 5775.6734 + 4 -229.404585 0.210E-02 0.128808 0.202E-01 0.001809 0.239E-03 6616.9747 + 5 -229.404261 0.163E-02 0.124640 0.159E-01 0.001783 0.182E-03 7474.6621 + 6 -229.404369 0.131E-02 0.124195 0.128E-01 0.001814 0.151E-03 8355.2190 + 7 -229.404835 0.120E-02 0.128956 0.118E-01 0.001865 0.137E-03 8958.5003 + 8 -229.405571 0.129E-02 0.136550 0.129E-01 0.001940 0.141E-03 9715.4516 + 9 -229.405491 0.113E-02 0.136199 0.113E-01 0.001927 0.125E-03 10435.1494 + 11 -229.405965 0.104E-02 0.140937 0.101E-01 0.001977 0.117E-03 10537.9789 + 12 -229.405894 0.953E-03 0.140370 0.926E-02 0.001965 0.107E-03 10891.1044 + 13 -229.405799 0.880E-03 0.139271 0.857E-02 0.001958 0.985E-04 10981.1941 + 14 -229.405581 0.843E-03 0.136814 0.830E-02 0.001938 0.932E-04 11329.9183 + 15 -229.405425 0.799E-03 0.135516 0.783E-02 0.001919 0.887E-04 11500.1787 + 16 -229.405141 0.801E-03 0.132632 0.788E-02 0.001889 0.883E-04 11565.1246 + 17 -229.405301 0.769E-03 0.134216 0.758E-02 0.001908 0.848E-04 11627.9657 + 18 -229.405277 0.725E-03 0.133781 0.715E-02 0.001908 0.799E-04 11861.2840 + 19 -229.405360 0.690E-03 0.134631 0.681E-02 0.001916 0.759E-04 12176.1186 + 20 -229.405382 0.654E-03 0.134781 0.646E-02 0.001919 0.721E-04 12624.6531 + 21 -229.405385 0.622E-03 0.134848 0.614E-02 0.001919 0.685E-04 12682.2515 + 22 -229.405438 0.595E-03 0.135227 0.586E-02 0.001925 0.656E-04 12815.8090 + 23 -229.405499 0.572E-03 0.135883 0.564E-02 0.001931 0.629E-04 12907.9144 + 24 -229.405651 0.568E-03 0.137316 0.559E-02 0.001947 0.624E-04 13115.5543 + 25 -229.405686 0.546E-03 0.137761 0.537E-02 0.001949 0.598E-04 13191.6158 + 26 -229.405535 0.546E-03 0.136331 0.536E-02 0.001932 0.601E-04 13290.7209 + 27 -229.405506 0.526E-03 0.136015 0.517E-02 0.001929 0.578E-04 13611.1766 + 28 -229.405629 0.522E-03 0.137124 0.510E-02 0.001943 0.575E-04 13894.4762 + 29 -229.405578 0.506E-03 0.136836 0.493E-02 0.001935 0.560E-04 14151.0619 + 30 -229.405604 0.489E-03 0.137133 0.477E-02 0.001938 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0.829E-04 0.130967 0.825E-03 0.001891 0.905E-05 37503.1362 + 931 -229.405086 0.829E-04 0.131095 0.825E-03 0.001892 0.905E-05 37561.3863 + 936 -229.405088 0.825E-04 0.131111 0.821E-03 0.001892 0.901E-05 37642.2114 + 937 -229.405089 0.824E-04 0.131116 0.821E-03 0.001892 0.900E-05 37660.9100 + 939 -229.405092 0.823E-04 0.131136 0.819E-03 0.001893 0.899E-05 37693.1994 + 941 -229.405096 0.822E-04 0.131164 0.818E-03 0.001893 0.898E-05 37712.8095 + 943 -229.405099 0.820E-04 0.131188 0.816E-03 0.001894 0.896E-05 37749.0915 + 946 -229.405096 0.818E-04 0.131157 0.814E-03 0.001893 0.893E-05 37787.1202 + 947 -229.405094 0.817E-04 0.131138 0.813E-03 0.001893 0.893E-05 37789.3580 + 949 -229.405092 0.816E-04 0.131125 0.811E-03 0.001893 0.891E-05 37841.7584 + 950 -229.405092 0.815E-04 0.131130 0.811E-03 0.001893 0.890E-05 37856.4479 + 955 -229.405081 0.814E-04 0.131026 0.809E-03 0.001892 0.889E-05 37915.9005 + 959 -229.405077 0.813E-04 0.130999 0.808E-03 0.001891 0.888E-05 37994.1320 + 961 -229.405077 0.811E-04 0.131002 0.807E-03 0.001891 0.886E-05 38005.4915 + 962 -229.405075 0.811E-04 0.130982 0.806E-03 0.001891 0.886E-05 38010.9330 + 964 -229.405071 0.810E-04 0.130942 0.805E-03 0.001890 0.885E-05 38037.9510 + 965 -229.405072 0.809E-04 0.130948 0.804E-03 0.001891 0.884E-05 38046.3070 + 966 -229.405071 0.808E-04 0.130929 0.804E-03 0.001891 0.883E-05 38063.1934 + 967 -229.405069 0.807E-04 0.130920 0.803E-03 0.001890 0.882E-05 38113.0452 + 971 -229.405069 0.806E-04 0.130912 0.801E-03 0.001890 0.881E-05 38142.9682 + 974 -229.405061 0.805E-04 0.130828 0.801E-03 0.001890 0.880E-05 38176.2582 + 975 -229.405062 0.804E-04 0.130841 0.800E-03 0.001890 0.879E-05 38199.3160 + 976 -229.405065 0.804E-04 0.130866 0.799E-03 0.001890 0.879E-05 38230.3806 + 981 -229.405056 0.801E-04 0.130785 0.796E-03 0.001889 0.876E-05 38264.5350 + 985 -229.405055 0.799E-04 0.130770 0.794E-03 0.001889 0.874E-05 38326.3304 + 986 -229.405058 0.799E-04 0.130810 0.794E-03 0.001889 0.873E-05 38346.1671 + 987 -229.405060 0.798E-04 0.130823 0.794E-03 0.001889 0.872E-05 38372.4769 + 989 -229.405066 0.798E-04 0.130886 0.794E-03 0.001890 0.872E-05 38398.9860 + 991 -229.405071 0.798E-04 0.130932 0.794E-03 0.001891 0.872E-05 38415.4180 + 996 -229.405071 0.795E-04 0.130931 0.791E-03 0.001891 0.869E-05 38470.4368 + 998 -229.405065 0.795E-04 0.130881 0.791E-03 0.001890 0.869E-05 38498.1265 + 1001 -229.405070 0.795E-04 0.130953 0.791E-03 0.001890 0.869E-05 38519.7992 + 1003 -229.405069 0.794E-04 0.130936 0.789E-03 0.001890 0.868E-05 38550.4602 + 1005 -229.405068 0.792E-04 0.130925 0.788E-03 0.001890 0.866E-05 38594.8293 + 1010 -229.405064 0.789E-04 0.130871 0.785E-03 0.001890 0.863E-05 38613.8501 + 1015 -229.405069 0.788E-04 0.130907 0.784E-03 0.001890 0.862E-05 38674.1932 + 1017 -229.405070 0.787E-04 0.130935 0.783E-03 0.001890 0.860E-05 38695.8870 + 1018 -229.405068 0.787E-04 0.130910 0.783E-03 0.001890 0.860E-05 38714.5442 + 1019 -229.405067 0.786E-04 0.130910 0.782E-03 0.001890 0.859E-05 38723.0542 + 1021 -229.405063 0.786E-04 0.130868 0.782E-03 0.001890 0.860E-05 38754.2144 + 1022 -229.405066 0.786E-04 0.130892 0.781E-03 0.001890 0.859E-05 38764.0025 + 1027 -229.405069 0.783E-04 0.130905 0.778E-03 0.001890 0.856E-05 38825.3144 + 1029 -229.405069 0.782E-04 0.130893 0.777E-03 0.001891 0.854E-05 38853.3287 + 1031 -229.405071 0.786E-04 0.130924 0.782E-03 0.001891 0.857E-05 38865.0446 + 1033 -229.405065 0.785E-04 0.130872 0.781E-03 0.001890 0.857E-05 38896.4787 + 1037 -229.405075 0.784E-04 0.130944 0.780E-03 0.001891 0.857E-05 38961.0592 + 1044 -229.405085 0.780E-04 0.131034 0.776E-03 0.001892 0.853E-05 39027.8222 + 1045 -229.405085 0.780E-04 0.131038 0.775E-03 0.001892 0.852E-05 39053.1382 + 1047 -229.405089 0.779E-04 0.131099 0.775E-03 0.001893 0.851E-05 39079.2541 + 1049 -229.405089 0.778E-04 0.131103 0.773E-03 0.001893 0.850E-05 39094.3089 + 1050 -229.405089 0.777E-04 0.131108 0.772E-03 0.001893 0.849E-05 39112.4068 + 1051 -229.405090 0.776E-04 0.131114 0.772E-03 0.001893 0.848E-05 39114.0179 + 1056 -229.405086 0.774E-04 0.131065 0.769E-03 0.001892 0.846E-05 39173.8557 + 1057 -229.405085 0.773E-04 0.131054 0.769E-03 0.001892 0.846E-05 39198.3743 + 1058 -229.405084 0.773E-04 0.131039 0.768E-03 0.001892 0.845E-05 39211.4360 + 1062 -229.405085 0.770E-04 0.131053 0.766E-03 0.001892 0.842E-05 39249.6069 + 1067 -229.405083 0.768E-04 0.131027 0.764E-03 0.001892 0.839E-05 39329.0025 + 1072 -229.405082 0.764E-04 0.131019 0.761E-03 0.001892 0.835E-05 39383.2553 + 1073 -229.405083 0.764E-04 0.131026 0.760E-03 0.001892 0.835E-05 39566.9408 + 1098 -229.405100 0.758E-04 0.131169 0.753E-03 0.001894 0.829E-05 39572.8145 + 1099 -229.405096 0.758E-04 0.131135 0.753E-03 0.001894 0.829E-05 39574.5776 + 1100 -229.405100 0.759E-04 0.131162 0.753E-03 0.001894 0.830E-05 39575.8625 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.894238503402521E-003 + ------- + +.. >>>>> [ RES MEM : 48.562027 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46493.903652 s ] [ CPU TIME: 5027355.409464 s ] <<<<< .. + +* Number of generators 83885694 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 48.562038 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46495.761676 s ] [ CPU TIME: 5027357.267335 s ] <<<<< .. + +* Number of selectors 83885694 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9799298509540261 + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -229.38978201 +# PT2 -0.01531756 0.00007585 +# rPT2 -0.01528860 0.00007571 +# +# E+PT2 -229.40509957 0.00007585 +# E+rPT2 -229.40507061 0.00007571 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 1.218596294757969E-003 + E = -229.389782010217 + Variance = 0.131162428918029 +/- 7.531529307968847E-004 + PT norm = 4.352285035935171E-002 +/- 9.531811476284977E-005 + PT2 = -1.531755750089045E-002 +/- 7.585001981178374E-005 + rPT2 = -1.528859725131400E-002 +/- 7.570661342966307E-005 + E+PT2 = -229.405099567717 +/- 7.585001981178374E-005 + E+rPT2 = -229.405070607468 +/- 7.570661342966307E-005 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 51.702019 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46531.175039 s ] [ CPU TIME: 5031095.559808 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 161.108229763207 + Ven = -858.127741113970 + Vee = 238.333367264732 + Vecp = 0.000000000000000E+000 + T = 229.296362075814 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.702103 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46923.112094 s ] [ CPU TIME: 5081050.668920 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.702129 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46923.436942 s ] [ CPU TIME: 5081086.276900 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.702129 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46923.700061 s ] [ CPU TIME: 5081111.293724 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 51.702133 GB ] [ VIRT MEM : 61.850922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46924.907991 s ] [ CPU TIME: 5081160.408556 s ] <<<<< .. + +* Number of unique alpha determinants 4979242 +* Number of unique beta determinants 4966739 +* Saved determinants 167772160 + +.. >>>>> [ RES MEM : 78.197437 GB ] [ VIRT MEM : 88.369118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58094.117748 s ] [ CPU TIME: 5111197.792915 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 167772160 +* Number of threads for diagonalization 128 +* Memory(Gb) 161.1357528679073 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -229.3897820102 0.001219 0.456E-03 + 1 -229.3930725411 0.000934 0.234E-04 + 2 -229.3931481986 0.000942 0.283E-05 diff --git a/output/imidazole_opt.fci.out b/output/imidazole_opt.fci.out new file mode 100644 index 0000000..44dc711 --- /dev/null +++ b/output/imidazole_opt.fci.out @@ -0,0 +1,6253 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 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-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 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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 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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 -225.600830 0.623E-03 0.272546 0.587E-02 0.005058 0.711E-04 10090.2311 + 24 -225.600766 0.599E-03 0.271976 0.564E-02 0.005050 0.685E-04 10275.4352 + 25 -225.600834 0.579E-03 0.272498 0.544E-02 0.005059 0.664E-04 10370.4181 + 26 -225.600739 0.564E-03 0.271820 0.526E-02 0.005046 0.651E-04 10439.4971 + 27 -225.600643 0.551E-03 0.271206 0.509E-02 0.005033 0.639E-04 10727.5493 + 28 -225.600629 0.531E-03 0.270811 0.492E-02 0.005036 0.617E-04 10958.8051 + 29 -225.600547 0.519E-03 0.270070 0.479E-02 0.005027 0.607E-04 11139.7448 + 30 -225.600553 0.498E-03 0.270043 0.458E-02 0.005028 0.588E-04 11372.0518 + 31 -225.600649 0.491E-03 0.270701 0.448E-02 0.005042 0.585E-04 11469.5840 + 32 -225.600548 0.484E-03 0.269904 0.441E-02 0.005029 0.575E-04 11664.0493 + 33 -225.600673 0.485E-03 0.270907 0.439E-02 0.005045 0.582E-04 11746.6671 + 34 -225.600719 0.476E-03 0.271396 0.430E-02 0.005050 0.570E-04 11902.5612 + 35 -225.600568 0.486E-03 0.270045 0.439E-02 0.005032 0.580E-04 11984.8508 + 36 -225.600509 0.478E-03 0.269769 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 12987.3233 + 50 -225.600306 0.391E-03 0.267272 0.355E-02 0.005007 0.470E-04 13074.2401 + 51 -225.600337 0.384E-03 0.267425 0.348E-02 0.005013 0.464E-04 13142.5124 + 52 -225.600405 0.383E-03 0.267958 0.346E-02 0.005022 0.463E-04 13196.6482 + 53 -225.600393 0.374E-03 0.267874 0.338E-02 0.005020 0.452E-04 13233.3303 + 54 -225.600387 0.367E-03 0.267852 0.331E-02 0.005019 0.444E-04 13324.3803 + 55 -225.600384 0.360E-03 0.267832 0.325E-02 0.005019 0.435E-04 13384.6155 + 56 -225.600392 0.354E-03 0.267872 0.319E-02 0.005021 0.428E-04 13407.2886 + 57 -225.600355 0.346E-03 0.267715 0.311E-02 0.005014 0.422E-04 13409.7233 + 58 -225.600318 0.342E-03 0.267404 0.307E-02 0.005009 0.417E-04 13507.7882 + 59 -225.600311 0.336E-03 0.267201 0.303E-02 0.005011 0.411E-04 13518.5982 + 60 -225.600260 0.334E-03 0.266708 0.302E-02 0.005006 0.407E-04 13564.6453 + 61 -225.600249 0.329E-03 0.266594 0.297E-02 0.005004 0.400E-04 13617.6313 + 62 -225.600298 0.327E-03 0.267002 0.295E-02 0.005011 0.399E-04 13678.7139 + 63 -225.600331 0.321E-03 0.267358 0.290E-02 0.005013 0.392E-04 13768.9397 + 64 -225.600342 0.317E-03 0.267404 0.285E-02 0.005015 0.387E-04 13784.2855 + 65 -225.600395 0.316E-03 0.267886 0.285E-02 0.005021 0.386E-04 13810.1656 + 66 -225.600386 0.311E-03 0.267837 0.281E-02 0.005020 0.380E-04 13820.1800 + 67 -225.600424 0.309E-03 0.268187 0.279E-02 0.005024 0.377E-04 13854.4258 + 68 -225.600365 0.310E-03 0.267572 0.281E-02 0.005018 0.375E-04 13907.9322 + 69 -225.600332 0.308E-03 0.267361 0.278E-02 0.005013 0.373E-04 13987.7008 + 70 -225.600323 0.303E-03 0.267177 0.274E-02 0.005014 0.369E-04 14004.8907 + 71 -225.600270 0.304E-03 0.266591 0.277E-02 0.005010 0.366E-04 14082.9023 + 72 -225.600215 0.305E-03 0.266123 0.277E-02 0.005003 0.368E-04 14090.2706 + 73 -225.600161 0.305E-03 0.265672 0.277E-02 0.004996 0.369E-04 14136.7207 + 74 -225.600117 0.305E-03 0.265291 0.276E-02 0.004991 0.367E-04 14222.0665 + 75 -225.600087 0.302E-03 0.265021 0.274E-02 0.004987 0.363E-04 14256.5054 + 76 -225.600066 0.299E-03 0.264821 0.271E-02 0.004985 0.359E-04 14297.7888 + 77 -225.600036 0.297E-03 0.264463 0.270E-02 0.004982 0.355E-04 14378.8424 + 78 -225.600022 0.293E-03 0.264352 0.267E-02 0.004981 0.351E-04 14448.6732 + 79 -225.600030 0.289E-03 0.264374 0.263E-02 0.004982 0.347E-04 14459.7955 + 80 -225.599989 0.289E-03 0.263998 0.263E-02 0.004977 0.346E-04 14550.0095 + 81 -225.599998 0.285E-03 0.263957 0.260E-02 0.004980 0.342E-04 14574.3789 + 82 -225.600022 0.283E-03 0.264257 0.259E-02 0.004982 0.338E-04 14635.7963 + 83 -225.600081 0.286E-03 0.264729 0.260E-02 0.004989 0.342E-04 14653.7825 + 84 -225.600058 0.283E-03 0.264631 0.257E-02 0.004985 0.341E-04 14708.7444 + 85 -225.600070 0.280E-03 0.264808 0.254E-02 0.004985 0.337E-04 14754.4579 + 86 -225.600051 0.277E-03 0.264534 0.253E-02 0.004985 0.333E-04 14833.0524 + 87 -225.600072 0.275E-03 0.264630 0.250E-02 0.004989 0.331E-04 14892.6019 + 88 -225.600060 0.272E-03 0.264595 0.247E-02 0.004986 0.329E-04 14896.8228 + 89 -225.600041 0.271E-03 0.264409 0.246E-02 0.004984 0.327E-04 14942.1078 + 90 -225.600043 0.268E-03 0.264393 0.244E-02 0.004985 0.324E-04 14962.4440 + 91 -225.600043 0.265E-03 0.264405 0.241E-02 0.004985 0.320E-04 15044.7378 + 92 -225.600017 0.263E-03 0.264131 0.240E-02 0.004983 0.317E-04 15092.4435 + 93 -225.600001 0.261E-03 0.263968 0.238E-02 0.004981 0.314E-04 15144.1855 + 94 -225.600013 0.259E-03 0.264140 0.236E-02 0.004982 0.311E-04 15154.6071 + 95 -225.600043 0.258E-03 0.264411 0.235E-02 0.004985 0.309E-04 15180.4167 + 96 -225.600030 0.255E-03 0.264323 0.233E-02 0.004983 0.307E-04 15224.9707 + 97 -225.600072 0.254E-03 0.264771 0.232E-02 0.004987 0.305E-04 15297.8295 + 98 -225.600077 0.252E-03 0.264907 0.230E-02 0.004986 0.302E-04 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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 +========== ======================= ===================== ===================== =========== diff --git a/output/imidazole_opt.fci2.out b/output/imidazole_opt.fci2.out new file mode 100644 index 0000000..ccb5bc3 --- /dev/null +++ b/output/imidazole_opt.fci2.out @@ -0,0 +1,2760 @@ +Master : irene4900 +Slaves : irene4936,irene4901,irene5735,irene4937,irene4908,irene4923,irene5718,irene4903,irene4935 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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: 24/06/2021 22:36:05 +=============== +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://10.131.6.1:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000284 s ] [ CPU TIME: 0.043162 s ] <<<<< .. + +* mo_num 90 + MO map initialized: 8386560 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018826 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.059444 s ] [ CPU TIME: 1.122398 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018955 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121521 s ] [ CPU TIME: 9.006065 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018955 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130153 s ] [ CPU TIME: 10.104958 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018955 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.144246 s ] [ CPU TIME: 11.891940 s ] <<<<< .. + + AO map initialized : 10399080 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019150 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.148724 s ] [ CPU TIME: 12.456140 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019150 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.149540 s ] [ CPU TIME: 12.558585 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.153774 s ] [ CPU TIME: 13.075293 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.154607 s ] [ CPU TIME: 13.181031 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019264 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.158807 s ] [ CPU TIME: 13.663094 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019318 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.163381 s ] [ CPU TIME: 14.180758 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019318 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.164614 s ] [ CPU TIME: 14.337461 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.168258 s ] [ CPU TIME: 14.795024 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021965 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.245432 s ] [ CPU TIME: 20.469287 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022190 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.247970 s ] [ CPU TIME: 20.797203 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022240 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.251860 s ] [ CPU TIME: 21.290993 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022247 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.255422 s ] [ CPU TIME: 21.744488 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022270 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.259052 s ] [ CPU TIME: 22.206064 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 : 250.946251000000 s + wall time : 2.14171409606934 s ( x 117.170751904075 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.113747 GB ] [ VIRT MEM : 8.939789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.291651 s ] [ CPU TIME: 263.588488 s ] <<<<< .. + + Read mo_coef + Buffers : 25.31765 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.631603 GB ] [ VIRT MEM : 10.719746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.417871 s ] [ CPU TIME: 275.807162 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.631603 GB ] [ VIRT MEM : 10.719746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.419206 s ] [ CPU TIME: 275.980703 s ] <<<<< .. + + 12.63158 % in 3.06428098678589 s 159.963542938232 MB + Molecular integrals provided: + Size of MO map 159.963657379150 MB + Number of MO integrals: 8385797 + cpu time : 334.056467000000 s + wall time : 3.63039588928223 s ( x 92.0165395697512 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.829952 GB ] [ VIRT MEM : 9.694859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.925444 s ] [ CPU TIME: 598.076631 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.829952 GB ] [ VIRT MEM : 9.694859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.927197 s ] [ CPU TIME: 598.300255 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 10485760 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.829952 GB ] [ VIRT MEM : 9.694859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.156436 s ] [ CPU TIME: 621.370251 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.829952 GB ] [ VIRT MEM : 9.694859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.157277 s ] [ CPU TIME: 621.370689 s ] <<<<< .. + +* Dimension of the psi arrays 10485760 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.461880 GB ] [ VIRT MEM : 10.320843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49.037464 s ] [ CPU TIME: 1049.637196 s ] <<<<< .. + + Read psi_coef 10485760 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.618019 GB ] [ VIRT MEM : 10.478077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.721475 s ] [ CPU TIME: 1166.640364 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.618019 GB ] [ VIRT MEM : 10.478077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.722355 s ] [ CPU TIME: 1166.640653 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.618019 GB ] [ VIRT MEM : 10.478077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 59.722996 s ] [ CPU TIME: 1166.640899 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 549716 +* Number of unique beta determinants 549619 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 4.058968 GB ] [ VIRT MEM : 14.928265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.883808 s ] [ CPU TIME: 1740.678903 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 4.058968 GB ] [ VIRT MEM : 14.928265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.966427 s ] [ CPU TIME: 1748.009546 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 4.058968 GB ] [ VIRT MEM : 14.928265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.000482 s ] [ CPU TIME: 1749.768377 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.066647 GB ] [ VIRT MEM : 14.983749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.129296 s ] [ CPU TIME: 1766.088109 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.066647 GB ] [ VIRT MEM : 14.983749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.130118 s ] [ CPU TIME: 1766.197412 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 4.068020 GB ] [ VIRT MEM : 14.983749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.212769 s ] [ CPU TIME: 1776.757150 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.700806 GB ] [ VIRT MEM : 14.925648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.782799 s ] [ CPU TIME: 2091.479549 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.700806 GB ] [ VIRT MEM : 14.925648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.783058 s ] [ CPU TIME: 2091.520173 s ] <<<<< .. + +* Nuclear repulsion energy 163.5043495712126 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.700806 GB ] [ VIRT MEM : 14.925648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 197.783983 s ] [ CPU TIME: 2091.635851 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 5.091564 GB ] [ VIRT MEM : 15.317749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.180115 s ] [ CPU TIME: 2116.831411 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.093155 GB ] [ VIRT MEM : 15.317932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.543775 s ] [ CPU TIME: 2156.669842 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 5.441158 GB ] [ VIRT MEM : 15.714146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.427560 s ] [ CPU TIME: 2184.314585 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.441158 GB ] [ VIRT MEM : 15.714146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.428329 s ] [ CPU TIME: 2184.420240 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.441158 GB ] [ VIRT MEM : 15.714146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.429103 s ] [ CPU TIME: 2184.517668 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.441158 GB ] [ VIRT MEM : 15.714146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.429838 s ] [ CPU TIME: 2184.611346 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.441158 GB ] [ VIRT MEM : 15.714146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.430575 s ] [ CPU TIME: 2184.703856 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.441158 GB ] [ VIRT MEM : 15.714146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.431932 s ] [ CPU TIME: 2184.878565 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 5.441158 GB ] [ VIRT MEM : 15.714146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.438641 s ] [ CPU TIME: 2185.730587 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 5.441158 GB ] [ VIRT MEM : 15.714146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.439325 s ] [ CPU TIME: 2185.819601 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 5.457417 GB ] [ VIRT MEM : 15.713135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.480705 s ] [ CPU TIME: 2191.051465 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.457417 GB ] [ VIRT MEM : 15.713135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.488666 s ] [ CPU TIME: 2192.063950 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.457417 GB ] [ VIRT MEM : 15.713135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.492685 s ] [ CPU TIME: 2192.574743 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.769951 GB ] [ VIRT MEM : 16.026127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.578686 s ] [ CPU TIME: 2203.578847 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 5.770004 GB ] [ VIRT MEM : 16.026127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.671370 s ] [ CPU TIME: 2215.443524 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.770004 GB ] [ VIRT MEM : 16.026127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.672171 s ] [ CPU TIME: 2215.547741 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.770004 GB ] [ VIRT MEM : 16.026127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.673594 s ] [ CPU TIME: 2215.729140 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.770004 GB ] [ VIRT MEM : 16.026127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.673848 s ] [ CPU TIME: 2215.762467 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 -225.5723912171 0.002286 0.342E-10 + 1 -225.5723912173 0.002286 0.114E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.835892 GB ] [ VIRT MEM : 29.192474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 436.316852 s ] [ CPU TIME: 2900.759282 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.117100 GB ] [ VIRT MEM : 16.378006 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 436.663940 s ] [ CPU TIME: 2911.879748 s ] <<<<< .. + +* Energy of state 1 -225.5723912172532 +* S^2 of state 1 0.2286233449473459E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.794945 GB ] [ VIRT MEM : 16.056744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 513.873638 s ] [ CPU TIME: 3476.869170 s ] <<<<< .. + +* Number of generators 10485733 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 6.185802 GB ] [ VIRT MEM : 16.447865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 514.236294 s ] [ CPU TIME: 3482.110562 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 6.192108 GB ] [ VIRT MEM : 16.447865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 514.332890 s ] [ CPU TIME: 3494.450390 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 6.192108 GB ] [ VIRT MEM : 16.447865 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 514.333711 s ] [ CPU TIME: 3494.558692 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.572636 GB ] [ VIRT MEM : 15.780788 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 519.668788 s ] [ CPU TIME: 3636.249531 s ] <<<<< .. + +* Number of selectors 10485733 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 6.901070 GB ] [ VIRT MEM : 17.109425 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 520.243320 s ] [ CPU TIME: 3677.324735 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -225.5723912172532 + +.. >>>>> [ RES MEM : 7.725227 GB ] [ VIRT MEM : 17.934948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 524.103386 s ] [ CPU TIME: 4010.628615 s ] <<<<< .. + +* Number of generators 10485733 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.881325 GB ] [ VIRT MEM : 18.091206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 524.315247 s ] [ CPU TIME: 4010.840318 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 +========== ======================= ===================== ===================== =========== +* 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 : 25.085014 GB ] [ VIRT MEM : 37.519604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 548.434549 s ] [ CPU TIME: 4393.883572 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 30.059433 GB ] [ VIRT MEM : 46.058884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 550.491407 s ] [ CPU TIME: 4614.343143 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 30.062454 GB ] [ VIRT MEM : 46.058884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 550.492771 s ] [ CPU TIME: 4614.524106 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 30.065269 GB ] [ VIRT MEM : 46.058884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 550.494228 s ] [ CPU TIME: 4614.710850 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 30.067535 GB ] [ VIRT MEM : 46.058884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 550.495488 s ] [ CPU TIME: 4614.870258 s ] <<<<< .. + + 3 -225.604223 0.342E-02 0.243381 0.281E-01 0.004358 0.426E-03 866.5341 + 4 -225.603401 0.246E-02 0.235805 0.206E-01 0.004265 0.303E-03 1020.9124 + 5 -225.604025 0.198E-02 0.240353 0.162E-01 0.004354 0.248E-03 1144.6194 + 6 -225.603339 0.175E-02 0.235377 0.141E-01 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0.225988 0.503E-03 0.004021 0.660E-05 6891.1393 + 2169 -225.601822 0.556E-04 0.226009 0.501E-03 0.004022 0.658E-05 6892.2573 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.022243377916938E-003 + ------- + +.. >>>>> [ RES MEM : 12.952126 GB ] [ VIRT MEM : 33.083126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7456.480844 s ] [ CPU TIME: 880379.439801 s ] <<<<< .. + +* Number of generators 10485733 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.030266 GB ] [ VIRT MEM : 33.161255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7456.711635 s ] [ CPU TIME: 880379.670436 s ] <<<<< .. + +* Number of selectors 10485733 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9617445438757162 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.57239122 +# PT2 -0.02943505 0.00005563 +# rPT2 -0.02931713 0.00005541 +# +# E+PT2 -225.60182627 0.00005563 +# E+rPT2 -225.60170835 0.00005541 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 2.286233449473459E-003 + E = -225.572391217253 + Variance = 0.226046546537869 +/- 5.015501696504721E-004 + PT norm = 6.342115875570974E-002 +/- 5.190445454131216E-005 + PT2 = -2.943505203401929E-002 +/- 5.562996689054123E-005 + rPT2 = -2.931713139640060E-002 +/- 5.540710602524166E-005 + E+PT2 = -225.601826269287 +/- 5.562996689054123E-005 + E+rPT2 = -225.601708348650 +/- 5.540710602524166E-005 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 13.499287 GB ] [ VIRT MEM : 33.239384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7459.873331 s ] [ CPU TIME: 880700.947304 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 = -853.149109477786 + Vee = 238.637318139687 + Vecp = 0.000000000000000E+000 + T = 225.435050549633 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 13.499676 GB ] [ VIRT MEM : 33.239384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7467.079903 s ] [ CPU TIME: 881599.110543 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 13.499699 GB ] [ VIRT MEM : 33.239384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7467.146218 s ] [ CPU TIME: 881607.534570 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 13.499699 GB ] [ VIRT MEM : 33.239384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7467.169030 s ] [ CPU TIME: 881610.421778 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 13.499702 GB ] [ VIRT MEM : 33.239384 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7467.343650 s ] [ CPU TIME: 881632.578665 s ] <<<<< .. + +* Number of unique alpha determinants 938870 +* Number of unique beta determinants 939294 +* Saved determinants 20971520 + +.. >>>>> [ RES MEM : 12.268230 GB ] [ VIRT MEM : 23.004482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7913.411771 s ] [ CPU TIME: 885375.225558 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.30543580278754 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.5723912172 0.002286 0.996E-03 + 1 -225.5790534549 0.001907 0.873E-04 + 2 -225.5791939587 0.001923 0.965E-05 + 3 -225.5792164387 0.001936 0.127E-05 + 4 -225.5792219259 0.001936 0.343E-06 + 5 -225.5792234332 0.001934 0.695E-07 + 6 -225.5792237471 0.001933 0.156E-07 + 7 -225.5792238171 0.001934 0.383E-08 + 8 -225.5792238334 0.001934 0.956E-09 + 9 -225.5792238373 0.001934 0.243E-09 + 10 -225.5792238383 0.001934 0.610E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 34.201630 GB ] [ VIRT MEM : 48.642918 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10902.703009 s ] [ CPU TIME: 898946.814258 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.170322 GB ] [ VIRT MEM : 22.859207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10905.027444 s ] [ CPU TIME: 898949.126925 s ] <<<<< .. + +* Energy of state 1 -225.5792238383122 +* S^2 of state 1 0.1933951472259495E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 12.156254 GB ] [ VIRT MEM : 22.845043 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11048.513194 s ] [ CPU TIME: 899926.330089 s ] <<<<< .. + +* Number of generators 20971448 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.380146 GB ] [ VIRT MEM : 23.233025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11060.717390 s ] [ CPU TIME: 900177.993343 s ] <<<<< .. + +* Number of selectors 20971448 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -225.5792238383122 + +.. >>>>> [ RES MEM : 15.792934 GB ] [ VIRT MEM : 26.631969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11072.841337 s ] [ CPU TIME: 901044.797795 s ] <<<<< .. + +* Number of generators 20971448 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 15.792934 GB ] [ VIRT MEM : 26.631969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11073.279173 s ] [ CPU TIME: 901045.235449 s ] <<<<< .. + +* Number of selectors 20971448 +* pt2_n_tasks_max 638 +* Number of tasks 21394924 +* Number of fragmented tasks 9165 +* Number of threads for PT2 128 +* Memory (Gb) 34.37288748830557 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -225.602748 0.598E-03 0.188277 0.455E-02 0.003088 0.963E-04 1731.3445 + 4 -225.604744 0.222E-02 0.206969 0.207E-01 0.003310 0.252E-03 2019.8799 + 5 -225.604881 0.169E-02 0.207837 0.157E-01 0.003331 0.192E-03 2243.6466 + 6 -225.604291 0.150E-02 0.202268 0.139E-01 0.003269 0.168E-03 2506.2326 + 7 -225.604701 0.133E-02 0.204586 0.119E-01 0.003337 0.158E-03 2637.7053 + 8 -225.603888 0.142E-02 0.197340 0.127E-01 0.003241 0.168E-03 2844.0773 + 9 -225.604530 0.141E-02 0.202009 0.121E-01 0.003332 0.175E-03 3052.7246 + 10 -225.604040 0.135E-02 0.197145 0.119E-01 0.003282 0.165E-03 3059.9100 + 11 -225.603856 0.124E-02 0.195603 0.109E-01 0.003260 0.151E-03 3110.4748 + 12 -225.603449 0.120E-02 0.192481 0.104E-01 0.003204 0.149E-03 3206.6971 + 13 -225.603475 0.110E-02 0.192813 0.953E-02 0.003204 0.136E-03 3244.5908 + 14 -225.603383 0.102E-02 0.192390 0.882E-02 0.003189 0.127E-03 3397.2570 + 15 -225.603450 0.953E-03 0.193178 0.824E-02 0.003194 0.118E-03 3465.8550 + 16 -225.603469 0.890E-03 0.193660 0.771E-02 0.003191 0.110E-03 3469.2217 + 17 -225.603529 0.839E-03 0.193599 0.726E-02 0.003205 0.105E-03 3515.3652 + 18 -225.603258 0.837E-03 0.191466 0.717E-02 0.003170 0.105E-03 3582.4038 + 19 -225.603432 0.810E-03 0.192922 0.694E-02 0.003191 0.101E-03 3698.0625 + 20 -225.603341 0.774E-03 0.191926 0.666E-02 0.003183 0.964E-04 3823.1313 + 21 -225.603205 0.748E-03 0.190911 0.641E-02 0.003165 0.935E-04 3839.7495 + 22 -225.603032 0.734E-03 0.189475 0.627E-02 0.003142 0.919E-04 3899.6262 + 23 -225.602909 0.712E-03 0.188196 0.612E-02 0.003131 0.885E-04 3940.5524 + 24 -225.602791 0.693E-03 0.187085 0.599E-02 0.003118 0.858E-04 4009.4269 + 25 -225.602982 0.691E-03 0.188625 0.595E-02 0.003142 0.859E-04 4027.4216 + 26 -225.603003 0.664E-03 0.188841 0.571E-02 0.003145 0.825E-04 4068.9414 + 27 -225.602892 0.649E-03 0.187622 0.565E-02 0.003135 0.800E-04 4185.3148 + 28 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0.188972 0.408E-02 0.003173 0.564E-04 4914.2616 + 43 -225.603136 0.452E-03 0.188932 0.399E-02 0.003175 0.551E-04 4947.3404 + 44 -225.603202 0.447E-03 0.189439 0.394E-02 0.003183 0.546E-04 4964.7537 + 45 -225.603235 0.438E-03 0.189521 0.385E-02 0.003190 0.538E-04 4989.6695 + 46 -225.603329 0.439E-03 0.190419 0.387E-02 0.003201 0.536E-04 4998.7526 + 47 -225.603333 0.430E-03 0.190400 0.379E-02 0.003202 0.524E-04 5034.4780 + 48 -225.603444 0.435E-03 0.191622 0.391E-02 0.003211 0.522E-04 5057.1703 + 49 -225.603480 0.428E-03 0.191998 0.385E-02 0.003214 0.513E-04 5087.6004 + 50 -225.603457 0.420E-03 0.191855 0.378E-02 0.003211 0.504E-04 5120.6530 + 51 -225.603487 0.413E-03 0.192076 0.371E-02 0.003214 0.495E-04 5150.6075 + 52 -225.603441 0.407E-03 0.191817 0.364E-02 0.003207 0.490E-04 5176.1198 + 53 -225.603399 0.401E-03 0.191357 0.360E-02 0.003203 0.482E-04 5181.1142 + 54 -225.603484 0.403E-03 0.192131 0.362E-02 0.003213 0.483E-04 5214.9795 + 55 -225.603495 0.395E-03 0.192201 0.355E-02 0.003215 0.474E-04 5249.0974 + 56 -225.603455 0.389E-03 0.191916 0.349E-02 0.003209 0.468E-04 5261.0527 + 58 -225.603591 0.400E-03 0.193099 0.353E-02 0.003225 0.486E-04 5297.9423 + 59 -225.603659 0.400E-03 0.193826 0.356E-02 0.003232 0.483E-04 5302.5414 + 60 -225.603719 0.397E-03 0.194223 0.352E-02 0.003241 0.483E-04 5309.1560 + 61 -225.603740 0.391E-03 0.194472 0.348E-02 0.003243 0.475E-04 5346.9275 + 62 -225.603759 0.386E-03 0.194720 0.343E-02 0.003244 0.467E-04 5361.1004 + 63 -225.603716 0.382E-03 0.194331 0.339E-02 0.003239 0.462E-04 5392.6828 + 65 -225.603804 0.376E-03 0.195125 0.335E-02 0.003249 0.454E-04 5402.3880 + 68 -225.603728 0.369E-03 0.194499 0.329E-02 0.003240 0.446E-04 5455.8538 + 69 -225.603728 0.364E-03 0.194485 0.325E-02 0.003240 0.439E-04 5486.5081 + 71 -225.603707 0.355E-03 0.194231 0.317E-02 0.003239 0.427E-04 5496.9164 + 72 -225.603762 0.354E-03 0.194825 0.319E-02 0.003244 0.424E-04 5500.1023 + 73 -225.603778 0.350E-03 0.194896 0.314E-02 0.003247 0.420E-04 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0.003253 0.850E-05 13107.1968 + 1519 -225.603788 0.721E-04 0.194694 0.657E-03 0.003253 0.847E-05 13108.8843 + 1527 -225.603782 0.719E-04 0.194650 0.654E-03 0.003252 0.844E-05 13112.8552 + 1531 -225.603781 0.718E-04 0.194649 0.653E-03 0.003252 0.843E-05 13124.7848 + 1559 -225.603783 0.709E-04 0.194682 0.646E-03 0.003252 0.832E-05 13141.9818 + 1574 -225.603798 0.706E-04 0.194796 0.642E-03 0.003254 0.830E-05 13168.3528 + 1598 -225.603794 0.700E-04 0.194769 0.636E-03 0.003254 0.822E-05 13170.7098 + 1626 -225.603790 0.692E-04 0.194750 0.630E-03 0.003253 0.813E-05 13173.3575 + 1630 -225.603781 0.692E-04 0.194667 0.630E-03 0.003252 0.813E-05 13194.4686 + 1632 -225.603778 0.692E-04 0.194641 0.630E-03 0.003251 0.813E-05 13196.5384 + 1653 -225.603780 0.690E-04 0.194658 0.628E-03 0.003252 0.810E-05 13219.6596 + 1678 -225.603780 0.686E-04 0.194674 0.624E-03 0.003251 0.805E-05 13235.7791 + 1699 -225.603786 0.681E-04 0.194747 0.619E-03 0.003252 0.799E-05 13252.5828 + 1703 -225.603786 0.679E-04 0.194753 0.618E-03 0.003252 0.798E-05 13256.2222 + 1712 -225.603802 0.680E-04 0.194884 0.618E-03 0.003254 0.799E-05 13257.8693 + 1715 -225.603805 0.680E-04 0.194910 0.618E-03 0.003254 0.799E-05 13269.7763 + 1746 -225.603807 0.675E-04 0.194914 0.613E-03 0.003254 0.794E-05 13291.1770 + 1770 -225.603797 0.671E-04 0.194821 0.610E-03 0.003253 0.789E-05 13311.7810 + 1802 -225.603799 0.658E-04 0.194838 0.599E-03 0.003254 0.773E-05 13325.3041 + 1824 -225.603791 0.656E-04 0.194766 0.596E-03 0.003253 0.771E-05 13338.3034 + 1826 -225.603797 0.657E-04 0.194836 0.598E-03 0.003253 0.771E-05 13357.1979 + 1848 -225.603794 0.653E-04 0.194795 0.594E-03 0.003253 0.767E-05 13360.9745 + 1868 -225.603798 0.648E-04 0.194819 0.589E-03 0.003254 0.761E-05 13381.0408 + 1875 -225.603799 0.647E-04 0.194824 0.588E-03 0.003254 0.759E-05 13384.1458 + 1899 -225.603808 0.644E-04 0.194894 0.586E-03 0.003255 0.756E-05 13400.9409 + 1902 -225.603804 0.644E-04 0.194866 0.585E-03 0.003254 0.756E-05 13403.0296 + 1922 -225.603807 0.639E-04 0.194895 0.581E-03 0.003255 0.750E-05 13421.9693 + 1939 -225.603802 0.637E-04 0.194827 0.579E-03 0.003254 0.747E-05 13427.9602 + 1949 -225.603811 0.636E-04 0.194904 0.579E-03 0.003256 0.747E-05 13440.9336 + 1966 -225.603810 0.634E-04 0.194906 0.577E-03 0.003255 0.744E-05 13448.8267 + 1972 -225.603810 0.633E-04 0.194904 0.575E-03 0.003255 0.742E-05 13466.7861 + 2000 -225.603806 0.629E-04 0.194846 0.572E-03 0.003255 0.738E-05 13471.9335 + 2029 -225.603804 0.614E-04 0.194843 0.560E-03 0.003255 0.719E-05 13498.0273 + 2058 -225.603797 0.610E-04 0.194772 0.556E-03 0.003254 0.714E-05 13514.3412 + 2066 -225.603799 0.609E-04 0.194791 0.554E-03 0.003254 0.713E-05 13520.5164 + 2080 -225.603799 0.606E-04 0.194787 0.553E-03 0.003254 0.710E-05 13534.7614 + 2084 -225.603803 0.606E-04 0.194815 0.552E-03 0.003255 0.710E-05 13536.5876 + 2095 -225.603795 0.604E-04 0.194742 0.550E-03 0.003254 0.707E-05 13548.0655 + 2120 -225.603794 0.601E-04 0.194723 0.547E-03 0.003254 0.704E-05 13564.2811 + 2127 -225.603787 0.600E-04 0.194657 0.547E-03 0.003253 0.703E-05 13568.9750 + 2160 -225.603794 0.595E-04 0.194722 0.542E-03 0.003254 0.697E-05 13586.6869 + 2186 -225.603799 0.590E-04 0.194772 0.537E-03 0.003254 0.691E-05 13604.7562 + 2195 -225.603799 0.589E-04 0.194769 0.536E-03 0.003254 0.689E-05 13618.1207 + 2218 -225.603801 0.586E-04 0.194803 0.534E-03 0.003254 0.686E-05 13629.4148 + 2221 -225.603797 0.585E-04 0.194773 0.534E-03 0.003254 0.685E-05 13642.4492 + 2253 -225.603810 0.580E-04 0.194888 0.529E-03 0.003256 0.680E-05 13650.7683 + 2259 -225.603809 0.580E-04 0.194881 0.528E-03 0.003255 0.679E-05 13653.0812 + 2266 -225.603809 0.578E-04 0.194874 0.527E-03 0.003255 0.677E-05 13665.2157 + 2288 -225.603808 0.575E-04 0.194864 0.524E-03 0.003255 0.674E-05 13680.5498 + 2315 -225.603799 0.563E-04 0.194789 0.514E-03 0.003254 0.657E-05 13700.1122 + 2336 -225.603795 0.560E-04 0.194748 0.512E-03 0.003254 0.655E-05 13712.3290 + 2353 -225.603795 0.558E-04 0.194746 0.509E-03 0.003254 0.652E-05 13719.8249 + 2366 -225.603792 0.556E-04 0.194717 0.508E-03 0.003253 0.649E-05 13739.8567 + 2387 -225.603792 0.554E-04 0.194717 0.506E-03 0.003254 0.647E-05 13741.6471 + 2405 -225.603786 0.551E-04 0.194666 0.504E-03 0.003253 0.644E-05 13767.9610 + 2422 -225.603784 0.551E-04 0.194655 0.504E-03 0.003253 0.643E-05 13769.3484 + 2427 -225.603785 0.550E-04 0.194658 0.504E-03 0.003253 0.642E-05 13772.8641 + 2456 -225.603773 0.547E-04 0.194565 0.501E-03 0.003251 0.639E-05 13797.1512 + 2473 -225.603767 0.544E-04 0.194517 0.498E-03 0.003250 0.636E-05 13809.4810 + 2484 -225.603771 0.544E-04 0.194563 0.498E-03 0.003251 0.636E-05 13811.7739 + 2505 -225.603780 0.543E-04 0.194647 0.496E-03 0.003252 0.634E-05 13832.7805 + 2517 -225.603778 0.541E-04 0.194632 0.495E-03 0.003252 0.632E-05 13835.2563 + 2557 -225.603787 0.539E-04 0.194692 0.493E-03 0.003253 0.629E-05 13859.7279 + 2559 -225.603787 0.538E-04 0.194696 0.492E-03 0.003253 0.629E-05 13861.9549 + 2565 -225.603785 0.538E-04 0.194669 0.492E-03 0.003253 0.629E-05 13873.1864 + 2601 -225.603779 0.534E-04 0.194637 0.488E-03 0.003252 0.623E-05 13896.4020 + 2620 -225.603780 0.531E-04 0.194633 0.486E-03 0.003252 0.620E-05 13908.6573 + 2647 -225.603773 0.528E-04 0.194587 0.483E-03 0.003251 0.616E-05 13920.5174 + 2654 -225.603767 0.527E-04 0.194525 0.483E-03 0.003250 0.616E-05 13926.8757 + 2696 -225.603745 0.513E-04 0.194311 0.471E-03 0.003248 0.596E-05 13949.9288 + 2700 -225.603745 0.512E-04 0.194317 0.471E-03 0.003248 0.596E-05 13961.8858 + 2718 -225.603739 0.510E-04 0.194266 0.469E-03 0.003247 0.593E-05 13971.1519 + 2752 -225.603738 0.507E-04 0.194248 0.465E-03 0.003247 0.589E-05 13995.1500 + 2771 -225.603732 0.505E-04 0.194197 0.464E-03 0.003247 0.586E-05 14002.4915 + 2787 -225.603734 0.502E-04 0.194209 0.462E-03 0.003247 0.584E-05 14009.2625 + 2788 -225.603732 0.503E-04 0.194194 0.462E-03 0.003247 0.584E-05 14012.0376 + 2791 -225.603731 0.502E-04 0.194176 0.462E-03 0.003246 0.583E-05 14018.3592 + 2835 -225.603729 0.500E-04 0.194162 0.459E-03 0.003246 0.580E-05 14040.4157 + 2853 -225.603730 0.498E-04 0.194169 0.458E-03 0.003247 0.579E-05 14055.9445 + 2866 -225.603736 0.498E-04 0.194219 0.458E-03 0.003247 0.578E-05 14059.6090 + 2901 -225.603742 0.494E-04 0.194267 0.454E-03 0.003248 0.574E-05 14087.2545 + 2902 -225.603741 0.494E-04 0.194265 0.454E-03 0.003248 0.573E-05 14095.7220 + 2924 -225.603741 0.491E-04 0.194264 0.452E-03 0.003248 0.570E-05 14099.0913 + 2928 -225.603740 0.492E-04 0.194253 0.452E-03 0.003248 0.571E-05 14101.6209 + 2938 -225.603735 0.490E-04 0.194208 0.451E-03 0.003247 0.569E-05 14110.0747 + 2971 -225.603733 0.487E-04 0.194182 0.448E-03 0.003247 0.566E-05 14127.9918 + 2972 -225.603732 0.487E-04 0.194171 0.448E-03 0.003247 0.566E-05 14171.3645 + 3090 -225.603752 0.469E-04 0.194322 0.433E-03 0.003250 0.543E-05 14175.7890 + 3091 -225.603752 0.469E-04 0.194321 0.433E-03 0.003250 0.543E-05 14177.3176 + 3104 -225.603746 0.468E-04 0.194265 0.432E-03 0.003249 0.542E-05 14178.5867 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.249068135298969E-003 + ------- + +.. >>>>> [ RES MEM : 19.187832 GB ] [ VIRT MEM : 39.777691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25337.761564 s ] [ CPU TIME: 2705132.442550 s ] <<<<< .. + +* Number of generators 20971448 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.031570 GB ] [ VIRT MEM : 39.620457 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25338.284871 s ] [ CPU TIME: 2705132.963573 s ] <<<<< .. + +* Number of selectors 20971448 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9681856566745716 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.57922384 +# PT2 -0.02452271 0.00004677 +# rPT2 -0.02444329 0.00004662 +# +# E+PT2 -225.60374655 0.00004677 +# E+rPT2 -225.60366713 0.00004662 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 1.933951472259495E-003 + E = -225.579223838312 + Variance = 0.194274945148034 +/- 4.313494191955924E-004 + PT norm = 5.700059767492766E-002 +/- 4.752036786739851E-005 + PT2 = -2.452270931604658E-002 +/- 4.677322554342065E-005 + rPT2 = -2.444329139684726E-002 +/- 4.662174830658579E-005 + E+PT2 = -225.603746547628 +/- 4.677322554342065E-005 + E+rPT2 = -225.603667129709 +/- 4.662174830658579E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.145148272526 + Vee = 238.614595415424 + Vecp = 0.000000000000000E+000 + T = 225.446979447577 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0293 -225.61349081 + =========== =================== + +* Number of unique alpha determinants 1612963 +* Number of unique beta determinants 1615046 +* Saved determinants 41943040 + +.. >>>>> [ RES MEM : 21.616669 GB ] [ VIRT MEM : 32.471191 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26736.695085 s ] [ CPU TIME: 2714752.168568 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 67.22741347178817 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.5792238383 0.001934 0.832E-03 + 1 -225.5849589922 0.001581 0.658E-04 + 2 -225.5850821952 0.001597 0.747E-05 + 3 -225.5851014296 0.001610 0.107E-05 + 4 -225.5851064752 0.001610 0.299E-06 + 5 -225.5851078429 0.001609 0.700E-07 + 6 -225.5851081565 0.001608 0.181E-07 + 7 -225.5851082383 0.001609 0.523E-08 + 8 -225.5851082601 0.001609 0.149E-08 + 9 -225.5851082663 0.001609 0.432E-09 + 10 -225.5851082681 0.001609 0.114E-09 + 11 -225.5851082686 0.001609 0.301E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 66.891087 GB ] [ VIRT MEM : 82.977486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37725.719869 s ] [ CPU TIME: 2747270.169261 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 20.953659 GB ] [ VIRT MEM : 31.412525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 37730.026649 s ] [ CPU TIME: 2747274.456979 s ] <<<<< .. + +* Energy of state 1 -225.5851082686125 +* S^2 of state 1 0.1609340092175776E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 20.946465 GB ] [ VIRT MEM : 31.412525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38050.193409 s ] [ CPU TIME: 2749214.195019 s ] <<<<< .. + +* Number of generators 41942848 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.103508 GB ] [ VIRT MEM : 32.754848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38076.001647 s ] [ CPU TIME: 2749571.234985 s ] <<<<< .. + +* Number of selectors 41942848 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -225.5851082686125 + +.. >>>>> [ RES MEM : 28.436775 GB ] [ VIRT MEM : 38.987103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38105.342711 s ] [ CPU TIME: 2751812.463196 s ] <<<<< .. + +* Number of generators 41942848 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.436775 GB ] [ VIRT MEM : 38.987103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38106.245380 s ] [ CPU TIME: 2751813.365587 s ] <<<<< .. + +* Number of selectors 41942848 +* pt2_n_tasks_max 638 +* Number of tasks 42379306 +* Number of fragmented tasks 9757 +* Number of threads for PT2 128 +* Memory (Gb) 36.65960209429264 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= 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29148.0498 + 3539 -225.605460 0.438E-04 0.166201 0.408E-03 0.002616 0.503E-05 29176.0687 + 3580 -225.605459 0.436E-04 0.166218 0.407E-03 0.002616 0.500E-05 29220.8712 + 3594 -225.605456 0.436E-04 0.166184 0.406E-03 0.002616 0.499E-05 29232.0138 + 3621 -225.605457 0.434E-04 0.166186 0.404E-03 0.002616 0.497E-05 29274.7741 + 3625 -225.605457 0.433E-04 0.166186 0.404E-03 0.002616 0.497E-05 29277.4515 + 3635 -225.605455 0.432E-04 0.166168 0.403E-03 0.002616 0.496E-05 29281.0777 + 3640 -225.605456 0.432E-04 0.166172 0.403E-03 0.002616 0.495E-05 29288.4901 + 3657 -225.605453 0.431E-04 0.166153 0.402E-03 0.002615 0.494E-05 29306.9701 + 3659 -225.605453 0.431E-04 0.166155 0.401E-03 0.002615 0.494E-05 29310.9827 + 3669 -225.605454 0.430E-04 0.166167 0.401E-03 0.002615 0.493E-05 29335.4358 + 3694 -225.605453 0.429E-04 0.166174 0.400E-03 0.002615 0.492E-05 29360.8951 + 3731 -225.605455 0.427E-04 0.166199 0.398E-03 0.002615 0.490E-05 29406.6384 + 3741 -225.605456 0.427E-04 0.166206 0.398E-03 0.002615 0.489E-05 29407.7399 + 3777 -225.605452 0.425E-04 0.166161 0.396E-03 0.002615 0.487E-05 29450.6910 + 3780 -225.605453 0.424E-04 0.166172 0.396E-03 0.002615 0.487E-05 29465.8617 + 3790 -225.605451 0.424E-04 0.166157 0.395E-03 0.002615 0.486E-05 29469.3961 + 3806 -225.605454 0.423E-04 0.166186 0.395E-03 0.002615 0.485E-05 29489.3961 + 3830 -225.605458 0.422E-04 0.166230 0.394E-03 0.002616 0.484E-05 29523.6509 + 3850 -225.605462 0.420E-04 0.166261 0.392E-03 0.002616 0.482E-05 29546.9733 + 3890 -225.605465 0.418E-04 0.166282 0.389E-03 0.002616 0.479E-05 29582.9725 + 3891 -225.605464 0.418E-04 0.166271 0.389E-03 0.002616 0.479E-05 29596.3942 + 3926 -225.605454 0.416E-04 0.166184 0.388E-03 0.002615 0.477E-05 29633.9855 + 3938 -225.605456 0.415E-04 0.166201 0.387E-03 0.002615 0.476E-05 29645.9544 + 3941 -225.605456 0.415E-04 0.166205 0.387E-03 0.002615 0.476E-05 29655.0396 + 3957 -225.605458 0.414E-04 0.166223 0.386E-03 0.002616 0.474E-05 29664.4735 + 3958 -225.605459 0.414E-04 0.166228 0.386E-03 0.002616 0.474E-05 29667.4171 + 3987 -225.605461 0.412E-04 0.166247 0.384E-03 0.002616 0.472E-05 29697.7188 + 4009 -225.605459 0.411E-04 0.166225 0.383E-03 0.002616 0.471E-05 29733.9948 + 4040 -225.605453 0.398E-04 0.166154 0.373E-03 0.002615 0.455E-05 29774.9493 + 4041 -225.605454 0.398E-04 0.166159 0.373E-03 0.002615 0.455E-05 29858.6204 + 4185 -225.605457 0.391E-04 0.166178 0.366E-03 0.002616 0.447E-05 29864.6187 + 4190 -225.605455 0.391E-04 0.166168 0.366E-03 0.002616 0.446E-05 29866.6206 + 4197 -225.605455 0.390E-04 0.166167 0.365E-03 0.002616 0.446E-05 29867.7753 + 4202 -225.605453 0.390E-04 0.166151 0.365E-03 0.002615 0.445E-05 29868.7879 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.615360156985952E-003 + ------- + +.. >>>>> [ RES MEM : 38.463474 GB ] [ VIRT MEM : 52.191711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68146.318101 s ] [ CPU TIME: 6544839.851743 s ] <<<<< .. + +* Number of generators 41942848 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 38.463486 GB ] [ VIRT MEM : 52.191711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68147.306635 s ] [ CPU TIME: 6544840.839446 s ] <<<<< .. + +* Number of selectors 41942848 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9736483455105841 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.58510827 +# PT2 -0.02034499 0.00003898 +# rPT2 -0.02029192 0.00003888 +# +# E+PT2 -225.60545326 0.00003898 +# E+rPT2 -225.60540019 0.00003888 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 1.609340092175776E-003 + E = -225.585108268612 + Variance = 0.166150104569429 +/- 3.649105816427046E-004 + PT norm = 5.114059206722144E-002 +/- 4.354265292303425E-005 + PT2 = -2.034499029501856E-002 +/- 3.898398822689533E-005 + rPT2 = -2.029191961694364E-002 +/- 3.888229701646637E-005 + E+PT2 = -225.605453258907 +/- 3.898398822689533E-005 + E+rPT2 = -225.605400188229 +/- 3.888229701646637E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 163.504349571213 + Ven = -853.138932340218 + Vee = 238.592681532359 + Vecp = 0.000000000000000E+000 + T = 225.456792968034 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0244 -225.61387138 + -0.0293 -225.61368405 + =========== =================== + +* Number of unique alpha determinants 2792444 +* Number of unique beta determinants 2793153 +* Saved determinants 83886080 + +.. >>>>> [ RES MEM : 40.210899 GB ] [ VIRT MEM : 51.033813 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72703.290293 s ] [ CPU TIME: 6575196.540377 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 132.1612193956971 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.5851082684 0.001609 0.680E-03 + 1 -225.5899346366 0.001294 0.462E-04 + 2 -225.5900403125 0.001307 0.472E-05 diff --git a/output/imidazole_opt.fci3.out b/output/imidazole_opt.fci3.out new file mode 100644 index 0000000..933c592 --- /dev/null +++ b/output/imidazole_opt.fci3.out @@ -0,0 +1,861 @@ +Master : irene5285 +Slaves : irene5878,irene5868,irene5854,irene5877,irene5864,irene5872,irene5293,irene5287,irene5875 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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: 26/06/2021 19:03:53 +=============== +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://10.131.9.26:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000280 s ] [ CPU TIME: 0.039641 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: 0.073351 s ] [ CPU TIME: 2.033885 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096409 s ] [ CPU TIME: 4.956857 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.104848 s ] [ CPU TIME: 6.028553 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018864 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113751 s ] [ CPU TIME: 7.159534 s ] <<<<< .. + + AO map initialized : 10399080 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.170405 s ] [ CPU TIME: 14.352709 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.171476 s ] [ CPU TIME: 14.489010 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019119 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.176289 s ] [ CPU TIME: 15.076307 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019119 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.177260 s ] [ CPU TIME: 15.200220 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019176 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.182310 s ] [ CPU TIME: 15.792830 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.189158 s ] [ CPU TIME: 16.614711 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.193997 s ] [ CPU TIME: 17.233554 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019390 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.200468 s ] [ CPU TIME: 18.049507 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021873 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.310955 s ] [ CPU TIME: 27.295221 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022079 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.313819 s ] [ CPU TIME: 27.663344 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022141 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.318979 s ] [ CPU TIME: 28.319284 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022148 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.327636 s ] [ CPU TIME: 29.419215 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022171 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.338950 s ] [ CPU TIME: 30.856950 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 : 260.984467000000 s + wall time : 2.26663994789124 s ( x 115.141563283047 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.113121 GB ] [ VIRT MEM : 8.935883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.382612 s ] [ CPU TIME: 268.450306 s ] <<<<< .. + + Read mo_coef + Buffers : 25.31765 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.631165 GB ] [ VIRT MEM : 10.746952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.461467 s ] [ CPU TIME: 276.370360 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.631165 GB ] [ VIRT MEM : 10.746952 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.462239 s ] [ CPU TIME: 276.471654 s ] <<<<< .. + + 22.10526 % in 2.97776889801025 s 159.964630126953 MB + Molecular integrals provided: + Size of MO map 159.964630126953 MB + Number of MO integrals: 8385765 + cpu time : 320.616425000000 s + wall time : 3.57103395462036 s ( x 89.7825193135373 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.840836 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.954313 s ] [ CPU TIME: 589.150969 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.840836 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.956057 s ] [ CPU TIME: 589.372937 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.840900 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.982427 s ] [ CPU TIME: 592.722809 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.840900 GB ] [ VIRT MEM : 9.710514 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.983359 s ] [ CPU TIME: 592.842094 s ] <<<<< .. + +* Dimension of the psi arrays 83886080 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 5.846836 GB ] [ VIRT MEM : 14.711498 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 292.245593 s ] [ CPU TIME: 4187.807055 s ] <<<<< .. + + Read psi_coef 83886080 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.287394 s ] [ CPU TIME: 5003.581162 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.288170 s ] [ CPU TIME: 5003.581440 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.096806 GB ] [ VIRT MEM : 15.962482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.288904 s ] [ CPU TIME: 5003.581688 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 2792444 +* Number of unique beta determinants 2793153 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 478.616812 s ] [ CPU TIME: 9530.303225 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 478.618009 s ] [ CPU TIME: 9530.413069 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 20.420280 GB ] [ VIRT MEM : 35.598824 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 478.624049 s ] [ CPU TIME: 9530.951343 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.429592 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 478.774352 s ] [ CPU TIME: 9550.010716 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.429592 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 478.775216 s ] [ CPU TIME: 9550.123436 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 20.431767 GB ] [ VIRT MEM : 35.654308 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 478.837418 s ] [ CPU TIME: 9558.084229 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4040.251744 s ] [ CPU TIME: 14380.039965 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4040.251912 s ] [ CPU TIME: 14380.040101 s ] <<<<< .. + +* Nuclear repulsion energy 163.5043495712126 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 19.749496 GB ] [ VIRT MEM : 30.041275 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4040.271179 s ] [ CPU TIME: 14380.040505 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 24.437737 GB ] [ VIRT MEM : 34.731236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4044.671696 s ] [ CPU TIME: 14408.836960 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.439575 GB ] [ VIRT MEM : 34.731369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4044.820521 s ] [ CPU TIME: 14420.562675 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 26.905582 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4061.701215 s ] [ CPU TIME: 14591.937011 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.905582 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4061.719171 s ] [ CPU TIME: 14591.937371 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4061.757721 s ] [ CPU TIME: 14591.937762 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4061.773359 s ] [ CPU TIME: 14591.938161 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4061.812784 s ] [ CPU TIME: 14591.938523 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4061.884998 s ] [ CPU TIME: 14591.939133 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4061.917924 s ] [ CPU TIME: 14591.939619 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 26.905586 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4061.955308 s ] [ CPU TIME: 14591.940142 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4061.988462 s ] [ CPU TIME: 14596.121581 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4061.998459 s ] [ CPU TIME: 14597.394904 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 26.920383 GB ] [ VIRT MEM : 37.161812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4062.019292 s ] [ CPU TIME: 14600.041113 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 29.420288 GB ] [ VIRT MEM : 39.662304 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4062.681877 s ] [ CPU TIME: 14618.883821 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4063.495582 s ] [ CPU TIME: 14722.955697 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4063.504943 s ] [ CPU TIME: 14724.149487 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4063.538578 s ] [ CPU TIME: 14728.421619 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.044575 GB ] [ VIRT MEM : 40.287796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4063.538833 s ] [ CPU TIME: 14728.455882 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 132.1612193956971 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -225.5851082684 0.001609 0.680E-03 + 1 -225.5899471487 0.001301 0.277E-04 + 2 -225.5900418794 0.001311 0.350E-05 + 3 -225.5900556389 0.001319 0.921E-06 + 4 -225.5900600588 0.001320 0.256E-06 + 5 -225.5900612408 0.001318 0.684E-07 + 6 -225.5900615469 0.001318 0.201E-07 + 7 -225.5900616412 0.001319 0.622E-08 + 8 -225.5900616705 0.001319 0.185E-08 + 9 -225.5900616794 0.001319 0.594E-09 + 10 -225.5900616821 0.001319 0.178E-09 + 11 -225.5900616829 0.001319 0.513E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 121.397232 GB ] [ VIRT MEM : 145.448780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46663.515789 s ] [ CPU TIME: 86741.854953 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.522324 GB ] [ VIRT MEM : 42.321320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46671.952765 s ] [ CPU TIME: 86750.250237 s ] <<<<< .. + +* Energy of state 1 -225.5900616829096 +* S^2 of state 1 0.1319125638915543E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 26.392075 GB ] [ VIRT MEM : 39.196030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47249.882303 s ] [ CPU TIME: 90787.724471 s ] <<<<< .. + +* Number of generators 83885678 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 29.787716 GB ] [ VIRT MEM : 42.539280 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47252.898096 s ] [ CPU TIME: 90790.728820 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 30.415874 GB ] [ VIRT MEM : 43.164772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47253.712278 s ] [ CPU TIME: 90894.877008 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 30.415874 GB ] [ VIRT MEM : 43.164772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47253.733358 s ] [ CPU TIME: 90897.521547 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.429356 GB ] [ VIRT MEM : 43.173340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47304.604465 s ] [ CPU TIME: 91446.069753 s ] <<<<< .. + +* Number of selectors 83885678 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 41.696327 GB ] [ VIRT MEM : 54.424831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47310.554226 s ] [ CPU TIME: 91479.262357 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -225.5900616829096 + +.. >>>>> [ RES MEM : 49.512589 GB ] [ VIRT MEM : 62.242065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47385.730744 s ] [ CPU TIME: 98428.227500 s ] <<<<< .. + +* Number of generators 83885678 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 49.512623 GB ] [ VIRT MEM : 62.242065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47387.854721 s ] [ CPU TIME: 98430.351008 s ] <<<<< .. + +* Number of selectors 83885678 +* pt2_n_tasks_max 638 +* Number of tasks 84325495 +* Number of fragmented tasks 10229 +* Number of threads for PT2 128 +* Memory (Gb) 41.23303234227001 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* 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 : 74.527748 GB ] [ VIRT MEM : 106.553261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47625.073929 s ] [ CPU TIME: 103998.552826 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 91.501995 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47634.747323 s ] [ CPU TIME: 105173.422098 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 91.522137 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47634.755419 s ] [ CPU TIME: 105174.460075 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 91.529942 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47634.758509 s ] [ CPU TIME: 105174.859341 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 91.536236 GB ] [ VIRT MEM : 146.206234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47634.761121 s ] [ CPU TIME: 105175.193480 s ] <<<<< .. + + 3 -225.603456 0.167E-02 0.114384 0.163E-01 0.001661 0.171E-03 6355.5080 + 4 -225.603942 0.124E-02 0.117212 0.113E-01 0.001737 0.142E-03 7539.6909 + 5 -225.604611 0.118E-02 0.121329 0.965E-02 0.001838 0.152E-03 8514.2702 + 6 -225.605263 0.117E-02 0.127617 0.102E-01 0.001908 0.143E-03 9505.8741 + 7 -225.605395 0.992E-03 0.129408 0.876E-02 0.001915 0.120E-03 10047.1127 + 8 -225.606348 0.131E-02 0.138705 0.122E-01 0.002017 0.148E-03 10911.3614 + 9 -225.606832 0.125E-02 0.142684 0.115E-01 0.002077 0.144E-03 11738.2609 + 10 -225.606344 0.122E-02 0.137890 0.114E-01 0.002025 0.139E-03 12095.6190 + 11 -225.606571 0.113E-02 0.139505 0.104E-01 0.002057 0.130E-03 12145.5746 + 12 -225.606392 0.104E-02 0.137543 0.968E-02 0.002041 0.119E-03 12597.4993 + 13 -225.606545 0.970E-03 0.138840 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-225.606748 0.131E-03 0.140705 0.123E-02 0.002080 0.151E-04 37007.2191 + 374 -225.606757 0.131E-03 0.140804 0.123E-02 0.002081 0.150E-04 37144.8224 + 375 -225.606759 0.131E-03 0.140808 0.122E-02 0.002081 0.150E-04 37325.0850 + 384 -225.606754 0.129E-03 0.140836 0.120E-02 0.002080 0.148E-04 37331.0611 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.079883945848777E-003 + ------- + +.. >>>>> [ RES MEM : 48.554043 GB ] [ VIRT MEM : 64.426430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85093.129609 s ] [ CPU TIME: 4844423.583215 s ] <<<<< .. + +* Number of generators 83885678 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 48.554054 GB ] [ VIRT MEM : 64.426430 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85095.473512 s ] [ CPU TIME: 4844425.926595 s ] <<<<< .. + +* Number of selectors 83885678 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9784052769164886 + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -225.59006168 +# PT2 -0.01669200 0.00012859 +# rPT2 -0.01665736 0.00012832 +# +# E+PT2 -225.60675368 0.00012859 +# E+rPT2 -225.60671904 0.00012832 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 1.319125638915543E-003 + E = -225.590061682910 + Variance = 0.140836318925677 +/- 1.204996090435784E-003 + PT norm = 4.560574465841751E-002 +/- 1.618734870090365E-004 + PT2 = -1.669200120146599E-002 +/- 1.285857732196974E-004 + rPT2 = -1.665735583448556E-002 +/- 1.283188848311878E-004 + E+PT2 = -225.606753684111 +/- 1.285857732196974E-004 + E+rPT2 = -225.606719038744 +/- 1.283188848311878E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 51.696308 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85133.498490 s ] [ CPU TIME: 4848460.542998 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 = -853.131568526670 + Vee = 238.572225471079 + Vecp = 0.000000000000000E+000 + T = 225.464931801469 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.696404 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85553.763908 s ] [ CPU TIME: 4902250.434822 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.696419 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85553.795940 s ] [ CPU TIME: 4902254.500450 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.696419 GB ] [ VIRT MEM : 64.430164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85553.843385 s ] [ CPU TIME: 4902260.517964 s ] <<<<< .. + +Wall time: 23:46:03 + diff --git a/output/pyrazine_opt.fci.out b/output/pyrazine_opt.fci.out new file mode 100644 index 0000000..0afc90a --- /dev/null +++ b/output/pyrazine_opt.fci.out @@ -0,0 +1,5978 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyrazine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 19/06/2021 02:58:44 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : pyrazine_opt + + +Task server running : tcp://10.131.14.170:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015259 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.042151 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018833 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160021 s ] [ CPU TIME: 0.340071 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.356295 s ] [ CPU TIME: 25.265961 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.448202 s ] [ CPU TIME: 36.938063 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.656063 s ] [ CPU TIME: 43.980759 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.726223 s ] [ CPU TIME: 52.856824 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.727006 s ] [ CPU TIME: 52.957296 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.838373 s ] [ CPU TIME: 67.075017 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.842074 s ] [ CPU TIME: 67.545655 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019344 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.878687 s ] [ CPU TIME: 72.138686 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.110659 s ] [ CPU TIME: 101.544214 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.111890 s ] [ CPU TIME: 101.701982 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019573 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.207040 s ] [ CPU TIME: 113.776813 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022053 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.327046 s ] [ CPU TIME: 124.774937 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022243 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.329990 s ] [ CPU TIME: 125.152887 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.468915 s ] [ CPU TIME: 142.726447 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022343 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.808391 s ] [ CPU TIME: 185.829522 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022366 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.003310 s ] [ CPU TIME: 210.584518 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +N 7.000000 -1.410893 0.000000 0.000000 +N 7.000000 1.410893 0.000000 0.000000 +C 6.000000 -0.695926 1.128146 0.000000 +C 6.000000 -0.695926 -1.128146 0.000000 +C 6.000000 0.695926 1.128146 0.000000 +C 6.000000 0.695926 -1.128146 0.000000 +H 1.000000 -1.244806 2.057184 0.000000 +H 1.000000 -1.244806 -2.057184 0.000000 +H 1.000000 1.244806 2.057184 0.000000 +H 1.000000 1.244806 -2.057184 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0791 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 113.836784362793 MB + Number of AO integrals : 9730229 + cpu time : 559.171018000000 s + wall time : 4.60432481765747 s ( x 121.444737316445 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.150238 GB ] [ VIRT MEM : 8.992683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.262227 s ] [ CPU TIME: 603.181369 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.084373 GB ] [ VIRT MEM : 12.748535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.608213 s ] [ CPU TIME: 625.842390 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.084373 GB ] [ VIRT MEM : 12.748535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.608917 s ] [ CPU TIME: 625.938720 s ] <<<<< .. + + 13.63636 % in 3.31768798828125 s 277.981925964355 MB + Molecular integrals provided: + Size of MO map 284.365058898926 MB + Number of MO integrals: 14908530 + cpu time : 414.252935000000 s + wall time : 4.38346695899963 s ( x 94.5034920702444 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.928684 GB ] [ VIRT MEM : 9.793770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.696062 s ] [ CPU TIME: 1023.988877 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.928684 GB ] [ VIRT MEM : 9.793770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.760841 s ] [ CPU TIME: 1032.216777 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.928684 GB ] [ VIRT MEM : 9.793770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.825050 s ] [ CPU TIME: 1040.372164 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.928684 GB ] [ VIRT MEM : 9.793770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.825900 s ] [ CPU TIME: 1040.480391 s ] <<<<< .. + +* Dimension of the psi arrays 163840 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.933571 GB ] [ VIRT MEM : 9.798664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.832012 s ] [ CPU TIME: 1041.260457 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934776 GB ] [ VIRT MEM : 9.798664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.910147 s ] [ CPU TIME: 1042.448671 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.934776 GB ] [ VIRT MEM : 9.798664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.911130 s ] [ CPU TIME: 1042.448975 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.894138 GB ] [ VIRT MEM : 11.691250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.234047 s ] [ CPU TIME: 1080.694046 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.894138 GB ] [ VIRT MEM : 11.691250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.234758 s ] [ CPU TIME: 1080.756141 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.894138 GB ] [ VIRT MEM : 11.691250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.310476 s ] [ CPU TIME: 1084.478202 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.902851 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.525390 s ] [ CPU TIME: 1111.545682 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.902851 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.526430 s ] [ CPU TIME: 1111.682078 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.904568 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.656765 s ] [ CPU TIME: 1128.363535 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.904568 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.657902 s ] [ CPU TIME: 1128.508500 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.904568 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.658205 s ] [ CPU TIME: 1128.546381 s ] <<<<< .. + +* Nuclear repulsion energy 209.0820441706551 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.904568 GB ] [ VIRT MEM : 11.746735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.660214 s ] [ CPU TIME: 1128.802603 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.913757 GB ] [ VIRT MEM : 11.758259 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.887966 s ] [ CPU TIME: 1157.732585 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.758392 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.020346 s ] [ CPU TIME: 1244.600924 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.022282 s ] [ CPU TIME: 1244.765717 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.025139 s ] [ CPU TIME: 1245.127712 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.026246 s ] [ CPU TIME: 1245.273071 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.027019 s ] [ CPU TIME: 1245.374175 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.027822 s ] [ CPU TIME: 1245.475101 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.028666 s ] [ CPU TIME: 1245.583250 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.029598 s ] [ CPU TIME: 1245.702066 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.030416 s ] [ CPU TIME: 1245.806741 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.914406 GB ] [ VIRT MEM : 11.763287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.031306 s ] [ CPU TIME: 1245.917381 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 1.954056 GB ] [ VIRT MEM : 11.798489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.062136 s ] [ CPU TIME: 1249.752952 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.954056 GB ] [ VIRT MEM : 11.798489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.063187 s ] [ CPU TIME: 1249.890515 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.954056 GB ] [ VIRT MEM : 11.798489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.064443 s ] [ CPU TIME: 1250.050689 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.954220 GB ] [ VIRT MEM : 11.798489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.070577 s ] [ CPU TIME: 1250.829885 s ] <<<<< .. + +* Energy of state 1 -262.7000792511063 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.954376 GB ] [ VIRT MEM : 11.798676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.024507 s ] [ CPU TIME: 1376.147501 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.954376 GB ] [ VIRT MEM : 11.798676 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.025332 s ] [ CPU TIME: 1376.147913 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.954376 GB ] [ VIRT MEM : 11.798679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.028256 s ] [ CPU TIME: 1376.472555 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.954376 GB ] [ VIRT MEM : 11.798679 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.029349 s ] [ CPU TIME: 1376.615117 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.954567 GB ] [ VIRT MEM : 11.814617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.030352 s ] [ CPU TIME: 1376.739283 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.954784 GB ] [ VIRT MEM : 11.822067 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.031425 s ] [ CPU TIME: 1376.879063 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7000792511063 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 98 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.959255 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.700403 s ] [ CPU TIME: 1403.837547 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.959358 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.840882 s ] [ CPU TIME: 1403.976789 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.959358 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.841496 s ] [ CPU TIME: 1403.977052 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.959358 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.842355 s ] [ CPU TIME: 1403.977309 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.959358 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.846179 s ] [ CPU TIME: 1403.977550 s ] <<<<< .. + + Overlap of perturbed states: + 0.482026928947609 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4186632990252253E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.70007925 +# PT2 -1.04213577 0.00000000 +# rPT2 -0.70318275 0.00000000 +# +# E+PT2 -263.74221503 0.00000000 +# E+rPT2 -263.40326200 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.700079251106 + Variance = 2.77215785671911 +/- 0.000000000000000E+000 + PT norm = 0.694281591969432 +/- 0.000000000000000E+000 + PT2 = -1.04213577390730 +/- 0.000000000000000E+000 + rPT2 = -0.703182751643605 +/- 0.000000000000000E+000 + E+PT2 = -263.742215025014 +/- 0.000000000000000E+000 + E+rPT2 = -263.403262002750 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.959618 GB ] [ VIRT MEM : 11.829178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.301660 s ] [ CPU TIME: 1404.442511 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1031.95241285352 + Vee = 297.549090967071 + Vecp = 0.000000000000000E+000 + T = 262.621198464687 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.964760 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.455343 s ] [ CPU TIME: 1484.595915 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.964764 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.508653 s ] [ CPU TIME: 1491.358839 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.964794 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.793765 s ] [ CPU TIME: 1524.683799 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.964798 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.742414 s ] [ CPU TIME: 1610.691054 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.965462 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.767657 s ] [ CPU TIME: 1613.861566 s ] <<<<< .. + +* Energy of state 1 -262.7558502928216 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.966808 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.294460 s ] [ CPU TIME: 1772.992953 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 : 1.966896 GB ] [ VIRT MEM : 11.864334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.294959 s ] [ CPU TIME: 1773.058794 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7558502928216 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.392857809406751 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7426378541735962E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.75585029 +# PT2 -0.91743309 0.00000000 +# rPT2 -0.65866960 0.00000000 +# +# E+PT2 -263.67328338 0.00000000 +# E+rPT2 -263.41451989 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.755850292822 + Variance = 2.59629016056895 +/- 0.000000000000000E+000 + PT norm = 0.626783702250426 +/- 0.000000000000000E+000 + PT2 = -0.917433091194351 +/- 0.000000000000000E+000 + rPT2 = -0.658669596421408 +/- 0.000000000000000E+000 + E+PT2 = -263.673283384016 +/- 0.000000000000000E+000 + E+rPT2 = -263.414519889243 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.08151747094 + Vee = 297.499778924158 + Vecp = 0.000000000000000E+000 + T = 262.743844083307 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7032 -263.58110497 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.979691 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.480890 s ] [ CPU TIME: 1946.639915 s ] <<<<< .. + +* Energy of state 1 -262.8171339038686 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.979702 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.103578 s ] [ CPU TIME: 2122.127735 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 : 1.979702 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.104252 s ] [ CPU TIME: 2122.195130 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8171339038686 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.327273286759912 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1582528032137977 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.81713390 +# PT2 -0.80568197 0.00000000 +# rPT2 -0.60702040 0.00000000 +# +# E+PT2 -263.62281587 0.00000000 +# E+rPT2 -263.42415431 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.817133903869 + Variance = 2.40603441500080 +/- 0.000000000000000E+000 + PT norm = 0.572078042543071 +/- 0.000000000000000E+000 + PT2 = -0.805681966208719 +/- 0.000000000000000E+000 + rPT2 = -0.607020403594137 +/- 0.000000000000000E+000 + E+PT2 = -263.622815870077 +/- 0.000000000000000E+000 + E+rPT2 = -263.424154307463 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.12948693758 + Vee = 297.401724043261 + Vecp = 0.000000000000000E+000 + T = 262.828584819796 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6587 -263.53738528 + -0.7032 -263.55603017 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.981644 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.280070 s ] [ CPU TIME: 2305.159285 s ] <<<<< .. + +* Energy of state 1 -262.8865257418136 +* S^2 of state 1 0.1719213936388110E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.981796 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.030986 s ] [ CPU TIME: 2480.666852 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 16 +* Number of unique alpha determinants 16 + +.. >>>>> [ RES MEM : 1.981808 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.031797 s ] [ CPU TIME: 2480.742638 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8865257418136 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.256303844629816 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2503475447959247 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.88652574 +# PT2 -0.69037079 0.00000000 +# rPT2 -0.54952533 0.00000000 +# +# E+PT2 -263.57689653 0.00000000 +# E+rPT2 -263.43605107 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.719213936388110E-002 + E = -262.886525741814 + Variance = 2.21807716585144 +/- 0.000000000000000E+000 + PT norm = 0.506264599423875 +/- 0.000000000000000E+000 + PT2 = -0.690370787888217 +/- 0.000000000000000E+000 + rPT2 = -0.549525332457804 +/- 0.000000000000000E+000 + E+PT2 = -263.576896529702 +/- 0.000000000000000E+000 + E+rPT2 = -263.436051074271 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.16380972179 + Vee = 297.293753550013 + Vecp = 0.000000000000000E+000 + T = 262.901486259306 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6070 -263.54975777 + -0.6587 -263.54438225 + -0.7032 -263.55180621 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.982491 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.245697 s ] [ CPU TIME: 2670.043917 s ] <<<<< .. + +* Energy of state 1 -262.9373409104335 +* S^2 of state 1 0.5748624407575352E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.982555 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.176579 s ] [ CPU TIME: 2845.548067 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 28 +* Number of unique alpha determinants 28 + +.. >>>>> [ RES MEM : 1.982555 GB ] [ VIRT MEM : 11.872925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.178168 s ] [ CPU TIME: 2845.698823 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9373409104335 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.208738574343670 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3152493297232891 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.93734091 +# PT2 -0.61523142 0.00000000 +# rPT2 -0.50898633 0.00000000 +# +# E+PT2 -263.55257233 0.00000000 +# E+rPT2 -263.44632724 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 5.748624407575352E-002 + E = -262.937340910433 + Variance = 2.09637210042828 +/- 0.000000000000000E+000 + PT norm = 0.456879168209353 +/- 0.000000000000000E+000 + PT2 = -0.615231415986245 +/- 0.000000000000000E+000 + rPT2 = -0.508986334220622 +/- 0.000000000000000E+000 + E+PT2 = -263.552572326420 +/- 0.000000000000000E+000 + E+rPT2 = -263.446327244654 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.17495141406 + Vee = 297.214710344072 + Vecp = 0.000000000000000E+000 + T = 262.940855988902 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5495 -263.57534943 + -0.6070 -263.56036270 + -0.6587 -263.55294313 + -0.7032 -263.55559559 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.983688 GB ] [ VIRT MEM : 11.876186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.977040 s ] [ CPU TIME: 3022.573486 s ] <<<<< .. + +* Energy of state 1 -262.9850204006232 +* S^2 of state 1 0.4353717799795151E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.983818 GB ] [ VIRT MEM : 11.876316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.780527 s ] [ CPU TIME: 3157.790778 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 48 +* Number of unique alpha determinants 47 + +.. >>>>> [ RES MEM : 1.983818 GB ] [ VIRT MEM : 11.876316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.781432 s ] [ CPU TIME: 3157.886954 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9850204006232 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.180973464130346 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3746077486501069 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.98502040 +# PT2 -0.55600609 0.00000000 +# rPT2 -0.47080320 0.00000000 +# +# E+PT2 -263.54102649 0.00000000 +# E+rPT2 -263.45582360 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 4.353717799795151E-002 + E = -262.985020400623 + Variance = 1.96552937392907 +/- 0.000000000000000E+000 + PT norm = 0.425409760266905 +/- 0.000000000000000E+000 + PT2 = -0.556006090336231 +/- 0.000000000000000E+000 + rPT2 = -0.470803203648328 +/- 0.000000000000000E+000 + E+PT2 = -263.541026490959 +/- 0.000000000000000E+000 + E+rPT2 = -263.455823604272 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.16551428294 + Vee = 297.147235937128 + Vecp = 0.000000000000000E+000 + T = 262.951213774529 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5090 -263.57291501 + -0.5495 -263.57411810 + -0.6070 -263.56513432 + -0.6587 -263.55837907 + -0.7032 -263.55899367 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.992458 GB ] [ VIRT MEM : 11.881077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.275832 s ] [ CPU TIME: 3364.915779 s ] <<<<< .. + +* Energy of state 1 -263.0362066436360 +* S^2 of state 1 0.2906132518816175E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.992535 GB ] [ VIRT MEM : 11.881077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.495345 s ] [ CPU TIME: 3505.962830 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 82 +* Number of unique alpha determinants 82 + +.. >>>>> [ RES MEM : 1.992535 GB ] [ VIRT MEM : 11.881077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.496383 s ] [ CPU TIME: 3506.050500 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0362066436360 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.151519310581429 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4373955868176410 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.03620664 +# PT2 -0.49351385 0.00000000 +# rPT2 -0.42857627 0.00000000 +# +# E+PT2 -263.52972050 0.00000000 +# E+rPT2 -263.46478292 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 2.906132518816175E-002 + E = -263.036206643636 + Variance = 1.82590472412402 +/- 0.000000000000000E+000 + PT norm = 0.389254814461465 +/- 0.000000000000000E+000 + PT2 = -0.493513854207730 +/- 0.000000000000000E+000 + rPT2 = -0.428576272818684 +/- 0.000000000000000E+000 + E+PT2 = -263.529720497844 +/- 0.000000000000000E+000 + E+rPT2 = -263.464782916455 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.14758310813 + Vee = 297.065492155496 + Vecp = 0.000000000000000E+000 + T = 262.963840138345 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4708 -263.55571419 + -0.5090 -263.56325042 + -0.5495 -263.56747264 + -0.6070 -263.56412304 + -0.6587 -263.55962227 + -0.7032 -263.55980823 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.003651 GB ] [ VIRT MEM : 11.885178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.648401 s ] [ CPU TIME: 3776.842548 s ] <<<<< .. + +* Energy of state 1 -263.0851363986083 +* S^2 of state 1 0.3461019384716969E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.003689 GB ] [ VIRT MEM : 11.885178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 110.151539 s ] [ CPU TIME: 3930.748563 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 133 +* Number of unique alpha determinants 134 + +.. >>>>> [ RES MEM : 2.003689 GB ] [ VIRT MEM : 11.885178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 110.152442 s ] [ CPU TIME: 3930.844068 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0851363986083 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.126892356410258 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4966854774174472 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.08513640 +# PT2 -0.43636147 0.00000000 +# rPT2 -0.38722552 0.00000000 +# +# E+PT2 -263.52149787 0.00000000 +# E+rPT2 -263.47236191 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 3.461019384716969E-002 + E = -263.085136398608 + Variance = 1.68753367730016 +/- 0.000000000000000E+000 + PT norm = 0.356219534009939 +/- 0.000000000000000E+000 + PT2 = -0.436361473786749 +/- 0.000000000000000E+000 + rPT2 = -0.387225515644447 +/- 0.000000000000000E+000 + E+PT2 = -263.521497872395 +/- 0.000000000000000E+000 + E+rPT2 = -263.472361914253 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.15581696282 + Vee = 296.999481874520 + Vecp = 0.000000000000000E+000 + T = 262.989154519040 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4286 -263.54333477 + -0.4708 -263.54920870 + -0.5090 -263.55561600 + -0.5495 -263.56044782 + -0.6070 -263.56030562 + -0.6587 -263.55797371 + -0.7032 -263.55843335 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.016560 GB ] [ VIRT MEM : 11.894516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.408884 s ] [ CPU TIME: 4313.181519 s ] <<<<< .. + +* Energy of state 1 -263.1383858637548 +* S^2 of state 1 0.2818659411047873E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.016560 GB ] [ VIRT MEM : 11.894516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.480430 s ] [ CPU TIME: 4488.580517 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 225 +* Number of unique alpha determinants 225 + +.. >>>>> [ RES MEM : 2.016560 GB ] [ VIRT MEM : 11.894516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.481710 s ] [ CPU TIME: 4488.718142 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.1383858637548 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.103652243936782 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5578695515531359 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.13838586 +# PT2 -0.38081445 0.00000000 +# rPT2 -0.34504932 0.00000000 +# +# E+PT2 -263.51920032 0.00000000 +# E+rPT2 -263.48343518 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.818659411047873E-002 + E = -263.138385863755 + Variance = 1.55153508453722 +/- 0.000000000000000E+000 + PT norm = 0.321950685566567 +/- 0.000000000000000E+000 + PT2 = -0.380814453385592 +/- 0.000000000000000E+000 + rPT2 = -0.345049317371211 +/- 0.000000000000000E+000 + E+PT2 = -263.519200317140 +/- 0.000000000000000E+000 + E+rPT2 = -263.483435181126 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.15410986715 + Vee = 296.923260511602 + Vecp = 0.000000000000000E+000 + T = 263.010419321142 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3872 -263.57402711 + -0.4286 -263.55998642 + -0.4708 -263.55722045 + -0.5090 -263.55895292 + -0.5495 -263.56134456 + -0.6070 -263.56101860 + -0.6587 -263.55913361 + =========== =================== + +* Number of unique alpha determinants 420 +* Number of unique beta determinants 420 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.030674 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.257511 s ] [ CPU TIME: 4993.009431 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.030674 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.293417 s ] [ CPU TIME: 4997.573411 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.030674 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.342494 s ] [ CPU TIME: 5003.807920 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.030674 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.397534 s ] [ CPU TIME: 5010.797887 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.030674 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.397878 s ] [ CPU TIME: 5010.842573 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) 0.4141021519899368E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.1383858638 0.028187 0.163E-01 + 1 -263.1919751739 0.023025 0.185E-03 + 2 -263.1924650646 0.021986 0.393E-05 + 3 -263.1924766054 0.021830 0.804E-07 + 4 -263.1924768564 0.021814 0.163E-08 + 5 -263.1924768626 0.021815 0.511E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.032001 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.413032 s ] [ CPU TIME: 5012.775496 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.032001 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.413321 s ] [ CPU TIME: 5012.812919 s ] <<<<< .. + +* Energy of state 1 -263.1924768626131 +* S^2 of state 1 0.2181544144726207E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.032017 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.817432 s ] [ CPU TIME: 5188.344155 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.032017 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.824920 s ] [ CPU TIME: 5188.459591 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.1924768626131 + +.. >>>>> [ RES MEM : 2.032040 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.828600 s ] [ CPU TIME: 5188.935746 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + +.. >>>>> [ RES MEM : 2.032040 GB ] [ VIRT MEM : 11.894527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.835082 s ] [ CPU TIME: 5189.762618 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) 0.3493653088808060E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.520222 0.173E-03 1.400198 0.271E-02 0.085146 0.439E-04 1.6781 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.508025255148650E-002 + ------- + +.. >>>>> [ RES MEM : 2.057323 GB ] [ VIRT MEM : 11.939236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.088707 s ] [ CPU TIME: 5456.184047 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.057323 GB ] [ VIRT MEM : 11.939236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.094887 s ] [ CPU TIME: 5456.554878 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6185778413311995 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.19247686 +# PT2 -0.32748837 0.00025969 +# rPT2 -0.30181027 0.00023933 +# +# E+PT2 -263.51996523 0.00025969 +# E+rPT2 -263.49428713 0.00023933 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 2.181544144726207E-002 + E = -263.192476862613 + Variance = 1.39957341964998 +/- 2.282992776125330E-003 + PT norm = 0.291685194261701 +/- 6.360917708017570E-005 + PT2 = -0.327488366579716 +/- 2.596874072699214E-004 + rPT2 = -0.301810272382758 +/- 2.393255306778329E-004 + E+PT2 = -263.519965229193 +/- 2.596874072699214E-004 + E+rPT2 = -263.494287134996 +/- 2.393255306778329E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.15632663039 + Vee = 296.840072729983 + Vecp = 0.000000000000000E+000 + T = 263.041732867139 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3450 -263.57003421 + -0.3872 -263.57183284 + -0.4286 -263.56496454 + -0.4708 -263.56185814 + -0.5090 -263.56194139 + -0.5495 -263.56299388 + -0.6070 -263.56241192 + =========== =================== + +* Number of unique alpha determinants 745 +* Number of unique beta determinants 745 + +.. >>>>> [ RES MEM : 2.057716 GB ] [ VIRT MEM : 11.939236 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147.285791 s ] [ CPU TIME: 5593.006935 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) 0.7639832794666290E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.1924768626 0.021815 0.163E-01 + 1 -263.2461414027 0.016619 0.271E-03 + 2 -263.2467725249 0.016379 0.781E-05 + 3 -263.2467923158 0.016302 0.245E-06 + 4 -263.2467930451 0.016290 0.670E-08 + 5 -263.2467930696 0.016292 0.184E-09 + 6 -263.2467930702 0.016292 0.465E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.049431 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147.304669 s ] [ CPU TIME: 5595.422864 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.049431 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 147.304921 s ] [ CPU TIME: 5595.459434 s ] <<<<< .. + +* Energy of state 1 -263.2467930702241 +* S^2 of state 1 0.1629232669616621E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.049706 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.354043 s ] [ CPU TIME: 5771.179417 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 68 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.049706 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.360905 s ] [ CPU TIME: 5771.339361 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.2467930702241 + +.. >>>>> [ RES MEM : 2.049763 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.363889 s ] [ CPU TIME: 5771.722859 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 68 + +.. >>>>> [ RES MEM : 2.049763 GB ] [ VIRT MEM : 11.935577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.369025 s ] [ CPU TIME: 5772.377489 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) 0.5949058085680008E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.524547 0.561E-03 1.258161 0.510E-02 0.068058 0.518E-04 2.7025 + 14 -263.524333 0.177E-03 1.255826 0.134E-02 0.068045 0.284E-04 3.7283 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.804011181043694E-002 + ------- + +.. >>>>> [ RES MEM : 2.095135 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.839928 s ] [ CPU TIME: 6312.364189 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 68 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.095135 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.845554 s ] [ CPU TIME: 6312.426281 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6766336798803834 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.24679307 +# PT2 -0.27755795 0.00013744 +# rPT2 -0.25987596 0.00012868 +# +# E+PT2 -263.52435102 0.00013744 +# E+rPT2 -263.50666903 0.00012868 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.629232669616621E-002 + E = -263.246793070224 + Variance = 1.25626914038654 +/- 1.101620945705932E-003 + PT norm = 0.260844995755021 +/- 3.948232473788574E-005 + PT2 = -0.277557945525602 +/- 1.374373164145750E-004 + rPT2 = -0.259875956395601 +/- 1.286817928416609E-004 + E+PT2 = -263.524351015750 +/- 1.374373164145750E-004 + E+rPT2 = -263.506669026620 +/- 1.286817928416609E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.15726839883 + Vee = 296.760342716161 + Vecp = 0.000000000000000E+000 + T = 263.068088441795 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3018 -263.58340227 + -0.3450 -263.57721030 + -0.3872 -263.57571561 + -0.4286 -263.57045737 + -0.4708 -263.56714896 + -0.5090 -263.56620847 + -0.5495 -263.56624794 + =========== =================== + +* Number of unique alpha determinants 1230 +* Number of unique beta determinants 1231 + +.. >>>>> [ RES MEM : 2.099941 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.057330 s ] [ CPU TIME: 6465.629114 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) 0.1377663016319275E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2467930702 0.016292 0.146E-01 + 1 -263.2979449520 0.015509 0.205E-03 + 2 -263.2985131384 0.015630 0.620E-05 + 3 -263.2985308388 0.015701 0.293E-06 + 4 -263.2985316254 0.015717 0.123E-07 + 5 -263.2985316582 0.015724 0.451E-09 + 6 -263.2985316594 0.015724 0.141E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.105202 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.092808 s ] [ CPU TIME: 6470.170483 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.105202 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165.093070 s ] [ CPU TIME: 6470.207468 s ] <<<<< .. + +* Energy of state 1 -263.2985316593752 +* S^2 of state 1 0.1572417102572362E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.105488 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.546692 s ] [ CPU TIME: 6646.094401 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 79 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.105629 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.553130 s ] [ CPU TIME: 6646.370925 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.2985316593752 + +.. >>>>> [ RES MEM : 2.105751 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.556312 s ] [ CPU TIME: 6646.783007 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 79 + +.. >>>>> [ RES MEM : 2.105751 GB ] [ VIRT MEM : 11.971737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.560361 s ] [ CPU TIME: 6647.297876 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) 0.1085981741547584 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.531194 0.758E-03 1.122348 0.833E-02 0.053535 0.665E-04 4.7589 + 21 -263.531838 0.147E-03 1.126370 0.152E-02 0.053621 0.285E-04 5.8348 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.362685044896911E-002 + ------- + +.. >>>>> [ RES MEM : 2.203499 GB ] [ VIRT MEM : 12.057903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181.006038 s ] [ CPU TIME: 7455.200492 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 79 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.203499 GB ] [ VIRT MEM : 12.057903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181.011149 s ] [ CPU TIME: 7455.477794 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7289419449405279 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.29853166 +# PT2 -0.23332060 0.00015315 +# rPT2 -0.22144519 0.00014536 +# +# E+PT2 -263.53185226 0.00015315 +# E+rPT2 -263.51997685 0.00014536 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.572417102572362E-002 + E = -263.298531659375 + Variance = 1.12629545288494 +/- 1.598872048216935E-003 + PT norm = 0.231574718933154 +/- 5.133870247359003E-005 + PT2 = -0.233320596659563 +/- 1.531531403158788E-004 + rPT2 = -0.221445188645431 +/- 1.453580461152993E-004 + E+PT2 = -263.531852256035 +/- 1.531531403158788E-004 + E+rPT2 = -263.519976848021 +/- 1.453580461152993E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.15148743317 + Vee = 296.680810822302 + Vecp = 0.000000000000000E+000 + T = 263.090100780841 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2599 -263.59665898 + -0.3018 -263.59032711 + -0.3450 -263.58430952 + -0.3872 -263.58138928 + -0.4286 -263.57660697 + -0.4708 -263.57311258 + -0.5090 -263.57148017 + =========== =================== + +* Number of unique alpha determinants 2233 +* Number of unique beta determinants 2233 + +.. >>>>> [ RES MEM : 2.204338 GB ] [ VIRT MEM : 12.057903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.449278 s ] [ CPU TIME: 7610.433136 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) 0.2620769292116165E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2985316594 0.015724 0.130E-01 + 1 -263.3452951007 0.011682 0.196E-03 + 2 -263.3458985739 0.011474 0.816E-05 + 3 -263.3459224430 0.011429 0.508E-06 + 4 -263.3459238862 0.011405 0.330E-07 + 5 -263.3459239792 0.011402 0.176E-08 + 6 -263.3459239846 0.011402 0.108E-09 + 7 -263.3459239849 0.011402 0.441E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.212078 GB ] [ VIRT MEM : 12.070145 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.522864 s ] [ CPU TIME: 7619.851525 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.209415 GB ] [ VIRT MEM : 12.065250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 186.523596 s ] [ CPU TIME: 7619.948641 s ] <<<<< .. + +* Energy of state 1 -263.3459239848930 +* S^2 of state 1 0.1140162672973835E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.208168 GB ] [ VIRT MEM : 12.062798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.493939 s ] [ CPU TIME: 7796.715178 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 89 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.208168 GB ] [ VIRT MEM : 12.062798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.501717 s ] [ CPU TIME: 7797.255396 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.3459239848930 + +.. >>>>> [ RES MEM : 2.204121 GB ] [ VIRT MEM : 12.061226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.507898 s ] [ CPU TIME: 7798.048386 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 89 + +.. >>>>> [ RES MEM : 2.204121 GB ] [ VIRT MEM : 12.061226 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195.510899 s ] [ CPU TIME: 7798.432007 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10559 +* Number of fragmented tasks 319 +* Number of threads for PT2 128 +* Memory (Gb) 0.2068793207406998 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.540028 0.955E-03 1.003879 0.543E-02 0.041394 0.167E-03 4.8617 + 13 -263.540234 0.264E-03 1.006586 0.147E-02 0.041385 0.542E-04 5.8680 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.138421536295921E-002 + ------- + +.. >>>>> [ RES MEM : 2.456070 GB ] [ VIRT MEM : 12.308342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202.068610 s ] [ CPU TIME: 8607.915322 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 89 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.456070 GB ] [ VIRT MEM : 12.308342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202.071469 s ] [ CPU TIME: 8607.960518 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7751190216898232 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.34592398 +# PT2 -0.19424397 0.00023260 +# rPT2 -0.18652479 0.00022335 +# +# E+PT2 -263.54016796 0.00023260 +# E+rPT2 -263.53244878 0.00022335 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.140162672973835E-002 + E = -263.345923984893 + Variance = 1.00578340521960 +/- 1.460311517015848E-003 + PT norm = 0.203431107166429 +/- 1.205160141726082E-004 + PT2 = -0.194243972845339 +/- 2.325955549350177E-004 + rPT2 = -0.186524790735029 +/- 2.233522954387684E-004 + E+PT2 = -263.540167957738 +/- 2.325955549350177E-004 + E+rPT2 = -263.532448775628 +/- 2.233522954387684E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.13331611058 + Vee = 296.603785514760 + Vecp = 0.000000000000000E+000 + T = 263.101562440270 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2214 -263.59906668 + -0.2599 -263.59791858 + -0.3018 -263.59381979 + -0.3450 -263.58897392 + -0.3872 -263.58591108 + -0.4286 -263.58166785 + -0.4708 -263.57828248 + =========== =================== + +* Number of unique alpha determinants 4182 +* Number of unique beta determinants 4182 + +.. >>>>> [ RES MEM : 2.457836 GB ] [ VIRT MEM : 12.308342 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.576385 s ] [ CPU TIME: 8766.101141 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) 0.5078112706542015E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3459239849 0.011402 0.101E-01 + 1 -263.3841632127 0.008590 0.172E-03 + 2 -263.3846952190 0.008557 0.739E-05 + 3 -263.3847167547 0.008580 0.375E-06 + 4 -263.3847179146 0.008575 0.207E-07 + 5 -263.3847179784 0.008576 0.128E-08 + 6 -263.3847179824 0.008576 0.746E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.471489 GB ] [ VIRT MEM : 12.333752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.697347 s ] [ CPU TIME: 8781.583927 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.469051 GB ] [ VIRT MEM : 12.328857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.698025 s ] [ CPU TIME: 8781.675086 s ] <<<<< .. + +* Energy of state 1 -263.3847179823500 +* S^2 of state 1 0.8576033596337282E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.470295 GB ] [ VIRT MEM : 12.332767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 212.321534 s ] [ CPU TIME: 8939.407105 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 98 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.469433 GB ] [ VIRT MEM : 12.328857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 212.330552 s ] [ CPU TIME: 8940.287901 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.3847179823500 + +.. >>>>> [ RES MEM : 2.471149 GB ] [ VIRT MEM : 12.332516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 212.336861 s ] [ CPU TIME: 8941.095848 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 98 + +.. >>>>> [ RES MEM : 2.467590 GB ] [ VIRT MEM : 12.328857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 212.339452 s ] [ CPU TIME: 8941.428143 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21174 +* Number of fragmented tasks 347 +* Number of threads for PT2 128 +* Memory (Gb) 0.4033749684691429 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.548336 0.132E-02 0.905502 0.107E-01 0.032292 0.161E-03 6.3274 + 11 -263.547043 0.539E-03 0.898623 0.435E-02 0.032039 0.826E-04 7.3841 + 14 -263.547048 0.355E-03 0.898647 0.265E-02 0.032043 0.648E-04 8.4426 + 19 -263.547291 0.278E-03 0.899881 0.193E-02 0.032090 0.505E-04 9.8556 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.210072004707844E-002 + ------- + +.. >>>>> [ RES MEM : 2.778660 GB ] [ VIRT MEM : 12.625893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 223.414196 s ] [ CPU TIME: 10277.888714 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 98 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.778660 GB ] [ VIRT MEM : 12.625893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 223.416133 s ] [ CPU TIME: 10277.896269 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8121746364773024 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.38471798 +# PT2 -0.16271391 0.00024238 +# rPT2 -0.15765313 0.00023484 +# +# E+PT2 -263.54743189 0.00024238 +# E+rPT2 -263.54237111 0.00023484 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 8.576033596337282E-003 + E = -263.384717982350 + Variance = 0.901329065336160 +/- 1.856855144947355E-003 + PT norm = 0.179166738115864 +/- 1.229562508309908E-004 + PT2 = -0.162713907091438 +/- 2.423784403752102E-004 + rPT2 = -0.157653128159833 +/- 2.348399101631809E-004 + E+PT2 = -263.547431889441 +/- 2.423784403752102E-004 + E+rPT2 = -263.542371110510 +/- 2.348399101631809E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.22649311257 + Vee = 296.602169938640 + Vecp = 0.000000000000000E+000 + T = 263.157561020927 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1865 -263.59655182 + -0.2214 -263.59782611 + -0.2599 -263.59761793 + -0.3018 -263.59502964 + -0.3450 -263.59136288 + -0.3872 -263.58866859 + -0.4286 -263.58504825 + =========== =================== + +* Number of unique alpha determinants 7861 +* Number of unique beta determinants 7862 + +.. >>>>> [ RES MEM : 2.783737 GB ] [ VIRT MEM : 12.625893 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 224.220277 s ] [ CPU TIME: 10350.540055 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) 0.9878372773528099E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3847179824 0.008576 0.717E-02 + 1 -263.4140349001 0.006776 0.206E-03 + 2 -263.4145087787 0.006718 0.131E-04 + 3 -263.4145457116 0.006773 0.830E-06 + 4 -263.4145483058 0.006782 0.662E-07 + 5 -263.4145485024 0.006789 0.513E-08 + 6 -263.4145485181 0.006792 0.388E-09 + 7 -263.4145485192 0.006792 0.253E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.814312 GB ] [ VIRT MEM : 12.676197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 224.554773 s ] [ CPU TIME: 10393.356565 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.797836 GB ] [ VIRT MEM : 12.645916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 224.557406 s ] [ CPU TIME: 10393.697478 s ] <<<<< .. + +* Energy of state 1 -263.4145485192171 +* S^2 of state 1 0.6792181077947027E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.798206 GB ] [ VIRT MEM : 12.645916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229.986320 s ] [ CPU TIME: 10571.952695 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.798206 GB ] [ VIRT MEM : 12.645916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230.000861 s ] [ CPU TIME: 10573.535111 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.4145485192171 + +.. >>>>> [ RES MEM : 2.798931 GB ] [ VIRT MEM : 12.645916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230.011488 s ] [ CPU TIME: 10574.894901 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.798931 GB ] [ VIRT MEM : 12.645916 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230.013360 s ] [ CPU TIME: 10575.135925 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 47347 +* Number of fragmented tasks 5292 +* Number of threads for PT2 128 +* Memory (Gb) 0.7963657870888710 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.554005 0.113E-02 0.814989 0.119E-01 0.025842 0.715E-04 6.6141 + 7 -263.554301 0.804E-03 0.819396 0.754E-02 0.025831 0.104E-03 8.0568 + 9 -263.553521 0.837E-03 0.812283 0.783E-02 0.025755 0.958E-04 9.4053 + 12 -263.553765 0.630E-03 0.813240 0.563E-02 0.025808 0.804E-04 10.5612 + 15 -263.553666 0.519E-03 0.813014 0.482E-02 0.025780 0.602E-04 11.9478 + 19 -263.553283 0.432E-03 0.811229 0.385E-02 0.025705 0.581E-04 13.3353 + 22 -263.553062 0.390E-03 0.809730 0.339E-02 0.025673 0.534E-04 14.3751 + 25 -263.553022 0.358E-03 0.809436 0.312E-02 0.025668 0.495E-04 15.3898 + 28 -263.552991 0.315E-03 0.808630 0.269E-02 0.025677 0.441E-04 16.6629 + 30 -263.553052 0.292E-03 0.809415 0.249E-02 0.025677 0.411E-04 17.7618 + 33 -263.553040 0.272E-03 0.809230 0.223E-02 0.025676 0.381E-04 18.8064 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.566638263426609E-002 + ------- + +.. >>>>> [ RES MEM : 3.457676 GB ] [ VIRT MEM : 13.298019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249.647044 s ] [ CPU TIME: 13059.016526 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.457676 GB ] [ VIRT MEM : 13.298019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249.649852 s ] [ CPU TIME: 13059.089740 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8405821059241227 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.41454852 +# PT2 -0.13840790 0.00027703 +# rPT2 -0.13494437 0.00027010 +# +# E+PT2 -263.55295642 0.00027703 +# E+rPT2 -263.54949289 0.00027010 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.792181077947027E-003 + E = -263.414548519217 + Variance = 0.808522506322992 +/- 2.276098299833237E-003 + PT norm = 0.160207311425746 +/- 1.194875416279808E-004 + PT2 = -0.138407902461970 +/- 2.770307515129668E-004 + rPT2 = -0.134944368661563 +/- 2.700983050662693E-004 + E+PT2 = -263.552956421679 +/- 2.770307515129668E-004 + E+rPT2 = -263.549492887879 +/- 2.700983050662693E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.22100829110 + Vee = 296.538742878298 + Vecp = 0.000000000000000E+000 + T = 263.185672722930 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1577 -263.59181329 + -0.1865 -263.59430471 + -0.2214 -263.59602818 + -0.2599 -263.59646846 + -0.3018 -263.59491304 + -0.3450 -263.59220361 + -0.3872 -263.58999214 + =========== =================== + +* Number of unique alpha determinants 14426 +* Number of unique beta determinants 14426 + +.. >>>>> [ RES MEM : 3.463768 GB ] [ VIRT MEM : 13.298019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.054628 s ] [ CPU TIME: 13228.453927 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) 0.1906107775866985 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4145485192 0.006792 0.518E-02 + 1 -263.4377496410 0.005654 0.109E-03 + 2 -263.4380809317 0.005558 0.699E-05 + 3 -263.4381020832 0.005561 0.497E-06 + 4 -263.4381036977 0.005552 0.392E-07 + 5 -263.4381038239 0.005551 0.346E-08 + 6 -263.4381038349 0.005551 0.351E-09 + 7 -263.4381038359 0.005551 0.330E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.543022 GB ] [ VIRT MEM : 13.397152 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.985874 s ] [ CPU TIME: 13347.355998 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.510071 GB ] [ VIRT MEM : 13.337574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253.990594 s ] [ CPU TIME: 13347.962036 s ] <<<<< .. + +* Energy of state 1 -263.4381038359100 +* S^2 of state 1 0.5551043494883090E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.468781 GB ] [ VIRT MEM : 13.298019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.804108 s ] [ CPU TIME: 13527.377213 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.468781 GB ] [ VIRT MEM : 13.298019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.835282 s ] [ CPU TIME: 13531.065683 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.4381038359100 + +.. >>>>> [ RES MEM : 3.480270 GB ] [ VIRT MEM : 13.307808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.858883 s ] [ CPU TIME: 13534.086564 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.480270 GB ] [ VIRT MEM : 13.307808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 261.860915 s ] [ CPU TIME: 13534.347333 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 96656 +* Number of fragmented tasks 6255 +* Number of threads for PT2 128 +* Memory (Gb) 1.582347305119038 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.559321 0.779E-03 0.737222 0.531E-02 0.021415 0.249E-03 9.3356 + 4 -263.559981 0.909E-03 0.741829 0.603E-02 0.021503 0.197E-03 10.8159 + 5 -263.559638 0.766E-03 0.737185 0.647E-02 0.021498 0.149E-03 12.2579 + 6 -263.559939 0.699E-03 0.740672 0.610E-02 0.021517 0.120E-03 13.6070 + 7 -263.559495 0.768E-03 0.737152 0.652E-02 0.021458 0.116E-03 14.7907 + 8 -263.559729 0.719E-03 0.738162 0.583E-02 0.021508 0.114E-03 16.1564 + 10 -263.560028 0.794E-03 0.741064 0.626E-02 0.021536 0.115E-03 17.5768 + 12 -263.560107 0.703E-03 0.742552 0.569E-02 0.021528 0.992E-04 18.9992 + 14 -263.559744 0.657E-03 0.739512 0.541E-02 0.021488 0.889E-04 20.4257 + 17 -263.559111 0.557E-03 0.735197 0.440E-02 0.021393 0.823E-04 21.7765 + 19 -263.559162 0.499E-03 0.736556 0.408E-02 0.021381 0.732E-04 23.5817 + 21 -263.559254 0.486E-03 0.737525 0.402E-02 0.021389 0.697E-04 24.8859 + 24 -263.559034 0.446E-03 0.736520 0.361E-02 0.021346 0.657E-04 26.4604 + 27 -263.558943 0.440E-03 0.735995 0.349E-02 0.021331 0.651E-04 28.1792 + 28 -263.559081 0.447E-03 0.736952 0.350E-02 0.021352 0.664E-04 29.2153 + 30 -263.559022 0.414E-03 0.735878 0.314E-02 0.021357 0.623E-04 30.8238 + 32 -263.558993 0.409E-03 0.735341 0.318E-02 0.021360 0.594E-04 32.0218 + 34 -263.559136 0.406E-03 0.736586 0.317E-02 0.021376 0.585E-04 33.3109 + 37 -263.559141 0.376E-03 0.736459 0.293E-02 0.021382 0.544E-04 34.5048 + 40 -263.559112 0.348E-03 0.735962 0.275E-02 0.021384 0.503E-04 35.6425 + 42 -263.559100 0.333E-03 0.735730 0.263E-02 0.021384 0.479E-04 37.1017 + 45 -263.559073 0.325E-03 0.735500 0.252E-02 0.021380 0.473E-04 38.4879 + 48 -263.558994 0.317E-03 0.735197 0.244E-02 0.021363 0.461E-04 39.5652 + 51 -263.559209 0.307E-03 0.737101 0.233E-02 0.021387 0.453E-04 40.8469 + 54 -263.559113 0.295E-03 0.736181 0.225E-02 0.021378 0.431E-04 41.8612 + 58 -263.559090 0.288E-03 0.736386 0.221E-02 0.021368 0.419E-04 43.0449 + 62 -263.559109 0.262E-03 0.736348 0.204E-02 0.021374 0.377E-04 44.2028 + 68 -263.559098 0.253E-03 0.736097 0.193E-02 0.021375 0.365E-04 45.5372 + 71 -263.559133 0.241E-03 0.736565 0.184E-02 0.021375 0.349E-04 46.8089 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.138209455902281E-002 + ------- + +.. >>>>> [ RES MEM : 4.683399 GB ] [ VIRT MEM : 14.570137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 309.988681 s ] [ CPU TIME: 19632.199348 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.683399 GB ] [ VIRT MEM : 14.570137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 309.991694 s ] [ CPU TIME: 19632.208285 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8611357230211583 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.43810384 +# PT2 -0.12107358 0.00023745 +# rPT2 -0.11853897 0.00023248 +# +# E+PT2 -263.55917742 0.00023745 +# E+rPT2 -263.55664281 0.00023248 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 5.551043494883090E-003 + E = -263.438103835910 + Variance = 0.736871090559602 +/- 1.823186079797995E-003 + PT norm = 0.146226176039117 +/- 1.165658004383442E-004 + PT2 = -0.121073582807898 +/- 2.374487222710001E-004 + rPT2 = -0.118538971314326 +/- 2.324778587131171E-004 + E+PT2 = -263.559177418718 +/- 2.374487222710001E-004 + E+rPT2 = -263.556642807224 +/- 2.324778587131171E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.18514020754 + Vee = 296.469242553241 + Vecp = 0.000000000000000E+000 + T = 263.195749647737 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1349 -263.60830532 + -0.1577 -263.59907205 + -0.1865 -263.59748975 + -0.2214 -263.59757717 + -0.2599 -263.59746691 + -0.3018 -263.59603333 + -0.3450 -263.59367635 + =========== =================== + +* Number of unique alpha determinants 25184 +* Number of unique beta determinants 25184 + +.. >>>>> [ RES MEM : 4.699146 GB ] [ VIRT MEM : 14.570137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 332.040044 s ] [ CPU TIME: 19854.112716 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) 0.3618249036371708 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4381038359 0.005551 0.401E-02 + 1 -263.4573471806 0.005277 0.201E-03 + 2 -263.4576750624 0.005218 0.995E-05 + 3 -263.4577067587 0.005251 0.964E-06 + 4 -263.4577100159 0.005247 0.103E-06 + 5 -263.4577103545 0.005244 0.116E-07 + 6 -263.4577103924 0.005243 0.140E-08 + 7 -263.4577103966 0.005243 0.165E-09 + 8 -263.4577103971 0.005243 0.171E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.849731 GB ] [ VIRT MEM : 14.766926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 486.713212 s ] [ CPU TIME: 20289.588527 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.776501 GB ] [ VIRT MEM : 14.648754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 486.724011 s ] [ CPU TIME: 20290.975069 s ] <<<<< .. + +* Energy of state 1 -263.4577103971287 +* S^2 of state 1 0.5242602892976777E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.691654 GB ] [ VIRT MEM : 14.570137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.109688 s ] [ CPU TIME: 20439.496117 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.694702 GB ] [ VIRT MEM : 14.571369 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.204910 s ] [ CPU TIME: 20451.682755 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.4577103971287 + +.. >>>>> [ RES MEM : 4.717091 GB ] [ VIRT MEM : 14.591885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.257851 s ] [ CPU TIME: 20458.457576 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.717091 GB ] [ VIRT MEM : 14.591885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 492.260270 s ] [ CPU TIME: 20458.765721 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 189898 +* Number of fragmented tasks 7074 +* Number of threads for PT2 128 +* Memory (Gb) 3.154310341179371 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.562171 0.452E-03 0.651663 0.364E-02 0.017875 0.163E-03 33.4648 + 4 -263.563079 0.104E-02 0.656499 0.586E-02 0.018047 0.223E-03 38.4259 + 5 -263.563198 0.781E-03 0.656944 0.435E-02 0.018076 0.173E-03 42.9327 + 6 -263.563292 0.632E-03 0.658095 0.304E-02 0.018077 0.140E-03 47.8598 + 7 -263.563579 0.578E-03 0.661425 0.424E-02 0.018095 0.118E-03 51.1665 + 8 -263.563661 0.547E-03 0.663381 0.436E-02 0.018080 0.105E-03 55.6352 + 9 -263.563395 0.532E-03 0.662200 0.412E-02 0.018028 0.998E-04 59.2308 + 10 -263.563424 0.500E-03 0.662822 0.381E-02 0.018026 0.928E-04 60.9460 + 12 -263.563363 0.413E-03 0.663257 0.321E-02 0.017994 0.822E-04 64.7403 + 13 -263.563041 0.506E-03 0.661117 0.377E-02 0.017944 0.908E-04 66.6713 + 14 -263.563262 0.519E-03 0.663202 0.391E-02 0.017966 0.873E-04 69.6552 + 15 -263.563128 0.479E-03 0.661917 0.375E-02 0.017949 0.815E-04 71.3430 + 17 -263.563352 0.555E-03 0.663676 0.415E-02 0.017978 0.888E-04 73.1080 + 18 -263.563574 0.532E-03 0.664391 0.375E-02 0.018028 0.919E-04 74.9616 + 19 -263.563507 0.501E-03 0.664195 0.347E-02 0.018012 0.882E-04 78.6255 + 20 -263.563339 0.505E-03 0.663422 0.339E-02 0.017977 0.908E-04 81.1465 + 22 -263.563492 0.522E-03 0.663777 0.333E-02 0.018016 0.949E-04 83.3074 + 23 -263.563550 0.500E-03 0.664676 0.326E-02 0.018016 0.912E-04 84.6655 + 24 -263.563662 0.492E-03 0.665604 0.326E-02 0.018029 0.882E-04 86.9576 + 25 -263.563535 0.488E-03 0.664437 0.334E-02 0.018016 0.856E-04 88.0070 + 26 -263.563392 0.487E-03 0.663444 0.334E-02 0.017993 0.838E-04 89.3322 + 27 -263.563362 0.469E-03 0.663381 0.321E-02 0.017984 0.811E-04 92.3452 + 28 -263.563488 0.470E-03 0.664436 0.327E-02 0.017998 0.794E-04 95.9373 + 29 -263.563495 0.450E-03 0.664775 0.308E-02 0.017990 0.758E-04 97.6111 + 30 -263.563662 0.468E-03 0.666086 0.326E-02 0.018013 0.757E-04 100.6440 + 32 -263.563668 0.439E-03 0.666212 0.307E-02 0.018012 0.709E-04 104.0963 + 34 -263.563621 0.454E-03 0.665903 0.327E-02 0.018003 0.701E-04 107.8278 + 36 -263.563673 0.446E-03 0.666120 0.324E-02 0.018015 0.681E-04 110.0121 + 37 -263.563683 0.434E-03 0.666274 0.315E-02 0.018014 0.662E-04 111.4854 + 39 -263.563544 0.416E-03 0.665367 0.302E-02 0.017991 0.641E-04 113.3233 + 41 -263.563502 0.400E-03 0.665405 0.290E-02 0.017979 0.616E-04 117.2735 + 42 -263.563753 0.465E-03 0.667379 0.346E-02 0.018012 0.689E-04 118.4136 + 43 -263.563765 0.455E-03 0.667372 0.337E-02 0.018016 0.674E-04 119.9597 + 45 -263.563823 0.445E-03 0.668018 0.333E-02 0.018020 0.657E-04 122.2643 + 47 -263.563787 0.423E-03 0.667661 0.313E-02 0.018017 0.632E-04 124.0182 + 48 -263.563788 0.409E-03 0.667755 0.301E-02 0.018015 0.612E-04 125.3154 + 50 -263.563905 0.405E-03 0.668640 0.300E-02 0.018031 0.601E-04 127.4716 + 52 -263.563973 0.394E-03 0.669142 0.291E-02 0.018040 0.583E-04 129.2289 + 53 -263.563988 0.387E-03 0.669264 0.286E-02 0.018042 0.572E-04 132.6614 + 58 -263.563997 0.354E-03 0.669366 0.265E-02 0.018044 0.519E-04 134.4627 + 61 -263.563993 0.350E-03 0.669532 0.259E-02 0.018039 0.517E-04 136.4143 + 63 -263.564047 0.339E-03 0.669995 0.252E-02 0.018045 0.499E-04 138.1370 + 65 -263.563996 0.333E-03 0.669429 0.249E-02 0.018042 0.487E-04 139.4894 + 68 -263.563945 0.322E-03 0.669150 0.240E-02 0.018033 0.471E-04 140.6869 + 69 -263.563957 0.317E-03 0.669378 0.238E-02 0.018032 0.464E-04 141.9600 + 71 -263.564019 0.314E-03 0.670087 0.237E-02 0.018036 0.454E-04 143.5448 + 73 -263.564022 0.308E-03 0.670214 0.233E-02 0.018034 0.447E-04 144.8699 + 74 -263.563993 0.298E-03 0.669943 0.224E-02 0.018031 0.434E-04 146.0796 + 77 -263.564010 0.290E-03 0.670012 0.217E-02 0.018034 0.424E-04 148.8255 + 79 -263.563931 0.290E-03 0.669364 0.217E-02 0.018025 0.422E-04 150.1947 + 80 -263.563934 0.286E-03 0.669303 0.214E-02 0.018027 0.417E-04 152.0340 + 83 -263.563876 0.274E-03 0.668768 0.205E-02 0.018021 0.400E-04 153.1577 + 85 -263.563864 0.270E-03 0.668707 0.203E-02 0.018019 0.393E-04 155.2276 + 87 -263.563845 0.265E-03 0.668583 0.199E-02 0.018016 0.385E-04 157.2603 + 91 -263.563922 0.262E-03 0.669141 0.196E-02 0.018027 0.383E-04 159.6592 + 93 -263.563905 0.258E-03 0.669027 0.193E-02 0.018024 0.377E-04 162.7000 + 97 -263.563959 0.250E-03 0.669495 0.189E-02 0.018030 0.362E-04 163.8679 + 98 -263.563945 0.248E-03 0.669422 0.188E-02 0.018028 0.359E-04 165.1324 + 103 -263.563907 0.242E-03 0.669113 0.184E-02 0.018023 0.349E-04 167.1278 + 104 -263.563903 0.243E-03 0.669035 0.184E-02 0.018023 0.349E-04 168.3625 + 106 -263.563885 0.239E-03 0.668960 0.181E-02 0.018020 0.343E-04 169.8887 + 110 -263.563873 0.232E-03 0.668959 0.177E-02 0.018017 0.334E-04 171.3845 + 112 -263.563819 0.231E-03 0.668466 0.177E-02 0.018011 0.330E-04 172.6209 + 114 -263.563804 0.230E-03 0.668357 0.175E-02 0.018009 0.328E-04 174.0667 + 115 -263.563804 0.230E-03 0.668338 0.175E-02 0.018010 0.328E-04 175.5667 + 120 -263.563826 0.222E-03 0.668348 0.169E-02 0.018016 0.318E-04 177.7660 + 123 -263.563788 0.222E-03 0.668028 0.169E-02 0.018011 0.317E-04 179.9529 + 124 -263.563797 0.221E-03 0.668090 0.168E-02 0.018013 0.315E-04 181.3070 + 125 -263.563777 0.218E-03 0.667891 0.166E-02 0.018011 0.311E-04 182.3811 + 127 -263.563783 0.218E-03 0.667948 0.165E-02 0.018011 0.312E-04 183.6368 + 129 -263.563773 0.215E-03 0.667905 0.163E-02 0.018009 0.307E-04 185.0258 + 131 -263.563770 0.212E-03 0.667908 0.161E-02 0.018009 0.303E-04 186.1178 + 135 -263.563740 0.201E-03 0.667694 0.153E-02 0.018004 0.288E-04 187.1786 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.800376352974364E-002 + ------- + +.. >>>>> [ RES MEM : 4.843365 GB ] [ VIRT MEM : 14.645496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 680.518932 s ] [ CPU TIME: 44446.245307 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.843365 GB ] [ VIRT MEM : 14.645496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 680.522237 s ] [ CPU TIME: 44446.248538 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8787282442529553 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.45771040 +# PT2 -0.10602994 0.00020119 +# rPT2 -0.10415476 0.00019763 +# +# E+PT2 -263.56374033 0.00020119 +# E+rPT2 -263.56186516 0.00019763 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 5.242602892976777E-003 + E = -263.457710397129 + Variance = 0.667694203279395 +/- 1.529318475279184E-003 + PT norm = 0.134178103764152 +/- 1.073951457950856E-004 + PT2 = -0.106029935585448 +/- 2.011909602565889E-004 + rPT2 = -0.104154757952769 +/- 1.976328255987932E-004 + E+PT2 = -263.563740332714 +/- 2.011909602565889E-004 + E+rPT2 = -263.561865155081 +/- 1.976328255987932E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.19912865198 + Vee = 296.433311233085 + Vecp = 0.000000000000000E+000 + T = 263.226062851110 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1185 -263.59967969 + -0.1349 -263.60399819 + -0.1577 -263.60012453 + -0.1865 -263.59860517 + -0.2214 -263.59831700 + -0.2599 -263.59804112 + -0.3018 -263.59676680 + =========== =================== + +* Number of unique alpha determinants 43459 +* Number of unique beta determinants 43462 + +.. >>>>> [ RES MEM : 4.963078 GB ] [ VIRT MEM : 14.753098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 726.321070 s ] [ CPU TIME: 44713.770250 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) 0.6872571073472500 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4577103971 0.005243 0.332E-02 + 1 -263.4746272228 0.005092 0.165E-03 + 2 -263.4749006218 0.005052 0.855E-05 + 3 -263.4749286641 0.005086 0.952E-06 + 4 -263.4749318540 0.005089 0.121E-06 + 5 -263.4749322645 0.005089 0.161E-07 + 6 -263.4749323208 0.005089 0.225E-08 + 7 -263.4749323279 0.005088 0.287E-09 + 8 -263.4749323288 0.005088 0.338E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.259762 GB ] [ VIRT MEM : 15.145199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1105.828743 s ] [ CPU TIME: 45416.133788 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.956993 GB ] [ VIRT MEM : 14.753098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1105.864696 s ] [ CPU TIME: 45420.735658 s ] <<<<< .. + +* Energy of state 1 -263.4749323288215 +* S^2 of state 1 0.5087518657235173E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.950912 GB ] [ VIRT MEM : 14.753098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1114.973702 s ] [ CPU TIME: 45620.678338 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.956921 GB ] [ VIRT MEM : 14.753098 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1115.192325 s ] [ CPU TIME: 45645.957115 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.4749323288215 + +.. >>>>> [ RES MEM : 4.999821 GB ] [ VIRT MEM : 14.793144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1115.327470 s ] [ CPU TIME: 45663.255121 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.001106 GB ] [ VIRT MEM : 14.793144 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1115.343602 s ] [ CPU TIME: 45665.319922 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 369944 +* Number of fragmented tasks 7899 +* Number of threads for PT2 128 +* Memory (Gb) 6.298236413300037 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.564558 0.194E-02 0.582172 0.162E-01 0.014701 0.258E-03 72.8287 + 4 -263.566569 0.255E-02 0.600798 0.231E-01 0.014919 0.290E-03 84.4305 + 5 -263.566906 0.196E-02 0.602338 0.175E-01 0.014986 0.230E-03 94.0956 + 6 -263.566494 0.166E-02 0.598331 0.150E-01 0.014949 0.189E-03 105.1992 + 7 -263.566874 0.145E-02 0.599232 0.127E-01 0.015041 0.185E-03 112.1230 + 8 -263.566712 0.129E-02 0.596956 0.114E-01 0.015042 0.162E-03 121.5517 + 9 -263.567190 0.126E-02 0.601366 0.109E-01 0.015087 0.158E-03 130.7208 + 10 -263.567300 0.113E-02 0.601827 0.985E-02 0.015109 0.142E-03 132.7393 + 11 -263.567636 0.107E-02 0.603918 0.913E-02 0.015167 0.136E-03 135.7995 + 12 -263.567596 0.967E-03 0.603358 0.826E-02 0.015167 0.124E-03 142.2006 + 13 -263.567795 0.897E-03 0.605722 0.790E-02 0.015179 0.113E-03 145.6968 + 14 -263.567999 0.862E-03 0.607381 0.760E-02 0.015204 0.107E-03 150.9108 + 15 -263.567892 0.809E-03 0.606597 0.711E-02 0.015190 0.100E-03 155.9821 + 17 -263.567946 0.702E-03 0.607156 0.611E-02 0.015191 0.900E-04 158.7794 + 18 -263.567925 0.661E-03 0.607046 0.575E-02 0.015184 0.850E-04 162.5522 + 19 -263.568001 0.630E-03 0.607242 0.544E-02 0.015202 0.822E-04 169.2128 + 20 -263.567977 0.598E-03 0.606428 0.514E-02 0.015212 0.803E-04 176.4334 + 21 -263.568059 0.575E-03 0.607164 0.494E-02 0.015219 0.766E-04 177.9750 + 22 -263.568345 0.649E-03 0.608992 0.527E-02 0.015264 0.889E-04 180.6949 + 23 -263.568315 0.620E-03 0.608543 0.505E-02 0.015264 0.849E-04 183.4555 + 24 -263.568289 0.594E-03 0.608368 0.484E-02 0.015261 0.814E-04 186.9858 + 25 -263.568415 0.579E-03 0.609213 0.470E-02 0.015281 0.793E-04 189.3552 + 26 -263.568379 0.557E-03 0.609056 0.451E-02 0.015273 0.765E-04 190.8627 + 27 -263.568363 0.536E-03 0.608405 0.439E-02 0.015282 0.741E-04 197.1001 + 28 -263.568369 0.517E-03 0.608844 0.429E-02 0.015272 0.717E-04 203.5986 + 29 -263.568453 0.499E-03 0.609198 0.406E-02 0.015291 0.708E-04 207.3769 + 30 -263.568434 0.482E-03 0.609169 0.392E-02 0.015286 0.686E-04 213.0351 + 31 -263.568374 0.478E-03 0.608725 0.387E-02 0.015279 0.681E-04 215.2018 + 32 -263.568531 0.489E-03 0.610190 0.403E-02 0.015296 0.683E-04 218.2058 + 33 -263.568626 0.483E-03 0.611202 0.403E-02 0.015303 0.665E-04 221.2596 + 34 -263.568565 0.475E-03 0.610502 0.396E-02 0.015300 0.647E-04 227.6888 + 36 -263.568415 0.451E-03 0.609661 0.378E-02 0.015273 0.615E-04 230.2201 + 37 -263.568423 0.439E-03 0.609953 0.369E-02 0.015269 0.599E-04 231.6339 + 38 -263.568436 0.429E-03 0.610157 0.357E-02 0.015269 0.588E-04 232.9393 + 39 -263.568330 0.431E-03 0.609335 0.358E-02 0.015255 0.590E-04 234.3520 + 40 -263.568368 0.430E-03 0.609425 0.354E-02 0.015264 0.592E-04 237.2348 + 41 -263.568340 0.414E-03 0.609229 0.343E-02 0.015260 0.564E-04 240.6515 + 42 -263.568346 0.404E-03 0.609115 0.335E-02 0.015264 0.552E-04 244.8843 + 43 -263.568272 0.402E-03 0.608448 0.334E-02 0.015257 0.544E-04 248.4109 + 45 -263.568366 0.394E-03 0.609386 0.328E-02 0.015265 0.533E-04 252.1360 + 47 -263.568387 0.387E-03 0.609671 0.323E-02 0.015266 0.523E-04 256.0528 + 48 -263.568424 0.384E-03 0.609743 0.319E-02 0.015276 0.523E-04 257.2236 + 49 -263.568510 0.386E-03 0.610278 0.317E-02 0.015291 0.533E-04 260.0955 + 50 -263.568473 0.378E-03 0.609992 0.308E-02 0.015285 0.523E-04 262.4267 + 51 -263.568569 0.382E-03 0.610823 0.314E-02 0.015297 0.527E-04 264.2752 + 52 -263.568571 0.375E-03 0.610633 0.308E-02 0.015301 0.518E-04 266.2063 + 53 -263.568566 0.368E-03 0.610602 0.302E-02 0.015300 0.507E-04 267.5983 + 54 -263.568454 0.378E-03 0.609778 0.308E-02 0.015284 0.523E-04 269.0731 + 55 -263.568380 0.378E-03 0.609122 0.309E-02 0.015275 0.520E-04 270.7693 + 56 -263.568368 0.372E-03 0.609222 0.304E-02 0.015270 0.513E-04 272.4744 + 58 -263.568451 0.371E-03 0.609827 0.302E-02 0.015282 0.512E-04 274.5633 + 60 -263.568440 0.359E-03 0.609839 0.292E-02 0.015279 0.496E-04 276.3709 + 61 -263.568415 0.356E-03 0.609693 0.290E-02 0.015276 0.490E-04 277.6091 + 62 -263.568375 0.352E-03 0.609350 0.287E-02 0.015271 0.485E-04 279.2485 + 63 -263.568326 0.350E-03 0.608877 0.286E-02 0.015266 0.480E-04 282.1615 + 67 -263.568341 0.332E-03 0.608660 0.267E-02 0.015274 0.462E-04 284.1099 + 68 -263.568390 0.331E-03 0.608990 0.265E-02 0.015282 0.462E-04 286.6262 + 69 -263.568361 0.328E-03 0.608686 0.263E-02 0.015279 0.456E-04 287.7014 + 71 -263.568360 0.325E-03 0.608701 0.259E-02 0.015279 0.454E-04 290.8123 + 73 -263.568368 0.320E-03 0.608633 0.255E-02 0.015282 0.446E-04 292.0089 + 74 -263.568313 0.314E-03 0.608293 0.248E-02 0.015274 0.443E-04 294.2673 + 76 -263.568320 0.324E-03 0.608208 0.254E-02 0.015277 0.457E-04 296.6530 + 77 -263.568374 0.326E-03 0.608507 0.256E-02 0.015287 0.457E-04 298.7159 + 78 -263.568365 0.322E-03 0.608376 0.253E-02 0.015287 0.451E-04 299.8826 + 80 -263.568447 0.353E-03 0.609029 0.273E-02 0.015297 0.500E-04 302.5481 + 81 -263.568412 0.351E-03 0.608748 0.271E-02 0.015293 0.495E-04 303.8748 + 82 -263.568418 0.346E-03 0.608779 0.267E-02 0.015295 0.490E-04 305.5611 + 84 -263.568461 0.347E-03 0.609212 0.268E-02 0.015298 0.490E-04 307.5345 + 85 -263.568484 0.343E-03 0.609415 0.265E-02 0.015300 0.485E-04 308.9104 + 86 -263.568461 0.340E-03 0.609225 0.263E-02 0.015298 0.480E-04 310.4740 + 87 -263.568424 0.338E-03 0.608937 0.261E-02 0.015293 0.477E-04 312.6279 + 89 -263.568426 0.331E-03 0.608925 0.256E-02 0.015294 0.467E-04 314.1769 + 90 -263.568423 0.328E-03 0.608817 0.253E-02 0.015295 0.462E-04 315.2794 + 91 -263.568342 0.329E-03 0.608258 0.255E-02 0.015283 0.462E-04 317.0130 + 92 -263.568359 0.326E-03 0.608378 0.252E-02 0.015285 0.457E-04 318.2944 + 93 -263.568358 0.322E-03 0.608375 0.249E-02 0.015285 0.452E-04 322.7239 + 97 -263.568336 0.310E-03 0.608264 0.240E-02 0.015281 0.435E-04 324.2958 + 100 -263.568259 0.306E-03 0.607549 0.239E-02 0.015273 0.427E-04 325.4778 + 101 -263.568206 0.308E-03 0.607135 0.240E-02 0.015266 0.428E-04 327.4112 + 103 -263.568181 0.302E-03 0.606989 0.236E-02 0.015261 0.421E-04 329.4106 + 104 -263.568202 0.300E-03 0.607089 0.234E-02 0.015265 0.419E-04 331.1815 + 105 -263.568234 0.299E-03 0.607298 0.232E-02 0.015270 0.418E-04 333.3262 + 109 -263.568279 0.299E-03 0.607565 0.232E-02 0.015277 0.416E-04 335.0987 + 111 -263.568232 0.297E-03 0.607205 0.230E-02 0.015271 0.413E-04 337.7339 + 113 -263.568207 0.292E-03 0.606987 0.227E-02 0.015268 0.407E-04 339.7142 + 114 -263.568233 0.290E-03 0.607200 0.226E-02 0.015271 0.404E-04 341.7999 + 115 -263.568262 0.289E-03 0.607365 0.224E-02 0.015276 0.404E-04 342.9641 + 119 -263.568287 0.289E-03 0.607551 0.223E-02 0.015280 0.404E-04 345.6723 + 120 -263.568288 0.287E-03 0.607535 0.221E-02 0.015280 0.400E-04 347.3648 + 122 -263.568313 0.285E-03 0.607720 0.220E-02 0.015284 0.398E-04 349.3815 + 123 -263.568320 0.283E-03 0.607794 0.218E-02 0.015285 0.395E-04 350.9963 + 124 -263.568302 0.281E-03 0.607671 0.216E-02 0.015282 0.393E-04 354.1202 + 126 -263.568300 0.278E-03 0.607609 0.213E-02 0.015284 0.390E-04 356.8178 + 128 -263.568311 0.274E-03 0.607732 0.210E-02 0.015284 0.384E-04 358.2583 + 131 -263.568279 0.270E-03 0.607603 0.208E-02 0.015278 0.379E-04 361.1524 + 135 -263.568313 0.265E-03 0.607825 0.204E-02 0.015283 0.371E-04 363.3641 + 137 -263.568289 0.262E-03 0.607636 0.202E-02 0.015280 0.367E-04 365.4922 + 139 -263.568281 0.259E-03 0.607629 0.199E-02 0.015278 0.362E-04 367.3711 + 142 -263.568291 0.253E-03 0.607689 0.194E-02 0.015280 0.355E-04 369.5956 + 143 -263.568306 0.251E-03 0.607824 0.193E-02 0.015281 0.353E-04 371.1211 + 144 -263.568331 0.251E-03 0.608056 0.193E-02 0.015284 0.351E-04 372.7986 + 147 -263.568308 0.249E-03 0.607940 0.191E-02 0.015280 0.349E-04 374.8575 + 149 -263.568296 0.247E-03 0.607831 0.189E-02 0.015279 0.348E-04 377.5867 + 151 -263.568315 0.246E-03 0.607973 0.188E-02 0.015282 0.346E-04 379.0667 + 152 -263.568291 0.245E-03 0.607800 0.187E-02 0.015278 0.346E-04 380.4377 + 153 -263.568290 0.244E-03 0.607791 0.186E-02 0.015278 0.343E-04 381.6123 + 154 -263.568271 0.243E-03 0.607635 0.186E-02 0.015275 0.342E-04 383.3226 + 155 -263.568322 0.244E-03 0.607890 0.185E-02 0.015285 0.344E-04 384.6611 + 157 -263.568326 0.242E-03 0.607935 0.184E-02 0.015285 0.342E-04 386.3777 + 159 -263.568300 0.240E-03 0.607688 0.183E-02 0.015283 0.340E-04 388.2528 + 160 -263.568321 0.240E-03 0.607883 0.183E-02 0.015285 0.338E-04 389.8661 + 163 -263.568306 0.237E-03 0.607741 0.181E-02 0.015283 0.334E-04 392.2928 + 165 -263.568225 0.235E-03 0.607120 0.179E-02 0.015272 0.331E-04 393.9233 + 167 -263.568233 0.232E-03 0.607220 0.177E-02 0.015273 0.327E-04 394.9354 + 169 -263.568236 0.230E-03 0.607256 0.175E-02 0.015273 0.323E-04 396.6456 + 170 -263.568298 0.237E-03 0.607729 0.181E-02 0.015281 0.332E-04 398.2424 + 171 -263.568307 0.235E-03 0.607731 0.180E-02 0.015284 0.331E-04 399.7465 + 172 -263.568322 0.235E-03 0.607891 0.179E-02 0.015285 0.330E-04 401.2536 + 174 -263.568292 0.231E-03 0.607647 0.177E-02 0.015281 0.324E-04 402.5216 + 175 -263.568291 0.230E-03 0.607625 0.176E-02 0.015281 0.322E-04 403.5528 + 176 -263.568323 0.231E-03 0.607898 0.177E-02 0.015285 0.323E-04 404.5566 + 177 -263.568344 0.230E-03 0.608090 0.177E-02 0.015287 0.322E-04 405.9589 + 180 -263.568349 0.231E-03 0.608099 0.177E-02 0.015289 0.324E-04 407.4527 + 182 -263.568304 0.230E-03 0.607732 0.177E-02 0.015283 0.323E-04 409.7102 + 186 -263.568328 0.227E-03 0.607873 0.174E-02 0.015287 0.319E-04 410.7957 + 188 -263.568371 0.227E-03 0.608183 0.174E-02 0.015294 0.320E-04 412.6782 + 190 -263.568394 0.226E-03 0.608308 0.172E-02 0.015298 0.319E-04 414.5079 + 191 -263.568411 0.225E-03 0.608428 0.172E-02 0.015300 0.319E-04 415.5952 + 193 -263.568363 0.217E-03 0.608073 0.166E-02 0.015293 0.305E-04 417.3165 + 194 -263.568366 0.216E-03 0.608118 0.165E-02 0.015293 0.303E-04 418.5037 + 197 -263.568388 0.213E-03 0.608289 0.163E-02 0.015296 0.299E-04 419.8152 + 198 -263.568383 0.212E-03 0.608252 0.162E-02 0.015296 0.298E-04 421.1793 + 199 -263.568367 0.212E-03 0.608138 0.162E-02 0.015293 0.297E-04 422.4610 + 204 -263.568324 0.210E-03 0.607733 0.161E-02 0.015289 0.294E-04 423.8012 + 206 -263.568298 0.209E-03 0.607536 0.160E-02 0.015285 0.292E-04 424.9246 + 207 -263.568289 0.208E-03 0.607484 0.160E-02 0.015284 0.291E-04 426.7177 + 210 -263.568298 0.206E-03 0.607555 0.158E-02 0.015285 0.288E-04 427.7997 + 213 -263.568325 0.200E-03 0.607730 0.154E-02 0.015289 0.281E-04 429.2415 + 216 -263.568336 0.200E-03 0.607774 0.153E-02 0.015291 0.280E-04 432.1822 + 218 -263.568349 0.198E-03 0.607880 0.152E-02 0.015293 0.278E-04 433.6492 + 220 -263.568350 0.197E-03 0.607857 0.151E-02 0.015294 0.276E-04 435.9234 + 224 -263.568362 0.194E-03 0.607988 0.148E-02 0.015295 0.272E-04 438.6880 + 228 -263.568313 0.191E-03 0.607574 0.146E-02 0.015289 0.270E-04 439.8846 + 230 -263.568331 0.190E-03 0.607686 0.145E-02 0.015292 0.270E-04 441.8800 + 232 -263.568326 0.189E-03 0.607651 0.144E-02 0.015291 0.268E-04 443.5031 + 235 -263.568350 0.189E-03 0.607878 0.144E-02 0.015294 0.267E-04 444.9193 + 236 -263.568364 0.189E-03 0.607989 0.144E-02 0.015296 0.266E-04 446.0135 + 241 -263.568345 0.186E-03 0.607858 0.142E-02 0.015293 0.262E-04 448.0718 + 244 -263.568337 0.183E-03 0.607810 0.140E-02 0.015291 0.259E-04 449.8567 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.529349022712399E-002 + ------- + +.. >>>>> [ RES MEM : 5.316086 GB ] [ VIRT MEM : 15.092323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1567.193569 s ] [ CPU TIME: 103239.105641 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.316086 GB ] [ VIRT MEM : 15.092323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1567.200503 s ] [ CPU TIME: 103239.112451 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8934961969878465 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.47493233 +# PT2 -0.09341940 0.00018231 +# rPT2 -0.09201221 0.00017956 +# +# E+PT2 -263.56835173 0.00018231 +# E+rPT2 -263.56694454 0.00017956 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 5.087518657235173E-003 + E = -263.474932328822 + Variance = 0.607925641002850 +/- 1.394675023078074E-003 + PT norm = 0.123666851771702 +/- 1.038571724014820E-004 + PT2 = -9.341940154061672E-002 +/- 1.823092959302916E-004 + rPT2 = -9.201221365037861E-002 +/- 1.795631486709410E-004 + E+PT2 = -263.568351730362 +/- 1.823092959302916E-004 + E+rPT2 = -263.566944542472 +/- 1.795631486709410E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.20739362444 + Vee = 296.398556377311 + Vecp = 0.000000000000000E+000 + T = 263.251860747656 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1042 -263.60543447 + -0.1185 -263.60247560 + -0.1349 -263.60398007 + -0.1577 -263.60131063 + -0.1865 -263.59977901 + -0.2214 -263.59921772 + -0.2599 -263.59878343 + =========== =================== + +* Number of unique alpha determinants 75428 +* Number of unique beta determinants 75423 + +.. >>>>> [ RES MEM : 5.568874 GB ] [ VIRT MEM : 15.338078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1678.768278 s ] [ CPU TIME: 103530.051185 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) 1.314028907567263 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4749323288 0.005088 0.285E-02 + 1 -263.4902072869 0.005023 0.589E-04 + 2 -263.4903955632 0.005006 0.498E-05 + 3 -263.4904120747 0.005031 0.877E-06 + 4 -263.4904147223 0.005040 0.135E-06 + 5 -263.4904151673 0.005042 0.215E-07 + 6 -263.4904152366 0.005044 0.279E-08 + 7 -263.4904152463 0.005044 0.344E-09 + 8 -263.4904152475 0.005044 0.428E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.153393 GB ] [ VIRT MEM : 16.099442 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2680.255160 s ] [ CPU TIME: 105252.205874 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.547890 GB ] [ VIRT MEM : 15.316715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2680.311602 s ] [ CPU TIME: 105259.434035 s ] <<<<< .. + +* Energy of state 1 -263.4904152474816 +* S^2 of state 1 0.5043695119825456E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.535080 GB ] [ VIRT MEM : 15.316715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2689.256252 s ] [ CPU TIME: 105474.117575 s ] <<<<< .. + +* Number of generators 655357 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.496597 GB ] [ VIRT MEM : 15.262833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2689.632408 s ] [ CPU TIME: 105517.991488 s ] <<<<< .. + +* Number of selectors 655357 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.4904152474816 + +.. >>>>> [ RES MEM : 5.574902 GB ] [ VIRT MEM : 15.341454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2689.859026 s ] [ CPU TIME: 105546.995429 s ] <<<<< .. + +* Number of generators 655357 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.574902 GB ] [ VIRT MEM : 15.341454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2689.868125 s ] [ CPU TIME: 105548.161329 s ] <<<<< .. + +* Number of selectors 655357 +* pt2_n_tasks_max 66 +* Number of tasks 738896 +* Number of fragmented tasks 8769 +* Number of threads for PT2 128 +* Memory (Gb) 12.58615477155894 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.570801 0.358E-02 0.536167 0.272E-01 0.012781 0.488E-03 156.9963 + 4 -263.571280 0.246E-02 0.536270 0.183E-01 0.012915 0.356E-03 180.5362 + 5 -263.570736 0.192E-02 0.533437 0.142E-01 0.012806 0.286E-03 198.8159 + 6 -263.570402 0.156E-02 0.531599 0.110E-01 0.012751 0.238E-03 219.3841 + 7 -263.570743 0.135E-02 0.533970 0.952E-02 0.012799 0.205E-03 232.7579 + 8 -263.570891 0.116E-02 0.536571 0.836E-02 0.012793 0.177E-03 254.2503 + 9 -263.570771 0.104E-02 0.536216 0.742E-02 0.012769 0.161E-03 270.4855 + 10 -263.570945 0.947E-03 0.537364 0.667E-02 0.012799 0.149E-03 271.9032 + 11 -263.571338 0.955E-03 0.541241 0.723E-02 0.012839 0.142E-03 276.3279 + 12 -263.570970 0.954E-03 0.538749 0.713E-02 0.012786 0.140E-03 286.9508 + 13 -263.570881 0.882E-03 0.538519 0.660E-02 0.012763 0.131E-03 291.5281 + 14 -263.570844 0.816E-03 0.538025 0.615E-02 0.012761 0.121E-03 302.4707 + 15 -263.571099 0.769E-03 0.540428 0.594E-02 0.012785 0.111E-03 310.7887 + 17 -263.571036 0.677E-03 0.539950 0.528E-02 0.012778 0.978E-04 316.5699 + 18 -263.571132 0.626E-03 0.540628 0.482E-02 0.012789 0.921E-04 322.9914 + 19 -263.570951 0.620E-03 0.538847 0.490E-02 0.012772 0.887E-04 336.4366 + 20 -263.570995 0.589E-03 0.538967 0.465E-02 0.012785 0.850E-04 347.3706 + 21 -263.571036 0.573E-03 0.539225 0.454E-02 0.012789 0.817E-04 350.7803 + 22 -263.571227 0.579E-03 0.541067 0.471E-02 0.012809 0.806E-04 356.7531 + 23 -263.571568 0.652E-03 0.543875 0.532E-02 0.012853 0.889E-04 360.4381 + 24 -263.571469 0.632E-03 0.542895 0.518E-02 0.012844 0.861E-04 367.0932 + 25 -263.571551 0.612E-03 0.543636 0.502E-02 0.012852 0.829E-04 370.4347 + 26 -263.571351 0.622E-03 0.542201 0.504E-02 0.012822 0.851E-04 372.9204 + 27 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961.5518 + 307 -263.572313 0.168E-03 0.548353 0.135E-02 0.012981 0.228E-04 963.9568 + 308 -263.572299 0.168E-03 0.548238 0.135E-02 0.012979 0.228E-04 965.0712 + 310 -263.572283 0.168E-03 0.548082 0.135E-02 0.012978 0.226E-04 967.0233 + 311 -263.572282 0.167E-03 0.548060 0.134E-02 0.012978 0.226E-04 970.8931 + 314 -263.572287 0.166E-03 0.548060 0.133E-02 0.012979 0.224E-04 972.5141 + 316 -263.572285 0.166E-03 0.548056 0.133E-02 0.012979 0.224E-04 974.2102 + 317 -263.572288 0.165E-03 0.548088 0.133E-02 0.012979 0.224E-04 976.8542 + 319 -263.572281 0.164E-03 0.548028 0.132E-02 0.012978 0.222E-04 979.0147 + 322 -263.572244 0.163E-03 0.547803 0.131E-02 0.012972 0.220E-04 981.9059 + 323 -263.572246 0.162E-03 0.547782 0.130E-02 0.012973 0.220E-04 983.0669 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.296907082835917E-002 + ------- + +.. >>>>> [ RES MEM : 4.227791 GB ] [ VIRT MEM : 14.008720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3677.387377 s ] [ CPU TIME: 231204.656262 s ] <<<<< .. + +* Number of generators 655357 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.227791 GB ] [ VIRT MEM : 14.008720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3677.400049 s ] [ CPU TIME: 231204.668811 s ] <<<<< .. + +* Number of selectors 655357 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9069814841260192 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.49041525 +# PT2 -0.08180219 0.00016216 +# rPT2 -0.08075488 0.00016009 +# +# E+PT2 -263.57221744 0.00016216 +# E+rPT2 -263.57117013 0.00016009 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 5.043695119825456E-003 + E = -263.490415247482 + Variance = 0.547538438691294 +/- 1.297588832333581E-003 + PT norm = 0.113881828350089 +/- 9.633725345532703E-005 + PT2 = -8.180219427338400E-002 +/- 1.621634193928905E-004 + rPT2 = -8.075487853394177E-002 +/- 1.600872366816499E-004 + E+PT2 = -263.572217441755 +/- 1.621634193928905E-004 + E+rPT2 = -263.571170126015 +/- 1.600872366816499E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.21588626964 + Vee = 296.365932260888 + Vecp = 0.000000000000000E+000 + T = 263.277494590616 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0920 -263.60148249 + -0.1042 -263.60339092 + -0.1185 -263.60245961 + -0.1349 -263.60346699 + -0.1577 -263.60169602 + -0.1865 -263.60039975 + -0.2214 -263.59978702 + =========== =================== + +* Number of unique alpha determinants 129161 +* Number of unique beta determinants 129150 + +.. >>>>> [ RES MEM : 4.772778 GB ] [ VIRT MEM : 14.632900 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3985.850140 s ] [ CPU TIME: 231836.146442 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) 2.514038629829884 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4904152475 0.005044 0.247E-02 + 1 -263.5042399927 0.004878 0.582E-04 + 2 -263.5044153334 0.004822 0.584E-05 + 3 -263.5044342746 0.004833 0.103E-05 + 4 -263.5044379436 0.004832 0.191E-06 + 5 -263.5044385840 0.004829 0.312E-07 + 6 -263.5044386936 0.004828 0.531E-08 + 7 -263.5044387122 0.004827 0.851E-09 + 8 -263.5044387152 0.004826 0.150E-09 + 9 -263.5044387157 0.004825 0.296E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.047565 GB ] [ VIRT MEM : 16.179749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7060.709885 s ] [ CPU TIME: 236070.528935 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.778000 GB ] [ VIRT MEM : 14.615772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7060.816241 s ] [ CPU TIME: 236084.141062 s ] <<<<< .. + +* Energy of state 1 -263.5044387156686 +* S^2 of state 1 0.4825479548542940E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.762096 GB ] [ VIRT MEM : 14.615772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7070.939611 s ] [ CPU TIME: 236275.065612 s ] <<<<< .. + +* Number of generators 1310716 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.704544 GB ] [ VIRT MEM : 14.549805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7071.632829 s ] [ CPU TIME: 236351.091516 s ] <<<<< .. + +* Number of selectors 1310716 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.5044387156686 + +.. >>>>> [ RES MEM : 4.821903 GB ] [ VIRT MEM : 14.667484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7072.119809 s ] [ CPU TIME: 236408.552652 s ] <<<<< .. + +* Number of generators 1310716 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.821903 GB ] [ VIRT MEM : 14.667484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7072.136751 s ] [ CPU TIME: 236408.569472 s ] <<<<< .. + +* Number of selectors 1310716 +* pt2_n_tasks_max 132 +* Number of tasks 1453681 +* Number of fragmented tasks 9638 +* Number of threads for PT2 128 +* Memory (Gb) 25.16199166074395 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.574349 0.191E-02 0.479177 0.135E-01 0.010777 0.297E-03 406.1730 + 4 -263.574103 0.136E-02 0.477907 0.959E-02 0.010725 0.213E-03 472.6672 + 5 -263.573731 0.109E-02 0.472492 0.921E-02 0.010733 0.158E-03 531.0140 + 6 -263.574128 0.977E-03 0.475358 0.805E-02 0.010796 0.144E-03 596.0982 + 7 -263.575152 0.134E-02 0.484513 0.117E-01 0.010915 0.172E-03 640.5023 + 8 -263.574780 0.121E-02 0.482045 0.102E-01 0.010857 0.162E-03 695.2607 + 9 -263.575393 0.124E-02 0.487077 0.104E-01 0.010940 0.167E-03 744.8020 + 10 -263.574811 0.125E-02 0.482481 0.104E-01 0.010861 0.166E-03 758.4295 + 11 -263.575541 0.135E-02 0.490618 0.125E-01 0.010918 0.160E-03 767.7002 + 12 -263.575598 0.124E-02 0.491212 0.113E-01 0.010926 0.148E-03 799.3737 + 13 -263.575420 0.115E-02 0.489737 0.105E-01 0.010898 0.139E-03 811.5236 + 14 -263.575834 0.114E-02 0.492792 0.102E-01 0.010957 0.140E-03 843.0625 + 15 -263.575850 0.106E-02 0.492465 0.946E-02 0.010966 0.131E-03 866.3896 + 16 -263.576149 0.104E-02 0.494170 0.900E-02 0.011018 0.134E-03 870.0706 + 17 -263.576246 0.981E-03 0.495004 0.848E-02 0.011028 0.126E-03 879.9656 + 18 -263.576192 0.923E-03 0.494318 0.803E-02 0.011026 0.119E-03 904.5367 + 19 -263.576284 0.877E-03 0.495569 0.769E-02 0.011031 0.112E-03 935.2207 + 20 -263.576278 0.822E-03 0.495392 0.720E-02 0.011032 0.105E-03 969.2909 + 21 -263.576409 0.793E-03 0.496238 0.690E-02 0.011054 0.103E-03 974.6211 + 22 -263.576376 0.756E-03 0.496292 0.658E-02 0.011043 0.985E-04 987.8602 + 23 -263.576169 0.750E-03 0.494624 0.653E-02 0.011016 0.966E-04 997.3319 + 24 -263.576145 0.718E-03 0.494796 0.625E-02 0.011006 0.930E-04 1017.4772 + 25 -263.576108 0.690E-03 0.494473 0.600E-02 0.011001 0.893E-04 1028.6950 + 26 -263.576368 0.718E-03 0.496593 0.614E-02 0.011031 0.926E-04 1035.7281 + 27 -263.576400 0.691E-03 0.496586 0.591E-02 0.011041 0.896E-04 1066.3518 + 28 -263.576416 0.666E-03 0.496782 0.570E-02 0.011041 0.863E-04 1090.7093 + 29 -263.576349 0.643E-03 0.496097 0.547E-02 0.011035 0.838E-04 1113.5062 + 30 -263.576459 0.631E-03 0.496664 0.532E-02 0.011055 0.834E-04 1138.4610 + 31 -263.576351 0.620E-03 0.495958 0.519E-02 0.011037 0.827E-04 1148.0188 + 32 -263.576364 0.600E-03 0.496097 0.503E-02 0.011038 0.801E-04 1166.5236 + 33 -263.576182 0.607E-03 0.494678 0.497E-02 0.011014 0.828E-04 1176.0609 + 34 -263.576096 0.595E-03 0.494106 0.485E-02 0.011000 0.816E-04 1201.5685 + 35 -263.576033 0.582E-03 0.493525 0.477E-02 0.010994 0.793E-04 1210.0290 + 36 -263.576153 0.578E-03 0.494620 0.476E-02 0.011006 0.780E-04 1219.3542 + 37 -263.576098 0.566E-03 0.493788 0.469E-02 0.011006 0.757E-04 1227.2420 + 38 -263.576056 0.552E-03 0.493537 0.457E-02 0.010998 0.741E-04 1233.2783 + 39 -263.575910 0.552E-03 0.492149 0.458E-02 0.010982 0.740E-04 1244.0317 + 40 -263.575860 0.541E-03 0.491718 0.449E-02 0.010976 0.724E-04 1259.5988 + 41 -263.575740 0.547E-03 0.490971 0.452E-02 0.010955 0.738E-04 1266.5562 + 42 -263.575670 0.539E-03 0.490422 0.445E-02 0.010945 0.727E-04 1283.9162 + 43 -263.575736 0.532E-03 0.490854 0.438E-02 0.010955 0.719E-04 1301.6262 + 44 -263.575563 0.548E-03 0.489584 0.447E-02 0.010931 0.745E-04 1306.9600 + 45 -263.575664 0.543E-03 0.490574 0.445E-02 0.010940 0.733E-04 1316.6745 + 46 -263.575541 0.545E-03 0.489550 0.448E-02 0.010924 0.734E-04 1318.5509 + 47 -263.575623 0.540E-03 0.490065 0.441E-02 0.010937 0.730E-04 1331.1971 + 48 -263.575556 0.532E-03 0.489514 0.436E-02 0.010929 0.719E-04 1339.2343 + 49 -263.575440 0.534E-03 0.488489 0.439E-02 0.010916 0.716E-04 1345.4411 + 50 -263.575459 0.524E-03 0.488632 0.430E-02 0.010919 0.702E-04 1353.3962 + 51 -263.575378 0.516E-03 0.487756 0.426E-02 0.010913 0.687E-04 1363.2244 + 52 -263.575368 0.506E-03 0.487650 0.418E-02 0.010913 0.674E-04 1367.9241 + 53 -263.575421 0.499E-03 0.488285 0.415E-02 0.010916 0.662E-04 1374.6897 + 54 -263.575377 0.494E-03 0.487700 0.412E-02 0.010915 0.651E-04 1380.3912 + 55 -263.575428 0.487E-03 0.488051 0.406E-02 0.010923 0.644E-04 1387.2867 + 56 -263.575420 0.479E-03 0.488051 0.398E-02 0.010920 0.633E-04 1390.5891 + 58 -263.575460 0.477E-03 0.488681 0.395E-02 0.010920 0.632E-04 1399.1919 + 59 -263.575427 0.470E-03 0.488504 0.389E-02 0.010914 0.624E-04 1400.8719 + 60 -263.575450 0.462E-03 0.488740 0.383E-02 0.010916 0.614E-04 1406.4299 + 61 -263.575534 0.463E-03 0.489501 0.384E-02 0.010926 0.611E-04 1411.4157 + 62 -263.575541 0.455E-03 0.489556 0.378E-02 0.010926 0.601E-04 1417.6941 + 63 -263.575517 0.448E-03 0.489387 0.372E-02 0.010923 0.593E-04 1428.0703 + 65 -263.575546 0.438E-03 0.489733 0.364E-02 0.010924 0.581E-04 1431.8439 + 67 -263.575634 0.439E-03 0.490459 0.363E-02 0.010935 0.582E-04 1436.4743 + 68 -263.575701 0.437E-03 0.490713 0.359E-02 0.010950 0.591E-04 1442.0107 + 69 -263.575667 0.432E-03 0.490387 0.355E-02 0.010946 0.583E-04 1449.9145 + 70 -263.575677 0.426E-03 0.490674 0.351E-02 0.010944 0.575E-04 1453.6059 + 71 -263.575701 0.420E-03 0.490897 0.348E-02 0.010947 0.563E-04 1462.8113 + 73 -263.575800 0.418E-03 0.491820 0.348E-02 0.010958 0.556E-04 1467.5738 + 74 -263.575895 0.423E-03 0.492568 0.351E-02 0.010969 0.561E-04 1474.3470 + 75 -263.575815 0.425E-03 0.491867 0.354E-02 0.010960 0.561E-04 1478.8081 + 76 -263.575867 0.424E-03 0.492276 0.353E-02 0.010967 0.558E-04 1483.2563 + 77 -263.575897 0.420E-03 0.492424 0.348E-02 0.010972 0.554E-04 1492.2559 + 78 -263.575898 0.414E-03 0.492603 0.344E-02 0.010969 0.547E-04 1498.9022 + 79 -263.575913 0.409E-03 0.492699 0.340E-02 0.010971 0.541E-04 1500.2850 + 80 -263.575939 0.405E-03 0.492939 0.336E-02 0.010974 0.534E-04 1510.5264 + 81 -263.575927 0.400E-03 0.492805 0.333E-02 0.010973 0.528E-04 1512.6580 + 82 -263.575953 0.396E-03 0.493026 0.329E-02 0.010977 0.523E-04 1518.2489 + 83 -263.575948 0.391E-03 0.493030 0.325E-02 0.010975 0.516E-04 1520.6343 + 84 -263.575935 0.384E-03 0.492780 0.318E-02 0.010977 0.509E-04 1528.0756 + 85 -263.575892 0.382E-03 0.492343 0.318E-02 0.010972 0.504E-04 1531.5090 + 86 -263.575859 0.379E-03 0.492000 0.316E-02 0.010969 0.499E-04 1541.8893 + 87 -263.575880 0.375E-03 0.492079 0.312E-02 0.010974 0.496E-04 1548.4384 + 89 -263.575922 0.368E-03 0.492363 0.306E-02 0.010980 0.486E-04 1558.8038 + 91 -263.575920 0.359E-03 0.492382 0.297E-02 0.010980 0.479E-04 1567.4239 + 92 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355 -263.576115 0.186E-03 0.493937 0.149E-02 0.011002 0.250E-04 2374.4879 + 356 -263.576112 0.186E-03 0.493924 0.148E-02 0.011002 0.250E-04 2377.9694 + 359 -263.576114 0.185E-03 0.493906 0.147E-02 0.011002 0.248E-04 2381.7889 + 360 -263.576101 0.185E-03 0.493801 0.147E-02 0.011001 0.248E-04 2384.2560 + 361 -263.576100 0.184E-03 0.493797 0.147E-02 0.011000 0.248E-04 2390.3401 + 364 -263.576100 0.183E-03 0.493827 0.147E-02 0.011000 0.246E-04 2394.0101 + 367 -263.576106 0.182E-03 0.493938 0.146E-02 0.010999 0.244E-04 2397.6085 + 369 -263.576088 0.182E-03 0.493796 0.145E-02 0.010997 0.244E-04 2400.1892 + 370 -263.576081 0.181E-03 0.493746 0.145E-02 0.010996 0.243E-04 2401.6007 + 371 -263.576085 0.181E-03 0.493800 0.145E-02 0.010996 0.243E-04 2406.8774 + 372 -263.576079 0.180E-03 0.493730 0.144E-02 0.010996 0.242E-04 2408.4083 + 373 -263.576079 0.180E-03 0.493746 0.144E-02 0.010996 0.241E-04 2409.8897 + 374 -263.576091 0.180E-03 0.493802 0.144E-02 0.010998 0.243E-04 2416.8449 + 378 -263.576085 0.181E-03 0.493751 0.144E-02 0.010997 0.244E-04 2419.4002 + 379 -263.576092 0.181E-03 0.493788 0.144E-02 0.010998 0.244E-04 2422.1349 + 380 -263.576092 0.180E-03 0.493813 0.143E-02 0.010998 0.243E-04 2425.3473 + 381 -263.576095 0.180E-03 0.493826 0.143E-02 0.010999 0.242E-04 2427.0001 + 382 -263.576096 0.179E-03 0.493821 0.143E-02 0.010999 0.242E-04 2428.6812 + 383 -263.576094 0.179E-03 0.493838 0.142E-02 0.010998 0.241E-04 2431.2785 + 384 -263.576084 0.179E-03 0.493757 0.142E-02 0.010997 0.241E-04 2433.2997 + 385 -263.576104 0.179E-03 0.493892 0.142E-02 0.011000 0.242E-04 2435.4774 + 386 -263.576106 0.179E-03 0.493906 0.142E-02 0.011000 0.242E-04 2438.0201 + 387 -263.576089 0.179E-03 0.493775 0.142E-02 0.010998 0.242E-04 2440.9932 + 388 -263.576076 0.179E-03 0.493670 0.142E-02 0.010996 0.242E-04 2444.8158 + 390 -263.576077 0.178E-03 0.493668 0.142E-02 0.010997 0.241E-04 2447.0163 + 392 -263.576095 0.178E-03 0.493806 0.141E-02 0.010999 0.241E-04 2450.4156 + 394 -263.576096 0.177E-03 0.493812 0.141E-02 0.010999 0.240E-04 2454.3321 + 395 -263.576095 0.177E-03 0.493790 0.141E-02 0.010999 0.239E-04 2457.7761 + 397 -263.576143 0.179E-03 0.494163 0.142E-02 0.011006 0.242E-04 2459.0260 + 399 -263.576161 0.179E-03 0.494299 0.142E-02 0.011008 0.242E-04 2461.3215 + 401 -263.576183 0.179E-03 0.494486 0.142E-02 0.011011 0.242E-04 2463.1842 + 402 -263.576181 0.178E-03 0.494469 0.141E-02 0.011011 0.241E-04 2465.3420 + 403 -263.576188 0.178E-03 0.494521 0.141E-02 0.011012 0.241E-04 2469.1208 + 405 -263.576177 0.177E-03 0.494446 0.140E-02 0.011010 0.240E-04 2472.1119 + 406 -263.576173 0.177E-03 0.494421 0.140E-02 0.011010 0.239E-04 2474.3251 + 407 -263.576176 0.176E-03 0.494430 0.140E-02 0.011010 0.239E-04 2475.7938 + 409 -263.576153 0.176E-03 0.494228 0.140E-02 0.011008 0.238E-04 2476.9998 + 410 -263.576146 0.176E-03 0.494170 0.140E-02 0.011007 0.238E-04 2478.7611 + 411 -263.576148 0.176E-03 0.494173 0.139E-02 0.011007 0.237E-04 2480.7117 + 413 -263.576161 0.175E-03 0.494286 0.139E-02 0.011009 0.237E-04 2482.9617 + 414 -263.576177 0.175E-03 0.494430 0.140E-02 0.011011 0.237E-04 2485.0268 + 417 -263.576175 0.174E-03 0.494401 0.139E-02 0.011011 0.235E-04 2486.3280 + 418 -263.576166 0.174E-03 0.494356 0.138E-02 0.011009 0.235E-04 2489.3629 + 420 -263.576153 0.174E-03 0.494243 0.138E-02 0.011008 0.235E-04 2491.9282 + 421 -263.576157 0.173E-03 0.494301 0.138E-02 0.011008 0.234E-04 2495.6653 + 422 -263.576146 0.173E-03 0.494227 0.138E-02 0.011006 0.234E-04 2498.3129 + 423 -263.576134 0.173E-03 0.494133 0.138E-02 0.011004 0.234E-04 2500.2960 + 424 -263.576134 0.173E-03 0.494123 0.137E-02 0.011005 0.234E-04 2502.0797 + 427 -263.576143 0.172E-03 0.494239 0.137E-02 0.011005 0.233E-04 2504.4241 + 428 -263.576143 0.172E-03 0.494217 0.137E-02 0.011005 0.232E-04 2505.8720 + 430 -263.576144 0.171E-03 0.494216 0.136E-02 0.011006 0.231E-04 2509.3754 + 431 -263.576142 0.171E-03 0.494190 0.136E-02 0.011006 0.231E-04 2510.4023 + 432 -263.576133 0.171E-03 0.494115 0.136E-02 0.011004 0.230E-04 2513.9039 + 436 -263.576112 0.170E-03 0.493948 0.136E-02 0.011002 0.230E-04 2515.8871 + 437 -263.576108 0.170E-03 0.493923 0.135E-02 0.011001 0.229E-04 2517.2919 + 438 -263.576091 0.170E-03 0.493796 0.136E-02 0.010999 0.230E-04 2519.3830 + 439 -263.576101 0.170E-03 0.493870 0.136E-02 0.011000 0.230E-04 2521.0439 + 440 -263.576099 0.170E-03 0.493853 0.135E-02 0.011000 0.229E-04 2523.2904 + 441 -263.576106 0.170E-03 0.493922 0.135E-02 0.011001 0.229E-04 2526.1335 + 442 -263.576093 0.170E-03 0.493825 0.135E-02 0.010999 0.229E-04 2528.2260 + 444 -263.576101 0.169E-03 0.493890 0.135E-02 0.011000 0.228E-04 2529.6704 + 445 -263.576091 0.169E-03 0.493805 0.135E-02 0.010998 0.228E-04 2532.6664 + 448 -263.576074 0.169E-03 0.493677 0.135E-02 0.010996 0.228E-04 2536.6528 + 452 -263.576094 0.163E-03 0.493839 0.131E-02 0.010999 0.220E-04 2538.6827 + 453 -263.576090 0.163E-03 0.493798 0.131E-02 0.010998 0.219E-04 2539.8029 + 454 -263.576095 0.163E-03 0.493823 0.130E-02 0.010999 0.219E-04 2542.5668 + 455 -263.576093 0.162E-03 0.493800 0.130E-02 0.010999 0.218E-04 2544.8787 + 456 -263.576097 0.162E-03 0.493848 0.130E-02 0.010999 0.218E-04 2546.5877 + 459 -263.576085 0.162E-03 0.493749 0.129E-02 0.010998 0.217E-04 2548.9190 + 460 -263.576081 0.161E-03 0.493714 0.129E-02 0.010997 0.217E-04 2550.4308 + 462 -263.576093 0.161E-03 0.493825 0.129E-02 0.010999 0.217E-04 2552.4362 + 463 -263.576096 0.161E-03 0.493857 0.129E-02 0.010999 0.217E-04 2553.6542 + 466 -263.576089 0.162E-03 0.493760 0.129E-02 0.010999 0.217E-04 2554.9055 + 467 -263.576083 0.161E-03 0.493716 0.129E-02 0.010998 0.217E-04 2556.8106 + 468 -263.576075 0.161E-03 0.493647 0.129E-02 0.010997 0.217E-04 2557.8813 + 471 -263.576078 0.160E-03 0.493674 0.128E-02 0.010997 0.215E-04 2559.3326 + 472 -263.576088 0.160E-03 0.493748 0.128E-02 0.010999 0.215E-04 2560.7005 + 473 -263.576071 0.161E-03 0.493614 0.128E-02 0.010996 0.216E-04 2563.3118 + 474 -263.576078 0.161E-03 0.493676 0.128E-02 0.010997 0.216E-04 2564.9859 + 476 -263.576081 0.160E-03 0.493698 0.128E-02 0.010998 0.215E-04 2566.6881 + 479 -263.576093 0.160E-03 0.493789 0.128E-02 0.010999 0.215E-04 2571.5310 + 481 -263.576097 0.159E-03 0.493842 0.127E-02 0.010999 0.214E-04 2573.6100 + 482 -263.576107 0.159E-03 0.493924 0.127E-02 0.011001 0.214E-04 2575.5181 + 483 -263.576100 0.159E-03 0.493871 0.127E-02 0.011000 0.214E-04 2577.7178 + 484 -263.576102 0.159E-03 0.493886 0.127E-02 0.011000 0.213E-04 2579.5573 + 485 -263.576094 0.158E-03 0.493836 0.127E-02 0.010999 0.213E-04 2580.8429 + 487 -263.576101 0.156E-03 0.493917 0.125E-02 0.010999 0.208E-04 2586.2908 + 489 -263.576104 0.155E-03 0.493956 0.125E-02 0.010999 0.208E-04 2588.7117 + 490 -263.576111 0.155E-03 0.493997 0.125E-02 0.011001 0.207E-04 2590.5245 + 492 -263.576119 0.155E-03 0.494071 0.124E-02 0.011001 0.207E-04 2594.1477 + 493 -263.576113 0.154E-03 0.494036 0.124E-02 0.011000 0.207E-04 2595.6906 + 495 -263.576117 0.154E-03 0.494048 0.124E-02 0.011001 0.206E-04 2598.1621 + 496 -263.576106 0.154E-03 0.493953 0.124E-02 0.011000 0.206E-04 2600.2246 + 497 -263.576105 0.154E-03 0.493940 0.123E-02 0.011000 0.205E-04 2602.6313 + 498 -263.576105 0.153E-03 0.493924 0.123E-02 0.011000 0.205E-04 2603.7723 + 502 -263.576097 0.152E-03 0.493840 0.122E-02 0.010999 0.204E-04 2606.0128 + 504 -263.576104 0.152E-03 0.493885 0.122E-02 0.011000 0.203E-04 2608.2705 + 507 -263.576113 0.151E-03 0.493952 0.122E-02 0.011002 0.203E-04 2611.7656 + 511 -263.576122 0.150E-03 0.494038 0.121E-02 0.011003 0.201E-04 2613.7384 + 513 -263.576111 0.150E-03 0.493961 0.120E-02 0.011001 0.201E-04 2619.3670 + 519 -263.576128 0.149E-03 0.494103 0.120E-02 0.011003 0.199E-04 2621.7457 + 521 -263.576130 0.149E-03 0.494144 0.119E-02 0.011003 0.199E-04 2623.3908 + 523 -263.576118 0.148E-03 0.494041 0.119E-02 0.011001 0.199E-04 2624.9662 + 525 -263.576128 0.148E-03 0.494096 0.119E-02 0.011003 0.198E-04 2627.5471 + 527 -263.576127 0.148E-03 0.494091 0.119E-02 0.011003 0.198E-04 2628.7013 + 528 -263.576125 0.148E-03 0.494070 0.119E-02 0.011003 0.197E-04 2630.7291 + 530 -263.576133 0.147E-03 0.494141 0.118E-02 0.011004 0.197E-04 2633.0512 + 531 -263.576133 0.147E-03 0.494144 0.118E-02 0.011004 0.197E-04 2639.9494 + 536 -263.576110 0.147E-03 0.493971 0.118E-02 0.011000 0.197E-04 2641.9456 + 538 -263.576107 0.147E-03 0.493951 0.118E-02 0.011000 0.196E-04 2643.1925 + 539 -263.576117 0.147E-03 0.494032 0.118E-02 0.011001 0.196E-04 2645.0956 + 540 -263.576118 0.146E-03 0.494032 0.118E-02 0.011001 0.196E-04 2646.2086 + 541 -263.576119 0.146E-03 0.494037 0.117E-02 0.011002 0.196E-04 2647.7248 + 542 -263.576116 0.146E-03 0.494025 0.117E-02 0.011001 0.195E-04 2648.9623 + 544 -263.576114 0.145E-03 0.494011 0.117E-02 0.011001 0.195E-04 2652.1440 + 545 -263.576113 0.145E-03 0.493994 0.117E-02 0.011001 0.194E-04 2655.3073 + 547 -263.576130 0.145E-03 0.494117 0.117E-02 0.011003 0.195E-04 2656.5930 + 548 -263.576127 0.145E-03 0.494092 0.116E-02 0.011003 0.194E-04 2658.9389 + 550 -263.576133 0.145E-03 0.494129 0.116E-02 0.011004 0.194E-04 2660.0573 + 552 -263.576120 0.144E-03 0.494034 0.116E-02 0.011002 0.193E-04 2662.8587 + 554 -263.576110 0.144E-03 0.493955 0.116E-02 0.011001 0.193E-04 2664.6133 + 555 -263.576108 0.144E-03 0.493942 0.116E-02 0.011000 0.193E-04 2665.7159 + 556 -263.576105 0.144E-03 0.493918 0.115E-02 0.011000 0.192E-04 2669.3898 + 558 -263.576097 0.144E-03 0.493846 0.115E-02 0.010999 0.192E-04 2671.9968 + 559 -263.576104 0.144E-03 0.493901 0.115E-02 0.011000 0.192E-04 2674.0849 + 561 -263.576106 0.143E-03 0.493918 0.115E-02 0.011000 0.191E-04 2676.7941 + 562 -263.576106 0.143E-03 0.493919 0.115E-02 0.011000 0.191E-04 2679.1574 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.099974622580393E-002 + ------- + +.. >>>>> [ RES MEM : 5.244133 GB ] [ VIRT MEM : 15.119881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9759.735468 s ] [ CPU TIME: 578383.959395 s ] <<<<< .. + +* Number of generators 1310716 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.244251 GB ] [ VIRT MEM : 15.119881 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9759.762619 s ] [ CPU TIME: 578383.986418 s ] <<<<< .. + +* Number of selectors 1310716 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9187406004710661 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.50443872 +# PT2 -0.07166319 0.00014262 +# rPT2 -0.07088349 0.00014107 +# +# E+PT2 -263.57610191 0.00014262 +# E+rPT2 -263.57532220 0.00014107 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.825479548542940E-003 + E = -263.504438715669 + Variance = 0.493886207530302 +/- 1.144347420097437E-003 + PT norm = 0.104879674989027 +/- 9.100062826966796E-005 + PT2 = -7.166318954446491E-002 +/- 1.426168699489580E-004 + rPT2 = -7.088348915219127E-002 +/- 1.410651886722679E-004 + E+PT2 = -263.576101905213 +/- 1.426168699489580E-004 + E+rPT2 = -263.575322204821 +/- 1.410651886722679E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.22752566663 + Vee = 296.337164472071 + Vecp = 0.000000000000000E+000 + T = 263.303878308236 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0808 -263.60513704 + -0.0920 -263.60330863 + -0.1042 -263.60373555 + -0.1185 -263.60300439 + -0.1349 -263.60356558 + -0.1577 -263.60219817 + -0.1865 -263.60103720 + =========== =================== + +* Number of unique alpha determinants 220405 +* Number of unique beta determinants 220336 + +.. >>>>> [ RES MEM : 5.128532 GB ] [ VIRT MEM : 14.989574 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10641.766286 s ] [ CPU TIME: 579778.939159 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) 4.828909866511822 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5044387157 0.004825 0.215E-02 + 1 -263.5170356012 0.004529 0.619E-04 + 2 -263.5172034897 0.004463 0.588E-05 + 3 -263.5172233564 0.004451 0.113E-05 + 4 -263.5172275308 0.004437 0.229E-06 + 5 -263.5172283500 0.004425 0.462E-07 + 6 -263.5172285183 0.004420 0.104E-07 + 7 -263.5172285549 0.004418 0.234E-08 + 8 -263.5172285626 0.004417 0.468E-09 + 9 -263.5172285641 0.004416 0.988E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.906609 GB ] [ VIRT MEM : 18.347054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19419.357377 s ] [ CPU TIME: 590699.910034 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.367630 GB ] [ VIRT MEM : 15.220577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19419.587694 s ] [ CPU TIME: 590719.352708 s ] <<<<< .. + +* Energy of state 1 -263.5172285641335 +* S^2 of state 1 0.4415879210133697E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.348740 GB ] [ VIRT MEM : 15.215092 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19439.884523 s ] [ CPU TIME: 590958.299595 s ] <<<<< .. + +* Number of generators 2621438 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.878162 GB ] [ VIRT MEM : 14.742722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19441.469401 s ] [ CPU TIME: 591067.950890 s ] <<<<< .. + +* Number of selectors 2621438 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.5172285641335 + +.. >>>>> [ RES MEM : 5.185345 GB ] [ VIRT MEM : 15.050636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19442.614414 s ] [ CPU TIME: 591165.605679 s ] <<<<< .. + +* Number of generators 2621438 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.185345 GB ] [ VIRT MEM : 15.050636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19442.648412 s ] [ CPU TIME: 591165.639552 s ] <<<<< .. + +* Number of selectors 2621438 +* pt2_n_tasks_max 263 +* Number of tasks 2874166 +* Number of fragmented tasks 10443 +* Number of threads for PT2 128 +* Memory (Gb) 50.31359925962985 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.578621 0.206E-02 0.437225 0.165E-01 0.009121 0.254E-03 2067.2539 + 4 -263.580880 0.288E-02 0.456250 0.241E-01 0.009396 0.348E-03 2435.6251 + 5 -263.580579 0.218E-02 0.449948 0.192E-01 0.009426 0.266E-03 2733.0427 + 6 -263.581908 0.224E-02 0.460641 0.191E-01 0.009598 0.281E-03 3063.2915 + 7 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0.197E-04 13777.3256 + 595 -263.579839 0.149E-03 0.443478 0.121E-02 0.009329 0.197E-04 13786.3177 + 596 -263.579836 0.148E-03 0.443432 0.120E-02 0.009329 0.196E-04 13787.6071 + 597 -263.579840 0.146E-03 0.443469 0.119E-02 0.009330 0.192E-04 13792.2895 + 598 -263.579846 0.145E-03 0.443503 0.118E-02 0.009331 0.192E-04 13794.5021 + 599 -263.579848 0.145E-03 0.443520 0.118E-02 0.009331 0.192E-04 13801.8260 + 601 -263.579843 0.145E-03 0.443484 0.118E-02 0.009330 0.192E-04 13819.1381 + 602 -263.579846 0.145E-03 0.443495 0.118E-02 0.009331 0.192E-04 13823.3903 + 603 -263.579846 0.145E-03 0.443509 0.118E-02 0.009330 0.191E-04 13825.1346 + 604 -263.579846 0.144E-03 0.443525 0.117E-02 0.009330 0.191E-04 13833.2622 + 606 -263.579842 0.144E-03 0.443515 0.117E-02 0.009329 0.191E-04 13843.2840 + 607 -263.579844 0.144E-03 0.443535 0.117E-02 0.009330 0.190E-04 13848.3751 + 608 -263.579846 0.144E-03 0.443548 0.117E-02 0.009330 0.190E-04 13863.3306 + 609 -263.579837 0.144E-03 0.443469 0.117E-02 0.009329 0.190E-04 13865.8137 + 610 -263.579836 0.144E-03 0.443453 0.117E-02 0.009329 0.190E-04 13869.3933 + 611 -263.579837 0.143E-03 0.443466 0.117E-02 0.009329 0.189E-04 13881.0583 + 612 -263.579833 0.143E-03 0.443435 0.117E-02 0.009328 0.189E-04 13892.8254 + 614 -263.579835 0.143E-03 0.443437 0.116E-02 0.009329 0.189E-04 13900.1029 + 616 -263.579829 0.142E-03 0.443384 0.116E-02 0.009328 0.188E-04 13911.8086 + 617 -263.579840 0.143E-03 0.443472 0.116E-02 0.009330 0.188E-04 13914.7438 + 618 -263.579851 0.143E-03 0.443547 0.116E-02 0.009331 0.189E-04 13923.6471 + 619 -263.579850 0.143E-03 0.443542 0.116E-02 0.009331 0.189E-04 13929.9033 + 620 -263.579858 0.143E-03 0.443606 0.116E-02 0.009332 0.189E-04 13932.0631 + 621 -263.579860 0.142E-03 0.443631 0.116E-02 0.009332 0.188E-04 13938.1252 + 622 -263.579866 0.142E-03 0.443675 0.116E-02 0.009333 0.188E-04 13946.0493 + 623 -263.579860 0.142E-03 0.443625 0.116E-02 0.009332 0.188E-04 13947.7666 + 624 -263.579858 0.142E-03 0.443600 0.115E-02 0.009332 0.188E-04 13953.6199 + 625 -263.579863 0.142E-03 0.443646 0.115E-02 0.009333 0.188E-04 13969.7630 + 626 -263.579860 0.142E-03 0.443628 0.115E-02 0.009332 0.187E-04 13971.9263 + 627 -263.579856 0.141E-03 0.443612 0.115E-02 0.009332 0.187E-04 13979.5079 + 628 -263.579851 0.141E-03 0.443563 0.115E-02 0.009331 0.187E-04 13984.9812 + 630 -263.579856 0.141E-03 0.443608 0.115E-02 0.009332 0.187E-04 13990.8167 + 632 -263.579856 0.141E-03 0.443619 0.115E-02 0.009332 0.186E-04 14000.3894 + 633 -263.579851 0.141E-03 0.443579 0.115E-02 0.009331 0.186E-04 14018.4171 + 636 -263.579845 0.141E-03 0.443509 0.114E-02 0.009330 0.186E-04 14019.8059 + 637 -263.579851 0.140E-03 0.443560 0.114E-02 0.009331 0.186E-04 14023.5559 + 638 -263.579852 0.140E-03 0.443561 0.114E-02 0.009331 0.185E-04 14036.3425 + 639 -263.579846 0.140E-03 0.443512 0.114E-02 0.009331 0.185E-04 14048.8999 + 640 -263.579853 0.140E-03 0.443560 0.114E-02 0.009332 0.185E-04 14056.7767 + 641 -263.579843 0.140E-03 0.443480 0.114E-02 0.009330 0.185E-04 14061.7080 + 642 -263.579836 0.140E-03 0.443430 0.114E-02 0.009329 0.185E-04 14064.9392 + 643 -263.579837 0.140E-03 0.443443 0.114E-02 0.009329 0.185E-04 14067.5425 + 644 -263.579845 0.140E-03 0.443492 0.114E-02 0.009331 0.185E-04 14070.1229 + 645 -263.579841 0.140E-03 0.443457 0.114E-02 0.009330 0.185E-04 14081.5651 + 646 -263.579846 0.140E-03 0.443504 0.114E-02 0.009331 0.185E-04 14092.3027 + 649 -263.579856 0.139E-03 0.443606 0.114E-02 0.009331 0.184E-04 14094.5992 + 650 -263.579857 0.139E-03 0.443624 0.114E-02 0.009332 0.184E-04 14096.9009 + 651 -263.579855 0.139E-03 0.443624 0.113E-02 0.009331 0.184E-04 14101.8800 + 652 -263.579862 0.139E-03 0.443682 0.113E-02 0.009332 0.184E-04 14106.8770 + 653 -263.579858 0.139E-03 0.443645 0.113E-02 0.009332 0.183E-04 14109.6165 + 654 -263.579852 0.139E-03 0.443588 0.113E-02 0.009331 0.183E-04 14110.6654 + 655 -263.579859 0.139E-03 0.443651 0.113E-02 0.009332 0.183E-04 14111.8425 + 656 -263.579856 0.139E-03 0.443624 0.113E-02 0.009331 0.183E-04 14124.3124 + 657 -263.579865 0.139E-03 0.443698 0.113E-02 0.009332 0.183E-04 14136.7899 + 658 -263.579863 0.138E-03 0.443677 0.113E-02 0.009332 0.183E-04 14139.4182 + 659 -263.579854 0.139E-03 0.443600 0.113E-02 0.009331 0.183E-04 14143.3747 + 660 -263.579854 0.138E-03 0.443595 0.113E-02 0.009331 0.182E-04 14145.9700 + 661 -263.579853 0.138E-03 0.443593 0.113E-02 0.009331 0.182E-04 14154.0937 + 662 -263.579852 0.138E-03 0.443587 0.113E-02 0.009331 0.182E-04 14158.4784 + 663 -263.579856 0.138E-03 0.443633 0.112E-02 0.009331 0.182E-04 14167.2739 + 664 -263.579856 0.138E-03 0.443627 0.112E-02 0.009331 0.181E-04 14172.9251 + 665 -263.579862 0.137E-03 0.443649 0.112E-02 0.009332 0.181E-04 14176.1907 + 666 -263.579858 0.137E-03 0.443627 0.112E-02 0.009331 0.181E-04 14182.3824 + 667 -263.579862 0.137E-03 0.443640 0.112E-02 0.009333 0.181E-04 14183.5286 + 668 -263.579856 0.137E-03 0.443599 0.112E-02 0.009332 0.181E-04 14185.1154 + 669 -263.579860 0.137E-03 0.443620 0.112E-02 0.009332 0.181E-04 14200.3951 + 670 -263.579863 0.137E-03 0.443631 0.111E-02 0.009333 0.181E-04 14202.8649 + 671 -263.579861 0.137E-03 0.443609 0.111E-02 0.009333 0.181E-04 14205.5703 + 672 -263.579864 0.136E-03 0.443638 0.111E-02 0.009333 0.180E-04 14213.0219 + 673 -263.579863 0.136E-03 0.443621 0.111E-02 0.009333 0.180E-04 14214.8810 + 674 -263.579867 0.136E-03 0.443640 0.111E-02 0.009334 0.180E-04 14217.9079 + 675 -263.579869 0.136E-03 0.443662 0.111E-02 0.009334 0.180E-04 14222.4504 + 676 -263.579864 0.136E-03 0.443617 0.111E-02 0.009333 0.180E-04 14229.7494 + 678 -263.579852 0.136E-03 0.443523 0.111E-02 0.009332 0.180E-04 14231.5947 + 679 -263.579848 0.136E-03 0.443503 0.110E-02 0.009331 0.179E-04 14245.4151 + 681 -263.579848 0.135E-03 0.443494 0.110E-02 0.009331 0.179E-04 14252.6033 + 682 -263.579840 0.135E-03 0.443430 0.110E-02 0.009330 0.179E-04 14264.0343 + 683 -263.579839 0.135E-03 0.443424 0.110E-02 0.009330 0.179E-04 14269.4721 + 684 -263.579832 0.135E-03 0.443372 0.110E-02 0.009329 0.179E-04 14281.0142 + 685 -263.579839 0.135E-03 0.443414 0.110E-02 0.009330 0.179E-04 14291.5910 + 686 -263.579839 0.135E-03 0.443420 0.110E-02 0.009330 0.178E-04 14297.6148 + 687 -263.579842 0.135E-03 0.443452 0.110E-02 0.009330 0.178E-04 14305.6910 + 689 -263.579839 0.134E-03 0.443430 0.109E-02 0.009330 0.178E-04 14311.5358 + 690 -263.579835 0.134E-03 0.443398 0.109E-02 0.009329 0.178E-04 14313.2498 + 691 -263.579831 0.134E-03 0.443362 0.109E-02 0.009329 0.177E-04 14323.4167 + 694 -263.579831 0.134E-03 0.443359 0.109E-02 0.009329 0.177E-04 14338.6365 + 698 -263.579806 0.132E-03 0.443140 0.107E-02 0.009326 0.174E-04 14346.7629 + 699 -263.579802 0.132E-03 0.443112 0.107E-02 0.009325 0.173E-04 14347.8871 + 700 -263.579792 0.132E-03 0.443030 0.107E-02 0.009324 0.174E-04 14354.7850 + 701 -263.579785 0.132E-03 0.442972 0.107E-02 0.009323 0.174E-04 14362.5216 + 703 -263.579791 0.131E-03 0.443049 0.107E-02 0.009323 0.173E-04 14371.3901 + 706 -263.579800 0.131E-03 0.443129 0.107E-02 0.009325 0.173E-04 14375.2920 + 707 -263.579801 0.131E-03 0.443130 0.107E-02 0.009325 0.173E-04 14379.4265 + 708 -263.579803 0.131E-03 0.443135 0.107E-02 0.009325 0.172E-04 14388.4966 + 709 -263.579799 0.131E-03 0.443103 0.107E-02 0.009325 0.172E-04 14392.9921 + 710 -263.579800 0.130E-03 0.443111 0.106E-02 0.009325 0.172E-04 14404.7238 + 711 -263.579798 0.130E-03 0.443100 0.106E-02 0.009324 0.172E-04 14409.5968 + 712 -263.579784 0.131E-03 0.442987 0.107E-02 0.009323 0.172E-04 14411.9507 + 713 -263.579787 0.131E-03 0.443000 0.107E-02 0.009323 0.172E-04 14422.7093 + 714 -263.579794 0.131E-03 0.443042 0.107E-02 0.009324 0.172E-04 14426.0855 + 715 -263.579792 0.130E-03 0.443027 0.106E-02 0.009324 0.172E-04 14437.0110 + 718 -263.579800 0.130E-03 0.443105 0.106E-02 0.009325 0.172E-04 14454.7121 + 719 -263.579803 0.130E-03 0.443120 0.106E-02 0.009325 0.172E-04 14458.8685 + 720 -263.579796 0.130E-03 0.443059 0.106E-02 0.009324 0.172E-04 14470.8150 + 723 -263.579816 0.130E-03 0.443220 0.106E-02 0.009327 0.172E-04 14474.2473 + 724 -263.579821 0.130E-03 0.443253 0.106E-02 0.009328 0.172E-04 14476.2889 + 725 -263.579817 0.130E-03 0.443227 0.106E-02 0.009327 0.172E-04 14486.3549 + 729 -263.579824 0.130E-03 0.443280 0.106E-02 0.009328 0.172E-04 14488.6236 + 730 -263.579831 0.130E-03 0.443326 0.106E-02 0.009329 0.172E-04 14491.0847 + 731 -263.579827 0.130E-03 0.443290 0.106E-02 0.009329 0.172E-04 14494.1798 + 732 -263.579830 0.130E-03 0.443328 0.106E-02 0.009329 0.172E-04 14501.8939 + 734 -263.579830 0.129E-03 0.443328 0.106E-02 0.009329 0.171E-04 14507.1666 + 735 -263.579824 0.129E-03 0.443271 0.106E-02 0.009328 0.171E-04 14516.4144 + 737 -263.579828 0.129E-03 0.443304 0.105E-02 0.009329 0.171E-04 14519.8916 + 738 -263.579835 0.129E-03 0.443377 0.105E-02 0.009330 0.171E-04 14522.5495 + 739 -263.579844 0.129E-03 0.443452 0.105E-02 0.009331 0.171E-04 14526.5951 + 740 -263.579843 0.129E-03 0.443439 0.105E-02 0.009330 0.171E-04 14530.9765 + 741 -263.579844 0.129E-03 0.443460 0.105E-02 0.009331 0.170E-04 14545.0219 + 742 -263.579848 0.129E-03 0.443477 0.105E-02 0.009331 0.170E-04 14548.0723 + 743 -263.579845 0.129E-03 0.443449 0.105E-02 0.009331 0.170E-04 14551.9137 + 744 -263.579840 0.129E-03 0.443408 0.105E-02 0.009330 0.170E-04 14559.7562 + 746 -263.579846 0.128E-03 0.443476 0.105E-02 0.009331 0.170E-04 14573.5057 + 747 -263.579847 0.128E-03 0.443491 0.105E-02 0.009331 0.169E-04 14581.5164 + 748 -263.579850 0.128E-03 0.443527 0.105E-02 0.009331 0.169E-04 14588.9026 + 750 -263.579819 0.126E-03 0.443311 0.103E-02 0.009326 0.166E-04 14591.7943 + 751 -263.579819 0.126E-03 0.443310 0.103E-02 0.009326 0.166E-04 14594.3599 + 752 -263.579833 0.127E-03 0.443431 0.104E-02 0.009328 0.166E-04 14596.6754 + 753 -263.579837 0.126E-03 0.443464 0.104E-02 0.009329 0.166E-04 14605.1446 + 757 -263.579837 0.126E-03 0.443464 0.103E-02 0.009329 0.166E-04 14610.3989 + 758 -263.579839 0.126E-03 0.443490 0.103E-02 0.009329 0.166E-04 14612.8946 + 759 -263.579842 0.126E-03 0.443501 0.103E-02 0.009329 0.166E-04 14620.8660 + 760 -263.579834 0.126E-03 0.443440 0.103E-02 0.009328 0.166E-04 14624.3007 + 761 -263.579832 0.126E-03 0.443423 0.103E-02 0.009328 0.165E-04 14628.6497 + 762 -263.579831 0.126E-03 0.443401 0.103E-02 0.009328 0.165E-04 14637.0340 + 764 -263.579828 0.125E-03 0.443371 0.103E-02 0.009328 0.165E-04 14641.5570 + 765 -263.579825 0.125E-03 0.443343 0.103E-02 0.009327 0.165E-04 14645.2366 + 766 -263.579822 0.125E-03 0.443331 0.102E-02 0.009327 0.164E-04 14652.4662 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.326496059784414E-003 + ------- + +.. >>>>> [ RES MEM : 4.969627 GB ] [ VIRT MEM : 14.890190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34107.884454 s ] [ CPU TIME: 2461823.012305 s ] <<<<< .. + +* Number of generators 2621438 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.006588 GB ] [ VIRT MEM : 14.928165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34107.944471 s ] [ CPU TIME: 2461823.071241 s ] <<<<< .. + +* Number of selectors 2621438 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9292279656288386 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.51722856 +# PT2 -0.06259096 0.00012490 +# rPT2 -0.06201259 0.00012374 +# +# E+PT2 -263.57981952 0.00012490 +# E+rPT2 -263.57924116 0.00012374 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 4.415879210133697E-003 + E = -263.517228564133 + Variance = 0.443308401500942 +/- 1.023323250027515E-003 + PT norm = 9.657378557240269E-002 +/- 8.502315826163640E-005 + PT2 = -6.259095501820991E-002 +/- 1.248986622199811E-004 + rPT2 = -6.201259479717704E-002 +/- 1.237445590773267E-004 + E+PT2 = -263.579819519152 +/- 1.248986622199811E-004 + E+rPT2 = -263.579241158931 +/- 1.237445590773267E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.23814140987 + Vee = 296.310715577079 + Vecp = 0.000000000000000E+000 + T = 263.328153097999 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0709 -263.60663688 + -0.0808 -263.60589948 + -0.0920 -263.60451039 + -0.1042 -263.60440684 + -0.1185 -263.60369944 + -0.1349 -263.60394489 + -0.1577 -263.60278386 + =========== =================== + +* Number of unique alpha determinants 373080 +* Number of unique beta determinants 372844 + +.. >>>>> [ RES MEM : 6.329399 GB ] [ VIRT MEM : 16.360767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36866.087037 s ] [ CPU TIME: 2465233.518291 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) 9.302165869623423 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5172285641 0.004416 0.189E-02 + 1 -263.5286475039 0.003983 0.183E-03 + 2 -263.5288751028 0.003988 0.131E-04 + 3 -263.5289083981 0.004004 0.184E-05 + 4 -263.5289148383 0.004004 0.362E-06 + 5 -263.5289163229 0.003995 0.756E-07 + 6 -263.5289166296 0.003990 0.193E-07 + 7 -263.5289167024 0.003989 0.465E-08 + 8 -263.5289167192 0.003989 0.100E-08 + 9 -263.5289167227 0.003989 0.187E-09 + 10 -263.5289167233 0.003988 0.347E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.340103 GB ] [ VIRT MEM : 22.244328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66810.754517 s ] [ CPU TIME: 2498968.375723 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.871376 GB ] [ VIRT MEM : 15.836109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66811.284207 s ] [ CPU TIME: 2498984.008787 s ] <<<<< .. + +* Energy of state 1 -263.5289167233309 +* S^2 of state 1 0.3988435015664863E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.855457 GB ] [ VIRT MEM : 15.836109 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66843.953432 s ] [ CPU TIME: 2499255.291047 s ] <<<<< .. + +* Number of generators 5242873 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.052509 GB ] [ VIRT MEM : 16.113068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66846.695858 s ] [ CPU TIME: 2499379.380021 s ] <<<<< .. + +* Number of selectors 5242873 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.5289167233309 + +.. >>>>> [ RES MEM : 6.677876 GB ] [ VIRT MEM : 16.738564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66849.016785 s ] [ CPU TIME: 2499576.835028 s ] <<<<< .. + +* Number of generators 5242873 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 6.677876 GB ] [ VIRT MEM : 16.738564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66849.076986 s ] [ CPU TIME: 2499576.895098 s ] <<<<< .. + +* Number of selectors 5242873 +* pt2_n_tasks_max 525 +* Number of tasks 5677619 +* Number of fragmented tasks 11241 +* Number of threads for PT2 128 +* Memory (Gb) 58.56300021227449 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.585638 0.115E-02 0.412741 0.132E-01 0.008229 0.112E-03 5520.8615 + 4 -263.585956 0.854E-03 0.417146 0.102E-01 0.008240 0.762E-04 6535.5262 + 5 -263.585278 0.974E-03 0.414677 0.803E-02 0.008102 0.161E-03 7436.9791 + 6 -263.584767 0.946E-03 0.410842 0.764E-02 0.008020 0.155E-03 8355.6725 + 7 -263.584619 0.804E-03 0.408943 0.667E-02 0.008010 0.129E-03 9051.6473 + 8 -263.584591 0.692E-03 0.406745 0.607E-02 0.008041 0.115E-03 9870.4480 + 9 -263.584680 0.614E-03 0.406289 0.533E-02 0.008072 0.106E-03 10602.0948 + 10 -263.584176 0.749E-03 0.401216 0.709E-02 0.008023 0.105E-03 10703.6841 + 11 -263.583798 0.777E-03 0.397635 0.734E-02 0.007983 0.104E-03 10830.2311 + 12 -263.584302 0.895E-03 0.402190 0.824E-02 0.008039 0.113E-03 11271.6671 + 13 -263.584347 0.826E-03 0.402759 0.758E-02 0.008039 0.104E-03 11410.7910 + 14 -263.584712 0.849E-03 0.405336 0.744E-02 0.008091 0.111E-03 11875.2974 + 15 -263.585087 0.876E-03 0.408310 0.755E-02 0.008136 0.113E-03 12080.7750 + 16 -263.584992 0.824E-03 0.407605 0.709E-02 0.008124 0.106E-03 12137.0835 + 17 -263.585041 0.772E-03 0.407917 0.665E-02 0.008136 0.100E-03 12255.2463 + 18 -263.584857 0.751E-03 0.406312 0.647E-02 0.008113 0.974E-04 12581.0299 + 19 -263.584551 0.777E-03 0.403868 0.663E-02 0.008072 0.100E-03 13045.8424 + 20 -263.584684 0.749E-03 0.404569 0.633E-02 0.008096 0.980E-04 13513.0657 + 21 -263.584504 0.735E-03 0.403453 0.612E-02 0.008066 0.978E-04 13569.4353 + 22 -263.584255 0.743E-03 0.401208 0.625E-02 0.008039 0.972E-04 13707.3792 + 23 -263.584248 0.710E-03 0.401834 0.600E-02 0.008027 0.936E-04 13820.6377 + 24 -263.584335 0.685E-03 0.402432 0.578E-02 0.008040 0.906E-04 13990.5062 + 25 -263.584426 0.661E-03 0.402920 0.555E-02 0.008054 0.879E-04 14109.4141 + 26 -263.584205 0.673E-03 0.401096 0.564E-02 0.008027 0.888E-04 14204.2640 + 27 -263.584051 0.666E-03 0.400196 0.550E-02 0.008001 0.894E-04 14648.0799 + 28 -263.583880 0.663E-03 0.398951 0.546E-02 0.007979 0.886E-04 14978.1803 + 29 -263.583743 0.655E-03 0.397618 0.544E-02 0.007964 0.867E-04 15305.3578 + 30 -263.583490 0.681E-03 0.395473 0.566E-02 0.007932 0.896E-04 15601.8194 + 31 -263.583643 0.676E-03 0.396725 0.562E-02 0.007952 0.889E-04 15707.8006 + 32 -263.583574 0.658E-03 0.396223 0.546E-02 0.007941 0.867E-04 16041.0294 + 33 -263.583385 0.665E-03 0.394521 0.553E-02 0.007920 0.873E-04 16183.5025 + 34 -263.583299 0.651E-03 0.393844 0.541E-02 0.007907 0.856E-04 16519.2395 + 35 -263.583452 0.647E-03 0.394811 0.533E-02 0.007932 0.860E-04 16625.8596 + 36 -263.583208 0.675E-03 0.392821 0.555E-02 0.007899 0.896E-04 16746.1910 + 37 -263.583175 0.656E-03 0.392640 0.540E-02 0.007893 0.867E-04 16840.8543 + 38 -263.583178 0.638E-03 0.392793 0.526E-02 0.007891 0.844E-04 16927.7470 + 39 -263.583246 0.625E-03 0.393492 0.517E-02 0.007898 0.825E-04 17043.7794 + 40 -263.583270 0.610E-03 0.393689 0.505E-02 0.007900 0.804E-04 17167.7221 + 41 -263.583282 0.595E-03 0.393797 0.492E-02 0.007901 0.784E-04 17345.3359 + 42 -263.583227 0.583E-03 0.393548 0.481E-02 0.007891 0.771E-04 17519.3608 + 43 -263.583142 0.575E-03 0.393123 0.471E-02 0.007877 0.768E-04 17748.7247 + 44 -263.583232 0.569E-03 0.394002 0.469E-02 0.007886 0.755E-04 17818.0743 + 45 -263.583152 0.562E-03 0.393526 0.461E-02 0.007873 0.749E-04 17931.1545 + 46 -263.583381 0.593E-03 0.395436 0.486E-02 0.007901 0.786E-04 17994.4481 + 47 -263.583365 0.580E-03 0.395482 0.475E-02 0.007896 0.771E-04 18146.5287 + 48 -263.583362 0.568E-03 0.395600 0.465E-02 0.007892 0.755E-04 18248.6760 + 49 -263.583448 0.561E-03 0.396240 0.458E-02 0.007903 0.748E-04 18342.1072 + 50 -263.583452 0.549E-03 0.396171 0.449E-02 0.007905 0.733E-04 18433.7277 + 51 -263.583468 0.539E-03 0.396450 0.442E-02 0.007904 0.719E-04 18512.0364 + 52 -263.583403 0.533E-03 0.395931 0.436E-02 0.007896 0.710E-04 18585.3372 + 53 -263.583572 0.549E-03 0.397261 0.448E-02 0.007918 0.731E-04 18628.3448 + 54 -263.583650 0.546E-03 0.397977 0.447E-02 0.007926 0.723E-04 18708.4050 + 55 -263.583768 0.549E-03 0.398827 0.447E-02 0.007944 0.731E-04 18779.1213 + 56 -263.583659 0.550E-03 0.397814 0.451E-02 0.007933 0.727E-04 18804.3199 + 57 -263.583740 0.546E-03 0.398397 0.446E-02 0.007945 0.725E-04 18808.3283 + 58 -263.583712 0.538E-03 0.398324 0.439E-02 0.007938 0.714E-04 18907.0095 + 59 -263.583692 0.529E-03 0.397940 0.433E-02 0.007939 0.702E-04 18913.9009 + 60 -263.583623 0.525E-03 0.397361 0.430E-02 0.007930 0.695E-04 18966.3377 + 61 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0.396143 0.380E-02 0.007881 0.606E-04 20490.8904 + 89 -263.583376 0.459E-03 0.396266 0.378E-02 0.007885 0.601E-04 20541.6383 + 90 -263.583422 0.457E-03 0.396680 0.376E-02 0.007890 0.597E-04 20565.3392 + 91 -263.583420 0.452E-03 0.396647 0.372E-02 0.007890 0.590E-04 20664.9866 + 92 -263.583403 0.447E-03 0.396504 0.368E-02 0.007888 0.584E-04 20725.7857 + 93 -263.583403 0.442E-03 0.396531 0.364E-02 0.007887 0.578E-04 20787.1345 + 94 -263.583346 0.441E-03 0.396047 0.364E-02 0.007880 0.576E-04 20799.7977 + 95 -263.583332 0.438E-03 0.395851 0.361E-02 0.007881 0.573E-04 20838.6259 + 96 -263.583302 0.434E-03 0.395603 0.358E-02 0.007877 0.568E-04 20905.4046 + 97 -263.583305 0.430E-03 0.395783 0.354E-02 0.007875 0.563E-04 20991.7723 + 98 -263.583335 0.426E-03 0.396067 0.352E-02 0.007878 0.558E-04 21026.4592 + 100 -263.583475 0.431E-03 0.397295 0.357E-02 0.007895 0.560E-04 21094.8473 + 101 -263.583466 0.426E-03 0.397194 0.353E-02 0.007894 0.555E-04 21121.4249 + 102 -263.583496 0.423E-03 0.397378 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0.392750 0.913E-03 0.007826 0.139E-04 39918.6216 + 1147 -263.582925 0.109E-03 0.392734 0.912E-03 0.007826 0.139E-04 39941.7731 + 1149 -263.582925 0.108E-03 0.392736 0.911E-03 0.007826 0.138E-04 39953.7746 + 1151 -263.582928 0.108E-03 0.392757 0.909E-03 0.007826 0.138E-04 39968.6394 + 1152 -263.582925 0.108E-03 0.392743 0.909E-03 0.007826 0.138E-04 39970.4614 + 1153 -263.582922 0.108E-03 0.392717 0.908E-03 0.007825 0.138E-04 39977.9151 + 1154 -263.582922 0.108E-03 0.392724 0.908E-03 0.007825 0.138E-04 39982.3114 + 1155 -263.582925 0.108E-03 0.392742 0.907E-03 0.007826 0.138E-04 39994.7806 + 1156 -263.582930 0.108E-03 0.392783 0.907E-03 0.007826 0.138E-04 40004.3505 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.827859085960502E-003 + ------- + +.. >>>>> [ RES MEM : 6.458588 GB ] [ VIRT MEM : 16.729313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106880.407957 s ] [ CPU TIME: 7605360.372264 s ] <<<<< .. + +* Number of generators 5242873 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.382046 GB ] [ VIRT MEM : 16.652649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106880.572768 s ] [ CPU TIME: 7605360.535966 s ] <<<<< .. + +* Number of selectors 5242873 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9390495261683862 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.52891672 +# PT2 -0.05402633 0.00010819 +# rPT2 -0.05360670 0.00010735 +# +# E+PT2 -263.58294305 0.00010819 +# E+rPT2 -263.58252343 0.00010735 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.988435015664863E-003 + E = -263.528916723331 + Variance = 0.392885167782832 +/- 9.083961398391626E-004 + PT norm = 8.847518909819013E-002 +/- 7.812847133068792E-005 + PT2 = -5.402632813822259E-002 +/- 1.081932826016264E-004 + rPT2 = -5.360670242557220E-002 +/- 1.073529389232714E-004 + E+PT2 = -263.582943051469 +/- 1.081932826016264E-004 + E+rPT2 = -263.582523425756 +/- 1.073529389232714E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.24881314214 + Vee = 296.286877017864 + Vecp = 0.000000000000000E+000 + T = 263.350975230288 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0620 -263.60345535 + -0.0709 -263.60495560 + -0.0808 -263.60517304 + -0.0920 -263.60450889 + -0.1042 -263.60443708 + -0.1185 -263.60390882 + -0.1349 -263.60405133 + =========== =================== + +* Number of unique alpha determinants 632614 +* Number of unique beta determinants 632420 + +.. >>>>> [ RES MEM : 9.248440 GB ] [ VIRT MEM : 19.614567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117271.615934 s ] [ CPU TIME: 7617034.210360 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) 18.00819271430373 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5289167233 0.003988 0.167E-02 + 1 -263.5393999840 0.003562 0.961E-04 + 2 -263.5395851986 0.003537 0.649E-05 + 3 -263.5396086883 0.003536 0.124E-05 + 4 -263.5396136131 0.003527 0.261E-06 + 5 -263.5396146054 0.003516 0.580E-07 + 6 -263.5396148247 0.003512 0.155E-07 + 7 -263.5396148841 0.003510 0.451E-08 + 8 -263.5396149003 0.003510 0.123E-08 + 9 -263.5396149043 0.003509 0.261E-09 + 10 -263.5396149052 0.003509 0.515E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.827557 GB ] [ VIRT MEM : 31.744240 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170949.127999 s ] [ CPU TIME: 7676725.843621 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.890079 GB ] [ VIRT MEM : 18.929771 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170950.207606 s ] [ CPU TIME: 7676731.278346 s ] <<<<< .. + +* Energy of state 1 -263.5396149051737 +* S^2 of state 1 0.3509050378064752E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 8.910191 GB ] [ VIRT MEM : 18.959557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171017.369732 s ] [ CPU TIME: 7677262.557213 s ] <<<<< .. + +* Number of generators 10485746 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.118084 GB ] [ VIRT MEM : 19.459965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171022.912771 s ] [ CPU TIME: 7677439.442770 s ] <<<<< .. + +* Number of selectors 10485746 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5396149051737 + +.. >>>>> [ RES MEM : 10.524742 GB ] [ VIRT MEM : 20.870937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171028.894821 s ] [ CPU TIME: 7677941.558479 s ] <<<<< .. + +* Number of generators 10485746 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 10.524742 GB ] [ VIRT MEM : 20.870937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 171029.028678 s ] [ CPU TIME: 7677941.692176 s ] <<<<< .. + +* Number of selectors 10485746 +* pt2_n_tasks_max 870 +* Number of tasks 11122473 +* Number of fragmented tasks 11597 +* Number of threads for PT2 128 +* Memory (Gb) 59.15755923621357 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== diff --git a/output/pyrazine_opt.fci2.out b/output/pyrazine_opt.fci2.out new file mode 100644 index 0000000..c1e9528 --- /dev/null +++ b/output/pyrazine_opt.fci2.out @@ -0,0 +1,2983 @@ +Master : irene5585 +Slaves : irene5586,irene5611,irene5698,irene5701,irene5695,irene5693,irene5709,irene5613,irene5694 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyrazine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 26/06/2021 19:03:53 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : pyrazine_opt + + +Task server running : tcp://10.131.10.184:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015270 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000284 s ] [ CPU TIME: 0.042788 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089595 s ] [ CPU TIME: 6.091437 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019012 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103165 s ] [ CPU TIME: 7.813914 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019012 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.118927 s ] [ CPU TIME: 9.814617 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019012 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.179875 s ] [ CPU TIME: 17.555893 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.202691 s ] [ CPU TIME: 20.449017 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.205624 s ] [ CPU TIME: 20.819734 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019299 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.252839 s ] [ CPU TIME: 26.795949 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019299 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.256544 s ] [ CPU TIME: 27.265539 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019352 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.261242 s ] [ CPU TIME: 27.816893 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.267135 s ] [ CPU TIME: 28.515177 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.268687 s ] [ CPU TIME: 28.712943 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019566 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.272410 s ] [ CPU TIME: 29.176350 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022041 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.352827 s ] [ CPU TIME: 35.143928 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022255 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.355752 s ] [ CPU TIME: 35.519935 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022324 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.361546 s ] [ CPU TIME: 36.255693 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.373376 s ] [ CPU TIME: 37.756919 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022354 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.376831 s ] [ CPU TIME: 38.198411 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +N 7.000000 -1.410893 0.000000 0.000000 +N 7.000000 1.410893 0.000000 0.000000 +C 6.000000 -0.695926 1.128146 0.000000 +C 6.000000 -0.695926 -1.128146 0.000000 +C 6.000000 0.695926 1.128146 0.000000 +C 6.000000 0.695926 -1.128146 0.000000 +H 1.000000 -1.244806 2.057184 0.000000 +H 1.000000 -1.244806 -2.057184 0.000000 +H 1.000000 1.244806 2.057184 0.000000 +H 1.000000 1.244806 -2.057184 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0791 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 113.836784362793 MB + Number of AO integrals : 9730229 + cpu time : 413.953497000000 s + wall time : 3.47704410552979 s ( x 119.053277564602 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.161427 GB ] [ VIRT MEM : 8.992596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.665471 s ] [ CPU TIME: 431.553190 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.092056 GB ] [ VIRT MEM : 12.722069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.762351 s ] [ CPU TIME: 440.936565 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.092056 GB ] [ VIRT MEM : 12.722069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.763441 s ] [ CPU TIME: 441.080211 s ] <<<<< .. + + 1.818182 % in 3.43784594535828 s 284.297729492188 MB + Molecular integrals provided: + Size of MO map 284.297729492188 MB + Number of MO integrals: 14908530 + cpu time : 403.591474000000 s + wall time : 4.08038592338562 s ( x 98.9101231054949 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.873917 GB ] [ VIRT MEM : 9.756447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.744429 s ] [ CPU TIME: 835.994243 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.873917 GB ] [ VIRT MEM : 9.756447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.745980 s ] [ CPU TIME: 836.194613 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 10485760 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.873974 GB ] [ VIRT MEM : 9.756447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.786651 s ] [ CPU TIME: 841.360171 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.873974 GB ] [ VIRT MEM : 9.756447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.787607 s ] [ CPU TIME: 841.482668 s ] <<<<< .. + +* Dimension of the psi arrays 10485760 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.508945 GB ] [ VIRT MEM : 10.382431 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.963196 s ] [ CPU TIME: 1279.458928 s ] <<<<< .. + + Read psi_coef 10485760 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.650906 GB ] [ VIRT MEM : 10.539665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.194267 s ] [ CPU TIME: 1387.928510 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.650906 GB ] [ VIRT MEM : 10.539665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.213754 s ] [ CPU TIME: 1387.928878 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.650906 GB ] [ VIRT MEM : 10.539665 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.214915 s ] [ CPU TIME: 1387.929149 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 632614 +* Number of unique beta determinants 632420 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 4.611168 GB ] [ VIRT MEM : 15.082340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.383257 s ] [ CPU TIME: 1976.454231 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 4.611168 GB ] [ VIRT MEM : 15.082340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.383987 s ] [ CPU TIME: 1976.532634 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 4.611168 GB ] [ VIRT MEM : 15.082340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.385664 s ] [ CPU TIME: 1976.706036 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.621387 GB ] [ VIRT MEM : 15.137825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.554601 s ] [ CPU TIME: 1998.165749 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.621387 GB ] [ VIRT MEM : 15.137825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.561567 s ] [ CPU TIME: 1999.052099 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 4.624359 GB ] [ VIRT MEM : 15.137825 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.666203 s ] [ CPU TIME: 2012.445138 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 5.204277 GB ] [ VIRT MEM : 15.074047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.119574 s ] [ CPU TIME: 2210.603129 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.204277 GB ] [ VIRT MEM : 15.074047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.119832 s ] [ CPU TIME: 2210.639095 s ] <<<<< .. + +* Nuclear repulsion energy 209.0820441706551 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 5.204277 GB ] [ VIRT MEM : 15.074047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.121071 s ] [ CPU TIME: 2210.796869 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 5.549221 GB ] [ VIRT MEM : 15.387039 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.484833 s ] [ CPU TIME: 2236.661659 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.549393 GB ] [ VIRT MEM : 15.387222 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.272600 s ] [ CPU TIME: 2287.730475 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 5.954243 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.173469 s ] [ CPU TIME: 2316.075331 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.954243 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.176246 s ] [ CPU TIME: 2316.432302 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.954243 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.192111 s ] [ CPU TIME: 2318.448176 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.954243 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.279139 s ] [ CPU TIME: 2326.100189 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.954243 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.279993 s ] [ CPU TIME: 2326.100538 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.954243 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.281757 s ] [ CPU TIME: 2326.100878 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 5.954243 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.282574 s ] [ CPU TIME: 2326.101126 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 5.954243 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.283403 s ] [ CPU TIME: 2326.101391 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 5.973434 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.303543 s ] [ CPU TIME: 2328.658127 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.973434 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.304390 s ] [ CPU TIME: 2328.763090 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.973434 GB ] [ VIRT MEM : 15.876328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.305473 s ] [ CPU TIME: 2328.903723 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 6.285770 GB ] [ VIRT MEM : 16.189320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.403653 s ] [ CPU TIME: 2341.451819 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 6.285992 GB ] [ VIRT MEM : 16.189320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.506001 s ] [ CPU TIME: 2354.552010 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 6.285992 GB ] [ VIRT MEM : 16.189320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.514387 s ] [ CPU TIME: 2355.617560 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 6.285992 GB ] [ VIRT MEM : 16.189320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.515740 s ] [ CPU TIME: 2355.790867 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.285992 GB ] [ VIRT MEM : 16.189320 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.515969 s ] [ CPU TIME: 2355.823425 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) 18.00819271430373 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5396149053 0.003509 0.190E-10 + 1 -263.5396149054 0.003509 0.907E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.301270 GB ] [ VIRT MEM : 29.282261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.041857 s ] [ CPU TIME: 3098.510320 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.582478 GB ] [ VIRT MEM : 16.467793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.399119 s ] [ CPU TIME: 3109.958861 s ] <<<<< .. + +* Energy of state 1 -263.5396149053764 +* S^2 of state 1 0.3509001656066167E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 6.257919 GB ] [ VIRT MEM : 16.145061 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 483.261497 s ] [ CPU TIME: 3631.127246 s ] <<<<< .. + +* Number of generators 10485746 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 6.570488 GB ] [ VIRT MEM : 16.458054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 483.647148 s ] [ CPU TIME: 3631.512124 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 6.579273 GB ] [ VIRT MEM : 16.458054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 483.895684 s ] [ CPU TIME: 3663.157718 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 6.579273 GB ] [ VIRT MEM : 16.458054 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 483.911667 s ] [ CPU TIME: 3665.191931 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.035698 GB ] [ VIRT MEM : 15.853325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 488.979760 s ] [ CPU TIME: 3779.967155 s ] <<<<< .. + +* Number of selectors 10485746 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 7.285881 GB ] [ VIRT MEM : 17.104809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 489.508461 s ] [ CPU TIME: 3822.672434 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5396149053764 + +.. >>>>> [ RES MEM : 8.106514 GB ] [ VIRT MEM : 17.930332 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 493.673724 s ] [ CPU TIME: 4224.035985 s ] <<<<< .. + +* Number of generators 10485746 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 8.184574 GB ] [ VIRT MEM : 18.008949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 493.808360 s ] [ CPU TIME: 4224.170433 s ] <<<<< .. + +* Number of selectors 10485746 +* pt2_n_tasks_max 870 +* Number of tasks 14841525 +* Number of fragmented tasks 102055 +* Number of threads for PT2 128 +* Memory (Gb) 59.15755923621357 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 98 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 40.812485 GB ] [ VIRT MEM : 51.250839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 528.015626 s ] [ CPU TIME: 4936.942231 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 52.533791 GB ] [ VIRT MEM : 63.271530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 582.483190 s ] [ CPU TIME: 11618.227451 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 52.533791 GB ] [ VIRT MEM : 63.271530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 582.489964 s ] [ CPU TIME: 11619.094589 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 52.533791 GB ] [ VIRT MEM : 63.271530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 582.493641 s ] [ CPU TIME: 11619.569673 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 52.533791 GB ] [ VIRT MEM : 63.271530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 582.495527 s ] [ CPU TIME: 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14180.6192 + 1378 -263.586224 0.100E-03 0.348597 0.865E-03 0.006561 0.125E-04 14188.2482 + 1380 -263.586221 0.100E-03 0.348579 0.864E-03 0.006560 0.125E-04 14193.9693 + 1381 -263.586223 0.100E-03 0.348596 0.864E-03 0.006560 0.125E-04 14197.9279 + 1389 -263.586224 0.996E-04 0.348607 0.860E-03 0.006561 0.125E-04 14203.0389 + 1391 -263.586222 0.995E-04 0.348598 0.859E-03 0.006560 0.125E-04 14205.8537 + 1392 -263.586223 0.994E-04 0.348607 0.858E-03 0.006560 0.124E-04 14207.4050 + 1393 -263.586222 0.994E-04 0.348590 0.858E-03 0.006560 0.124E-04 14237.8106 + 1395 -263.586222 0.993E-04 0.348593 0.857E-03 0.006560 0.124E-04 14240.4733 + 1397 -263.586224 0.994E-04 0.348604 0.857E-03 0.006561 0.124E-04 14244.3982 + 1398 -263.586221 0.993E-04 0.348584 0.857E-03 0.006560 0.124E-04 14250.7505 + 1404 -263.586225 0.990E-04 0.348597 0.854E-03 0.006561 0.124E-04 14254.7880 + 1405 -263.586223 0.990E-04 0.348577 0.854E-03 0.006561 0.124E-04 14258.3942 + 1408 -263.586225 0.988E-04 0.348589 0.852E-03 0.006561 0.124E-04 14285.0503 + 1410 -263.586221 0.987E-04 0.348557 0.851E-03 0.006561 0.124E-04 14288.6559 + 1411 -263.586222 0.986E-04 0.348556 0.851E-03 0.006561 0.124E-04 14293.3793 + 1412 -263.586217 0.986E-04 0.348521 0.851E-03 0.006560 0.124E-04 14296.6648 + 1414 -263.586225 0.986E-04 0.348580 0.851E-03 0.006561 0.124E-04 14302.5937 + 1420 -263.586220 0.984E-04 0.348542 0.849E-03 0.006561 0.123E-04 14305.2000 + 1421 -263.586219 0.984E-04 0.348532 0.849E-03 0.006560 0.123E-04 14310.0354 + 1422 -263.586221 0.983E-04 0.348552 0.848E-03 0.006561 0.123E-04 14332.1244 + 1423 -263.586221 0.983E-04 0.348553 0.848E-03 0.006561 0.123E-04 14333.9115 + 1424 -263.586218 0.982E-04 0.348526 0.847E-03 0.006560 0.123E-04 14335.7992 + 1425 -263.586222 0.983E-04 0.348565 0.848E-03 0.006561 0.123E-04 14340.3306 + 1426 -263.586219 0.982E-04 0.348535 0.848E-03 0.006560 0.123E-04 14341.4448 + 1427 -263.586216 0.982E-04 0.348517 0.847E-03 0.006560 0.123E-04 14345.1443 + 1428 -263.586214 0.982E-04 0.348496 0.847E-03 0.006560 0.123E-04 14347.5246 + 1429 -263.586213 0.981E-04 0.348485 0.846E-03 0.006560 0.123E-04 14353.1136 + 1436 -263.586220 0.979E-04 0.348560 0.845E-03 0.006560 0.123E-04 14360.4676 + 1438 -263.586216 0.979E-04 0.348527 0.844E-03 0.006560 0.123E-04 14383.0443 + 1439 -263.586216 0.978E-04 0.348528 0.844E-03 0.006560 0.122E-04 14387.8006 + 1440 -263.586216 0.977E-04 0.348536 0.843E-03 0.006560 0.122E-04 14392.5257 + 1442 -263.586221 0.977E-04 0.348586 0.843E-03 0.006560 0.122E-04 14399.5405 + 1445 -263.586219 0.976E-04 0.348560 0.842E-03 0.006560 0.122E-04 14404.3188 + 1451 -263.586219 0.974E-04 0.348561 0.841E-03 0.006560 0.122E-04 14405.9675 + 1454 -263.586212 0.973E-04 0.348498 0.840E-03 0.006559 0.122E-04 14411.1360 + 1455 -263.586215 0.973E-04 0.348533 0.840E-03 0.006560 0.122E-04 14433.4699 + 1456 -263.586212 0.972E-04 0.348502 0.840E-03 0.006559 0.122E-04 14437.0882 + 1457 -263.586215 0.972E-04 0.348528 0.840E-03 0.006560 0.122E-04 14442.4721 + 1458 -263.586210 0.963E-04 0.348492 0.833E-03 0.006559 0.120E-04 14444.2322 + 1459 -263.586208 0.962E-04 0.348477 0.833E-03 0.006558 0.120E-04 14449.5147 + 1460 -263.586207 0.961E-04 0.348470 0.832E-03 0.006558 0.120E-04 14452.5937 + 1461 -263.586205 0.961E-04 0.348450 0.832E-03 0.006558 0.120E-04 14455.4810 + 1468 -263.586209 0.963E-04 0.348491 0.834E-03 0.006559 0.120E-04 14459.8651 + 1469 -263.586207 0.963E-04 0.348467 0.834E-03 0.006558 0.120E-04 14461.0957 + 1470 -263.586203 0.963E-04 0.348433 0.834E-03 0.006558 0.120E-04 14488.0535 + 1472 -263.586204 0.962E-04 0.348443 0.833E-03 0.006558 0.120E-04 14494.2422 + 1474 -263.586206 0.961E-04 0.348462 0.832E-03 0.006558 0.120E-04 14500.1381 + 1476 -263.586212 0.961E-04 0.348526 0.832E-03 0.006559 0.120E-04 14502.0336 + 1477 -263.586214 0.960E-04 0.348547 0.832E-03 0.006559 0.120E-04 14505.5237 + 1484 -263.586226 0.959E-04 0.348662 0.831E-03 0.006560 0.119E-04 14507.6331 + 1485 -263.586228 0.959E-04 0.348685 0.831E-03 0.006561 0.119E-04 14510.8243 + 1486 -263.586227 0.958E-04 0.348676 0.830E-03 0.006560 0.119E-04 14534.7724 + 1488 -263.586227 0.957E-04 0.348678 0.829E-03 0.006560 0.119E-04 14538.7451 + 1489 -263.586225 0.956E-04 0.348656 0.829E-03 0.006560 0.119E-04 14546.1012 + 1491 -263.586224 0.955E-04 0.348645 0.828E-03 0.006560 0.119E-04 14552.9382 + 1493 -263.586227 0.955E-04 0.348672 0.828E-03 0.006560 0.119E-04 14558.0342 + 1500 -263.586233 0.953E-04 0.348717 0.826E-03 0.006561 0.119E-04 14560.1154 + 1501 -263.586232 0.952E-04 0.348714 0.825E-03 0.006561 0.119E-04 14587.1609 + 1503 -263.586234 0.951E-04 0.348722 0.824E-03 0.006561 0.118E-04 14589.8534 + 1505 -263.586235 0.951E-04 0.348740 0.824E-03 0.006562 0.118E-04 14598.1277 + 1507 -263.586238 0.949E-04 0.348754 0.823E-03 0.006562 0.118E-04 14606.0093 + 1508 -263.586234 0.950E-04 0.348723 0.823E-03 0.006561 0.118E-04 14607.7157 + 1519 -263.586242 0.945E-04 0.348799 0.818E-03 0.006562 0.118E-04 14610.2502 + 1520 -263.586240 0.944E-04 0.348781 0.818E-03 0.006562 0.118E-04 14613.0068 + 1521 -263.586241 0.944E-04 0.348781 0.818E-03 0.006562 0.118E-04 14615.2543 + 1522 -263.586241 0.943E-04 0.348783 0.817E-03 0.006562 0.118E-04 14639.6667 + 1523 -263.586242 0.943E-04 0.348792 0.817E-03 0.006562 0.117E-04 14641.5201 + 1525 -263.586245 0.943E-04 0.348822 0.818E-03 0.006563 0.117E-04 14650.0273 + 1527 -263.586249 0.944E-04 0.348862 0.818E-03 0.006563 0.117E-04 14659.9472 + 1534 -263.586246 0.940E-04 0.348802 0.816E-03 0.006563 0.117E-04 14663.3997 + 1535 -263.586245 0.940E-04 0.348794 0.815E-03 0.006563 0.117E-04 14666.4015 + 1536 -263.586244 0.939E-04 0.348794 0.815E-03 0.006563 0.117E-04 14667.9403 + 1537 -263.586242 0.939E-04 0.348779 0.814E-03 0.006563 0.117E-04 14691.1782 + 1540 -263.586238 0.938E-04 0.348728 0.813E-03 0.006562 0.117E-04 14698.8060 + 1541 -263.586240 0.937E-04 0.348752 0.813E-03 0.006563 0.117E-04 14700.5236 + 1543 -263.586239 0.936E-04 0.348732 0.813E-03 0.006563 0.116E-04 14708.9760 + 1544 -263.586242 0.936E-04 0.348761 0.813E-03 0.006563 0.116E-04 14712.4498 + 1553 -263.586235 0.932E-04 0.348683 0.809E-03 0.006562 0.116E-04 14715.4927 + 1554 -263.586237 0.932E-04 0.348703 0.809E-03 0.006562 0.116E-04 14737.8460 + 1556 -263.586242 0.931E-04 0.348743 0.808E-03 0.006563 0.116E-04 14739.8658 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.562959140933265E-003 + ------- + +.. >>>>> [ RES MEM : 9.878304 GB ] [ VIRT MEM : 20.116634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15285.898784 s ] [ CPU TIME: 1878911.626151 s ] <<<<< .. + +* Number of generators 10485746 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.034451 GB ] [ VIRT MEM : 20.273869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15286.120148 s ] [ CPU TIME: 1878911.847278 s ] <<<<< .. + +* Number of selectors 10485746 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9475359967597047 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.53961491 +# PT2 -0.04662583 0.00009285 +# rPT2 -0.04632182 0.00009224 +# +# E+PT2 -263.58624073 0.00009285 +# E+rPT2 -263.58593673 0.00009224 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.509001656066167E-003 + E = -263.539614905376 + Variance = 0.348733433301459 +/- 8.054233584565802E-004 + PT norm = 8.101209255989666E-002 +/- 7.132991744415727E-005 + PT2 = -4.662582926118388E-002 +/- 9.284670034414182E-005 + rPT2 = -4.632182104234932E-002 +/- 9.224132430164455E-005 + E+PT2 = -263.586240734638 +/- 9.284670034414182E-005 + E+rPT2 = -263.585936726419 +/- 9.224132430164455E-005 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 10.425251 GB ] [ VIRT MEM : 20.273869 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15290.239023 s ] [ CPU TIME: 1879361.568767 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.25783880237 + Vee = 296.264161348009 + Vecp = 0.000000000000000E+000 + T = 263.372018378330 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 10.269165 GB ] [ VIRT MEM : 20.116634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15297.153976 s ] [ CPU TIME: 1880246.207180 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 10.269173 GB ] [ VIRT MEM : 20.116634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15297.217906 s ] [ CPU TIME: 1880254.321299 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 10.269173 GB ] [ VIRT MEM : 20.116634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15297.237503 s ] [ CPU TIME: 1880256.804712 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 10.269176 GB ] [ VIRT MEM : 20.116634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15297.411111 s ] [ CPU TIME: 1880278.828228 s ] <<<<< .. + +* Number of unique alpha determinants 1080546 +* Number of unique beta determinants 1080199 +* Saved determinants 20971520 + +.. >>>>> [ RES MEM : 14.296741 GB ] [ VIRT MEM : 24.416264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15848.858802 s ] [ CPU TIME: 1883952.734341 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 35.04685823246837 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5396149054 0.003509 0.146E-02 + 1 -263.5490491177 0.003018 0.128E-03 + 2 -263.5492511542 0.003019 0.605E-05 + 3 -263.5492746974 0.003039 0.107E-05 + 4 -263.5492791877 0.003036 0.249E-06 + 5 -263.5492801483 0.003030 0.563E-07 + 6 -263.5492803592 0.003027 0.150E-07 + 7 -263.5492804160 0.003027 0.435E-08 + 8 -263.5492804319 0.003027 0.112E-08 + 9 -263.5492804361 0.003027 0.269E-09 + 10 -263.5492804371 0.003027 0.590E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 36.226830 GB ] [ VIRT MEM : 50.037720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18786.802813 s ] [ CPU TIME: 1896539.672293 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.195522 GB ] [ VIRT MEM : 24.254009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18789.033898 s ] [ CPU TIME: 1896541.895459 s ] <<<<< .. + +* Energy of state 1 -263.5492804370870 +* S^2 of state 1 0.3026751486208305E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 14.187004 GB ] [ VIRT MEM : 24.254009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18933.327349 s ] [ CPU TIME: 1897467.230400 s ] <<<<< .. + +* Number of generators 20971485 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.729496 GB ] [ VIRT MEM : 24.803844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18945.375717 s ] [ CPU TIME: 1897724.922174 s ] <<<<< .. + +* Number of selectors 20971485 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5492804370870 + +.. >>>>> [ RES MEM : 17.223675 GB ] [ VIRT MEM : 27.278782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18961.033241 s ] [ CPU TIME: 1899014.881460 s ] <<<<< .. + +* Number of generators 20971485 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 17.223675 GB ] [ VIRT MEM : 27.278782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18961.485569 s ] [ CPU TIME: 1899015.333591 s ] <<<<< .. + +* Number of selectors 20971485 +* pt2_n_tasks_max 870 +* Number of tasks 25662942 +* Number of fragmented tasks 125887 +* Number of threads for PT2 128 +* Memory (Gb) 60.30091788601131 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.589752 0.194E-02 0.315791 0.144E-01 0.005476 0.281E-03 3320.0772 + 4 -263.589423 0.135E-02 0.314731 0.975E-02 0.005403 0.205E-03 3892.9190 + 5 -263.588505 0.142E-02 0.304310 0.134E-01 0.005333 0.172E-03 4336.5885 + 6 -263.587950 0.128E-02 0.299959 0.117E-01 0.005260 0.158E-03 4802.7712 + 7 -263.587186 0.134E-02 0.293434 0.119E-01 0.005164 0.167E-03 5125.8749 + 8 -263.588028 0.145E-02 0.298568 0.116E-01 0.005301 0.203E-03 5598.3557 + 9 -263.588521 0.137E-02 0.302404 0.109E-01 0.005361 0.188E-03 6056.9914 + 10 -263.589511 0.159E-02 0.311574 0.135E-01 0.005468 0.200E-03 6111.8557 + 11 -263.589253 0.146E-02 0.308875 0.125E-01 0.005442 0.182E-03 6180.2397 + 12 -263.589398 0.134E-02 0.309537 0.115E-01 0.005469 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0.307668 0.713E-03 0.005463 0.979E-05 31527.0156 + 2226 -263.589234 0.804E-04 0.307672 0.713E-03 0.005463 0.979E-05 31532.6354 + 2229 -263.589230 0.804E-04 0.307636 0.713E-03 0.005463 0.979E-05 31548.4715 + 2230 -263.589232 0.804E-04 0.307653 0.713E-03 0.005463 0.979E-05 31551.7589 + 2231 -263.589233 0.804E-04 0.307659 0.713E-03 0.005463 0.978E-05 31556.0794 + 2234 -263.589228 0.803E-04 0.307614 0.712E-03 0.005463 0.978E-05 31570.9127 + 2235 -263.589227 0.803E-04 0.307597 0.712E-03 0.005463 0.977E-05 31573.8762 + 2240 -263.589230 0.803E-04 0.307637 0.712E-03 0.005463 0.976E-05 31596.6809 + 2246 -263.589226 0.801E-04 0.307613 0.711E-03 0.005462 0.975E-05 31618.7337 + 2247 -263.589227 0.801E-04 0.307614 0.710E-03 0.005463 0.975E-05 31622.7203 + 2252 -263.589225 0.800E-04 0.307593 0.709E-03 0.005462 0.973E-05 31640.2294 + 2253 -263.589224 0.799E-04 0.307582 0.709E-03 0.005462 0.973E-05 31645.8120 + 2254 -263.589225 0.799E-04 0.307592 0.709E-03 0.005462 0.973E-05 31650.4931 + 2258 -263.589226 0.798E-04 0.307617 0.708E-03 0.005462 0.972E-05 31668.3328 + 2259 -263.589226 0.798E-04 0.307615 0.708E-03 0.005462 0.971E-05 31709.7268 + 2271 -263.589230 0.796E-04 0.307649 0.706E-03 0.005463 0.969E-05 31710.8258 + 2275 -263.589231 0.795E-04 0.307656 0.705E-03 0.005463 0.968E-05 31712.4333 + 2278 -263.589227 0.795E-04 0.307611 0.705E-03 0.005463 0.968E-05 31714.1237 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.462289281599943E-003 + ------- + +.. >>>>> [ RES MEM : 16.426132 GB ] [ VIRT MEM : 27.159164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50780.218873 s ] [ CPU TIME: 5933548.920920 s ] <<<<< .. + +* Number of generators 20971485 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.777252 GB ] [ VIRT MEM : 26.510086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50780.805835 s ] [ CPU TIME: 5933549.507155 s ] <<<<< .. + +* Number of selectors 20971485 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9551609819706339 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.54928044 +# PT2 -0.03994422 0.00007948 +# rPT2 -0.03972722 0.00007905 +# +# E+PT2 -263.58922466 0.00007948 +# E+rPT2 -263.58900766 0.00007905 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 3.026751486208305E-003 + E = -263.549280437087 + Variance = 0.307596638590401 +/- 7.047500264605887E-004 + PT norm = 7.390730195048351E-002 +/- 6.546440979854927E-005 + PT2 = -3.994422423593198E-002 +/- 7.948269716897486E-005 + rPT2 = -3.972722265344434E-002 +/- 7.905089829451986E-005 + E+PT2 = -263.589224661323 +/- 7.948269716897486E-005 + E+rPT2 = -263.589007659740 +/- 7.905089829451986E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.26426633874 + Vee = 296.242062096226 + Vecp = 0.000000000000000E+000 + T = 263.390879634776 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0463 -263.60750760 + =========== =================== + +* Number of unique alpha determinants 1859967 +* Number of unique beta determinants 1859176 +* Saved determinants 41943040 + +.. >>>>> [ RES MEM : 22.339878 GB ] [ VIRT MEM : 32.698475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52326.392683 s ] [ CPU TIME: 5943958.370349 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 68.51298764348030 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5492804371 0.003027 0.126E-02 + 1 -263.5577478961 0.002605 0.432E-04 + 2 -263.5578856241 0.002605 0.534E-05 + 3 -263.5579044203 0.002609 0.106E-05 + 4 -263.5579091121 0.002605 0.231E-06 + 5 -263.5579101270 0.002600 0.534E-07 + 6 -263.5579103421 0.002598 0.137E-07 + 7 -263.5579103983 0.002598 0.382E-08 + 8 -263.5579104141 0.002597 0.103E-08 + 9 -263.5579104184 0.002597 0.287E-09 + 10 -263.5579104196 0.002597 0.698E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 66.099903 GB ] [ VIRT MEM : 83.972115 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62589.035047 s ] [ CPU TIME: 5971013.307066 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 22.037411 GB ] [ VIRT MEM : 32.407154 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62593.480878 s ] [ CPU TIME: 5971017.729965 s ] <<<<< .. + +* Energy of state 1 -263.5579104196075 +* S^2 of state 1 0.2597124902582647E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 22.017307 GB ] [ VIRT MEM : 32.379318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62882.471592 s ] [ CPU TIME: 5972853.919534 s ] <<<<< .. + +* Number of generators 41942968 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.170784 GB ] [ VIRT MEM : 33.536831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62908.204109 s ] [ CPU TIME: 5973252.616130 s ] <<<<< .. + +* Number of selectors 41942968 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5579104196075 + +.. >>>>> [ RES MEM : 29.679539 GB ] [ VIRT MEM : 39.986523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62934.029461 s ] [ CPU TIME: 5974976.688089 s ] <<<<< .. + +* Number of generators 41942968 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 29.679539 GB ] [ VIRT MEM : 39.986523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62934.971374 s ] [ CPU TIME: 5974977.629686 s ] <<<<< .. + +* Number of selectors 41942968 +* pt2_n_tasks_max 870 +* Number of tasks 47023232 +* Number of fragmented tasks 154359 +* Number of threads for PT2 128 +* Memory (Gb) 62.58763535827399 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.592070 0.102E-02 0.271600 0.108E-01 0.004543 0.116E-03 6583.7492 + 4 -263.590768 0.158E-02 0.262485 0.123E-01 0.004342 0.233E-03 7737.6751 + 5 -263.590848 0.120E-02 0.263080 0.933E-02 0.004353 0.177E-03 8818.7660 + 6 -263.590109 0.124E-02 0.257058 0.987E-02 0.004258 0.174E-03 9833.6994 + 7 -263.590162 0.104E-02 0.257514 0.826E-02 0.004263 0.146E-03 10621.6259 + 8 -263.590544 0.981E-03 0.260772 0.791E-02 0.004307 0.133E-03 11518.1620 + 9 -263.591541 0.134E-02 0.270161 0.119E-01 0.004422 0.166E-03 12267.4171 + 10 -263.591314 0.122E-02 0.267479 0.110E-01 0.004405 0.149E-03 12422.8844 + 11 -263.591413 0.110E-02 0.267775 0.990E-02 0.004423 0.136E-03 12549.3824 + 12 -263.591800 0.108E-02 0.271356 0.974E-02 0.004466 0.131E-03 12955.6453 + 13 -263.591543 0.103E-02 0.268785 0.932E-02 0.004440 0.123E-03 13114.9713 + 14 -263.591198 0.101E-02 0.266174 0.902E-02 0.004393 0.124E-03 13723.7962 + 15 -263.591391 0.960E-03 0.267324 0.847E-02 0.004425 0.119E-03 13994.1576 + 16 -263.591256 0.907E-03 0.266550 0.796E-02 0.004405 0.113E-03 14137.8972 + 17 -263.591383 0.861E-03 0.267372 0.752E-02 0.004423 0.108E-03 14184.5797 + 18 -263.590986 0.906E-03 0.263818 0.795E-02 0.004375 0.113E-03 14404.5836 + 19 -263.591387 0.949E-03 0.267348 0.832E-02 0.004422 0.117E-03 15024.3904 + 20 -263.591171 0.926E-03 0.265106 0.821E-02 0.004402 0.113E-03 15593.9980 + 21 -263.591210 0.881E-03 0.265650 0.782E-02 0.004402 0.107E-03 15730.6189 + 22 -263.590931 0.885E-03 0.262977 0.793E-02 0.004374 0.106E-03 15843.6573 + 23 -263.590944 0.846E-03 0.263348 0.758E-02 0.004370 0.101E-03 16010.7375 + 24 -263.590595 0.883E-03 0.260322 0.787E-02 0.004329 0.106E-03 16298.9235 + 25 -263.590709 0.854E-03 0.261229 0.760E-02 0.004344 0.102E-03 16428.5160 + 26 -263.590594 0.829E-03 0.260152 0.739E-02 0.004331 0.991E-04 16540.1338 + 27 -263.590569 0.798E-03 0.260406 0.711E-02 0.004322 0.958E-04 17012.7741 + 28 -263.590723 0.784E-03 0.261516 0.694E-02 0.004343 0.946E-04 17366.9955 diff --git a/output/pyrazine_opt.fci4.out b/output/pyrazine_opt.fci4.out new file mode 100644 index 0000000..c54bdcd --- /dev/null +++ b/output/pyrazine_opt.fci4.out @@ -0,0 +1,1207 @@ +Master : irene4013 +Slaves : irene4033,irene4127,irene5972,irene4015,irene4031,irene4030,irene4123,irene5973,irene4029,irene4043,irene4034,irene4357,irene4326,irene5771,irene5767,irene5252,irene5251,irene5761,irene5769 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +Warning: + +Two-electron integrals were not saved to disk in a previous run. +If the 4-index transformation takes time, you may consider +killing this job and running + + qp_run four_idx_transform pyrazine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 30/06/2021 04:33:48 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : pyrazine_opt + + +Task server running : tcp://10.131.0.14:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015259 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000286 s ] [ CPU TIME: 0.041836 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018833 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045913 s ] [ CPU TIME: 0.269786 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019016 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.054342 s ] [ CPU TIME: 1.335729 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019016 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.075801 s ] [ CPU TIME: 4.061893 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019016 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091830 s ] [ CPU TIME: 6.099168 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096324 s ] [ CPU TIME: 6.662728 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097079 s ] [ CPU TIME: 6.758814 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019329 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100809 s ] [ CPU TIME: 7.210728 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019329 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101550 s ] [ CPU TIME: 7.304829 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113433 s ] [ CPU TIME: 8.755494 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.118544 s ] [ CPU TIME: 9.358278 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119854 s ] [ CPU TIME: 9.525076 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019604 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130628 s ] [ CPU TIME: 10.883164 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022079 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.216610 s ] [ CPU TIME: 16.981535 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022312 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.219133 s ] [ CPU TIME: 17.307080 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022350 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.222707 s ] [ CPU TIME: 17.761749 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022358 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.226424 s ] [ CPU TIME: 18.233091 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022381 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.230538 s ] [ CPU TIME: 18.757820 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +N 7.000000 -1.410893 0.000000 0.000000 +N 7.000000 1.410893 0.000000 0.000000 +C 6.000000 -0.695926 1.128146 0.000000 +C 6.000000 -0.695926 -1.128146 0.000000 +C 6.000000 0.695926 1.128146 0.000000 +C 6.000000 0.695926 -1.128146 0.000000 +H 1.000000 -1.244806 2.057184 0.000000 +H 1.000000 -1.244806 -2.057184 0.000000 +H 1.000000 1.244806 2.057184 0.000000 +H 1.000000 1.244806 -2.057184 0.000000 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0791 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 113.836784362793 MB + Number of AO integrals : 9730229 + cpu time : 399.097870000000 s + wall time : 3.39499998092651 s ( x 117.554601544087 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.160748 GB ] [ VIRT MEM : 8.990772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.488241 s ] [ CPU TIME: 405.237168 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.085709 GB ] [ VIRT MEM : 12.277691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.595981 s ] [ CPU TIME: 412.805485 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.085709 GB ] [ VIRT MEM : 12.277691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.597010 s ] [ CPU TIME: 412.940235 s ] <<<<< .. + + 6.363636 % in 3.38557696342468 s 270.623222351074 MB + Molecular integrals provided: + Size of MO map 270.623222351074 MB + Number of MO integrals: 14908530 + cpu time : 397.643098000000 s + wall time : 4.18278408050537 s ( x 95.0666088295803 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.789959 GB ] [ VIRT MEM : 9.644234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.672216 s ] [ CPU TIME: 803.160537 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.789974 GB ] [ VIRT MEM : 9.644234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.674466 s ] [ CPU TIME: 803.443567 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.789974 GB ] [ VIRT MEM : 9.644234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.832686 s ] [ CPU TIME: 823.540808 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.789974 GB ] [ VIRT MEM : 9.644234 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.833413 s ] [ CPU TIME: 823.632996 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 3.299530 GB ] [ VIRT MEM : 12.145218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 172.973494 s ] [ CPU TIME: 2539.923259 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.924725 GB ] [ VIRT MEM : 12.771202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 215.252713 s ] [ CPU TIME: 2953.835113 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.924725 GB ] [ VIRT MEM : 12.771202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 215.256671 s ] [ CPU TIME: 2953.835414 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.924725 GB ] [ VIRT MEM : 12.771202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 215.260561 s ] [ CPU TIME: 2953.835679 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1859967 +* Number of unique beta determinants 1859176 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 11.264214 GB ] [ VIRT MEM : 23.529587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 262.710627 s ] [ CPU TIME: 5131.299385 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 11.264214 GB ] [ VIRT MEM : 23.529587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 262.711689 s ] [ CPU TIME: 5131.412937 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 11.264214 GB ] [ VIRT MEM : 23.529587 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 262.713707 s ] [ CPU TIME: 5131.621434 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 11.273621 GB ] [ VIRT MEM : 23.585072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 262.890233 s ] [ CPU TIME: 5154.029150 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 11.273621 GB ] [ VIRT MEM : 23.585072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 262.892194 s ] [ CPU TIME: 5154.280097 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 11.275982 GB ] [ VIRT MEM : 23.585072 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 263.000262 s ] [ CPU TIME: 5168.109154 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 11.000317 GB ] [ VIRT MEM : 20.852009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1355.764599 s ] [ CPU TIME: 6741.079485 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 11.000317 GB ] [ VIRT MEM : 20.852009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1355.764853 s ] [ CPU TIME: 6741.116151 s ] <<<<< .. + +* Nuclear repulsion energy 209.0820441706551 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 11.000317 GB ] [ VIRT MEM : 20.852009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1355.766028 s ] [ CPU TIME: 6741.263870 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 13.344639 GB ] [ VIRT MEM : 23.198219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1357.617487 s ] [ CPU TIME: 6767.980526 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.347027 GB ] [ VIRT MEM : 23.198219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1357.798823 s ] [ CPU TIME: 6771.294290 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1365.991230 s ] [ CPU TIME: 6874.950579 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.043103 s ] [ CPU TIME: 6874.950869 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.074120 s ] [ CPU TIME: 6874.951390 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.081809 s ] [ CPU TIME: 6874.951631 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.082521 s ] [ CPU TIME: 6874.951873 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.084086 s ] [ CPU TIME: 6874.952163 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.084691 s ] [ CPU TIME: 6874.952403 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.085410 s ] [ CPU TIME: 6874.952657 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 14.608608 GB ] [ VIRT MEM : 24.430237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.094885 s ] [ CPU TIME: 6876.056040 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 14.608608 GB ] [ VIRT MEM : 24.430237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.095570 s ] [ CPU TIME: 6876.146304 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 14.608608 GB ] [ VIRT MEM : 24.430237 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.096227 s ] [ CPU TIME: 6876.230721 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.858490 GB ] [ VIRT MEM : 25.680729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.441984 s ] [ CPU TIME: 6900.400625 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 16.171215 GB ] [ VIRT MEM : 25.993721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.865520 s ] [ CPU TIME: 6954.584577 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 16.171215 GB ] [ VIRT MEM : 25.993721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.866422 s ] [ CPU TIME: 6954.699925 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 16.171215 GB ] [ VIRT MEM : 25.993721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.869872 s ] [ CPU TIME: 6955.140107 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.171215 GB ] [ VIRT MEM : 25.993721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.870125 s ] [ CPU TIME: 6955.174335 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 68.51298764348030 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5579104198 0.002597 0.283E-10 + 1 -263.5579104199 0.002597 0.136E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 43.075905 GB ] [ VIRT MEM : 77.345238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2711.661968 s ] [ CPU TIME: 9738.550701 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.888351 GB ] [ VIRT MEM : 25.780277 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2713.125817 s ] [ CPU TIME: 9740.014403 s ] <<<<< .. + +* Energy of state 1 -263.5579104199219 +* S^2 of state 1 0.2597086498552239E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 14.317902 GB ] [ VIRT MEM : 24.216793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3008.056112 s ] [ CPU TIME: 11785.984547 s ] <<<<< .. + +* Number of generators 41942969 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 16.012363 GB ] [ VIRT MEM : 25.874489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3009.506665 s ] [ CPU TIME: 11787.412720 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 16.329906 GB ] [ VIRT MEM : 26.187481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3009.953841 s ] [ CPU TIME: 11844.602418 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 16.329906 GB ] [ VIRT MEM : 26.187481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3009.956630 s ] [ CPU TIME: 11844.961406 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.332569 GB ] [ VIRT MEM : 26.191345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3033.535538 s ] [ CPU TIME: 12154.835247 s ] <<<<< .. + +* Number of selectors 41942969 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 21.968826 GB ] [ VIRT MEM : 31.817837 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3036.189131 s ] [ CPU TIME: 12182.478559 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5579104199219 + +.. >>>>> [ RES MEM : 25.884361 GB ] [ VIRT MEM : 35.728821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3058.488415 s ] [ CPU TIME: 14279.286110 s ] <<<<< .. + +* Number of generators 41942969 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 25.884361 GB ] [ VIRT MEM : 35.728821 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3059.333868 s ] [ CPU TIME: 14280.131390 s ] <<<<< .. + +* Number of selectors 41942969 +* pt2_n_tasks_max 870 +* Number of tasks 51876593 +* Number of fragmented tasks 154359 +* Number of threads for PT2 128 +* Memory (Gb) 62.58763539280743 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 98 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 59.408604 GB ] [ VIRT MEM : 78.913364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3181.300761 s ] [ CPU TIME: 16097.158866 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 100.049610 GB ] [ VIRT MEM : 119.952190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3414.616066 s ] [ CPU TIME: 41068.019805 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 100.051876 GB ] [ VIRT MEM : 119.952190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3414.617484 s ] [ CPU TIME: 41068.210451 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 100.053764 GB ] [ VIRT MEM : 119.952190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3414.618928 s ] [ CPU TIME: 41068.396042 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 100.059555 GB ] [ VIRT MEM : 119.952190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3414.622498 s ] [ CPU TIME: 41068.843290 s ] <<<<< .. + + 3 -263.593492 0.273E-02 0.285956 0.230E-01 0.004680 0.360E-03 4742.9127 + 4 -263.593164 0.187E-02 0.283359 0.157E-01 0.004633 0.247E-03 5510.9841 + 5 -263.594666 0.214E-02 0.297244 0.190E-01 0.004806 0.263E-03 6234.2226 + 6 -263.592859 0.257E-02 0.280247 0.236E-01 0.004609 0.297E-03 6902.0213 + 7 -263.593935 0.243E-02 0.289300 0.219E-01 0.004740 0.284E-03 7445.6108 + 8 -263.593678 0.211E-02 0.287283 0.189E-01 0.004704 0.248E-03 8054.4252 + 9 -263.593188 0.192E-02 0.281921 0.175E-01 0.004660 0.222E-03 8571.0506 + 10 -263.592948 0.173E-02 0.279094 0.159E-01 0.004641 0.199E-03 8699.6712 + 11 -263.592887 0.156E-02 0.279737 0.144E-01 0.004617 0.181E-03 8745.4338 + 12 -263.592859 0.142E-02 0.279478 0.131E-01 0.004613 0.165E-03 8975.7723 + 13 -263.592588 0.133E-02 0.276800 0.123E-01 0.004586 0.154E-03 9072.8016 + 14 -263.592695 0.124E-02 0.277908 0.114E-01 0.004593 0.142E-03 9462.4588 + 15 -263.592685 0.115E-02 0.277200 0.107E-01 0.004601 0.133E-03 9637.2688 + 16 -263.593068 0.114E-02 0.280254 0.104E-01 0.004651 0.134E-03 9704.3617 + 17 -263.592873 0.109E-02 0.278285 0.998E-02 0.004630 0.127E-03 9743.0422 + 18 -263.592570 0.107E-02 0.275896 0.971E-02 0.004589 0.127E-03 9878.7759 + 19 -263.592491 0.102E-02 0.275006 0.922E-02 0.004581 0.120E-03 10267.3281 + 20 -263.592614 0.972E-03 0.275934 0.879E-02 0.004597 0.115E-03 10649.8948 + 21 -263.592728 0.931E-03 0.276755 0.840E-02 0.004613 0.111E-03 10755.9767 + 22 -263.592515 0.913E-03 0.274776 0.825E-02 0.004590 0.108E-03 10798.2661 + 23 -263.592708 0.893E-03 0.276580 0.809E-02 0.004610 0.105E-03 10905.2220 + 24 -263.592526 0.875E-03 0.274971 0.791E-02 0.004589 0.103E-03 11093.9257 + 25 -263.592120 0.933E-03 0.271314 0.843E-02 0.004542 0.109E-03 11159.3557 + 26 -263.592412 0.944E-03 0.274226 0.863E-02 0.004573 0.110E-03 11218.8346 + 27 -263.592134 0.950E-03 0.272173 0.855E-02 0.004534 0.112E-03 11497.4479 + 28 -263.592114 0.916E-03 0.271761 0.825E-02 0.004535 0.108E-03 11733.2154 + 29 -263.592084 0.884E-03 0.271110 0.798E-02 0.004538 0.105E-03 12015.3994 + 30 -263.592024 0.856E-03 0.270890 0.771E-02 0.004527 0.102E-03 12245.6607 + 31 -263.592006 0.828E-03 0.270503 0.747E-02 0.004528 0.982E-04 12295.1242 + 32 -263.591979 0.802E-03 0.270320 0.723E-02 0.004522 0.952E-04 12469.9978 + 33 -263.591890 0.782E-03 0.269544 0.705E-02 0.004512 0.930E-04 12614.0310 + 34 -263.591952 0.761E-03 0.269720 0.684E-02 0.004524 0.911E-04 12868.0046 + 35 -263.591960 0.739E-03 0.269724 0.664E-02 0.004525 0.884E-04 12998.9165 + 36 -263.591947 0.718E-03 0.269584 0.645E-02 0.004525 0.859E-04 13027.9503 + 37 -263.591778 0.719E-03 0.268132 0.644E-02 0.004504 0.861E-04 13131.6011 + 38 -263.591731 0.701E-03 0.267641 0.629E-02 0.004499 0.839E-04 13155.5571 + 39 -263.591646 0.688E-03 0.266858 0.617E-02 0.004490 0.823E-04 13248.7323 + 40 -263.591783 0.683E-03 0.268437 0.621E-02 0.004501 0.808E-04 13342.4526 + 41 -263.591809 0.667E-03 0.269178 0.610E-02 0.004499 0.788E-04 13523.6010 + 42 -263.591804 0.651E-03 0.269233 0.595E-02 0.004497 0.769E-04 13637.7075 + 43 -263.591777 0.636E-03 0.268935 0.582E-02 0.004495 0.752E-04 13832.7170 + 44 -263.591909 0.634E-03 0.270121 0.580E-02 0.004509 0.748E-04 13926.8090 + 45 -263.591926 0.620E-03 0.270392 0.568E-02 0.004511 0.731E-04 13956.6447 + 46 -263.591884 0.608E-03 0.270094 0.556E-02 0.004505 0.717E-04 14057.6250 + 47 -263.591788 0.603E-03 0.269274 0.551E-02 0.004493 0.713E-04 14143.8463 + 48 -263.591771 0.591E-03 0.269154 0.541E-02 0.004490 0.698E-04 14235.2781 + 49 -263.591878 0.589E-03 0.270171 0.539E-02 0.004502 0.692E-04 14340.7850 + 50 -263.591796 0.583E-03 0.269384 0.534E-02 0.004492 0.685E-04 14453.8417 + 51 -263.591869 0.576E-03 0.269934 0.526E-02 0.004503 0.679E-04 14472.6628 + 52 -263.591776 0.573E-03 0.269061 0.524E-02 0.004493 0.673E-04 14523.8065 + 53 -263.591774 0.562E-03 0.268959 0.514E-02 0.004494 0.661E-04 14546.0991 + 54 -263.591852 0.557E-03 0.269722 0.510E-02 0.004501 0.653E-04 14599.6401 + 55 -263.591894 0.548E-03 0.270087 0.502E-02 0.004506 0.643E-04 14640.3910 + 56 -263.591897 0.538E-03 0.270057 0.493E-02 0.004507 0.631E-04 14674.7039 + 57 -263.591849 0.531E-03 0.269582 0.486E-02 0.004502 0.622E-04 14684.7563 + 58 -263.591799 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0.159E-02 0.004490 0.211E-04 26330.1340 + 550 -263.591731 0.176E-03 0.268326 0.158E-02 0.004491 0.211E-04 26364.1242 + 552 -263.591736 0.176E-03 0.268361 0.158E-02 0.004492 0.210E-04 26391.8960 + 553 -263.591745 0.176E-03 0.268433 0.158E-02 0.004493 0.210E-04 26417.5494 + 556 -263.591743 0.175E-03 0.268417 0.157E-02 0.004493 0.209E-04 26457.8259 + 557 -263.591752 0.175E-03 0.268474 0.157E-02 0.004494 0.210E-04 26495.1460 + 558 -263.591745 0.175E-03 0.268409 0.157E-02 0.004493 0.209E-04 26503.6544 + 559 -263.591740 0.175E-03 0.268390 0.157E-02 0.004492 0.209E-04 26542.0557 + 560 -263.591732 0.175E-03 0.268321 0.157E-02 0.004491 0.209E-04 26553.4041 + 561 -263.591725 0.174E-03 0.268245 0.157E-02 0.004491 0.209E-04 26564.3263 + 562 -263.591730 0.174E-03 0.268288 0.156E-02 0.004491 0.208E-04 26584.1866 + 563 -263.591738 0.174E-03 0.268364 0.156E-02 0.004492 0.208E-04 26588.8855 + 565 -263.591749 0.174E-03 0.268511 0.157E-02 0.004493 0.208E-04 26652.9900 + 566 -263.591736 0.175E-03 0.268388 0.157E-02 0.004492 0.208E-04 26666.2396 + 567 -263.591738 0.174E-03 0.268411 0.157E-02 0.004492 0.208E-04 26679.3450 + 568 -263.591732 0.174E-03 0.268355 0.157E-02 0.004491 0.208E-04 26720.0244 + 569 -263.591721 0.174E-03 0.268257 0.157E-02 0.004490 0.208E-04 26737.4151 + 570 -263.591708 0.174E-03 0.268146 0.157E-02 0.004488 0.208E-04 26758.7575 + 571 -263.591702 0.174E-03 0.268082 0.157E-02 0.004487 0.208E-04 26763.6967 + 573 -263.591709 0.174E-03 0.268099 0.157E-02 0.004489 0.208E-04 26805.3042 + 575 -263.591714 0.174E-03 0.268135 0.156E-02 0.004490 0.207E-04 26829.4235 + 576 -263.591709 0.173E-03 0.268092 0.156E-02 0.004489 0.207E-04 26855.2593 + 577 -263.591726 0.174E-03 0.268238 0.156E-02 0.004491 0.208E-04 26884.0336 + 578 -263.591738 0.174E-03 0.268341 0.156E-02 0.004493 0.208E-04 26892.3843 + 579 -263.591733 0.174E-03 0.268287 0.156E-02 0.004492 0.207E-04 26911.1776 + 580 -263.591748 0.174E-03 0.268399 0.156E-02 0.004494 0.208E-04 26915.5262 + 582 -263.591741 0.174E-03 0.268313 0.156E-02 0.004494 0.208E-04 26939.3626 + 584 -263.591751 0.174E-03 0.268395 0.156E-02 0.004495 0.208E-04 26979.6002 + 585 -263.591749 0.174E-03 0.268377 0.156E-02 0.004495 0.207E-04 27008.4510 + 586 -263.591744 0.173E-03 0.268327 0.156E-02 0.004494 0.207E-04 27028.0610 + 587 -263.591743 0.173E-03 0.268320 0.155E-02 0.004494 0.207E-04 27054.0967 + 588 -263.591741 0.173E-03 0.268300 0.155E-02 0.004494 0.206E-04 27060.0961 + 589 -263.591751 0.173E-03 0.268380 0.155E-02 0.004495 0.206E-04 27081.0455 + 590 -263.591764 0.173E-03 0.268484 0.155E-02 0.004497 0.207E-04 27087.9931 + 591 -263.591749 0.173E-03 0.268356 0.155E-02 0.004495 0.207E-04 27109.7218 + 592 -263.591742 0.173E-03 0.268296 0.155E-02 0.004494 0.207E-04 27115.2235 + 594 -263.591742 0.173E-03 0.268332 0.155E-02 0.004494 0.206E-04 27153.2700 + 595 -263.591740 0.172E-03 0.268312 0.155E-02 0.004494 0.206E-04 27181.7604 + 596 -263.591740 0.172E-03 0.268308 0.154E-02 0.004494 0.206E-04 27194.9424 + 597 -263.591744 0.172E-03 0.268339 0.154E-02 0.004494 0.205E-04 27205.5051 + 599 -263.591740 0.171E-03 0.268323 0.154E-02 0.004493 0.205E-04 27230.4869 + 600 -263.591736 0.171E-03 0.268278 0.153E-02 0.004493 0.204E-04 27246.3157 + 601 -263.591742 0.171E-03 0.268337 0.153E-02 0.004493 0.204E-04 27261.8180 + 602 -263.591742 0.171E-03 0.268349 0.153E-02 0.004493 0.204E-04 27286.4857 + 606 -263.591751 0.171E-03 0.268417 0.153E-02 0.004495 0.204E-04 27343.1155 + 607 -263.591765 0.171E-03 0.268525 0.153E-02 0.004496 0.205E-04 27354.2979 + 608 -263.591776 0.171E-03 0.268646 0.153E-02 0.004497 0.205E-04 27381.7612 + 609 -263.591770 0.171E-03 0.268611 0.153E-02 0.004497 0.204E-04 27407.5775 + 611 -263.591772 0.170E-03 0.268649 0.153E-02 0.004496 0.204E-04 27432.9745 + 612 -263.591769 0.170E-03 0.268629 0.152E-02 0.004496 0.204E-04 27461.3204 + 616 -263.591775 0.169E-03 0.268672 0.151E-02 0.004497 0.203E-04 27514.7435 + 617 -263.591783 0.169E-03 0.268744 0.151E-02 0.004497 0.203E-04 27607.6820 + 622 -263.591782 0.168E-03 0.268709 0.150E-02 0.004498 0.202E-04 27608.9232 + 626 -263.591766 0.168E-03 0.268578 0.150E-02 0.004496 0.201E-04 27613.0240 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.495581580222893E-003 + ------- + +.. >>>>> [ RES MEM : 26.669270 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30873.307559 s ] [ CPU TIME: 3410493.447843 s ] <<<<< .. + +* Number of generators 41942969 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.669281 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30874.927167 s ] [ CPU TIME: 3410495.067218 s ] <<<<< .. + +* Number of selectors 41942969 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9620706287265791 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.55791042 +# PT2 -0.03385570 0.00016759 +# rPT2 -0.03370418 0.00016684 +# +# E+PT2 -263.59176612 0.00016759 +# E+rPT2 -263.59161460 0.00016684 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 2.597086498552239E-003 + E = -263.557910419922 + Variance = 0.268577934159873 +/- 1.498878870045593E-003 + PT norm = 6.704909828046081E-002 +/- 1.498604533880288E-004 + PT2 = -3.385569773118856E-002 +/- 1.675921175730031E-004 + rPT2 = -3.370417785006923E-002 +/- 1.668420654567295E-004 + E+PT2 = -263.591766117653 +/- 1.675921175730031E-004 + E+rPT2 = -263.591614597772 +/- 1.668420654567295E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 28.231907 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30894.452134 s ] [ CPU TIME: 3412602.066735 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 209.082044170655 + Ven = -1032.26708696395 + Vee = 296.219677240522 + Vecp = 0.000000000000000E+000 + T = 263.407455132850 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 28.232002 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31012.543924 s ] [ CPU TIME: 3427715.756498 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 28.232014 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31012.578064 s ] [ CPU TIME: 3427720.087372 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 28.232014 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31012.608318 s ] [ CPU TIME: 3427723.922676 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 28.232018 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31012.914042 s ] [ CPU TIME: 3427762.723813 s ] <<<<< .. + +* Number of unique alpha determinants 3264089 +* Number of unique beta determinants 3266602 +* Saved determinants 83886080 + +.. >>>>> [ RES MEM : 41.443119 GB ] [ VIRT MEM : 51.223911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34260.425692 s ] [ CPU TIME: 3440575.939521 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 134.6463219635189 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5579104199 0.002597 0.102E-02 + 1 -263.5648570712 0.002110 0.449E-04 + 2 -263.5649932774 0.002117 0.452E-05 + 3 -263.5650110181 0.002130 0.111E-05 + 4 -263.5650157119 0.002130 0.260E-06 + 5 -263.5650168332 0.002128 0.670E-07 + 6 -263.5650170998 0.002127 0.180E-07 + 7 -263.5650171733 0.002128 0.526E-08 + 8 -263.5650171942 0.002128 0.153E-08 + 9 -263.5650172004 0.002128 0.447E-09 + 10 -263.5650172023 0.002128 0.127E-09 + 11 -263.5650172028 0.002128 0.342E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 132.798992 GB ] [ VIRT MEM : 153.808182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61394.055568 s ] [ CPU TIME: 3503310.741335 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 40.924072 GB ] [ VIRT MEM : 50.680721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61402.695437 s ] [ CPU TIME: 3503319.364158 s ] <<<<< .. + +* Energy of state 1 -263.5650172027916 +* S^2 of state 1 0.2128447201158881E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 40.915436 GB ] [ VIRT MEM : 50.680721 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61980.319367 s ] [ CPU TIME: 3506841.345952 s ] <<<<< .. + +* Number of generators 83885887 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 42.842110 GB ] [ VIRT MEM : 52.554630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62036.479784 s ] [ CPU TIME: 3507569.856266 s ] <<<<< .. + +* Number of selectors 83885887 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5650172027916 + +.. >>>>> [ RES MEM : 55.514679 GB ] [ VIRT MEM : 65.211864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62118.447749 s ] [ CPU TIME: 3514650.085564 s ] <<<<< .. + +* Number of generators 83885887 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 55.514679 GB ] [ VIRT MEM : 65.211864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62120.378408 s ] [ CPU TIME: 3514652.015987 s ] <<<<< .. + +* Number of selectors 83885887 +* pt2_n_tasks_max 870 +* Number of tasks 94727568 +* Number of fragmented tasks 186069 +* Number of threads for PT2 128 +* Memory (Gb) 67.16106867972761 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.595607 0.402E-02 0.249057 0.390E-01 0.003949 0.417E-03 11996.7196 + 4 -263.594781 0.284E-02 0.242345 0.272E-01 0.003843 0.303E-03 14078.8758 + 5 -263.594461 0.217E-02 0.240694 0.206E-01 0.003798 0.234E-03 15904.8947 + 6 -263.594062 0.180E-02 0.236874 0.171E-01 0.003752 0.194E-03 17621.9560 + 7 -263.594997 0.179E-02 0.243250 0.158E-01 0.003884 0.213E-03 18704.5764 + 8 -263.594792 0.156E-02 0.241380 0.137E-01 0.003863 0.185E-03 20483.6515 + 9 -263.595377 0.149E-02 0.248619 0.142E-01 0.003909 0.169E-03 21989.9513 diff --git a/output/pyridazine_opt.fci.out b/output/pyridazine_opt.fci.out new file mode 100644 index 0000000..5fef04a --- /dev/null +++ b/output/pyridazine_opt.fci.out @@ -0,0 +1,8871 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 pyridazine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 19/06/2021 02:58:44 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : pyridazine_opt + + +Task server running : tcp://10.131.14.171:41379 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000339 s ] [ CPU TIME: 0.040412 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018833 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.133133 s ] [ CPU TIME: 0.272881 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019032 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.244287 s ] [ CPU TIME: 14.388613 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019032 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.359338 s ] [ CPU TIME: 29.003026 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019032 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.541040 s ] [ CPU TIME: 39.218226 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.611311 s ] [ CPU TIME: 48.104729 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019268 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.612196 s ] [ CPU TIME: 48.218060 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019325 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.732940 s ] [ CPU TIME: 63.533842 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019325 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.733680 s ] [ CPU TIME: 63.628440 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.840501 s ] [ CPU TIME: 77.129539 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.047276 s ] [ CPU TIME: 99.276150 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.048568 s ] [ CPU TIME: 99.442588 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019608 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.212413 s ] [ CPU TIME: 120.245724 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022198 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.357947 s ] [ CPU TIME: 134.563531 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022308 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.363088 s ] [ CPU TIME: 135.221967 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022453 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.693503 s ] [ CPU TIME: 177.187668 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022465 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.888669 s ] [ CPU TIME: 201.976399 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022488 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.101743 s ] [ CPU TIME: 229.038321 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.688729 -1.225325 +C 6.000000 0.000000 -0.688729 -1.225325 +C 6.000000 0.000000 1.319090 0.018592 +C 6.000000 0.000000 -1.319090 0.018592 +N 7.000000 0.000000 0.667971 1.180619 +N 7.000000 0.000000 -0.667971 1.180619 +H 1.000000 0.000000 2.396137 0.102130 +H 1.000000 0.000000 -2.396137 0.102130 +H 1.000000 0.000000 1.264794 -2.137705 +H 1.000000 0.000000 -1.264794 -2.137705 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0790 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 113.952541351318 MB + Number of AO integrals : 9789809 + cpu time : 535.369387000000 s + wall time : 4.57273507118225 s ( x 117.078592716631 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.160606 GB ] [ VIRT MEM : 8.990738 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.115480 s ] [ CPU TIME: 574.614779 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.086063 GB ] [ VIRT MEM : 12.279613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.493258 s ] [ CPU TIME: 596.606323 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.086063 GB ] [ VIRT MEM : 12.279613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.493928 s ] [ CPU TIME: 596.697998 s ] <<<<< .. + + 98.18182 % in 3.40284609794617 s 284.348598480225 MB + Molecular integrals provided: + Size of MO map 284.348426818848 MB + Number of MO integrals: 14905276 + cpu time : 437.172468000000 s + wall time : 4.67810583114624 s ( x 93.4507434802694 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.132854 GB ] [ VIRT MEM : 9.997063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.796842 s ] [ CPU TIME: 1012.351798 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.132854 GB ] [ VIRT MEM : 9.997063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.798239 s ] [ CPU TIME: 1012.527247 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.133060 GB ] [ VIRT MEM : 9.997063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.896296 s ] [ CPU TIME: 1024.983262 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.133060 GB ] [ VIRT MEM : 9.997063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.897028 s ] [ CPU TIME: 1025.078451 s ] <<<<< .. + +* Dimension of the psi arrays 163840 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.137817 GB ] [ VIRT MEM : 10.001957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.903988 s ] [ CPU TIME: 1025.965292 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.138779 GB ] [ VIRT MEM : 10.001957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.989258 s ] [ CPU TIME: 1036.795788 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.138779 GB ] [ VIRT MEM : 10.001957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.992031 s ] [ CPU TIME: 1036.796912 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.138882 GB ] [ VIRT MEM : 11.894543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.408081 s ] [ CPU TIME: 1078.591636 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.138882 GB ] [ VIRT MEM : 11.894543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.408894 s ] [ CPU TIME: 1078.591951 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.138882 GB ] [ VIRT MEM : 11.894543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.526488 s ] [ CPU TIME: 1078.592550 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.145462 GB ] [ VIRT MEM : 11.950027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.733997 s ] [ CPU TIME: 1104.912158 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.145462 GB ] [ VIRT MEM : 11.950027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.735000 s ] [ CPU TIME: 1105.042778 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 2.146885 GB ] [ VIRT MEM : 11.950027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.866566 s ] [ CPU TIME: 1121.881543 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 2.146885 GB ] [ VIRT MEM : 11.950027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.867644 s ] [ CPU TIME: 1122.018826 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.146885 GB ] [ VIRT MEM : 11.950027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.867895 s ] [ CPU TIME: 1122.053619 s ] <<<<< .. + +* Nuclear repulsion energy 208.2702932734800 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.146885 GB ] [ VIRT MEM : 11.950027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.869015 s ] [ CPU TIME: 1122.193330 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.156078 GB ] [ VIRT MEM : 11.961552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.970067 s ] [ CPU TIME: 1135.030813 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.156574 GB ] [ VIRT MEM : 11.961685 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.167200 s ] [ CPU TIME: 1228.700715 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.156574 GB ] [ VIRT MEM : 11.966579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.170991 s ] [ CPU TIME: 1229.161926 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 2.156574 GB ] [ VIRT MEM : 11.966579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.177288 s ] [ CPU TIME: 1229.960921 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.156574 GB ] [ VIRT MEM : 11.966579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.185107 s ] [ CPU TIME: 1230.955307 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.156574 GB ] [ VIRT MEM : 11.966579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.187775 s ] [ CPU TIME: 1231.294395 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.156574 GB ] [ VIRT MEM : 11.966579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.194510 s ] [ CPU TIME: 1232.150501 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.156574 GB ] [ VIRT MEM : 11.966579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.197069 s ] [ CPU TIME: 1232.475527 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 2.156574 GB ] [ VIRT MEM : 11.966579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.199031 s ] [ CPU TIME: 1232.725090 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.156574 GB ] [ VIRT MEM : 11.966579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.201372 s ] [ CPU TIME: 1233.020924 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.156574 GB ] [ VIRT MEM : 11.966579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.202130 s ] [ CPU TIME: 1233.119971 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 2.202122 GB ] [ VIRT MEM : 12.031071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.219049 s ] [ CPU TIME: 1235.026080 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.202122 GB ] [ VIRT MEM : 12.031071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.219801 s ] [ CPU TIME: 1235.121761 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.202122 GB ] [ VIRT MEM : 12.031071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.223377 s ] [ CPU TIME: 1235.576829 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.202366 GB ] [ VIRT MEM : 12.031071 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.231105 s ] [ CPU TIME: 1236.557993 s ] <<<<< .. + +* Energy of state 1 -262.6660765548672 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.202541 GB ] [ VIRT MEM : 12.031265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.417272 s ] [ CPU TIME: 1361.912602 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.202541 GB ] [ VIRT MEM : 12.031265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.421396 s ] [ CPU TIME: 1361.912965 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.202541 GB ] [ VIRT MEM : 12.031265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.425444 s ] [ CPU TIME: 1362.383202 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.202541 GB ] [ VIRT MEM : 12.031265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.426406 s ] [ CPU TIME: 1362.506488 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 2.202759 GB ] [ VIRT MEM : 12.036160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.426976 s ] [ CPU TIME: 1362.579947 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 2.202988 GB ] [ VIRT MEM : 12.041149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.428106 s ] [ CPU TIME: 1362.723658 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.6660765548672 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 98 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.209038 GB ] [ VIRT MEM : 12.047024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.799283 s ] [ CPU TIME: 1389.730094 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.209175 GB ] [ VIRT MEM : 12.047024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.949825 s ] [ CPU TIME: 1389.879373 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.209175 GB ] [ VIRT MEM : 12.047024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.951253 s ] [ CPU TIME: 1389.879630 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.209175 GB ] [ VIRT MEM : 12.047024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.952083 s ] [ CPU TIME: 1389.879875 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.209175 GB ] [ VIRT MEM : 12.047024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.954959 s ] [ CPU TIME: 1389.880123 s ] <<<<< .. + + Overlap of perturbed states: + 0.492887082744647 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.5413148136164954E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.66607655 +# PT2 -1.05280958 0.00000000 +# rPT2 -0.70521715 0.00000000 +# +# E+PT2 -263.71888614 0.00000000 +# E+rPT2 -263.37129371 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.666076554867 + Variance = 2.76089856734418 +/- 0.000000000000000E+000 + PT norm = 0.702059173250123 +/- 0.000000000000000E+000 + PT2 = -1.05280958103545 +/- 0.000000000000000E+000 + rPT2 = -0.705217154870063 +/- 0.000000000000000E+000 + E+PT2 = -263.718886135903 +/- 0.000000000000000E+000 + E+rPT2 = -263.371293709737 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.209423 GB ] [ VIRT MEM : 12.047024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.444108 s ] [ CPU TIME: 1390.371809 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 = 208.270293273480 + Ven = -1030.30289008466 + Vee = 296.759920185095 + Vecp = 0.000000000000000E+000 + T = 262.606600071218 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.218334 GB ] [ VIRT MEM : 12.047024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.346108 s ] [ CPU TIME: 1466.094812 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.218338 GB ] [ VIRT MEM : 12.047024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.625588 s ] [ CPU TIME: 1501.585461 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.218338 GB ] [ VIRT MEM : 12.047024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.898709 s ] [ CPU TIME: 1536.265172 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.218338 GB ] [ VIRT MEM : 12.047024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.644028 s ] [ CPU TIME: 1614.059697 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.218845 GB ] [ VIRT MEM : 12.047024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.666667 s ] [ CPU TIME: 1616.899021 s ] <<<<< .. + +* Energy of state 1 -262.7363621680834 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.219059 GB ] [ VIRT MEM : 12.047024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.990444 s ] [ CPU TIME: 1781.329822 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 : 2.219059 GB ] [ VIRT MEM : 12.047024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.990833 s ] [ CPU TIME: 1781.381850 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7363621680834 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.369119800349303 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9261732464844032E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.73636217 +# PT2 -0.89184151 0.00000000 +# rPT2 -0.65139772 0.00000000 +# +# E+PT2 -263.62820368 0.00000000 +# E+rPT2 -263.38775989 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.736362168083 + Variance = 2.55357522075237 +/- 0.000000000000000E+000 + PT norm = 0.607552302562753 +/- 0.000000000000000E+000 + PT2 = -0.891841513695275 +/- 0.000000000000000E+000 + rPT2 = -0.651397718057791 +/- 0.000000000000000E+000 + E+PT2 = -263.628203681779 +/- 0.000000000000000E+000 + E+rPT2 = -263.387759886141 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.49079149567 + Vee = 296.715244784725 + Vecp = 0.000000000000000E+000 + T = 262.768891269379 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7052 -263.58705647 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.233936 GB ] [ VIRT MEM : 12.059780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.276779 s ] [ CPU TIME: 1947.636562 s ] <<<<< .. + +* Energy of state 1 -262.7955330989086 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.233940 GB ] [ VIRT MEM : 12.059780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.863347 s ] [ CPU TIME: 2116.216708 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 : 2.233940 GB ] [ VIRT MEM : 12.059780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.863832 s ] [ CPU TIME: 2116.280839 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7955330989086 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.309433967124891 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1726636327929511 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.79553310 +# PT2 -0.78842556 0.00000000 +# rPT2 -0.60211174 0.00000000 +# +# E+PT2 -263.58395866 0.00000000 +# E+rPT2 -263.39764484 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.795533098909 + Variance = 2.38375452280612 +/- 0.000000000000000E+000 + PT norm = 0.556267891509919 +/- 0.000000000000000E+000 + PT2 = -0.788425563015821 +/- 0.000000000000000E+000 + rPT2 = -0.602111738972954 +/- 0.000000000000000E+000 + E+PT2 = -263.583958661924 +/- 0.000000000000000E+000 + E+rPT2 = -263.397644837882 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.51839532957 + Vee = 296.614418724816 + Vecp = 0.000000000000000E+000 + T = 262.838150232364 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6514 -263.51840627 + -0.7052 -263.55293604 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.238422 GB ] [ VIRT MEM : 12.059780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.255247 s ] [ CPU TIME: 2299.997873 s ] <<<<< .. + +* Energy of state 1 -262.8681326411669 +* S^2 of state 1 0.2298420981394602E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.238503 GB ] [ VIRT MEM : 12.059780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.348870 s ] [ CPU TIME: 2475.488585 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 16 +* Number of unique alpha determinants 16 + +.. >>>>> [ RES MEM : 2.238503 GB ] [ VIRT MEM : 12.059780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.350007 s ] [ CPU TIME: 2475.582108 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8681326411669 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.240601779684734 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2689630454277391 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.86813264 +# PT2 -0.66851700 0.00000000 +# rPT2 -0.53886510 0.00000000 +# +# E+PT2 -263.53664964 0.00000000 +# E+rPT2 -263.40699774 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 2.298420981394602E-002 + E = -262.868132641167 + Variance = 2.18326879075882 +/- 0.000000000000000E+000 + PT norm = 0.490511752850770 +/- 0.000000000000000E+000 + PT2 = -0.668516999301213 +/- 0.000000000000000E+000 + rPT2 = -0.538865097768197 +/- 0.000000000000000E+000 + E+PT2 = -263.536649640468 +/- 0.000000000000000E+000 + E+rPT2 = -263.406997738935 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.57017292703 + Vee = 296.511605497850 + Vecp = 0.000000000000000E+000 + T = 262.920141514533 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6021 -263.48668501 + -0.6514 -263.49896757 + -0.7052 -263.52333846 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.238907 GB ] [ VIRT MEM : 12.059780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.728931 s ] [ CPU TIME: 2661.818933 s ] <<<<< .. + +* Energy of state 1 -262.9097568835230 +* S^2 of state 1 0.8852029760667084E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.238937 GB ] [ VIRT MEM : 12.059780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.612542 s ] [ CPU TIME: 2837.329930 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 27 +* Number of unique alpha determinants 27 + +.. >>>>> [ RES MEM : 2.238937 GB ] [ VIRT MEM : 12.059780 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74.613995 s ] [ CPU TIME: 2837.468510 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9097568835230 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.211908261133759 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3214263879304091 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.90975688 +# PT2 -0.61374144 0.00000000 +# rPT2 -0.50642566 0.00000000 +# +# E+PT2 -263.52349832 0.00000000 +# E+rPT2 -263.41618254 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 8.852029760667084E-003 + E = -262.909756883523 + Variance = 2.08238090762593 +/- 0.000000000000000E+000 + PT norm = 0.460334944506452 +/- 0.000000000000000E+000 + PT2 = -0.613741439423314 +/- 0.000000000000000E+000 + rPT2 = -0.506425658695610 +/- 0.000000000000000E+000 + E+PT2 = -263.523498322946 +/- 0.000000000000000E+000 + E+rPT2 = -263.416182542219 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.54518724976 + Vee = 296.436662312811 + Vecp = 0.000000000000000E+000 + T = 262.928474779945 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5389 -263.55957035 + -0.6021 -263.50987488 + -0.6514 -263.50991684 + -0.7052 -263.52390675 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.240120 GB ] [ VIRT MEM : 12.063049 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.792252 s ] [ CPU TIME: 3033.203844 s ] <<<<< .. + +* Energy of state 1 -262.9507270769258 +* S^2 of state 1 0.2869182763374889E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.240265 GB ] [ VIRT MEM : 12.063232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.743794 s ] [ CPU TIME: 3169.918767 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 47 +* Number of unique alpha determinants 47 + +.. >>>>> [ RES MEM : 2.240265 GB ] [ VIRT MEM : 12.063232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.744612 s ] [ CPU TIME: 3170.000906 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9507270769258 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.184418224595080 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3727575284925899 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.95072708 +# PT2 -0.55975007 0.00000000 +# rPT2 -0.47259495 0.00000000 +# +# E+PT2 -263.51047715 0.00000000 +# E+rPT2 -263.42332203 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 2.869182763374889E-002 + E = -262.950727076926 + Variance = 1.96411176561864 +/- 0.000000000000000E+000 + PT norm = 0.429439430647769 +/- 0.000000000000000E+000 + PT2 = -0.559750070492593 +/- 0.000000000000000E+000 + rPT2 = -0.472594949038340 +/- 0.000000000000000E+000 + E+PT2 = -263.510477147418 +/- 0.000000000000000E+000 + E+rPT2 = -263.423322025964 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.54884769601 + Vee = 296.376739274040 + Vecp = 0.000000000000000E+000 + T = 262.951088071562 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5064 -263.52305638 + -0.5389 -263.54000650 + -0.6021 -263.51715911 + -0.6514 -263.51471277 + -0.7052 -263.52398652 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.248295 GB ] [ VIRT MEM : 12.079651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.018378 s ] [ CPU TIME: 3373.601686 s ] <<<<< .. + +* Energy of state 1 -263.0003794395885 +* S^2 of state 1 0.5097560599860835E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.248302 GB ] [ VIRT MEM : 12.079651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.145017 s ] [ CPU TIME: 3513.345417 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 71 +* Number of unique alpha determinants 72 + +.. >>>>> [ RES MEM : 2.248302 GB ] [ VIRT MEM : 12.079651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.145591 s ] [ CPU TIME: 3513.421286 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0003794395885 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.152081780648089 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4343613134165887 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.00037944 +# PT2 -0.49585034 0.00000000 +# rPT2 -0.43039509 0.00000000 +# +# E+PT2 -263.49622978 0.00000000 +# E+rPT2 -263.43077453 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 5.097560599860835E-002 + E = -263.000379439588 + Variance = 1.83898977758648 +/- 0.000000000000000E+000 + PT norm = 0.389976641156992 +/- 0.000000000000000E+000 + PT2 = -0.495850339465933 +/- 0.000000000000000E+000 + rPT2 = -0.430395088087408 +/- 0.000000000000000E+000 + E+PT2 = -263.496229779054 +/- 0.000000000000000E+000 + E+rPT2 = -263.430774527676 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.54850332972 + Vee = 296.301463519642 + Vecp = 0.000000000000000E+000 + T = 262.976367097006 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4726 -263.50678236 + -0.5064 -263.51330059 + -0.5389 -263.52502418 + -0.6021 -263.51662699 + -0.6514 -263.51503795 + -0.7052 -263.52194007 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.258484 GB ] [ VIRT MEM : 12.083752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.441896 s ] [ CPU TIME: 3774.856413 s ] <<<<< .. + +* Energy of state 1 -263.0534075779060 +* S^2 of state 1 0.3390578752315925E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.258514 GB ] [ VIRT MEM : 12.083752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.640708 s ] [ CPU TIME: 3913.475800 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 140 +* Number of unique alpha determinants 140 + +.. >>>>> [ RES MEM : 2.258514 GB ] [ VIRT MEM : 12.083752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.641680 s ] [ CPU TIME: 3913.578357 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0534075779060 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.128061684595961 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4971943978913909 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.05340758 +# PT2 -0.43753293 0.00000000 +# rPT2 -0.38786260 0.00000000 +# +# E+PT2 -263.49094051 0.00000000 +# E+rPT2 -263.44127017 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 3.390578752315925E-002 + E = -263.053407577906 + Variance = 1.68956916047191 +/- 0.000000000000000E+000 + PT norm = 0.357857072860048 +/- 0.000000000000000E+000 + PT2 = -0.437532933229193 +/- 0.000000000000000E+000 + rPT2 = -0.387862595817093 +/- 0.000000000000000E+000 + E+PT2 = -263.490940511135 +/- 0.000000000000000E+000 + E+rPT2 = -263.441270173723 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.54522271557 + Vee = 296.222849677896 + Vecp = 0.000000000000000E+000 + T = 262.998672186291 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4304 -263.53698214 + -0.4726 -263.52295218 + -0.5064 -263.52138480 + -0.5389 -263.52619533 + -0.6021 -263.52021393 + -0.6514 -263.51813964 + -0.7052 -263.52268655 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.272999 GB ] [ VIRT MEM : 12.093090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.867008 s ] [ CPU TIME: 4285.414881 s ] <<<<< .. + +* Energy of state 1 -263.1096904960774 +* S^2 of state 1 0.2652017778718692E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.273106 GB ] [ VIRT MEM : 12.093090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.663683 s ] [ CPU TIME: 4460.822200 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 237 +* Number of unique alpha determinants 237 + +.. >>>>> [ RES MEM : 2.273235 GB ] [ VIRT MEM : 12.093090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.664922 s ] [ CPU TIME: 4460.953747 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.1096904960774 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.104495753463543 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5611940749988181 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.10969050 +# PT2 -0.37983547 0.00000000 +# rPT2 -0.34389944 0.00000000 +# +# E+PT2 -263.48952597 0.00000000 +# E+rPT2 -263.45358993 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.652017778718692E-002 + E = -263.109690496077 + Variance = 1.54345663836788 +/- 0.000000000000000E+000 + PT norm = 0.323258029232906 +/- 0.000000000000000E+000 + PT2 = -0.379835469285447 +/- 0.000000000000000E+000 + rPT2 = -0.343899438358488 +/- 0.000000000000000E+000 + E+PT2 = -263.489525965363 +/- 0.000000000000000E+000 + E+rPT2 = -263.453589934436 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.54339003976 + Vee = 296.143908249878 + Vecp = 0.000000000000000E+000 + T = 263.019498020329 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3879 -263.54996060 + -0.4304 -263.54409667 + -0.4726 -263.53391173 + -0.5064 -263.53022033 + -0.5389 -263.53147085 + -0.6021 -263.52596585 + -0.6514 -263.52318900 + =========== =================== + +* Number of unique alpha determinants 428 +* Number of unique beta determinants 428 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.285271 GB ] [ VIRT MEM : 12.093102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.234541 s ] [ CPU TIME: 4962.352494 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.285271 GB ] [ VIRT MEM : 12.093102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.256383 s ] [ CPU TIME: 4965.130091 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.285271 GB ] [ VIRT MEM : 12.093102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.284326 s ] [ CPU TIME: 4968.679644 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.285271 GB ] [ VIRT MEM : 12.093102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.330254 s ] [ CPU TIME: 4974.510214 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.285271 GB ] [ VIRT MEM : 12.093102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.330523 s ] [ CPU TIME: 4974.547657 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) 0.4183012992143631E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.1096904961 0.026520 0.180E-01 + 1 -263.1651875194 0.021720 0.159E-03 + 2 -263.1655971101 0.021140 0.272E-05 + 3 -263.1656048026 0.021028 0.692E-07 + 4 -263.1656049847 0.021022 0.173E-08 + 5 -263.1656049893 0.021023 0.347E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.286533 GB ] [ VIRT MEM : 12.097012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.341793 s ] [ CPU TIME: 4975.987011 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.286533 GB ] [ VIRT MEM : 12.097012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.342068 s ] [ CPU TIME: 4976.024293 s ] <<<<< .. + +* Energy of state 1 -263.1656049893323 +* S^2 of state 1 0.2102273940303713E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.286572 GB ] [ VIRT MEM : 12.097012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.492795 s ] [ CPU TIME: 5149.312380 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 58 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.286572 GB ] [ VIRT MEM : 12.097012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.499486 s ] [ CPU TIME: 5149.406106 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.1656049893323 + +.. >>>>> [ RES MEM : 2.286572 GB ] [ VIRT MEM : 12.097012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.502300 s ] [ CPU TIME: 5149.767307 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 58 + +.. >>>>> [ RES MEM : 2.286572 GB ] [ VIRT MEM : 12.097012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.508400 s ] [ CPU TIME: 5150.546000 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) 0.3493665009737015E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.491104 0.230E-03 1.393335 0.178E-02 0.084485 0.107E-03 1.6979 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.451318803655304E-002 + ------- + +.. >>>>> [ RES MEM : 2.310802 GB ] [ VIRT MEM : 12.126095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.739873 s ] [ CPU TIME: 5422.003225 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 58 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.310802 GB ] [ VIRT MEM : 12.126095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.745693 s ] [ CPU TIME: 5422.390723 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6227846404149062 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.16560499 +# PT2 -0.32563634 0.00016030 +# rPT2 -0.30026038 0.00014781 +# +# E+PT2 -263.49124133 0.00016030 +# E+rPT2 -263.46586537 0.00014781 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 2.102273940303713E-002 + E = -263.165604989332 + Variance = 1.39382941510403 +/- 9.377382356791162E-004 + PT norm = 0.290711520302435 +/- 8.299642290261346E-005 + PT2 = -0.325636340803484 +/- 1.602970085212549E-004 + rPT2 = -0.300260378938342 +/- 1.478054949349792E-004 + E+PT2 = -263.491241330136 +/- 1.602970085212549E-004 + E+rPT2 = -263.465865368271 +/- 1.478054949349792E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.54636767787 + Vee = 296.058405247068 + Vecp = 0.000000000000000E+000 + T = 263.052064167989 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3439 -263.55032701 + -0.3879 -263.55015846 + -0.4304 -263.54687234 + -0.4726 -263.53988508 + -0.5064 -263.53625203 + -0.5389 -263.53607079 + -0.6021 -263.53117457 + =========== =================== + +* Number of unique alpha determinants 709 +* Number of unique beta determinants 709 + +.. >>>>> [ RES MEM : 2.311214 GB ] [ VIRT MEM : 12.126095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.215918 s ] [ CPU TIME: 5532.255536 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) 0.7450871169567108E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.1656049893 0.021023 0.171E-01 + 1 -263.2221639840 0.017113 0.357E-03 + 2 -263.2228706854 0.017192 0.893E-05 + 3 -263.2228926238 0.017224 0.208E-06 + 4 -263.2228931810 0.017236 0.529E-08 + 5 -263.2228931956 0.017236 0.156E-09 + 6 -263.2228931961 0.017236 0.410E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.303009 GB ] [ VIRT MEM : 12.122437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.235711 s ] [ CPU TIME: 5534.790341 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.303009 GB ] [ VIRT MEM : 12.122437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 146.235976 s ] [ CPU TIME: 5534.828039 s ] <<<<< .. + +* Energy of state 1 -263.2228931960596 +* S^2 of state 1 0.1723569740575947E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.303051 GB ] [ VIRT MEM : 12.122437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.491846 s ] [ CPU TIME: 5710.509453 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 73 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.303051 GB ] [ VIRT MEM : 12.122437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.497542 s ] [ CPU TIME: 5710.658333 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.2228931960596 + +.. >>>>> [ RES MEM : 2.303112 GB ] [ VIRT MEM : 12.122437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.500270 s ] [ CPU TIME: 5711.007180 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 73 + +.. >>>>> [ RES MEM : 2.303112 GB ] [ VIRT MEM : 12.122437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.504727 s ] [ CPU TIME: 5711.577364 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) 0.5949072986841202E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.495884 0.249E-03 1.245070 0.468E-02 0.066525 0.896E-04 2.7202 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.655079755248065E-002 + ------- + +.. >>>>> [ RES MEM : 2.345955 GB ] [ VIRT MEM : 12.178150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.930584 s ] [ CPU TIME: 6118.888695 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 73 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.345955 GB ] [ VIRT MEM : 12.178150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 157.934951 s ] [ CPU TIME: 6118.935093 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6837297147620466 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.22289320 +# PT2 -0.27283251 0.00024173 +# rPT2 -0.25580827 0.00022664 +# +# E+PT2 -263.49572571 0.00024173 +# E+rPT2 -263.47870146 0.00022664 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.723569740575947E-002 + E = -263.222893196060 + Variance = 1.24130283802192 +/- 2.236362708503820E-003 + PT norm = 0.257974412592568 +/- 6.309763123760750E-005 + PT2 = -0.272832511900841 +/- 2.417273552889362E-004 + rPT2 = -0.255808267667079 +/- 2.266440153095866E-004 + E+PT2 = -263.495725707960 +/- 2.417273552889362E-004 + E+rPT2 = -263.478701463727 +/- 2.266440153095866E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.52429256132 + Vee = 295.961122203072 + Vecp = 0.000000000000000E+000 + T = 263.069983888709 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3003 -263.55256926 + -0.3439 -263.55157155 + -0.3879 -263.55104993 + -0.4304 -263.54882588 + -0.4726 -263.54385704 + -0.5064 -263.54070080 + -0.5389 -263.53993407 + =========== =================== + +* Number of unique alpha determinants 1243 +* Number of unique beta determinants 1244 + +.. >>>>> [ RES MEM : 2.351776 GB ] [ VIRT MEM : 12.178150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.560942 s ] [ CPU TIME: 6254.714508 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) 0.1384486630558968E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2228931961 0.017236 0.144E-01 + 1 -263.2742513715 0.014085 0.212E-03 + 2 -263.2748456139 0.014008 0.640E-05 + 3 -263.2748631847 0.013970 0.247E-06 + 4 -263.2748638634 0.013961 0.941E-08 + 5 -263.2748638908 0.013962 0.371E-09 + 6 -263.2748638919 0.013962 0.121E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.357826 GB ] [ VIRT MEM : 12.178150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.592779 s ] [ CPU TIME: 6258.788859 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.356060 GB ] [ VIRT MEM : 12.174244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 162.593317 s ] [ CPU TIME: 6258.858408 s ] <<<<< .. + +* Energy of state 1 -263.2748638918795 +* S^2 of state 1 0.1396248008358249E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.356441 GB ] [ VIRT MEM : 12.174244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.420751 s ] [ CPU TIME: 6421.926043 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 85 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.356716 GB ] [ VIRT MEM : 12.174244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.430062 s ] [ CPU TIME: 6422.306389 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.2748638918795 + +.. >>>>> [ RES MEM : 2.357243 GB ] [ VIRT MEM : 12.174244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.435065 s ] [ CPU TIME: 6422.948264 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 85 + +.. >>>>> [ RES MEM : 2.357243 GB ] [ VIRT MEM : 12.174244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170.438417 s ] [ CPU TIME: 6423.376310 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) 0.1085983529686928 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.501983 0.970E-03 1.104403 0.120E-01 0.052014 0.219E-04 4.7767 + 20 -263.502643 0.185E-03 1.105532 0.139E-02 0.052206 0.355E-04 5.7977 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.223259140690076E-002 + ------- + +.. >>>>> [ RES MEM : 2.460674 GB ] [ VIRT MEM : 12.276016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177.047404 s ] [ CPU TIME: 7229.262431 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 85 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.460674 GB ] [ VIRT MEM : 12.276016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177.050703 s ] [ CPU TIME: 7229.299077 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7363952476343066 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.27486389 +# PT2 -0.22787807 0.00016821 +# rPT2 -0.21656625 0.00015986 +# +# E+PT2 -263.50274196 0.00016821 +# E+rPT2 -263.49143014 0.00015986 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.396248008358249E-002 + E = -263.274863891879 + Variance = 1.10579692044477 +/- 1.322407009079546E-003 + PT norm = 0.228544506402803 +/- 6.592793364021349E-005 + PT2 = -0.227878065303501 +/- 1.682111171344424E-004 + rPT2 = -0.216566248911577 +/- 1.598611547562251E-004 + E+PT2 = -263.502741957183 +/- 1.682111171344424E-004 + E+rPT2 = -263.491430140791 +/- 1.598611547562251E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.50703401692 + Vee = 295.878964341693 + Vecp = 0.000000000000000E+000 + T = 263.082912509865 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2558 -263.56167632 + -0.3003 -263.55723936 + -0.3439 -263.55503388 + -0.3879 -263.55374788 + -0.4304 -263.55166998 + -0.4726 -263.54768916 + -0.5064 -263.54486427 + =========== =================== + +* Number of unique alpha determinants 2274 +* Number of unique beta determinants 2275 + +.. >>>>> [ RES MEM : 2.463673 GB ] [ VIRT MEM : 12.276016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.081485 s ] [ CPU TIME: 7384.669707 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) 0.2642814815044403E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2748638919 0.013962 0.123E-01 + 1 -263.3188648076 0.011227 0.183E-03 + 2 -263.3194220316 0.011189 0.731E-05 + 3 -263.3194419103 0.011168 0.389E-06 + 4 -263.3194429998 0.011150 0.180E-07 + 5 -263.3194430546 0.011148 0.902E-09 + 6 -263.3194430574 0.011148 0.516E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.470375 GB ] [ VIRT MEM : 12.285805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.141735 s ] [ CPU TIME: 7392.381345 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.468018 GB ] [ VIRT MEM : 12.280910 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.142420 s ] [ CPU TIME: 7392.470889 s ] <<<<< .. + +* Energy of state 1 -263.3194430573830 +* S^2 of state 1 0.1114753035449107E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.467060 GB ] [ VIRT MEM : 12.277004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190.718912 s ] [ CPU TIME: 7548.215800 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 94 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.467060 GB ] [ VIRT MEM : 12.277004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190.725005 s ] [ CPU TIME: 7548.673530 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.3194430573830 + +.. >>>>> [ RES MEM : 2.468143 GB ] [ VIRT MEM : 12.277004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190.731049 s ] [ CPU TIME: 7549.447818 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 94 + +.. >>>>> [ RES MEM : 2.468143 GB ] [ VIRT MEM : 12.277004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 190.733614 s ] [ CPU TIME: 7549.776454 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10515 +* Number of fragmented tasks 275 +* Number of threads for PT2 128 +* Memory (Gb) 0.2068794697523117 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.511207 0.113E-02 1.001089 0.903E-02 0.040631 0.190E-03 4.5834 + 12 -263.510070 0.448E-03 0.989791 0.359E-02 0.040545 0.696E-04 5.8129 + 18 -263.510066 0.366E-03 0.990591 0.296E-02 0.040525 0.542E-04 6.8466 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.054214838555766E-002 + ------- + +.. >>>>> [ RES MEM : 2.696819 GB ] [ VIRT MEM : 12.499126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.392803 s ] [ CPU TIME: 8489.737107 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 94 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.696819 GB ] [ VIRT MEM : 12.499126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 198.395139 s ] [ CPU TIME: 8489.783483 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7799480564694946 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.31944306 +# PT2 -0.19069746 0.00033793 +# rPT2 -0.18326740 0.00032476 +# +# E+PT2 -263.51014052 0.00033793 +# E+rPT2 -263.50271046 0.00032476 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.114753035449107E-002 + E = -263.319443057383 + Variance = 0.990901840756219 +/- 2.791637402408382E-003 + PT norm = 0.201350809249821 +/- 1.226504572636091E-004 + PT2 = -0.190697457933123 +/- 3.379252623480101E-004 + rPT2 = -0.183267403659715 +/- 3.247588412178348E-004 + E+PT2 = -263.510140515316 +/- 3.379252623480101E-004 + E+rPT2 = -263.502710461043 +/- 3.247588412178348E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.53911908100 + Vee = 295.833841788219 + Vecp = 0.000000000000000E+000 + T = 263.115540961915 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2166 -263.56479415 + -0.2558 -263.56323782 + -0.3003 -263.55999484 + -0.3439 -263.55776250 + -0.3879 -263.55624524 + -0.4304 -263.55428915 + -0.4726 -263.55094307 + =========== =================== + +* Number of unique alpha determinants 4256 +* Number of unique beta determinants 4257 + +.. >>>>> [ RES MEM : 2.699749 GB ] [ VIRT MEM : 12.499126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.395853 s ] [ CPU TIME: 8645.105273 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) 0.5117479711771011E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3194430574 0.011148 0.962E-02 + 1 -263.3560779147 0.008534 0.192E-03 + 2 -263.3565768971 0.008515 0.902E-05 + 3 -263.3566033998 0.008545 0.554E-06 + 4 -263.3566051116 0.008541 0.398E-07 + 5 -263.3566052254 0.008541 0.254E-08 + 6 -263.3566052333 0.008542 0.140E-09 + 7 -263.3566052337 0.008542 0.804E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.715454 GB ] [ VIRT MEM : 12.524536 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.533238 s ] [ CPU TIME: 8662.688014 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.712730 GB ] [ VIRT MEM : 12.519642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.534265 s ] [ CPU TIME: 8662.822318 s ] <<<<< .. + +* Energy of state 1 -263.3566052337056 +* S^2 of state 1 0.8542179260408926E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.711819 GB ] [ VIRT MEM : 12.519642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.899786 s ] [ CPU TIME: 8837.860143 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.712009 GB ] [ VIRT MEM : 12.519642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.908231 s ] [ CPU TIME: 8838.687644 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.3566052337056 + +.. >>>>> [ RES MEM : 2.715900 GB ] [ VIRT MEM : 12.525841 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.914821 s ] [ CPU TIME: 8839.534072 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.712204 GB ] [ VIRT MEM : 12.522106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 208.917099 s ] [ CPU TIME: 8839.826784 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21088 +* Number of fragmented tasks 304 +* Number of threads for PT2 128 +* Memory (Gb) 0.4033750280737877 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.517811 0.107E-02 0.890909 0.605E-02 0.031940 0.161E-03 5.6395 + 9 -263.517570 0.523E-03 0.890529 0.394E-02 0.031844 0.896E-04 6.8750 + 14 -263.517358 0.388E-03 0.889055 0.291E-02 0.031818 0.669E-04 8.4390 + 19 -263.517266 0.352E-03 0.887911 0.270E-02 0.031818 0.591E-04 9.4642 + 23 -263.517335 0.274E-03 0.888970 0.204E-02 0.031814 0.495E-04 10.5191 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.182119960279793E-002 + ------- + +.. >>>>> [ RES MEM : 3.111256 GB ] [ VIRT MEM : 12.904671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.510080 s ] [ CPU TIME: 10259.807261 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.111256 GB ] [ VIRT MEM : 12.904671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.512769 s ] [ CPU TIME: 10259.847568 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8150092845600996 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.35660523 +# PT2 -0.16083441 0.00026450 +# rPT2 -0.15587430 0.00025634 +# +# E+PT2 -263.51743964 0.00026450 +# E+rPT2 -263.51247954 0.00025634 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 8.542179260408926E-003 + E = -263.356605233706 + Variance = 0.890100870100657 +/- 1.955159478229248E-003 + PT norm = 0.178384975832602 +/- 1.327377230283580E-004 + PT2 = -0.160834410855757 +/- 2.644990534379313E-004 + rPT2 = -0.155874303530176 +/- 2.563419452321302E-004 + E+PT2 = -263.517439644561 +/- 2.644990534379313E-004 + E+rPT2 = -263.512479537236 +/- 2.563419452321302E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.56779124289 + Vee = 295.794345291290 + Vecp = 0.000000000000000E+000 + T = 263.146547444414 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1833 -263.56806828 + -0.2166 -263.56639792 + -0.2558 -263.56480702 + -0.3003 -263.56212620 + -0.3439 -263.56001338 + -0.3879 -263.55844518 + -0.4304 -263.55660550 + =========== =================== + +* Number of unique alpha determinants 7896 +* Number of unique beta determinants 7896 + +.. >>>>> [ RES MEM : 3.114056 GB ] [ VIRT MEM : 12.904671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 224.003114 s ] [ CPU TIME: 10361.218956 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) 0.9896219149231911E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3566052337 0.008542 0.704E-02 + 1 -263.3855927725 0.006611 0.232E-03 + 2 -263.3860441705 0.006549 0.115E-04 + 3 -263.3860781612 0.006577 0.760E-06 + 4 -263.3860806526 0.006571 0.589E-07 + 5 -263.3860808295 0.006571 0.413E-08 + 6 -263.3860808427 0.006572 0.286E-09 + 7 -263.3860808436 0.006572 0.200E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.143272 GB ] [ VIRT MEM : 12.954975 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 224.331817 s ] [ CPU TIME: 10403.293129 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.126839 GB ] [ VIRT MEM : 12.924694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 224.334186 s ] [ CPU TIME: 10403.597875 s ] <<<<< .. + +* Energy of state 1 -263.3860808436309 +* S^2 of state 1 0.6572342391477725E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.105976 GB ] [ VIRT MEM : 12.904671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230.010436 s ] [ CPU TIME: 10582.432494 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.106930 GB ] [ VIRT MEM : 12.904671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230.038260 s ] [ CPU TIME: 10585.738000 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.3860808436309 + +.. >>>>> [ RES MEM : 3.110031 GB ] [ VIRT MEM : 12.908405 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230.050901 s ] [ CPU TIME: 10587.358690 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.106297 GB ] [ VIRT MEM : 12.904671 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 230.053452 s ] [ CPU TIME: 10587.685371 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 46316 +* Number of fragmented tasks 4474 +* Number of threads for PT2 128 +* Memory (Gb) 0.7963657870888710 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.523131 0.502E-03 0.794800 0.571E-02 0.025624 0.851E-04 6.1326 + 7 -263.523334 0.882E-03 0.798698 0.679E-02 0.025596 0.125E-03 7.4479 + 9 -263.522804 0.766E-03 0.795359 0.606E-02 0.025513 0.123E-03 8.7557 + 12 -263.522944 0.641E-03 0.796806 0.533E-02 0.025527 0.905E-04 9.8987 + 15 -263.523242 0.666E-03 0.798126 0.485E-02 0.025593 0.106E-03 11.2232 + 19 -263.523514 0.580E-03 0.800236 0.431E-02 0.025629 0.890E-04 12.3849 + 22 -263.523467 0.502E-03 0.800101 0.395E-02 0.025617 0.735E-04 13.4344 + 26 -263.523610 0.431E-03 0.801577 0.344E-02 0.025628 0.609E-04 14.6396 + 28 -263.523517 0.414E-03 0.800565 0.327E-02 0.025621 0.592E-04 15.7232 + 31 -263.523616 0.403E-03 0.801681 0.312E-02 0.025626 0.596E-04 16.8885 + 34 -263.523435 0.375E-03 0.800093 0.295E-02 0.025606 0.536E-04 18.0009 + 39 -263.523557 0.347E-03 0.801043 0.273E-02 0.025620 0.496E-04 19.2209 + 42 -263.523469 0.334E-03 0.800231 0.264E-02 0.025613 0.472E-04 20.2488 + 47 -263.523584 0.305E-03 0.800956 0.241E-02 0.025632 0.433E-04 21.6298 + 52 -263.523568 0.281E-03 0.801379 0.222E-02 0.025618 0.391E-04 22.8619 + 58 -263.523579 0.257E-03 0.801109 0.205E-02 0.025627 0.356E-04 23.9838 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.560648937590956E-002 + ------- + +.. >>>>> [ RES MEM : 3.530346 GB ] [ VIRT MEM : 13.306171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.888237 s ] [ CPU TIME: 13737.042394 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.530346 GB ] [ VIRT MEM : 13.306171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 254.890040 s ] [ CPU TIME: 13737.104181 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8424740504828037 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.38608084 +# PT2 -0.13734572 0.00024915 +# rPT2 -0.13391659 0.00024293 +# +# E+PT2 -263.52342657 0.00024915 +# E+rPT2 -263.51999743 0.00024293 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.572342391477725E-003 + E = -263.386080843631 + Variance = 0.799979325896824 +/- 1.951118775063922E-003 + PT norm = 0.160020278014724 +/- 1.089244152813344E-004 + PT2 = -0.137345721615285 +/- 2.491472429498486E-004 + rPT2 = -0.133916587929217 +/- 2.429267419139059E-004 + E+PT2 = -263.523426565246 +/- 2.491472429498486E-004 + E+rPT2 = -263.519997431560 +/- 2.429267419139059E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.55097675774 + Vee = 295.721107056737 + Vecp = 0.000000000000000E+000 + T = 263.173495583895 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1559 -263.56584786 + -0.1833 -263.56700517 + -0.2166 -263.56641108 + -0.2558 -263.56531909 + -0.3003 -263.56322795 + -0.3439 -263.56139179 + -0.3879 -263.55993202 + =========== =================== + +* Number of unique alpha determinants 14368 +* Number of unique beta determinants 14368 + +.. >>>>> [ RES MEM : 3.533894 GB ] [ VIRT MEM : 13.303719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 258.525823 s ] [ CPU TIME: 13891.742211 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) 0.1903063394129276 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3860808436 0.006572 0.527E-02 + 1 -263.4093814168 0.005494 0.299E-03 + 2 -263.4097995604 0.005494 0.223E-04 + 3 -263.4098501704 0.005549 0.177E-05 + 4 -263.4098557536 0.005555 0.151E-06 + 5 -263.4098562044 0.005556 0.118E-07 + 6 -263.4098562407 0.005557 0.988E-09 + 7 -263.4098562436 0.005557 0.835E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.609730 GB ] [ VIRT MEM : 13.402851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.340093 s ] [ CPU TIME: 13995.429462 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.576786 GB ] [ VIRT MEM : 13.343273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 259.344678 s ] [ CPU TIME: 13996.017838 s ] <<<<< .. + +* Energy of state 1 -263.4098562436001 +* S^2 of state 1 0.5557295569435684E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.538071 GB ] [ VIRT MEM : 13.303719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268.547068 s ] [ CPU TIME: 14178.519836 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.539368 GB ] [ VIRT MEM : 13.303719 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268.582654 s ] [ CPU TIME: 14182.560835 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.4098562436001 + +.. >>>>> [ RES MEM : 3.553402 GB ] [ VIRT MEM : 13.313507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268.618108 s ] [ CPU TIME: 14187.099552 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.553402 GB ] [ VIRT MEM : 13.313507 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268.620265 s ] [ CPU TIME: 14187.374366 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 94386 +* Number of fragmented tasks 5330 +* Number of threads for PT2 128 +* Memory (Gb) 1.582347305119038 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.530855 0.255E-02 0.739462 0.259E-01 0.021368 0.248E-03 8.2177 + 4 -263.529600 0.218E-02 0.731309 0.196E-01 0.021146 0.287E-03 9.8597 + 5 -263.528693 0.190E-02 0.721640 0.178E-01 0.021092 0.227E-03 11.2273 + 6 -263.528506 0.153E-02 0.719817 0.143E-01 0.021064 0.186E-03 12.3723 + 7 -263.529400 0.158E-02 0.726103 0.135E-01 0.021187 0.202E-03 13.5401 + 8 -263.529180 0.138E-02 0.723804 0.119E-01 0.021176 0.174E-03 14.6453 + 9 -263.529024 0.123E-02 0.723455 0.105E-01 0.021134 0.158E-03 15.7568 + 12 -263.528990 0.989E-03 0.723602 0.791E-02 0.021120 0.141E-03 17.4809 + 14 -263.529175 0.862E-03 0.725210 0.668E-02 0.021137 0.128E-03 18.6650 + 17 -263.528989 0.712E-03 0.724647 0.552E-02 0.021089 0.103E-03 19.8565 + 19 -263.528930 0.621E-03 0.724509 0.477E-02 0.021078 0.929E-04 21.7088 + 22 -263.529115 0.559E-03 0.727033 0.453E-02 0.021082 0.804E-04 22.9745 + 24 -263.529244 0.538E-03 0.727507 0.423E-02 0.021114 0.804E-04 24.0146 + 27 -263.529365 0.494E-03 0.728340 0.387E-02 0.021133 0.736E-04 25.6072 + 28 -263.529356 0.472E-03 0.727943 0.375E-02 0.021140 0.696E-04 26.7472 + 30 -263.529408 0.459E-03 0.727488 0.337E-02 0.021164 0.714E-04 27.8349 + 32 -263.529370 0.431E-03 0.727106 0.324E-02 0.021161 0.673E-04 28.8847 + 34 -263.529303 0.415E-03 0.726612 0.314E-02 0.021151 0.636E-04 30.0969 + 37 -263.529276 0.428E-03 0.726105 0.328E-02 0.021154 0.620E-04 31.4287 + 41 -263.529281 0.395E-03 0.726419 0.302E-02 0.021151 0.580E-04 32.9889 + 43 -263.529245 0.373E-03 0.726341 0.282E-02 0.021142 0.550E-04 34.3542 + 47 -263.529368 0.336E-03 0.727769 0.253E-02 0.021149 0.501E-04 35.6588 + 50 -263.529249 0.335E-03 0.726276 0.249E-02 0.021145 0.502E-04 37.0001 + 54 -263.529340 0.329E-03 0.726912 0.244E-02 0.021158 0.495E-04 38.2053 + 58 -263.529522 0.321E-03 0.728217 0.236E-02 0.021185 0.484E-04 39.3971 + 63 -263.529601 0.293E-03 0.728726 0.218E-02 0.021198 0.439E-04 40.8191 + 69 -263.529400 0.286E-03 0.727462 0.214E-02 0.021164 0.422E-04 42.1165 + 74 -263.529444 0.271E-03 0.727697 0.203E-02 0.021172 0.397E-04 43.5599 + 78 -263.529499 0.257E-03 0.728033 0.190E-02 0.021181 0.383E-04 44.7546 + 82 -263.529426 0.253E-03 0.727398 0.189E-02 0.021172 0.374E-04 45.8873 + 86 -263.529465 0.242E-03 0.727772 0.181E-02 0.021176 0.353E-04 47.0956 + 91 -263.529481 0.233E-03 0.727857 0.176E-02 0.021179 0.337E-04 48.5882 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.117214999886138E-002 + ------- + +.. >>>>> [ RES MEM : 4.707520 GB ] [ VIRT MEM : 14.542290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 318.445063 s ] [ CPU TIME: 20526.519039 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.707520 GB ] [ VIRT MEM : 14.542290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 318.448032 s ] [ CPU TIME: 20526.609613 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8633639682801579 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.40985624 +# PT2 -0.11958918 0.00022831 +# rPT2 -0.11710972 0.00022357 +# +# E+PT2 -263.52944543 0.00022831 +# E+rPT2 -263.52696596 0.00022357 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 5.557295569435684E-003 + E = -263.409856243600 + Variance = 0.727699385338880 +/- 1.749604482581079E-003 + PT norm = 0.145506529059219 +/- 1.107564314658685E-004 + PT2 = -0.119589184950684 +/- 2.283060983787979E-004 + rPT2 = -0.117109720384382 +/- 2.235725860512867E-004 + E+PT2 = -263.529445428551 +/- 2.283060983787979E-004 + E+rPT2 = -263.526965963985 +/- 2.235725860512867E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.55918643003 + Vee = 295.677142276544 + Vecp = 0.000000000000000E+000 + T = 263.201894636407 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1339 -263.57552248 + -0.1559 -263.57028900 + -0.1833 -263.56910921 + -0.2166 -263.56794452 + -0.2558 -263.56667803 + -0.3003 -263.56472397 + -0.3439 -263.56297292 + =========== =================== + +* Number of unique alpha determinants 25072 +* Number of unique beta determinants 25072 + +.. >>>>> [ RES MEM : 4.727222 GB ] [ VIRT MEM : 14.544754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 341.066249 s ] [ CPU TIME: 20750.748439 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) 0.3612370230257511 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4098562436 0.005557 0.407E-02 + 1 -263.4291801035 0.004947 0.316E-03 + 2 -263.4295301605 0.004992 0.273E-04 + 3 -263.4295896153 0.005030 0.171E-05 + 4 -263.4295953182 0.005048 0.238E-06 + 5 -263.4295960060 0.005053 0.270E-07 + 6 -263.4295960889 0.005056 0.276E-08 + 7 -263.4295960972 0.005057 0.267E-09 + 8 -263.4295960980 0.005058 0.277E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.881306 GB ] [ VIRT MEM : 14.741543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 495.478850 s ] [ CPU TIME: 21197.450688 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.808067 GB ] [ VIRT MEM : 14.623371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 495.490700 s ] [ CPU TIME: 21198.969171 s ] <<<<< .. + +* Energy of state 1 -263.4295960980258 +* S^2 of state 1 0.5057766212936444E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.723431 GB ] [ VIRT MEM : 14.544754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 502.869668 s ] [ CPU TIME: 21387.623545 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.726391 GB ] [ VIRT MEM : 14.544754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 502.961660 s ] [ CPU TIME: 21398.922557 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.4295960980258 + +.. >>>>> [ RES MEM : 4.748577 GB ] [ VIRT MEM : 14.565269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 503.017691 s ] [ CPU TIME: 21406.092013 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.748577 GB ] [ VIRT MEM : 14.565269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 503.020125 s ] [ CPU TIME: 21406.403837 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 186072 +* Number of fragmented tasks 6089 +* Number of threads for PT2 128 +* Memory (Gb) 3.154310341179371 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.534329 0.365E-02 0.666466 0.290E-01 0.017642 0.488E-03 29.8630 + 4 -263.534364 0.243E-02 0.666733 0.195E-01 0.017647 0.315E-03 34.6274 + 5 -263.534818 0.189E-02 0.666420 0.143E-01 0.017793 0.286E-03 39.0206 + 6 -263.534372 0.159E-02 0.662176 0.124E-01 0.017753 0.225E-03 43.5002 + 7 -263.534622 0.137E-02 0.664713 0.110E-01 0.017776 0.190E-03 46.1943 + 8 -263.535059 0.128E-02 0.668652 0.102E-01 0.017827 0.178E-03 50.1142 + 9 -263.535396 0.115E-02 0.672553 0.981E-02 0.017852 0.147E-03 53.5602 + 10 -263.535421 0.103E-02 0.672639 0.865E-02 0.017854 0.134E-03 54.6284 + 11 -263.535440 0.929E-03 0.672019 0.782E-02 0.017871 0.122E-03 56.3665 + 12 -263.534956 0.975E-03 0.667930 0.789E-02 0.017811 0.132E-03 57.9030 + 13 -263.535224 0.916E-03 0.670015 0.744E-02 0.017845 0.122E-03 59.6473 + 14 -263.535344 0.845E-03 0.669779 0.694E-02 0.017884 0.116E-03 63.0737 + 15 -263.535325 0.785E-03 0.669138 0.665E-02 0.017895 0.104E-03 64.1237 + 17 -263.535521 0.766E-03 0.670420 0.637E-02 0.017933 0.102E-03 65.6137 + 18 -263.535623 0.708E-03 0.671326 0.579E-02 0.017941 0.970E-04 67.4086 + 19 -263.535325 0.691E-03 0.668961 0.562E-02 0.017905 0.939E-04 69.8936 + 20 -263.535114 0.668E-03 0.667160 0.548E-02 0.017880 0.903E-04 72.7608 + 22 -263.534799 0.663E-03 0.664396 0.548E-02 0.017844 0.878E-04 74.3928 + 24 -263.534684 0.622E-03 0.664234 0.503E-02 0.017813 0.850E-04 76.8974 + 25 -263.534577 0.606E-03 0.663237 0.492E-02 0.017801 0.823E-04 78.0706 + 27 -263.534678 0.556E-03 0.664027 0.461E-02 0.017815 0.752E-04 80.8533 + 28 -263.534577 0.545E-03 0.663002 0.456E-02 0.017807 0.729E-04 83.1909 + 29 -263.534426 0.520E-03 0.662075 0.418E-02 0.017782 0.733E-04 84.8475 + 30 -263.534537 0.521E-03 0.662808 0.419E-02 0.017800 0.726E-04 86.8245 + 31 -263.534607 0.509E-03 0.663451 0.410E-02 0.017806 0.704E-04 88.3433 + 32 -263.534762 0.516E-03 0.664585 0.413E-02 0.017828 0.717E-04 89.5778 + 33 -263.534724 0.497E-03 0.664240 0.393E-02 0.017824 0.701E-04 91.8018 + 35 -263.534711 0.476E-03 0.663787 0.375E-02 0.017831 0.677E-04 93.7169 + 37 -263.534743 0.446E-03 0.664090 0.351E-02 0.017833 0.626E-04 95.4230 + 39 -263.534693 0.427E-03 0.663920 0.334E-02 0.017822 0.603E-04 96.8906 + 40 -263.534758 0.421E-03 0.664418 0.329E-02 0.017831 0.594E-04 97.9837 + 41 -263.534756 0.406E-03 0.664188 0.320E-02 0.017836 0.568E-04 99.8252 + 42 -263.534656 0.408E-03 0.663448 0.321E-02 0.017822 0.571E-04 101.4474 + 43 -263.534599 0.392E-03 0.662819 0.305E-02 0.017819 0.555E-04 103.1542 + 44 -263.534706 0.398E-03 0.663636 0.309E-02 0.017833 0.561E-04 104.8647 + 47 -263.534807 0.372E-03 0.664621 0.288E-02 0.017843 0.528E-04 106.2329 + 49 -263.534778 0.358E-03 0.664885 0.277E-02 0.017829 0.503E-04 107.8101 + 50 -263.534669 0.368E-03 0.664236 0.279E-02 0.017811 0.526E-04 109.2529 + 52 -263.534646 0.360E-03 0.664096 0.272E-02 0.017807 0.514E-04 111.0881 + 54 -263.534611 0.348E-03 0.663921 0.262E-02 0.017801 0.501E-04 112.3126 + 55 -263.534580 0.343E-03 0.663705 0.259E-02 0.017797 0.493E-04 113.6375 + 58 -263.534449 0.327E-03 0.662759 0.246E-02 0.017777 0.472E-04 114.9556 + 60 -263.534368 0.324E-03 0.662011 0.244E-02 0.017769 0.466E-04 116.1146 + 63 -263.534382 0.315E-03 0.661974 0.237E-02 0.017774 0.456E-04 117.7791 + 64 -263.534302 0.321E-03 0.661279 0.244E-02 0.017765 0.459E-04 118.7818 + 69 -263.534363 0.309E-03 0.661592 0.236E-02 0.017776 0.437E-04 120.8317 + 72 -263.534292 0.300E-03 0.661213 0.229E-02 0.017763 0.426E-04 122.0868 + 74 -263.534303 0.291E-03 0.661398 0.223E-02 0.017763 0.409E-04 123.7432 + 76 -263.534212 0.293E-03 0.660700 0.223E-02 0.017751 0.414E-04 124.8887 + 78 -263.534166 0.289E-03 0.660392 0.221E-02 0.017744 0.406E-04 126.5136 + 80 -263.534113 0.285E-03 0.660001 0.220E-02 0.017737 0.400E-04 128.0797 + 84 -263.534157 0.293E-03 0.660177 0.221E-02 0.017746 0.418E-04 129.8462 + 86 -263.534188 0.293E-03 0.660355 0.220E-02 0.017751 0.422E-04 131.6800 + 89 -263.534244 0.283E-03 0.660762 0.212E-02 0.017760 0.410E-04 132.9243 + 91 -263.534181 0.281E-03 0.660248 0.211E-02 0.017752 0.405E-04 134.6951 + 94 -263.534125 0.275E-03 0.659778 0.206E-02 0.017746 0.396E-04 135.9676 + 97 -263.534155 0.272E-03 0.660148 0.204E-02 0.017747 0.392E-04 137.8893 + 100 -263.534101 0.270E-03 0.659747 0.202E-02 0.017739 0.389E-04 139.2260 + 104 -263.533974 0.259E-03 0.658747 0.195E-02 0.017723 0.373E-04 140.9673 + 107 -263.534008 0.254E-03 0.658959 0.192E-02 0.017729 0.366E-04 142.4227 + 110 -263.533965 0.249E-03 0.658678 0.188E-02 0.017722 0.360E-04 143.4773 + 113 -263.533968 0.246E-03 0.658685 0.185E-02 0.017723 0.353E-04 145.1284 + 115 -263.533907 0.247E-03 0.658184 0.186E-02 0.017715 0.353E-04 146.5703 + 118 -263.533905 0.246E-03 0.658164 0.185E-02 0.017715 0.351E-04 147.8511 + 120 -263.533923 0.243E-03 0.658271 0.185E-02 0.017719 0.344E-04 148.9288 + 123 -263.533939 0.242E-03 0.658357 0.184E-02 0.017721 0.341E-04 150.3657 + 125 -263.533933 0.239E-03 0.658300 0.183E-02 0.017721 0.337E-04 152.2101 + 127 -263.533943 0.238E-03 0.658388 0.182E-02 0.017722 0.333E-04 153.4646 + 131 -263.533943 0.234E-03 0.658250 0.179E-02 0.017724 0.329E-04 154.6711 + 134 -263.533971 0.230E-03 0.658544 0.176E-02 0.017727 0.322E-04 155.9356 + 137 -263.533968 0.227E-03 0.658550 0.174E-02 0.017726 0.317E-04 157.3431 + 140 -263.534017 0.228E-03 0.658889 0.175E-02 0.017733 0.318E-04 158.6060 + 143 -263.534015 0.224E-03 0.658923 0.172E-02 0.017732 0.313E-04 160.2589 + 146 -263.534086 0.222E-03 0.659500 0.169E-02 0.017741 0.313E-04 161.6019 + 149 -263.534091 0.218E-03 0.659535 0.166E-02 0.017742 0.307E-04 163.6509 + 153 -263.534101 0.217E-03 0.659586 0.166E-02 0.017744 0.306E-04 165.7487 + 156 -263.534109 0.214E-03 0.659634 0.164E-02 0.017745 0.299E-04 167.3970 + 159 -263.534130 0.211E-03 0.659818 0.162E-02 0.017747 0.295E-04 168.7209 + 163 -263.534155 0.208E-03 0.659945 0.160E-02 0.017752 0.289E-04 170.3618 + 167 -263.534153 0.205E-03 0.659895 0.158E-02 0.017752 0.284E-04 171.3700 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.774898706184269E-002 + ------- + +.. >>>>> [ RES MEM : 4.709507 GB ] [ VIRT MEM : 14.459217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 675.716428 s ] [ CPU TIME: 43382.108191 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.709507 GB ] [ VIRT MEM : 14.459217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 675.719794 s ] [ CPU TIME: 43382.111442 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8809044851824482 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42959610 +# PT2 -0.10453515 0.00020476 +# rPT2 -0.10271211 0.00020118 +# +# E+PT2 -263.53413125 0.00020476 +# E+rPT2 -263.53230821 0.00020118 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 5.057766212936444E-003 + E = -263.429596098026 + Variance = 0.659740196110090 +/- 1.576742411977760E-003 + PT norm = 0.133225324401342 +/- 1.066574456862463E-004 + PT2 = -0.104535148108710 +/- 2.047555420040501E-004 + rPT2 = -0.102712112158907 +/- 2.011847170638435E-004 + E+PT2 = -263.534131246135 +/- 2.047555420040501E-004 + E+rPT2 = -263.532308210185 +/- 2.011847170638435E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.57113669487 + Vee = 295.640611695652 + Vecp = 0.000000000000000E+000 + T = 263.230635627712 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1171 -263.57041964 + -0.1339 -263.57300838 + -0.1559 -263.57083596 + -0.1833 -263.56980998 + -0.2166 -263.56872111 + -0.2558 -263.56752722 + -0.3003 -263.56576627 + =========== =================== + +* Number of unique alpha determinants 43798 +* Number of unique beta determinants 43800 + +.. >>>>> [ RES MEM : 4.830204 GB ] [ VIRT MEM : 14.564472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 721.374596 s ] [ CPU TIME: 43659.446616 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) 0.6890312470495701 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4295960980 0.005058 0.329E-02 + 1 -263.4462790007 0.004770 0.299E-03 + 2 -263.4465964110 0.004831 0.229E-04 + 3 -263.4466504874 0.004885 0.192E-05 + 4 -263.4466571666 0.004911 0.316E-06 + 5 -263.4466581548 0.004919 0.433E-07 + 6 -263.4466582927 0.004923 0.607E-08 + 7 -263.4466583115 0.004925 0.760E-09 + 8 -263.4466583139 0.004925 0.863E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.122707 GB ] [ VIRT MEM : 14.951836 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1104.935329 s ] [ CPU TIME: 44378.556502 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.819939 GB ] [ VIRT MEM : 14.559734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1104.970376 s ] [ CPU TIME: 44383.042238 s ] <<<<< .. + +* Energy of state 1 -263.4466583138993 +* S^2 of state 1 0.4924877899366334E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.813873 GB ] [ VIRT MEM : 14.559734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1114.496128 s ] [ CPU TIME: 44573.570925 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.824039 GB ] [ VIRT MEM : 14.557510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1114.710821 s ] [ CPU TIME: 44598.237150 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.4466583138993 + +.. >>>>> [ RES MEM : 4.865158 GB ] [ VIRT MEM : 14.597557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1114.835079 s ] [ CPU TIME: 44614.142079 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.866447 GB ] [ VIRT MEM : 14.597557 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1114.840437 s ] [ CPU TIME: 44614.826663 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 362988 +* Number of fragmented tasks 6734 +* Number of threads for PT2 128 +* Memory (Gb) 6.298236413300037 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.539023 0.382E-02 0.600903 0.258E-01 0.015123 0.566E-03 69.1045 + 4 -263.539146 0.255E-02 0.603761 0.174E-01 0.015109 0.381E-03 79.1790 + 5 -263.538280 0.214E-02 0.595340 0.159E-01 0.015028 0.301E-03 87.6573 + 6 -263.537942 0.175E-02 0.592564 0.130E-01 0.014988 0.249E-03 97.3306 + 7 -263.538997 0.184E-02 0.600001 0.134E-01 0.015142 0.264E-03 104.1868 + 8 -263.538167 0.180E-02 0.594182 0.128E-01 0.015024 0.264E-03 112.2761 + 9 -263.537980 0.159E-02 0.592373 0.113E-01 0.015007 0.235E-03 122.9112 + 11 -263.537907 0.128E-02 0.591026 0.889E-02 0.015017 0.195E-03 124.6061 + 12 -263.537743 0.120E-02 0.589977 0.822E-02 0.014990 0.182E-03 129.4254 + 13 -263.537789 0.109E-02 0.591189 0.757E-02 0.014983 0.169E-03 131.2242 + 14 -263.537506 0.105E-02 0.589388 0.736E-02 0.014938 0.158E-03 136.1699 + 15 -263.537406 0.967E-03 0.588996 0.683E-02 0.014915 0.145E-03 138.8888 + 17 -263.537481 0.889E-03 0.589508 0.640E-02 0.014927 0.130E-03 141.8019 + 18 -263.537321 0.861E-03 0.588190 0.619E-02 0.014905 0.127E-03 144.9233 + 19 -263.537392 0.819E-03 0.588859 0.599E-02 0.014913 0.121E-03 149.1185 + 20 -263.537410 0.786E-03 0.588935 0.579E-02 0.014917 0.115E-03 153.9893 + 21 -263.537184 0.807E-03 0.587164 0.598E-02 0.014886 0.117E-03 155.2457 + 22 -263.537132 0.773E-03 0.586955 0.573E-02 0.014875 0.113E-03 157.6798 + 23 -263.537116 0.738E-03 0.587113 0.547E-02 0.014867 0.108E-03 159.0298 + 24 -263.537320 0.758E-03 0.588442 0.557E-02 0.014900 0.111E-03 161.3806 + 25 -263.537215 0.734E-03 0.587707 0.539E-02 0.014885 0.107E-03 163.0605 + 26 -263.537203 0.705E-03 0.587785 0.519E-02 0.014880 0.103E-03 164.8758 + 27 -263.537143 0.680E-03 0.587656 0.500E-02 0.014865 0.999E-04 169.2306 + 28 -263.537161 0.651E-03 0.587693 0.487E-02 0.014870 0.929E-04 173.4082 + 29 -263.537234 0.627E-03 0.588238 0.469E-02 0.014879 0.892E-04 176.8124 + 30 -263.537344 0.606E-03 0.588876 0.448E-02 0.014898 0.871E-04 180.7309 + 31 -263.537436 0.589E-03 0.589979 0.441E-02 0.014905 0.835E-04 182.0618 + 32 -263.537682 0.612E-03 0.592031 0.456E-02 0.014936 0.878E-04 186.4741 + 33 -263.537628 0.596E-03 0.591584 0.444E-02 0.014928 0.853E-04 187.9534 + 34 -263.537572 0.581E-03 0.591143 0.433E-02 0.014922 0.831E-04 191.0469 + 35 -263.537746 0.564E-03 0.592296 0.423E-02 0.014951 0.799E-04 192.8778 + 36 -263.537749 0.548E-03 0.592170 0.411E-02 0.014955 0.778E-04 194.3647 + 37 -263.537760 0.533E-03 0.592506 0.400E-02 0.014951 0.761E-04 195.5900 + 38 -263.537995 0.570E-03 0.594313 0.430E-02 0.014982 0.807E-04 197.1418 + 39 -263.537990 0.555E-03 0.594185 0.419E-02 0.014982 0.786E-04 199.0890 + 40 -263.538015 0.538E-03 0.594260 0.405E-02 0.014988 0.764E-04 200.5094 + 41 -263.537996 0.525E-03 0.594116 0.396E-02 0.014984 0.745E-04 205.0616 + 42 -263.538150 0.535E-03 0.595320 0.405E-02 0.015005 0.757E-04 207.1194 + 43 -263.538067 0.529E-03 0.594497 0.403E-02 0.014998 0.748E-04 208.1510 + 44 -263.538292 0.565E-03 0.596290 0.433E-02 0.015027 0.785E-04 209.6400 + 45 -263.538293 0.552E-03 0.596403 0.424E-02 0.015025 0.768E-04 212.7094 + 47 -263.538394 0.536E-03 0.597008 0.411E-02 0.015041 0.748E-04 214.2577 + 48 -263.538498 0.535E-03 0.597752 0.409E-02 0.015056 0.747E-04 215.5947 + 49 -263.538488 0.538E-03 0.597711 0.415E-02 0.015055 0.739E-04 217.1384 + 50 -263.538459 0.528E-03 0.597640 0.407E-02 0.015047 0.728E-04 219.2361 + 52 -263.538460 0.509E-03 0.597587 0.392E-02 0.015047 0.703E-04 222.8856 + 54 -263.538548 0.495E-03 0.598229 0.382E-02 0.015060 0.685E-04 225.5299 + 55 -263.538539 0.486E-03 0.597999 0.375E-02 0.015062 0.673E-04 227.5011 + 56 -263.538461 0.484E-03 0.597336 0.374E-02 0.015052 0.668E-04 229.9254 + 61 -263.538565 0.446E-03 0.598230 0.344E-02 0.015064 0.615E-04 231.7334 + 62 -263.538534 0.440E-03 0.597991 0.340E-02 0.015060 0.607E-04 233.6257 + 63 -263.538483 0.436E-03 0.597675 0.336E-02 0.015051 0.603E-04 235.5120 + 65 -263.538410 0.426E-03 0.597077 0.328E-02 0.015042 0.589E-04 236.7955 + 67 -263.538442 0.403E-03 0.597463 0.311E-02 0.015043 0.558E-04 238.3994 + 69 -263.538508 0.394E-03 0.598115 0.305E-02 0.015049 0.544E-04 240.3461 + 70 -263.538484 0.389E-03 0.598058 0.301E-02 0.015044 0.539E-04 241.4768 + 71 -263.538502 0.384E-03 0.598195 0.297E-02 0.015047 0.532E-04 243.1412 + 73 -263.538381 0.373E-03 0.597316 0.288E-02 0.015030 0.517E-04 244.7814 + 74 -263.538364 0.369E-03 0.597215 0.285E-02 0.015027 0.511E-04 248.7882 + 77 -263.538252 0.367E-03 0.596268 0.283E-02 0.015013 0.509E-04 249.8957 + 78 -263.538226 0.364E-03 0.595967 0.281E-02 0.015011 0.503E-04 251.9565 + 80 -263.538240 0.354E-03 0.596050 0.274E-02 0.015013 0.490E-04 254.2204 + 82 -263.538196 0.347E-03 0.595721 0.268E-02 0.015007 0.480E-04 256.6934 + 84 -263.538322 0.341E-03 0.596763 0.262E-02 0.015022 0.477E-04 258.2993 + 85 -263.538292 0.339E-03 0.596494 0.260E-02 0.015019 0.472E-04 259.4561 + 86 -263.538265 0.336E-03 0.596269 0.258E-02 0.015016 0.468E-04 261.1128 + 87 -263.538280 0.332E-03 0.596453 0.256E-02 0.015017 0.463E-04 265.4048 + 91 -263.538219 0.328E-03 0.595794 0.253E-02 0.015012 0.456E-04 267.0062 + 93 -263.538343 0.333E-03 0.596704 0.256E-02 0.015029 0.462E-04 269.8323 + 96 -263.538375 0.336E-03 0.596987 0.259E-02 0.015033 0.463E-04 271.6593 + 97 -263.538381 0.332E-03 0.597053 0.257E-02 0.015033 0.458E-04 272.9739 + 100 -263.538460 0.338E-03 0.597537 0.259E-02 0.015046 0.469E-04 275.9126 + 103 -263.538505 0.329E-03 0.597814 0.252E-02 0.015053 0.458E-04 277.1453 + 104 -263.538478 0.327E-03 0.597637 0.250E-02 0.015049 0.456E-04 279.4628 + 105 -263.538524 0.327E-03 0.598015 0.251E-02 0.015055 0.455E-04 281.2270 + 109 -263.538656 0.324E-03 0.599059 0.249E-02 0.015072 0.449E-04 283.2562 + 111 -263.538639 0.319E-03 0.598917 0.245E-02 0.015070 0.443E-04 285.8371 + 113 -263.538641 0.315E-03 0.598898 0.242E-02 0.015071 0.438E-04 287.0741 + 114 -263.538694 0.317E-03 0.599364 0.244E-02 0.015078 0.438E-04 288.2167 + 115 -263.538690 0.314E-03 0.599347 0.242E-02 0.015077 0.435E-04 289.9925 + 118 -263.538697 0.307E-03 0.599285 0.236E-02 0.015080 0.426E-04 291.1056 + 120 -263.538728 0.305E-03 0.599613 0.235E-02 0.015082 0.420E-04 293.3366 + 122 -263.538737 0.300E-03 0.599721 0.231E-02 0.015082 0.414E-04 294.7717 + 123 -263.538685 0.302E-03 0.599308 0.233E-02 0.015075 0.416E-04 298.8043 + 126 -263.538596 0.299E-03 0.598648 0.231E-02 0.015063 0.413E-04 302.3491 + 129 -263.538606 0.296E-03 0.598664 0.227E-02 0.015065 0.410E-04 304.0745 + 132 -263.538655 0.291E-03 0.599067 0.223E-02 0.015071 0.403E-04 305.9856 + 134 -263.538639 0.287E-03 0.598902 0.220E-02 0.015070 0.398E-04 307.5833 + 135 -263.538661 0.286E-03 0.599050 0.219E-02 0.015073 0.397E-04 308.7761 + 137 -263.538623 0.282E-03 0.598780 0.218E-02 0.015067 0.387E-04 310.4475 + 138 -263.538591 0.282E-03 0.598564 0.217E-02 0.015062 0.388E-04 311.9925 + 141 -263.538575 0.278E-03 0.598512 0.214E-02 0.015059 0.383E-04 314.1846 + 143 -263.538525 0.276E-03 0.598106 0.213E-02 0.015053 0.380E-04 315.7742 + 144 -263.538503 0.275E-03 0.597975 0.212E-02 0.015049 0.379E-04 317.7852 + 146 -263.538519 0.272E-03 0.598081 0.210E-02 0.015052 0.375E-04 318.7856 + 148 -263.538558 0.270E-03 0.598440 0.209E-02 0.015056 0.371E-04 323.1967 + 152 -263.538537 0.267E-03 0.598325 0.206E-02 0.015053 0.367E-04 324.5165 + 153 -263.538527 0.269E-03 0.598297 0.207E-02 0.015050 0.370E-04 325.7184 + 154 -263.538529 0.267E-03 0.598290 0.206E-02 0.015051 0.368E-04 327.0517 + 155 -263.538500 0.267E-03 0.598087 0.205E-02 0.015047 0.368E-04 330.0712 + 157 -263.538467 0.264E-03 0.597827 0.204E-02 0.015043 0.364E-04 331.0726 + 160 -263.538491 0.259E-03 0.598057 0.200E-02 0.015045 0.357E-04 333.7204 + 162 -263.538537 0.258E-03 0.598415 0.199E-02 0.015051 0.356E-04 334.8393 + 163 -263.538515 0.258E-03 0.598216 0.199E-02 0.015049 0.355E-04 335.8669 + 165 -263.538533 0.255E-03 0.598331 0.197E-02 0.015052 0.351E-04 337.3042 + 168 -263.538574 0.255E-03 0.598541 0.197E-02 0.015059 0.352E-04 339.2089 + 170 -263.538591 0.253E-03 0.598727 0.195E-02 0.015060 0.348E-04 341.1888 + 171 -263.538572 0.252E-03 0.598625 0.194E-02 0.015057 0.347E-04 344.1768 + 174 -263.538578 0.248E-03 0.598573 0.191E-02 0.015060 0.343E-04 345.3944 + 175 -263.538579 0.247E-03 0.598578 0.190E-02 0.015060 0.341E-04 346.7499 + 177 -263.538607 0.246E-03 0.598837 0.190E-02 0.015063 0.339E-04 348.4844 + 181 -263.538571 0.246E-03 0.598573 0.189E-02 0.015058 0.340E-04 350.6302 + 182 -263.538548 0.246E-03 0.598385 0.189E-02 0.015055 0.340E-04 352.3892 + 185 -263.538533 0.242E-03 0.598227 0.186E-02 0.015053 0.335E-04 353.6701 + 186 -263.538525 0.241E-03 0.598161 0.185E-02 0.015052 0.333E-04 355.4865 + 190 -263.538487 0.238E-03 0.597877 0.183E-02 0.015047 0.330E-04 356.5258 + 191 -263.538464 0.238E-03 0.597697 0.183E-02 0.015044 0.329E-04 358.1658 + 192 -263.538504 0.235E-03 0.597973 0.181E-02 0.015050 0.325E-04 359.3776 + 194 -263.538511 0.233E-03 0.598048 0.179E-02 0.015051 0.322E-04 360.8080 + 196 -263.538498 0.231E-03 0.597987 0.177E-02 0.015049 0.319E-04 362.1049 + 198 -263.538523 0.229E-03 0.598157 0.176E-02 0.015053 0.318E-04 364.9937 + 204 -263.538641 0.229E-03 0.598942 0.176E-02 0.015071 0.319E-04 366.9501 + 207 -263.538626 0.227E-03 0.598880 0.174E-02 0.015068 0.315E-04 368.4236 + 210 -263.538570 0.227E-03 0.598434 0.174E-02 0.015061 0.314E-04 369.4729 + 213 -263.538566 0.224E-03 0.598424 0.172E-02 0.015060 0.310E-04 371.3704 + 214 -263.538553 0.224E-03 0.598325 0.172E-02 0.015058 0.309E-04 372.8700 + 216 -263.538549 0.221E-03 0.598271 0.170E-02 0.015058 0.307E-04 373.8773 + 218 -263.538572 0.221E-03 0.598453 0.170E-02 0.015061 0.306E-04 375.2396 + 220 -263.538561 0.220E-03 0.598401 0.168E-02 0.015059 0.305E-04 377.0623 + 221 -263.538588 0.220E-03 0.598576 0.168E-02 0.015063 0.306E-04 378.2999 + 226 -263.538549 0.218E-03 0.598321 0.167E-02 0.015057 0.303E-04 380.3973 + 228 -263.538535 0.217E-03 0.598192 0.166E-02 0.015056 0.302E-04 381.5320 + 229 -263.538549 0.216E-03 0.598252 0.165E-02 0.015059 0.300E-04 383.6019 + 231 -263.538507 0.216E-03 0.597932 0.166E-02 0.015053 0.300E-04 384.9683 + 234 -263.538555 0.216E-03 0.598297 0.165E-02 0.015060 0.300E-04 386.1485 + 236 -263.538557 0.215E-03 0.598329 0.164E-02 0.015060 0.298E-04 387.6791 + 241 -263.538553 0.207E-03 0.598302 0.158E-02 0.015059 0.289E-04 389.4545 + 244 -263.538540 0.205E-03 0.598196 0.157E-02 0.015057 0.286E-04 391.7811 + 248 -263.538559 0.203E-03 0.598318 0.155E-02 0.015060 0.283E-04 393.9105 + 251 -263.538561 0.201E-03 0.598295 0.154E-02 0.015061 0.280E-04 394.9442 + 253 -263.538559 0.200E-03 0.598341 0.153E-02 0.015060 0.278E-04 396.2629 + 255 -263.538560 0.200E-03 0.598338 0.152E-02 0.015060 0.279E-04 397.7620 + 258 -263.538552 0.197E-03 0.598314 0.151E-02 0.015058 0.274E-04 399.1841 + 259 -263.538539 0.197E-03 0.598208 0.151E-02 0.015056 0.273E-04 401.2172 + 264 -263.538529 0.196E-03 0.598170 0.150E-02 0.015055 0.272E-04 403.1834 + 266 -263.538505 0.196E-03 0.597973 0.150E-02 0.015052 0.271E-04 404.2771 + 267 -263.538492 0.195E-03 0.597875 0.150E-02 0.015050 0.271E-04 406.5672 + 271 -263.538510 0.195E-03 0.598000 0.149E-02 0.015053 0.272E-04 407.7156 + 272 -263.538491 0.195E-03 0.597839 0.150E-02 0.015050 0.272E-04 409.3718 + 275 -263.538508 0.195E-03 0.597960 0.149E-02 0.015053 0.271E-04 411.4851 + 280 -263.538518 0.192E-03 0.598020 0.147E-02 0.015055 0.268E-04 413.1502 + 284 -263.538549 0.190E-03 0.598242 0.146E-02 0.015059 0.265E-04 414.2505 + 287 -263.538551 0.187E-03 0.598242 0.143E-02 0.015060 0.261E-04 416.1259 + 289 -263.538541 0.186E-03 0.598158 0.142E-02 0.015059 0.260E-04 418.7028 + 293 -263.538571 0.187E-03 0.598311 0.143E-02 0.015064 0.261E-04 419.8867 + 297 -263.538548 0.185E-03 0.598128 0.142E-02 0.015061 0.258E-04 421.5134 + 299 -263.538543 0.184E-03 0.598074 0.141E-02 0.015061 0.257E-04 423.4171 + 303 -263.538556 0.182E-03 0.598158 0.139E-02 0.015063 0.254E-04 425.3261 + 307 -263.538529 0.179E-03 0.598010 0.138E-02 0.015058 0.250E-04 426.9948 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.505962078631941E-002 + ------- + +.. >>>>> [ RES MEM : 5.051025 GB ] [ VIRT MEM : 14.758015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1543.792886 s ] [ CPU TIME: 99249.565180 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.051025 GB ] [ VIRT MEM : 14.758015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1543.799718 s ] [ CPU TIME: 99249.571886 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8956351902116099 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.44665831 +# PT2 -0.09187879 0.00017834 +# rPT2 -0.09051565 0.00017570 +# +# E+PT2 -263.53853710 0.00017834 +# E+rPT2 -263.53717397 0.00017570 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.924877899366334E-003 + E = -263.446658313899 + Variance = 0.598061336958670 +/- 1.368272613390548E-003 + PT norm = 0.122717646597054 +/- 1.012051551416412E-004 + PT2 = -9.187878534382206E-002 +/- 1.783424323955169E-004 + rPT2 = -9.051565392055280E-002 +/- 1.756965095876470E-004 + E+PT2 = -263.538537099243 +/- 1.783424323955169E-004 + E+rPT2 = -263.537173967820 +/- 1.756965095876470E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.57802525336 + Vee = 295.605289446312 + Vecp = 0.000000000000000E+000 + T = 263.255784219665 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1027 -263.57328504 + -0.1171 -263.57181711 + -0.1339 -263.57282951 + -0.1559 -263.57140016 + -0.1833 -263.57045725 + -0.2166 -263.56942716 + -0.2558 -263.56829385 + =========== =================== + +* Number of unique alpha determinants 75711 +* Number of unique beta determinants 75698 + +.. >>>>> [ RES MEM : 5.304916 GB ] [ VIRT MEM : 15.002872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1656.682443 s ] [ CPU TIME: 99614.165291 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) 1.315514355897903 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4466583139 0.004925 0.281E-02 + 1 -263.4616049379 0.004671 0.256E-03 + 2 -263.4618957968 0.004706 0.181E-04 + 3 -263.4619420795 0.004765 0.270E-05 + 4 -263.4619514595 0.004794 0.483E-06 + 5 -263.4619531394 0.004801 0.760E-07 + 6 -263.4619533964 0.004805 0.123E-07 + 7 -263.4619534361 0.004806 0.179E-08 + 8 -263.4619534420 0.004807 0.258E-09 + 9 -263.4619534428 0.004807 0.391E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.936249 GB ] [ VIRT MEM : 15.782677 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2795.350217 s ] [ CPU TIME: 101506.394526 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.301449 GB ] [ VIRT MEM : 14.999950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2795.409624 s ] [ CPU TIME: 101513.999421 s ] <<<<< .. + +* Energy of state 1 -263.4619534428323 +* S^2 of state 1 0.4806814659365162E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.284538 GB ] [ VIRT MEM : 14.992130 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2802.741809 s ] [ CPU TIME: 101691.157626 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.256859 GB ] [ VIRT MEM : 14.951691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2803.153454 s ] [ CPU TIME: 101739.448662 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.4619534428323 + +.. >>>>> [ RES MEM : 5.330975 GB ] [ VIRT MEM : 15.026890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2803.358575 s ] [ CPU TIME: 101765.703938 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.330975 GB ] [ VIRT MEM : 15.026890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2803.367085 s ] [ CPU TIME: 101766.793544 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 723963 +* Number of fragmented tasks 7381 +* Number of threads for PT2 128 +* Memory (Gb) 12.58615487515926 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.542876 0.592E-03 0.544608 0.369E-02 0.012773 0.202E-03 133.2640 + 4 -263.543956 0.127E-02 0.551568 0.849E-02 0.012961 0.241E-03 155.0161 + 5 -263.543264 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0.012848 0.237E-04 772.4114 + 311 -263.542966 0.168E-03 0.542833 0.128E-02 0.012851 0.238E-04 773.6694 + 312 -263.542961 0.167E-03 0.542789 0.127E-02 0.012850 0.237E-04 775.8925 + 316 -263.542968 0.166E-03 0.542823 0.127E-02 0.012851 0.236E-04 777.9509 + 318 -263.542966 0.165E-03 0.542758 0.126E-02 0.012852 0.234E-04 779.2712 + 320 -263.542972 0.164E-03 0.542802 0.125E-02 0.012853 0.233E-04 781.7381 + 322 -263.542983 0.164E-03 0.542876 0.125E-02 0.012854 0.232E-04 783.0293 + 325 -263.542976 0.163E-03 0.542897 0.124E-02 0.012852 0.231E-04 784.9902 + 328 -263.542952 0.161E-03 0.542694 0.123E-02 0.012849 0.229E-04 787.1990 + 329 -263.542955 0.161E-03 0.542719 0.123E-02 0.012850 0.228E-04 789.8375 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.284927615873511E-002 + ------- + +.. >>>>> [ RES MEM : 4.959660 GB ] [ VIRT MEM : 14.692932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3598.786523 s ] [ CPU TIME: 202356.226990 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.959660 GB ] [ VIRT MEM : 14.692932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3598.799134 s ] [ CPU TIME: 202356.239478 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9082996182649172 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.46195344 +# PT2 -0.08099457 0.00016061 +# rPT2 -0.07996705 0.00015857 +# +# E+PT2 -263.54294801 0.00016061 +# E+rPT2 -263.54192049 0.00015857 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 4.806814659365162E-003 + E = -263.461953442832 + Variance = 0.542643210553473 +/- 1.226173139569665E-003 + PT norm = 0.113354647715632 +/- 1.003549419797805E-004 + PT2 = -8.099456539184668E-002 +/- 1.606063892081973E-004 + rPT2 = -7.996704672488023E-002 +/- 1.585688937028246E-004 + E+PT2 = -263.542948008224 +/- 1.606063892081973E-004 + E+rPT2 = -263.541920489557 +/- 1.585688937028246E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.58731082514 + Vee = 295.574290142436 + Vecp = 0.000000000000000E+000 + T = 263.280773966393 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0905 -263.57790300 + -0.1027 -263.57556342 + -0.1171 -263.57372725 + -0.1339 -263.57375604 + -0.1559 -263.57241540 + -0.1833 -263.57139608 + -0.2166 -263.57033006 + =========== =================== + +* Number of unique alpha determinants 129145 +* Number of unique beta determinants 129201 + +.. >>>>> [ RES MEM : 4.938583 GB ] [ VIRT MEM : 14.697529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3902.405853 s ] [ CPU TIME: 203058.490981 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) 2.514248587191105 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4619534428 0.004807 0.245E-02 + 1 -263.4755962592 0.004555 0.159E-03 + 2 -263.4758364942 0.004570 0.116E-04 + 3 -263.4758715125 0.004613 0.195E-05 + 4 -263.4758780873 0.004626 0.374E-06 + 5 -263.4758794051 0.004626 0.691E-07 + 6 -263.4758796494 0.004627 0.114E-07 + 7 -263.4758796898 0.004628 0.191E-08 + 8 -263.4758796963 0.004628 0.304E-09 + 9 -263.4758796973 0.004629 0.466E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.130493 GB ] [ VIRT MEM : 16.176926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6981.837290 s ] [ CPU TIME: 207304.529772 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.860928 GB ] [ VIRT MEM : 14.612949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6981.944493 s ] [ CPU TIME: 207318.249295 s ] <<<<< .. + +* Energy of state 1 -263.4758796972552 +* S^2 of state 1 0.4628500258431026E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.843060 GB ] [ VIRT MEM : 14.609879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6992.738427 s ] [ CPU TIME: 207530.322348 s ] <<<<< .. + +* Number of generators 1310716 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.765110 GB ] [ VIRT MEM : 14.516647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6993.454321 s ] [ CPU TIME: 207601.152138 s ] <<<<< .. + +* Number of selectors 1310716 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.4758796972552 + +.. >>>>> [ RES MEM : 4.917992 GB ] [ VIRT MEM : 14.669300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6993.891164 s ] [ CPU TIME: 207652.262359 s ] <<<<< .. + +* Number of generators 1310716 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.917992 GB ] [ VIRT MEM : 14.669300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6993.906178 s ] [ CPU TIME: 207652.277249 s ] <<<<< .. + +* Number of selectors 1310716 +* pt2_n_tasks_max 132 +* Number of tasks 1427773 +* Number of fragmented tasks 8112 +* Number of threads for PT2 128 +* Memory (Gb) 25.16199166074395 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.545423 0.360E-02 0.473793 0.343E-01 0.010789 0.366E-03 359.2974 + 4 -263.544976 0.244E-02 0.470361 0.233E-01 0.010727 0.247E-03 426.4833 + 5 -263.545013 0.184E-02 0.470346 0.175E-01 0.010739 0.188E-03 468.9694 + 6 -263.545011 0.148E-02 0.470629 0.140E-01 0.010734 0.154E-03 526.3495 + 7 -263.544300 0.145E-02 0.464581 0.134E-01 0.010646 0.156E-03 559.2469 + 8 -263.544670 0.131E-02 0.468404 0.122E-01 0.010675 0.139E-03 608.4897 + 9 -263.545207 0.127E-02 0.473225 0.117E-01 0.010734 0.137E-03 647.4014 + 10 -263.545629 0.121E-02 0.477128 0.111E-01 0.010777 0.130E-03 656.3676 + 11 -263.545412 0.112E-02 0.475678 0.101E-01 0.010742 0.123E-03 666.1635 + 12 -263.545289 0.104E-02 0.474504 0.949E-02 0.010731 0.112E-03 685.9033 + 13 -263.545360 0.976E-03 0.476566 0.911E-02 0.010714 0.107E-03 696.2338 + 14 -263.544933 0.100E-02 0.473017 0.914E-02 0.010663 0.113E-03 722.5581 + 15 -263.544876 0.928E-03 0.472652 0.846E-02 0.010654 0.104E-03 734.5863 + 16 -263.545270 0.950E-03 0.476714 0.889E-02 0.010692 0.104E-03 737.2867 + 17 -263.545361 0.896E-03 0.477281 0.837E-02 0.010707 0.988E-04 749.0311 + 18 -263.545224 0.864E-03 0.476447 0.806E-02 0.010688 0.952E-04 760.8424 + 19 -263.545480 0.857E-03 0.477941 0.777E-02 0.010731 0.100E-03 778.2198 + 20 -263.545518 0.807E-03 0.478291 0.732E-02 0.010736 0.944E-04 803.7848 + 21 -263.545644 0.779E-03 0.479180 0.703E-02 0.010756 0.925E-04 811.9585 + 22 -263.545889 0.790E-03 0.480965 0.697E-02 0.010793 0.965E-04 817.4643 + 23 -263.546103 0.785E-03 0.482901 0.694E-02 0.010820 0.961E-04 826.8502 + 24 -263.545979 0.759E-03 0.482172 0.667E-02 0.010798 0.943E-04 838.4189 + 25 -263.545728 0.771E-03 0.479857 0.681E-02 0.010772 0.942E-04 846.2128 + 26 -263.545630 0.746E-03 0.479335 0.657E-02 0.010753 0.921E-04 852.5526 + 27 -263.545548 0.716E-03 0.478640 0.634E-02 0.010742 0.877E-04 876.1666 + 28 -263.545592 0.691E-03 0.478560 0.611E-02 0.010756 0.858E-04 890.8804 + 29 -263.545606 0.661E-03 0.478350 0.586E-02 0.010765 0.827E-04 905.1498 + 30 -263.545726 0.645E-03 0.479170 0.569E-02 0.010783 0.815E-04 922.6978 + 31 -263.545854 0.651E-03 0.480286 0.570E-02 0.010798 0.816E-04 929.7023 + 32 -263.545958 0.638E-03 0.481318 0.561E-02 0.010806 0.794E-04 944.5206 + 33 -263.545941 0.619E-03 0.481138 0.544E-02 0.010804 0.770E-04 953.4805 + 34 -263.545869 0.610E-03 0.480515 0.539E-02 0.010796 0.754E-04 964.9061 + 35 -263.546019 0.611E-03 0.482009 0.544E-02 0.010812 0.749E-04 972.9108 + 36 -263.545980 0.595E-03 0.481683 0.530E-02 0.010809 0.728E-04 981.4115 + 37 -263.546042 0.589E-03 0.482169 0.526E-02 0.010818 0.716E-04 987.4380 + 38 -263.545990 0.575E-03 0.481679 0.514E-02 0.010812 0.699E-04 992.0352 + 39 -263.546014 0.561E-03 0.481760 0.501E-02 0.010819 0.684E-04 997.4254 + 40 -263.546013 0.548E-03 0.481901 0.490E-02 0.010817 0.664E-04 1005.4639 + 41 -263.545932 0.540E-03 0.481290 0.482E-02 0.010805 0.658E-04 1015.2237 + 42 -263.545785 0.548E-03 0.480222 0.482E-02 0.010783 0.677E-04 1023.0221 + 43 -263.545891 0.537E-03 0.481159 0.471E-02 0.010795 0.665E-04 1033.0143 + 44 -263.545874 0.524E-03 0.481195 0.460E-02 0.010789 0.652E-04 1038.0413 + 45 -263.545960 0.520E-03 0.482077 0.458E-02 0.010797 0.642E-04 1041.6593 + 46 -263.546141 0.541E-03 0.483823 0.473E-02 0.010815 0.665E-04 1043.7276 + 47 -263.546159 0.529E-03 0.484088 0.463E-02 0.010815 0.651E-04 1053.6784 + 48 -263.546165 0.518E-03 0.484270 0.454E-02 0.010813 0.637E-04 1057.7442 + 49 -263.546048 0.516E-03 0.483191 0.454E-02 0.010801 0.630E-04 1064.1458 + 50 -263.546160 0.518E-03 0.483939 0.451E-02 0.010818 0.641E-04 1072.2199 + 51 -263.546172 0.500E-03 0.484201 0.430E-02 0.010815 0.628E-04 1078.0511 + 52 -263.546025 0.512E-03 0.482989 0.439E-02 0.010796 0.645E-04 1084.2102 + 53 -263.546205 0.532E-03 0.484162 0.444E-02 0.010825 0.692E-04 1089.2701 + 54 -263.546204 0.522E-03 0.484197 0.435E-02 0.010824 0.679E-04 1095.6890 + 55 -263.546174 0.513E-03 0.483941 0.428E-02 0.010821 0.667E-04 1104.5610 + 58 -263.546241 0.491E-03 0.484420 0.407E-02 0.010831 0.648E-04 1111.1892 + 60 -263.546198 0.477E-03 0.483889 0.396E-02 0.010829 0.629E-04 1115.3240 + 61 -263.546241 0.472E-03 0.484212 0.391E-02 0.010835 0.626E-04 1119.9978 + 62 -263.546244 0.464E-03 0.484231 0.385E-02 0.010835 0.616E-04 1123.5734 + 63 -263.546299 0.460E-03 0.484597 0.380E-02 0.010843 0.611E-04 1132.2529 + 65 -263.546402 0.447E-03 0.485361 0.369E-02 0.010858 0.595E-04 1135.8404 + 67 -263.546427 0.436E-03 0.485799 0.362E-02 0.010856 0.577E-04 1139.3450 + 68 -263.546393 0.430E-03 0.485526 0.357E-02 0.010852 0.570E-04 1144.4161 + 69 -263.546429 0.426E-03 0.485769 0.353E-02 0.010858 0.565E-04 1150.5013 + 70 -263.546425 0.420E-03 0.485541 0.349E-02 0.010861 0.558E-04 1151.6564 + 71 -263.546535 0.423E-03 0.486366 0.347E-02 0.010877 0.571E-04 1159.2361 + 73 -263.546593 0.420E-03 0.486900 0.345E-02 0.010884 0.567E-04 1161.9918 + 74 -263.546679 0.423E-03 0.487473 0.345E-02 0.010898 0.575E-04 1169.9993 + 75 -263.546709 0.418E-03 0.487667 0.341E-02 0.010903 0.570E-04 1174.6419 + 76 -263.546671 0.413E-03 0.487487 0.338E-02 0.010896 0.561E-04 1176.1763 + 77 -263.546695 0.408E-03 0.487636 0.334E-02 0.010899 0.554E-04 1182.7769 + 78 -263.546696 0.403E-03 0.487601 0.330E-02 0.010900 0.547E-04 1188.6201 + 79 -263.546732 0.400E-03 0.487812 0.326E-02 0.010906 0.544E-04 1189.8442 + 80 -263.546733 0.395E-03 0.487919 0.323E-02 0.010904 0.538E-04 1197.0670 + 81 -263.546741 0.390E-03 0.487917 0.319E-02 0.010906 0.531E-04 1201.2476 + 82 -263.546739 0.385E-03 0.487935 0.315E-02 0.010906 0.525E-04 1205.1600 + 84 -263.546739 0.389E-03 0.488029 0.315E-02 0.010904 0.533E-04 1211.5053 + 85 -263.546735 0.384E-03 0.487928 0.311E-02 0.010905 0.527E-04 1216.1208 + 86 -263.546715 0.380E-03 0.487667 0.308E-02 0.010904 0.521E-04 1221.6882 + 87 -263.546670 0.379E-03 0.487253 0.308E-02 0.010899 0.517E-04 1227.6230 + 89 -263.546665 0.369E-03 0.487096 0.300E-02 0.010901 0.504E-04 1234.5811 + 91 -263.546730 0.366E-03 0.487535 0.297E-02 0.010911 0.500E-04 1241.6335 + 92 -263.546719 0.362E-03 0.487473 0.294E-02 0.010909 0.495E-04 1245.6767 + 93 -263.546716 0.358E-03 0.487410 0.290E-02 0.010909 0.489E-04 1250.4562 + 94 -263.546647 0.361E-03 0.486885 0.292E-02 0.010899 0.493E-04 1252.4691 + 95 -263.546664 0.357E-03 0.487127 0.290E-02 0.010899 0.487E-04 1254.7115 + 96 -263.546685 0.354E-03 0.487291 0.288E-02 0.010902 0.483E-04 1259.0263 + 97 -263.546781 0.363E-03 0.487942 0.292E-02 0.010916 0.499E-04 1265.3025 + 98 -263.546844 0.365E-03 0.488476 0.294E-02 0.010924 0.499E-04 1268.3236 + 100 -263.546893 0.365E-03 0.488797 0.293E-02 0.010931 0.497E-04 1271.4612 + 101 -263.546935 0.363E-03 0.489021 0.291E-02 0.010939 0.498E-04 1274.6637 + 103 -263.546864 0.360E-03 0.488463 0.289E-02 0.010930 0.493E-04 1280.5798 + 104 -263.546886 0.357E-03 0.488548 0.286E-02 0.010934 0.488E-04 1288.1848 + 105 -263.546894 0.353E-03 0.488543 0.283E-02 0.010936 0.484E-04 1294.6296 + 107 -263.546846 0.349E-03 0.488245 0.279E-02 0.010928 0.479E-04 1297.3006 + 109 -263.546792 0.345E-03 0.487843 0.276E-02 0.010920 0.473E-04 1301.1189 + 110 -263.546795 0.341E-03 0.487834 0.273E-02 0.010921 0.469E-04 1305.4171 + 111 -263.546786 0.339E-03 0.487837 0.271E-02 0.010919 0.465E-04 1310.0141 + 112 -263.546755 0.337E-03 0.487687 0.269E-02 0.010913 0.464E-04 1312.6587 + 113 -263.546738 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-263.546826 0.177E-03 0.489094 0.142E-02 0.010907 0.238E-04 1978.0682 + 387 -263.546820 0.177E-03 0.489030 0.142E-02 0.010907 0.238E-04 1981.6398 + 388 -263.546818 0.177E-03 0.489015 0.142E-02 0.010907 0.237E-04 1983.3754 + 389 -263.546813 0.176E-03 0.488993 0.141E-02 0.010906 0.237E-04 1984.8891 + 390 -263.546810 0.176E-03 0.488954 0.141E-02 0.010906 0.236E-04 1986.1143 + 392 -263.546785 0.176E-03 0.488778 0.141E-02 0.010902 0.237E-04 1987.3154 + 393 -263.546775 0.176E-03 0.488679 0.141E-02 0.010901 0.237E-04 1991.9855 + 395 -263.546750 0.177E-03 0.488452 0.142E-02 0.010898 0.237E-04 1994.5394 + 398 -263.546748 0.176E-03 0.488406 0.141E-02 0.010898 0.236E-04 1996.9969 + 399 -263.546735 0.176E-03 0.488297 0.142E-02 0.010897 0.236E-04 1998.5615 + 401 -263.546761 0.171E-03 0.488471 0.138E-02 0.010900 0.229E-04 2001.0222 + 402 -263.546756 0.171E-03 0.488440 0.138E-02 0.010900 0.229E-04 2002.0267 + 403 -263.546745 0.171E-03 0.488347 0.138E-02 0.010898 0.229E-04 2004.6061 + 404 -263.546749 0.171E-03 0.488358 0.138E-02 0.010899 0.228E-04 2005.6748 + 405 -263.546756 0.170E-03 0.488414 0.137E-02 0.010900 0.228E-04 2008.1204 + 406 -263.546767 0.170E-03 0.488504 0.137E-02 0.010901 0.228E-04 2010.1381 + 407 -263.546772 0.170E-03 0.488534 0.137E-02 0.010902 0.227E-04 2011.6825 + 409 -263.546784 0.169E-03 0.488627 0.136E-02 0.010904 0.226E-04 2012.8650 + 410 -263.546786 0.169E-03 0.488630 0.136E-02 0.010904 0.226E-04 2015.9762 + 411 -263.546780 0.169E-03 0.488586 0.136E-02 0.010903 0.226E-04 2017.3478 + 413 -263.546772 0.168E-03 0.488560 0.135E-02 0.010902 0.225E-04 2018.8969 + 415 -263.546770 0.167E-03 0.488529 0.135E-02 0.010902 0.224E-04 2020.8561 + 417 -263.546784 0.167E-03 0.488657 0.135E-02 0.010903 0.223E-04 2022.1635 + 418 -263.546786 0.167E-03 0.488670 0.134E-02 0.010903 0.223E-04 2023.9254 + 420 -263.546798 0.166E-03 0.488770 0.134E-02 0.010905 0.222E-04 2026.0156 + 421 -263.546810 0.166E-03 0.488850 0.134E-02 0.010907 0.223E-04 2029.5245 + 423 -263.546813 0.166E-03 0.488848 0.134E-02 0.010908 0.223E-04 2032.9829 + 427 -263.546824 0.165E-03 0.488966 0.133E-02 0.010909 0.221E-04 2035.6902 + 428 -263.546822 0.165E-03 0.488938 0.133E-02 0.010908 0.221E-04 2036.9502 + 429 -263.546839 0.165E-03 0.489072 0.133E-02 0.010911 0.221E-04 2038.3823 + 430 -263.546836 0.165E-03 0.489046 0.133E-02 0.010910 0.221E-04 2040.9113 + 432 -263.546808 0.163E-03 0.488801 0.131E-02 0.010907 0.219E-04 2044.5855 + 433 -263.546796 0.163E-03 0.488695 0.132E-02 0.010906 0.219E-04 2045.8117 + 437 -263.546812 0.162E-03 0.488857 0.131E-02 0.010908 0.217E-04 2048.6012 + 439 -263.546814 0.162E-03 0.488868 0.131E-02 0.010908 0.217E-04 2050.8508 + 440 -263.546800 0.162E-03 0.488761 0.131E-02 0.010906 0.217E-04 2056.0254 + 442 -263.546792 0.162E-03 0.488675 0.130E-02 0.010905 0.216E-04 2057.5030 + 446 -263.546788 0.161E-03 0.488605 0.130E-02 0.010905 0.215E-04 2059.9557 + 449 -263.546799 0.161E-03 0.488696 0.130E-02 0.010907 0.216E-04 2063.4322 + 452 -263.546792 0.161E-03 0.488611 0.130E-02 0.010907 0.215E-04 2066.8384 + 453 -263.546803 0.161E-03 0.488713 0.130E-02 0.010908 0.215E-04 2068.3048 + 454 -263.546804 0.160E-03 0.488727 0.129E-02 0.010908 0.215E-04 2069.8566 + 455 -263.546816 0.161E-03 0.488798 0.129E-02 0.010910 0.215E-04 2072.1414 + 457 -263.546808 0.160E-03 0.488760 0.129E-02 0.010908 0.214E-04 2074.0417 + 459 -263.546799 0.159E-03 0.488705 0.128E-02 0.010907 0.214E-04 2079.5086 + 462 -263.546804 0.159E-03 0.488804 0.128E-02 0.010907 0.213E-04 2083.0023 + 469 -263.546811 0.156E-03 0.488837 0.126E-02 0.010908 0.209E-04 2084.4814 + 471 -263.546825 0.156E-03 0.488934 0.126E-02 0.010910 0.209E-04 2085.7174 + 473 -263.546821 0.155E-03 0.488910 0.125E-02 0.010909 0.208E-04 2088.2187 + 474 -263.546829 0.155E-03 0.488993 0.125E-02 0.010910 0.208E-04 2089.8495 + 476 -263.546825 0.155E-03 0.488961 0.125E-02 0.010909 0.207E-04 2091.9468 + 479 -263.546818 0.154E-03 0.488884 0.124E-02 0.010909 0.206E-04 2094.7140 + 481 -263.546821 0.154E-03 0.488906 0.124E-02 0.010910 0.206E-04 2098.0746 + 482 -263.546831 0.154E-03 0.488955 0.124E-02 0.010911 0.206E-04 2099.2470 + 483 -263.546829 0.153E-03 0.488938 0.124E-02 0.010911 0.206E-04 2100.7467 + 484 -263.546819 0.154E-03 0.488854 0.124E-02 0.010910 0.206E-04 2101.7471 + 485 -263.546832 0.154E-03 0.488953 0.124E-02 0.010912 0.207E-04 2102.9874 + 487 -263.546824 0.153E-03 0.488875 0.123E-02 0.010911 0.206E-04 2107.1528 + 489 -263.546828 0.153E-03 0.488912 0.123E-02 0.010912 0.205E-04 2108.9241 + 490 -263.546815 0.153E-03 0.488808 0.123E-02 0.010910 0.206E-04 2111.6002 + 492 -263.546823 0.153E-03 0.488864 0.123E-02 0.010911 0.205E-04 2114.2827 + 493 -263.546821 0.152E-03 0.488847 0.123E-02 0.010911 0.205E-04 2115.5105 + 495 -263.546830 0.153E-03 0.488915 0.123E-02 0.010912 0.205E-04 2117.9532 + 497 -263.546813 0.149E-03 0.488821 0.120E-02 0.010909 0.199E-04 2121.4217 + 502 -263.546800 0.148E-03 0.488712 0.119E-02 0.010907 0.197E-04 2122.5467 + 504 -263.546799 0.147E-03 0.488688 0.119E-02 0.010907 0.197E-04 2124.9959 + 506 -263.546818 0.147E-03 0.488812 0.119E-02 0.010910 0.197E-04 2126.2314 + 507 -263.546813 0.147E-03 0.488785 0.119E-02 0.010909 0.197E-04 2128.3947 + 511 -263.546825 0.148E-03 0.488873 0.119E-02 0.010911 0.198E-04 2130.4860 + 512 -263.546832 0.147E-03 0.488934 0.119E-02 0.010912 0.197E-04 2131.6839 + 513 -263.546838 0.147E-03 0.488974 0.119E-02 0.010913 0.197E-04 2134.1040 + 516 -263.546860 0.147E-03 0.489117 0.119E-02 0.010916 0.198E-04 2135.1477 + 518 -263.546857 0.147E-03 0.489107 0.118E-02 0.010916 0.197E-04 2136.6706 + 520 -263.546855 0.146E-03 0.489111 0.118E-02 0.010915 0.196E-04 2138.5510 + 521 -263.546855 0.146E-03 0.489107 0.118E-02 0.010915 0.196E-04 2140.2942 + 525 -263.546856 0.145E-03 0.489144 0.117E-02 0.010915 0.195E-04 2141.6648 + 526 -263.546862 0.145E-03 0.489194 0.117E-02 0.010916 0.195E-04 2143.6789 + 528 -263.546854 0.145E-03 0.489122 0.117E-02 0.010915 0.194E-04 2145.7555 + 531 -263.546865 0.144E-03 0.489206 0.116E-02 0.010916 0.194E-04 2149.3980 + 534 -263.546855 0.144E-03 0.489101 0.116E-02 0.010915 0.193E-04 2152.6362 + 536 -263.546870 0.144E-03 0.489247 0.116E-02 0.010917 0.193E-04 2154.1275 + 539 -263.546859 0.144E-03 0.489174 0.116E-02 0.010915 0.192E-04 2159.4389 + 541 -263.546852 0.143E-03 0.489143 0.116E-02 0.010914 0.192E-04 2160.6790 + 544 -263.546832 0.143E-03 0.488950 0.116E-02 0.010912 0.192E-04 2163.9852 + 545 -263.546827 0.143E-03 0.488921 0.116E-02 0.010911 0.192E-04 2166.2028 + 547 -263.546827 0.143E-03 0.488940 0.115E-02 0.010911 0.191E-04 2167.3994 + 548 -263.546828 0.143E-03 0.488936 0.115E-02 0.010911 0.191E-04 2169.7330 + 551 -263.546815 0.142E-03 0.488833 0.115E-02 0.010909 0.191E-04 2171.2109 + 552 -263.546808 0.142E-03 0.488765 0.115E-02 0.010908 0.190E-04 2173.5116 + 555 -263.546798 0.142E-03 0.488679 0.115E-02 0.010907 0.190E-04 2174.5374 + 556 -263.546796 0.142E-03 0.488658 0.114E-02 0.010907 0.190E-04 2176.4332 + 557 -263.546803 0.142E-03 0.488701 0.114E-02 0.010908 0.190E-04 2180.0927 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.090761162653681E-002 + ------- + +.. >>>>> [ RES MEM : 5.028587 GB ] [ VIRT MEM : 14.814438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9181.315481 s ] [ CPU TIME: 485259.971128 s ] <<<<< .. + +* Number of generators 1310716 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.028183 GB ] [ VIRT MEM : 14.814930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9181.346392 s ] [ CPU TIME: 485260.001916 s ] <<<<< .. + +* Number of selectors 1310716 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9199309997156903 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.47587970 +# PT2 -0.07091842 0.00014143 +# rPT2 -0.07015321 0.00013990 +# +# E+PT2 -263.54679811 0.00014143 +# E+rPT2 -263.54603291 0.00013990 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.628500258431026E-003 + E = -263.475879697255 + Variance = 0.488662971012874 +/- 1.141522167115215E-003 + PT norm = 0.104439511807250 +/- 9.080196626865866E-005 + PT2 = -7.091841627642444E-002 +/- 1.414257188224964E-004 + rPT2 = -7.015321228249302E-002 +/- 1.398997467186387E-004 + E+PT2 = -263.546798113532 +/- 1.414257188224964E-004 + E+rPT2 = -263.546032909538 +/- 1.398997467186387E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.59696757767 + Vee = 295.545229849223 + Vecp = 0.000000000000000E+000 + T = 263.305564757708 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0800 -263.57543013 + -0.0905 -263.57662126 + -0.1027 -263.57575157 + -0.1171 -263.57446801 + -0.1339 -263.57426948 + -0.1559 -263.57310848 + -0.1833 -263.57212174 + =========== =================== + +* Number of unique alpha determinants 218898 +* Number of unique beta determinants 218889 + +.. >>>>> [ RES MEM : 5.000004 GB ] [ VIRT MEM : 14.794903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10064.660593 s ] [ CPU TIME: 486650.601000 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) 4.820999722927809 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4758796973 0.004629 0.216E-02 + 1 -263.4884176594 0.004250 0.207E-03 + 2 -263.4886663161 0.004261 0.150E-04 + 3 -263.4887056798 0.004295 0.281E-05 + 4 -263.4887157124 0.004307 0.612E-06 + 5 -263.4887181025 0.004306 0.125E-06 + 6 -263.4887185724 0.004306 0.270E-07 + 7 -263.4887186717 0.004307 0.517E-08 + 8 -263.4887186904 0.004308 0.965E-09 + 9 -263.4887186938 0.004308 0.168E-09 + 10 -263.4887186944 0.004308 0.300E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.912426 GB ] [ VIRT MEM : 18.154076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19763.236727 s ] [ CPU TIME: 498546.621443 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.256210 GB ] [ VIRT MEM : 15.027599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19763.466976 s ] [ CPU TIME: 498565.952424 s ] <<<<< .. + +* Energy of state 1 -263.4887186944144 +* S^2 of state 1 0.4308040259232641E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.247421 GB ] [ VIRT MEM : 15.033947 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19783.140114 s ] [ CPU TIME: 498826.958069 s ] <<<<< .. + +* Number of generators 2621436 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.827312 GB ] [ VIRT MEM : 14.620010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19784.557059 s ] [ CPU TIME: 498919.688998 s ] <<<<< .. + +* Number of selectors 2621436 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.4887186944144 + +.. >>>>> [ RES MEM : 5.139843 GB ] [ VIRT MEM : 14.933495 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19785.746793 s ] [ CPU TIME: 499035.137902 s ] <<<<< .. + +* Number of generators 2621436 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.139843 GB ] [ VIRT MEM : 14.933495 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19785.784327 s ] [ CPU TIME: 499035.175311 s ] <<<<< .. + +* Number of selectors 2621436 +* pt2_n_tasks_max 263 +* Number of tasks 2831738 +* Number of fragmented tasks 8899 +* Number of threads for PT2 128 +* Memory (Gb) 50.31359919056296 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.551705 0.701E-03 0.452161 0.124E-01 0.009295 0.136E-03 1855.0103 + 4 -263.553426 0.195E-02 0.464981 0.164E-01 0.009533 0.273E-03 2222.7453 + 5 -263.553796 0.153E-02 0.467577 0.127E-01 0.009587 0.214E-03 2513.2905 + 6 -263.552235 0.206E-02 0.452996 0.185E-01 0.009428 0.240E-03 2833.9998 + 7 -263.551537 0.187E-02 0.446227 0.171E-01 0.009356 0.213E-03 3014.7860 + 8 -263.551144 0.166E-02 0.444641 0.148E-01 0.009270 0.205E-03 3291.7091 + 9 -263.551353 0.148E-02 0.445878 0.130E-01 0.009308 0.186E-03 3523.3760 + 10 -263.552138 0.156E-02 0.451263 0.129E-01 0.009426 0.209E-03 3556.7109 + 11 -263.552260 0.141E-02 0.451442 0.116E-01 0.009456 0.190E-03 3609.7641 + 12 -263.552137 0.129E-02 0.449525 0.108E-01 0.009456 0.173E-03 3724.7942 + 13 -263.552511 0.124E-02 0.453109 0.105E-01 0.009494 0.164E-03 3776.0157 + 14 -263.552328 0.116E-02 0.451166 0.989E-02 0.009480 0.152E-03 3908.4247 + 15 -263.551954 0.114E-02 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12981.6481 + 848 -263.550898 0.127E-03 0.439911 0.103E-02 0.009291 0.168E-04 12985.6032 + 849 -263.550895 0.127E-03 0.439884 0.103E-02 0.009290 0.168E-04 12991.6412 + 851 -263.550890 0.126E-03 0.439859 0.103E-02 0.009289 0.168E-04 12994.8219 + 852 -263.550883 0.126E-03 0.439815 0.103E-02 0.009288 0.168E-04 12998.0909 + 854 -263.550882 0.126E-03 0.439801 0.103E-02 0.009288 0.168E-04 13006.3489 + 856 -263.550848 0.125E-03 0.439525 0.102E-02 0.009284 0.165E-04 13009.6223 + 857 -263.550843 0.124E-03 0.439489 0.102E-02 0.009283 0.165E-04 13012.3585 + 858 -263.550860 0.126E-03 0.439612 0.102E-02 0.009286 0.167E-04 13015.3813 + 859 -263.550861 0.125E-03 0.439613 0.102E-02 0.009286 0.166E-04 13021.7533 + 861 -263.550863 0.125E-03 0.439617 0.102E-02 0.009286 0.166E-04 13022.9241 + 862 -263.550857 0.125E-03 0.439579 0.102E-02 0.009285 0.166E-04 13030.7694 + 864 -263.550859 0.125E-03 0.439600 0.102E-02 0.009286 0.166E-04 13037.1257 + 866 -263.550853 0.125E-03 0.439549 0.101E-02 0.009285 0.166E-04 13043.6078 + 867 -263.550852 0.125E-03 0.439537 0.101E-02 0.009285 0.165E-04 13044.9597 + 868 -263.550853 0.124E-03 0.439537 0.101E-02 0.009285 0.165E-04 13048.7196 + 869 -263.550860 0.125E-03 0.439603 0.101E-02 0.009286 0.165E-04 13051.4566 + 870 -263.550857 0.124E-03 0.439580 0.101E-02 0.009285 0.165E-04 13056.2856 + 872 -263.550855 0.124E-03 0.439561 0.101E-02 0.009285 0.165E-04 13066.7504 + 874 -263.550864 0.124E-03 0.439624 0.101E-02 0.009286 0.165E-04 13069.4494 + 876 -263.550853 0.124E-03 0.439540 0.101E-02 0.009285 0.165E-04 13072.5460 + 877 -263.550845 0.124E-03 0.439475 0.101E-02 0.009284 0.165E-04 13074.8996 + 878 -263.550837 0.125E-03 0.439410 0.101E-02 0.009283 0.165E-04 13081.6392 + 879 -263.550847 0.125E-03 0.439500 0.102E-02 0.009284 0.165E-04 13086.7136 + 880 -263.550847 0.125E-03 0.439504 0.102E-02 0.009284 0.165E-04 13087.7477 + 881 -263.550847 0.125E-03 0.439510 0.101E-02 0.009284 0.165E-04 13089.7454 + 882 -263.550845 0.124E-03 0.439501 0.101E-02 0.009284 0.165E-04 13099.1884 + 883 -263.550845 0.124E-03 0.439490 0.101E-02 0.009284 0.165E-04 13100.4961 + 885 -263.550853 0.124E-03 0.439565 0.101E-02 0.009284 0.165E-04 13106.5177 + 886 -263.550852 0.124E-03 0.439557 0.101E-02 0.009284 0.164E-04 13111.2215 + 887 -263.550859 0.124E-03 0.439617 0.101E-02 0.009285 0.164E-04 13115.0911 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.285366187818982E-003 + ------- + +.. >>>>> [ RES MEM : 5.384933 GB ] [ VIRT MEM : 15.250809 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32913.148449 s ] [ CPU TIME: 2172855.595356 s ] <<<<< .. + +* Number of generators 2621436 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.424004 GB ] [ VIRT MEM : 15.290855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32913.209978 s ] [ CPU TIME: 2172855.655814 s ] <<<<< .. + +* Number of selectors 2621436 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9300680395957834 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.48871869 +# PT2 -0.06214079 0.00012410 +# rPT2 -0.06156910 0.00012296 +# +# E+PT2 -263.55085949 0.00012410 +# E+rPT2 -263.55028780 0.00012296 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 4.308040259232641E-003 + E = -263.488718694414 + Variance = 0.439616515427529 +/- 1.010943928222016E-003 + PT norm = 9.636060495772628E-002 +/- 8.531553522732557E-005 + PT2 = -6.214079305731803E-002 +/- 1.240985652962940E-004 + rPT2 = -6.156910140491840E-002 +/- 1.229568657722918E-004 + E+PT2 = -263.550859487472 +/- 1.240985652962940E-004 + E+rPT2 = -263.550287795819 +/- 1.229568657722918E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.60826236848 + Vee = 295.519515440728 + Vecp = 0.000000000000000E+000 + T = 263.329734959857 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0702 -263.58080575 + -0.0800 -263.57811233 + -0.0905 -263.57778543 + -0.1027 -263.57683032 + -0.1171 -263.57560556 + -0.1339 -263.57516383 + -0.1559 -263.57403390 + =========== =================== + +* Number of unique alpha determinants 370889 +* Number of unique beta determinants 370952 + +.. >>>>> [ RES MEM : 6.568119 GB ] [ VIRT MEM : 16.456284 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35677.821337 s ] [ CPU TIME: 2176373.732521 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) 9.290996138006449 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4887186944 0.004308 0.191E-02 + 1 -263.5002540015 0.003863 0.192E-03 + 2 -263.5004908512 0.003874 0.143E-04 + 3 -263.5005278717 0.003899 0.242E-05 + 4 -263.5005371250 0.003904 0.618E-06 + 5 -263.5005396464 0.003901 0.145E-06 + 6 -263.5005402049 0.003899 0.336E-07 + 7 -263.5005403379 0.003900 0.684E-08 + 8 -263.5005403646 0.003900 0.136E-08 + 9 -263.5005403694 0.003900 0.258E-09 + 10 -263.5005403704 0.003901 0.550E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.514591 GB ] [ VIRT MEM : 22.264534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65989.202150 s ] [ CPU TIME: 2210035.285604 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.045914 GB ] [ VIRT MEM : 15.856316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65989.661045 s ] [ CPU TIME: 2210050.900184 s ] <<<<< .. + +* Energy of state 1 -263.5005403703536 +* S^2 of state 1 0.3900548909378988E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 6.031048 GB ] [ VIRT MEM : 15.856316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66023.965860 s ] [ CPU TIME: 2210326.391795 s ] <<<<< .. + +* Number of generators 5242866 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.215801 GB ] [ VIRT MEM : 16.132023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66026.594407 s ] [ CPU TIME: 2210447.677643 s ] <<<<< .. + +* Number of selectors 5242866 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.5005403703536 + +.. >>>>> [ RES MEM : 6.918983 GB ] [ VIRT MEM : 16.836136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66029.116604 s ] [ CPU TIME: 2210670.448632 s ] <<<<< .. + +* Number of generators 5242866 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 6.918983 GB ] [ VIRT MEM : 16.836136 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66029.177441 s ] [ CPU TIME: 2210670.509343 s ] <<<<< .. + +* Number of selectors 5242866 +* pt2_n_tasks_max 525 +* Number of tasks 5604441 +* Number of fragmented tasks 9601 +* Number of threads for PT2 128 +* Memory (Gb) 58.56299997054040 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.554140 0.568E-03 0.392873 0.149E-02 0.007738 0.117E-03 5046.2916 + 4 -263.554481 0.525E-03 0.391210 0.199E-02 0.007858 0.152E-03 6047.2863 + 5 -263.554897 0.597E-03 0.396647 0.613E-02 0.007874 0.117E-03 6882.9965 + 6 -263.554704 0.522E-03 0.395202 0.515E-02 0.007844 0.100E-03 7776.6289 + 7 -263.553552 0.128E-02 0.385923 0.106E-01 0.007692 0.179E-03 8286.3736 + 8 -263.553528 0.110E-02 0.385444 0.902E-02 0.007692 0.155E-03 9057.0764 + 9 -263.552691 0.130E-02 0.377914 0.111E-01 0.007596 0.170E-03 9666.6609 + 10 -263.552675 0.116E-02 0.377966 0.994E-02 0.007595 0.150E-03 9751.0378 + 11 -263.552794 0.106E-02 0.379790 0.927E-02 0.007600 0.136E-03 9873.1852 + 12 -263.552831 0.957E-03 0.379995 0.837E-02 0.007604 0.123E-03 10264.5568 + 13 -263.553079 0.917E-03 0.382535 0.808E-02 0.007625 0.116E-03 10392.3646 + 14 -263.553373 0.896E-03 0.384759 0.777E-02 0.007666 0.115E-03 10691.9185 + 15 -263.553122 0.871E-03 0.382613 0.755E-02 0.007634 0.112E-03 10901.3685 + 16 -263.552839 0.867E-03 0.379819 0.762E-02 0.007605 0.109E-03 10962.2082 + 17 -263.552870 0.821E-03 0.379810 0.720E-02 0.007614 0.104E-03 11052.9152 + 18 -263.552699 0.793E-03 0.378289 0.697E-02 0.007594 0.991E-04 11231.5653 + 19 -263.552708 0.753E-03 0.378435 0.667E-02 0.007595 0.932E-04 11624.6029 + 20 -263.552696 0.715E-03 0.378324 0.635E-02 0.007593 0.883E-04 11948.3432 + 21 -263.552849 0.699E-03 0.379344 0.616E-02 0.007616 0.870E-04 12013.6394 + 22 -263.553103 0.717E-03 0.381197 0.620E-02 0.007652 0.905E-04 12142.6206 + 23 -263.553081 0.685E-03 0.380937 0.593E-02 0.007650 0.864E-04 12236.3668 + 24 -263.553259 0.680E-03 0.381915 0.576E-02 0.007680 0.880E-04 12438.8438 + 25 -263.553178 0.657E-03 0.381139 0.558E-02 0.007672 0.847E-04 12545.8607 + 26 -263.553161 0.634E-03 0.380998 0.538E-02 0.007669 0.814E-04 12633.1664 + 27 -263.553098 0.613E-03 0.380517 0.520E-02 0.007662 0.786E-04 12976.0632 + 28 -263.553111 0.590E-03 0.380228 0.502E-02 0.007670 0.762E-04 13240.7246 + 29 -263.553365 0.621E-03 0.382003 0.516E-02 0.007707 0.816E-04 13425.6273 + 30 -263.553675 0.674E-03 0.384311 0.550E-02 0.007752 0.893E-04 13717.6454 + 31 -263.553684 0.651E-03 0.384592 0.533E-02 0.007749 0.861E-04 13819.4307 + 32 -263.553622 0.633E-03 0.383778 0.522E-02 0.007747 0.833E-04 13970.3856 + 33 -263.553881 0.667E-03 0.385939 0.551E-02 0.007781 0.874E-04 14091.4832 + 34 -263.553974 0.657E-03 0.386499 0.539E-02 0.007795 0.866E-04 14321.2755 + 35 -263.553987 0.638E-03 0.386271 0.524E-02 0.007803 0.845E-04 14422.5754 + 36 -263.553874 0.623E-03 0.385341 0.509E-02 0.007789 0.827E-04 14541.4918 + 37 -263.553899 0.606E-03 0.385685 0.496E-02 0.007789 0.804E-04 14627.8491 + 38 -263.553828 0.591E-03 0.385353 0.483E-02 0.007777 0.785E-04 14705.0940 + 39 -263.553829 0.575E-03 0.385271 0.470E-02 0.007778 0.765E-04 14767.9708 + 40 -263.553743 0.567E-03 0.384852 0.460E-02 0.007762 0.762E-04 14837.7132 + 41 -263.553757 0.553E-03 0.384699 0.449E-02 0.007768 0.746E-04 14951.0706 + 42 -263.553697 0.541E-03 0.384431 0.436E-02 0.007756 0.736E-04 15057.2140 + 43 -263.553569 0.544E-03 0.383353 0.439E-02 0.007740 0.737E-04 15171.7848 + 44 -263.553527 0.533E-03 0.382802 0.433E-02 0.007739 0.720E-04 15211.0944 + 45 -263.553413 0.530E-03 0.381984 0.426E-02 0.007722 0.723E-04 15276.4309 + 46 -263.553450 0.521E-03 0.382278 0.421E-02 0.007727 0.706E-04 15312.3515 + 47 -263.553402 0.512E-03 0.382002 0.413E-02 0.007718 0.696E-04 15416.8882 + 48 -263.553466 0.506E-03 0.382369 0.406E-02 0.007728 0.689E-04 15468.6918 + 49 -263.553565 0.505E-03 0.383146 0.406E-02 0.007743 0.689E-04 15518.8907 + 50 -263.553633 0.499E-03 0.383436 0.398E-02 0.007756 0.687E-04 15603.8050 + 51 -263.553718 0.497E-03 0.384156 0.397E-02 0.007767 0.683E-04 15673.7274 + 52 -263.553858 0.506E-03 0.385558 0.414E-02 0.007780 0.679E-04 15725.9041 + 53 -263.553751 0.508E-03 0.384669 0.416E-02 0.007767 0.679E-04 15757.8528 + 54 -263.553933 0.531E-03 0.386199 0.436E-02 0.007789 0.703E-04 15837.5064 + 55 -263.554007 0.526E-03 0.386697 0.428E-02 0.007800 0.703E-04 15905.2741 + 56 -263.554136 0.532E-03 0.388047 0.442E-02 0.007812 0.700E-04 15930.3468 + 57 -263.554228 0.531E-03 0.388851 0.442E-02 0.007823 0.696E-04 15933.7813 + 58 -263.554293 0.526E-03 0.389342 0.437E-02 0.007831 0.689E-04 16011.8031 + 59 -263.554349 0.520E-03 0.389998 0.434E-02 0.007836 0.679E-04 16034.6227 + 60 -263.554203 0.532E-03 0.388698 0.446E-02 0.007819 0.689E-04 16070.7347 + 61 -263.554237 0.522E-03 0.389061 0.439E-02 0.007822 0.678E-04 16119.1546 + 62 -263.554319 0.520E-03 0.389809 0.438E-02 0.007832 0.673E-04 16167.8831 + 63 -263.554302 0.512E-03 0.389562 0.432E-02 0.007831 0.662E-04 16262.0095 + 64 -263.554238 0.508E-03 0.388921 0.430E-02 0.007824 0.655E-04 16269.9889 + 65 -263.554198 0.502E-03 0.388685 0.424E-02 0.007817 0.649E-04 16305.8063 + 67 -263.554115 0.490E-03 0.388364 0.412E-02 0.007801 0.635E-04 16357.4992 + 68 -263.554052 0.486E-03 0.387933 0.409E-02 0.007792 0.633E-04 16428.2231 + 69 -263.554059 0.479E-03 0.388074 0.403E-02 0.007792 0.624E-04 16490.4989 + 70 -263.554088 0.473E-03 0.388289 0.398E-02 0.007796 0.617E-04 16504.5590 + 71 -263.554089 0.466E-03 0.388449 0.392E-02 0.007793 0.608E-04 16587.4909 + 72 -263.554133 0.462E-03 0.388753 0.388E-02 0.007800 0.603E-04 16607.0230 + 73 -263.554117 0.456E-03 0.388752 0.383E-02 0.007795 0.595E-04 16632.5800 + 74 -263.554135 0.450E-03 0.388960 0.379E-02 0.007796 0.587E-04 16735.3427 + 75 -263.554190 0.448E-03 0.389274 0.375E-02 0.007805 0.587E-04 16766.9621 + 76 -263.554217 0.442E-03 0.389503 0.371E-02 0.007809 0.580E-04 16812.0246 + 77 -263.554231 0.437E-03 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-263.554083 0.109E-03 0.389092 0.915E-03 0.007777 0.140E-04 35454.6985 + 1289 -263.554089 0.109E-03 0.389122 0.913E-03 0.007778 0.139E-04 35466.9786 + 1291 -263.554083 0.108E-03 0.389081 0.912E-03 0.007777 0.139E-04 35476.3180 + 1293 -263.554085 0.108E-03 0.389094 0.911E-03 0.007777 0.139E-04 35491.9139 + 1295 -263.554079 0.108E-03 0.389043 0.910E-03 0.007776 0.139E-04 35494.7079 + 1296 -263.554078 0.108E-03 0.389036 0.910E-03 0.007776 0.139E-04 35503.6461 + 1297 -263.554077 0.108E-03 0.389033 0.909E-03 0.007776 0.139E-04 35509.7091 + 1298 -263.554080 0.108E-03 0.389055 0.908E-03 0.007776 0.139E-04 35518.3483 + 1300 -263.554086 0.108E-03 0.389116 0.910E-03 0.007777 0.139E-04 35525.5906 + 1301 -263.554083 0.108E-03 0.389088 0.909E-03 0.007777 0.139E-04 35529.5845 + 1302 -263.554078 0.108E-03 0.389044 0.910E-03 0.007776 0.139E-04 35544.4480 + 1304 -263.554079 0.108E-03 0.389051 0.909E-03 0.007776 0.138E-04 35552.4068 + 1306 -263.554082 0.108E-03 0.389071 0.907E-03 0.007776 0.138E-04 35556.7127 + 1307 -263.554086 0.108E-03 0.389107 0.907E-03 0.007777 0.138E-04 35571.7804 + 1311 -263.554079 0.108E-03 0.389059 0.905E-03 0.007776 0.138E-04 35576.6199 + 1312 -263.554080 0.107E-03 0.389073 0.904E-03 0.007776 0.138E-04 35586.6396 + 1313 -263.554077 0.107E-03 0.389043 0.904E-03 0.007776 0.138E-04 35598.1984 + 1316 -263.554084 0.107E-03 0.389090 0.904E-03 0.007777 0.138E-04 35605.3044 + 1317 -263.554083 0.107E-03 0.389096 0.904E-03 0.007776 0.138E-04 35607.4890 + 1318 -263.554086 0.107E-03 0.389128 0.904E-03 0.007777 0.138E-04 35624.4015 + 1320 -263.554092 0.107E-03 0.389182 0.903E-03 0.007777 0.138E-04 35625.5814 + 1321 -263.554091 0.107E-03 0.389176 0.903E-03 0.007777 0.137E-04 35630.5329 + 1322 -263.554095 0.107E-03 0.389200 0.902E-03 0.007778 0.137E-04 35632.4669 + 1323 -263.554093 0.107E-03 0.389179 0.902E-03 0.007778 0.137E-04 35638.4527 + 1324 -263.554099 0.107E-03 0.389227 0.903E-03 0.007778 0.137E-04 35649.8516 + 1325 -263.554098 0.107E-03 0.389217 0.902E-03 0.007778 0.137E-04 35652.8973 + 1326 -263.554097 0.107E-03 0.389204 0.901E-03 0.007778 0.137E-04 35654.7194 + 1327 -263.554099 0.107E-03 0.389221 0.901E-03 0.007778 0.137E-04 35663.8405 + 1329 -263.554093 0.107E-03 0.389169 0.900E-03 0.007778 0.137E-04 35668.2758 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.777714352455712E-003 + ------- + +.. >>>>> [ RES MEM : 7.708992 GB ] [ VIRT MEM : 17.769516 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101719.454153 s ] [ CPU TIME: 6761405.360843 s ] <<<<< .. + +* Number of generators 5242866 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.786957 GB ] [ VIRT MEM : 17.848625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101719.570364 s ] [ CPU TIME: 6761405.476091 s ] <<<<< .. + +* Number of selectors 5242866 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9398748046494743 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.50054037 +# PT2 -0.05355230 0.00010691 +# rPT2 -0.05313900 0.00010609 +# +# E+PT2 -263.55409267 0.00010691 +# E+rPT2 -263.55367937 0.00010609 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.900548909378988E-003 + E = -263.500540370354 + Variance = 0.389169170589943 +/- 9.002192430874102E-004 + PT norm = 8.819135078031015E-002 +/- 7.770739014934715E-005 + PT2 = -5.355230405272891E-002 +/- 1.069145849507091E-004 + rPT2 = -5.313900405819032E-002 +/- 1.060894515011247E-004 + E+PT2 = -263.554092674406 +/- 1.069145849507091E-004 + E+rPT2 = -263.553679374412 +/- 1.060894515011247E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.61807044206 + Vee = 295.494949261357 + Vecp = 0.000000000000000E+000 + T = 263.352287536869 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0616 -263.57505814 + -0.0702 -263.57770194 + -0.0800 -263.57735798 + -0.0905 -263.57738551 + -0.1027 -263.57683331 + -0.1171 -263.57593225 + -0.1339 -263.57551866 + =========== =================== + +* Number of unique alpha determinants 632655 +* Number of unique beta determinants 632583 + +.. >>>>> [ RES MEM : 8.816715 GB ] [ VIRT MEM : 18.948566 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 112898.063070 s ] [ CPU TIME: 6774119.957366 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) 18.00840792059898 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5005403704 0.003901 0.168E-02 + 1 -263.5110709493 0.003423 0.129E-03 + 2 -263.5112747169 0.003420 0.898E-05 + 3 -263.5113043355 0.003442 0.189E-05 + 4 -263.5113124880 0.003442 0.510E-06 + 5 -263.5113145049 0.003438 0.142E-06 + 6 -263.5113150134 0.003436 0.367E-07 + 7 -263.5113151537 0.003437 0.830E-08 + 8 -263.5113151854 0.003437 0.177E-08 + 9 -263.5113151918 0.003437 0.376E-09 + 10 -263.5113151932 0.003437 0.914E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.826389 GB ] [ VIRT MEM : 31.629829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170904.681311 s ] [ CPU TIME: 6838087.614564 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.888958 GB ] [ VIRT MEM : 18.815361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170905.905083 s ] [ CPU TIME: 6838090.689989 s ] <<<<< .. + +* Energy of state 1 -263.5113151932254 +* S^2 of state 1 0.3436944434406617E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 8.874462 GB ] [ VIRT MEM : 18.815361 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170976.371434 s ] [ CPU TIME: 6838593.283184 s ] <<<<< .. + +* Number of generators 10485737 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.607346 GB ] [ VIRT MEM : 18.777569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170981.966079 s ] [ CPU TIME: 6838759.500897 s ] <<<<< .. + +* Number of selectors 10485737 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5113151932254 + +.. >>>>> [ RES MEM : 10.248280 GB ] [ VIRT MEM : 20.422928 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170988.852439 s ] [ CPU TIME: 6839359.934755 s ] <<<<< .. + +* Number of generators 10485737 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 10.326302 GB ] [ VIRT MEM : 20.501057 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 170988.996912 s ] [ CPU TIME: 6839360.079084 s ] <<<<< .. + +* Number of selectors 10485737 +* pt2_n_tasks_max 870 +* Number of tasks 11052505 +* Number of fragmented tasks 10390 +* Number of threads for PT2 128 +* Memory (Gb) 59.15755892541259 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.556848 0.546E-02 0.348357 0.518E-01 0.006315 0.624E-03 951.7695 + 4 -263.558312 0.400E-02 0.357610 0.362E-01 0.006544 0.490E-03 1135.7507 + 5 -263.558386 0.303E-02 0.357042 0.274E-01 0.006571 0.372E-03 1293.1341 + 6 -263.559105 0.255E-02 0.362050 0.227E-01 0.006669 0.316E-03 1459.7393 + 7 -263.558018 0.242E-02 0.352290 0.216E-01 0.006546 0.294E-03 1542.5867 + 8 -263.558785 0.223E-02 0.357272 0.192E-01 0.006661 0.280E-03 1693.9483 + 9 -263.558602 0.196E-02 0.355538 0.170E-01 0.006641 0.246E-03 1820.0549 + 10 -263.558135 0.181E-02 0.351533 0.156E-01 0.006582 0.228E-03 1847.8356 + 11 -263.558026 0.164E-02 0.350864 0.141E-01 0.006565 0.206E-03 1872.2892 + 12 -263.558027 0.149E-02 0.349850 0.128E-01 0.006579 0.189E-03 1931.5906 + 13 -263.557661 0.141E-02 0.346947 0.122E-01 0.006529 0.179E-03 1955.5282 + 14 -263.558493 0.156E-02 0.353639 0.131E-01 0.006638 0.199E-03 2035.5744 + 15 -263.558362 0.145E-02 0.353067 0.122E-01 0.006616 0.186E-03 2111.5435 + 17 -263.558324 0.128E-02 0.352021 0.108E-01 0.006620 0.164E-03 2142.5324 + 18 -263.558478 0.121E-02 0.353830 0.103E-01 0.006631 0.155E-03 2172.4851 + 19 -263.558674 0.116E-02 0.355451 0.988E-02 0.006656 0.149E-03 2247.9208 + 20 -263.558537 0.111E-02 0.354610 0.941E-02 0.006635 0.142E-03 2330.7037 + 21 -263.558786 0.109E-02 0.357066 0.930E-02 0.006660 0.137E-03 2344.7163 + 22 -263.558647 0.105E-02 0.355701 0.897E-02 0.006645 0.132E-03 2369.0313 + 23 -263.558757 0.100E-02 0.356426 0.860E-02 0.006661 0.127E-03 2398.9173 + 24 -263.558596 0.975E-03 0.355044 0.835E-02 0.006641 0.123E-03 2433.4947 + 25 -263.558543 0.936E-03 0.354866 0.800E-02 0.006631 0.119E-03 2452.2905 + 26 -263.558947 0.988E-03 0.357744 0.822E-02 0.006691 0.129E-03 2475.1745 + 27 -263.559073 0.960E-03 0.358547 0.794E-02 0.006712 0.127E-03 2547.8146 + 28 -263.558992 0.929E-03 0.358070 0.767E-02 0.006700 0.123E-03 2603.6599 + 29 -263.558906 0.898E-03 0.357296 0.742E-02 0.006690 0.119E-03 2653.2353 + 30 -263.558672 0.899E-03 0.355217 0.747E-02 0.006662 0.118E-03 2707.9234 + 31 -263.558659 0.870E-03 0.355033 0.723E-02 0.006662 0.114E-03 2724.8495 + 32 -263.558411 0.879E-03 0.352988 0.729E-02 0.006631 0.115E-03 2755.8516 + 33 -263.558415 0.851E-03 0.352832 0.707E-02 0.006634 0.112E-03 2781.3735 + 34 -263.558384 0.826E-03 0.352206 0.688E-02 0.006636 0.108E-03 2840.8480 + 35 -263.558167 0.826E-03 0.350473 0.687E-02 0.006607 0.108E-03 2861.0846 + 36 -263.558244 0.807E-03 0.351000 0.670E-02 0.006618 0.106E-03 2887.6446 + 37 -263.558180 0.784E-03 0.350280 0.651E-02 0.006613 0.103E-03 2903.8594 + 38 -263.557983 0.789E-03 0.348925 0.648E-02 0.006584 0.105E-03 2923.7656 + 39 -263.558103 0.778E-03 0.350056 0.641E-02 0.006598 0.103E-03 2942.0632 + 40 -263.558096 0.758E-03 0.349991 0.625E-02 0.006596 0.100E-03 2975.1656 + 41 -263.558223 0.750E-03 0.351133 0.620E-02 0.006610 0.986E-04 3007.8748 + 42 -263.558163 0.735E-03 0.350617 0.609E-02 0.006602 0.966E-04 3030.8374 + 43 -263.558071 0.724E-03 0.349790 0.600E-02 0.006591 0.949E-04 3061.7072 + 44 -263.557922 0.723E-03 0.348564 0.599E-02 0.006572 0.948E-04 3073.8739 + 45 -263.557852 0.708E-03 0.348298 0.586E-02 0.006557 0.932E-04 3079.6089 + 46 -263.557876 0.693E-03 0.348539 0.573E-02 0.006560 0.913E-04 3093.6290 + 47 -263.557864 0.678E-03 0.348688 0.561E-02 0.006555 0.895E-04 3130.0843 + 49 -263.557891 0.654E-03 0.348721 0.543E-02 0.006561 0.860E-04 3143.6502 + 50 -263.557872 0.641E-03 0.348745 0.532E-02 0.006557 0.844E-04 3168.4638 + 51 -263.557804 0.632E-03 0.347999 0.527E-02 0.006552 0.828E-04 3180.2905 + 52 -263.557772 0.621E-03 0.347841 0.517E-02 0.006547 0.816E-04 3193.7780 + 53 -263.557615 0.629E-03 0.346703 0.520E-02 0.006525 0.830E-04 3218.1633 + 54 -263.557550 0.621E-03 0.346084 0.514E-02 0.006517 0.818E-04 3231.2724 + 55 -263.557529 0.610E-03 0.345865 0.506E-02 0.006514 0.801E-04 3244.3210 + 58 -263.557627 0.590E-03 0.346775 0.492E-02 0.006524 0.770E-04 3269.2529 + 59 -263.557654 0.580E-03 0.347260 0.486E-02 0.006523 0.756E-04 3279.6611 + 60 -263.557718 0.574E-03 0.347865 0.481E-02 0.006529 0.746E-04 3281.3168 + 61 -263.557769 0.567E-03 0.348348 0.476E-02 0.006535 0.736E-04 3295.8840 + 62 -263.557735 0.558E-03 0.347972 0.470E-02 0.006532 0.725E-04 3314.2640 + 63 -263.557668 0.554E-03 0.347332 0.466E-02 0.006524 0.717E-04 3332.2565 + 67 -263.557489 0.539E-03 0.345568 0.457E-02 0.006507 0.694E-04 3345.7621 + 68 -263.557385 0.541E-03 0.344645 0.459E-02 0.006495 0.695E-04 3366.5939 + 69 -263.557460 0.539E-03 0.345512 0.461E-02 0.006500 0.687E-04 3384.2243 + 71 -263.557473 0.527E-03 0.346004 0.453E-02 0.006497 0.670E-04 3400.1856 + 72 -263.557451 0.520E-03 0.345892 0.446E-02 0.006493 0.662E-04 3407.2116 + 73 -263.557545 0.521E-03 0.346482 0.444E-02 0.006508 0.670E-04 3417.3510 + 74 -263.557619 0.519E-03 0.347149 0.443E-02 0.006517 0.667E-04 3435.6765 + 75 -263.557665 0.514E-03 0.347764 0.442E-02 0.006520 0.659E-04 3446.9984 + 76 -263.557690 0.507E-03 0.347804 0.435E-02 0.006525 0.650E-04 3448.2878 + 77 -263.557692 0.500E-03 0.347708 0.430E-02 0.006527 0.642E-04 3476.5333 + 78 -263.557686 0.494E-03 0.347769 0.424E-02 0.006524 0.634E-04 3487.8849 + 79 -263.557668 0.488E-03 0.347533 0.419E-02 0.006523 0.626E-04 3498.3931 + 80 -263.557685 0.482E-03 0.347585 0.414E-02 0.006526 0.619E-04 3521.1596 + 81 -263.557705 0.476E-03 0.347797 0.409E-02 0.006528 0.612E-04 3527.7740 + 82 -263.557699 0.470E-03 0.347800 0.404E-02 0.006527 0.604E-04 3539.2370 + 83 -263.557657 0.466E-03 0.347463 0.401E-02 0.006521 0.599E-04 3549.5528 + 84 -263.557581 0.467E-03 0.346825 0.401E-02 0.006511 0.600E-04 3568.3291 + 85 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0.992E-04 0.345219 0.853E-03 0.006511 0.125E-04 8106.6536 + 1525 -263.557479 0.987E-04 0.345246 0.848E-03 0.006511 0.124E-04 8109.8732 + 1531 -263.557472 0.985E-04 0.345194 0.847E-03 0.006511 0.124E-04 8114.1832 + 1533 -263.557472 0.984E-04 0.345193 0.846E-03 0.006510 0.123E-04 8127.5618 + 1535 -263.557474 0.983E-04 0.345198 0.845E-03 0.006511 0.123E-04 8129.3844 + 1538 -263.557472 0.981E-04 0.345185 0.844E-03 0.006511 0.123E-04 8134.1034 + 1546 -263.557478 0.978E-04 0.345255 0.841E-03 0.006511 0.123E-04 8141.6630 + 1555 -263.557476 0.974E-04 0.345214 0.838E-03 0.006511 0.122E-04 8150.4551 + 1558 -263.557468 0.973E-04 0.345150 0.838E-03 0.006510 0.122E-04 8152.2838 + 1559 -263.557465 0.973E-04 0.345129 0.837E-03 0.006510 0.122E-04 8155.8138 + 1575 -263.557452 0.968E-04 0.345007 0.833E-03 0.006508 0.121E-04 8158.7746 + 1582 -263.557463 0.966E-04 0.345078 0.831E-03 0.006510 0.121E-04 8165.0563 + 1584 -263.557469 0.967E-04 0.345129 0.832E-03 0.006511 0.121E-04 8177.6461 + 1585 -263.557470 0.967E-04 0.345137 0.832E-03 0.006511 0.121E-04 8179.5110 + 1589 -263.557464 0.965E-04 0.345077 0.830E-03 0.006510 0.121E-04 8186.1758 + 1598 -263.557462 0.961E-04 0.345041 0.827E-03 0.006510 0.121E-04 8191.2774 + 1608 -263.557458 0.959E-04 0.345008 0.824E-03 0.006510 0.120E-04 8202.0634 + 1612 -263.557461 0.957E-04 0.345041 0.823E-03 0.006510 0.120E-04 8208.6912 + 1630 -263.557456 0.954E-04 0.345021 0.821E-03 0.006509 0.120E-04 8211.0255 + 1632 -263.557455 0.953E-04 0.345015 0.821E-03 0.006509 0.119E-04 8213.0467 + 1633 -263.557456 0.953E-04 0.345017 0.820E-03 0.006509 0.119E-04 8226.1679 + 1634 -263.557461 0.953E-04 0.345049 0.820E-03 0.006510 0.119E-04 8228.6661 + 1636 -263.557457 0.952E-04 0.345021 0.820E-03 0.006509 0.119E-04 8231.5911 + 1642 -263.557455 0.949E-04 0.345004 0.817E-03 0.006509 0.119E-04 8234.0728 + 1644 -263.557455 0.949E-04 0.345019 0.817E-03 0.006509 0.119E-04 8235.8115 + 1646 -263.557463 0.949E-04 0.345078 0.817E-03 0.006510 0.119E-04 8238.9021 + 1661 -263.557460 0.943E-04 0.345057 0.811E-03 0.006510 0.118E-04 8251.0868 + 1666 -263.557454 0.942E-04 0.344996 0.811E-03 0.006509 0.118E-04 8253.2377 + 1669 -263.557457 0.935E-04 0.345027 0.806E-03 0.006509 0.117E-04 8257.3933 + 1700 -263.557461 0.926E-04 0.345063 0.799E-03 0.006510 0.116E-04 8259.7292 + 1706 -263.557476 0.928E-04 0.345185 0.800E-03 0.006512 0.116E-04 8261.2463 + 1709 -263.557472 0.928E-04 0.345150 0.799E-03 0.006511 0.116E-04 8263.3113 + 1712 -263.557469 0.927E-04 0.345119 0.798E-03 0.006511 0.116E-04 8274.3808 + 1726 -263.557477 0.923E-04 0.345188 0.796E-03 0.006512 0.116E-04 8288.3260 + 1767 -263.557451 0.916E-04 0.344999 0.788E-03 0.006508 0.115E-04 8294.1165 + 1768 -263.557452 0.915E-04 0.345008 0.788E-03 0.006508 0.115E-04 8313.5551 + 1839 -263.557475 0.900E-04 0.345239 0.775E-03 0.006511 0.113E-04 8316.1367 + 1856 -263.557460 0.897E-04 0.345107 0.772E-03 0.006509 0.112E-04 8319.0442 + 1876 -263.557457 0.876E-04 0.345129 0.757E-03 0.006508 0.109E-04 8320.0894 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.508000352349918E-003 + ------- + +.. >>>>> [ RES MEM : 10.399857 GB ] [ VIRT MEM : 20.903782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179351.708535 s ] [ CPU TIME: 7899369.976999 s ] <<<<< .. + +* Number of generators 10485737 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.477997 GB ] [ VIRT MEM : 20.981911 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179351.951862 s ] [ CPU TIME: 7899370.219553 s ] <<<<< .. + +* Number of selectors 10485737 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9483327981875215 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.51131519 +# PT2 -0.04614190 0.00008739 +# rPT2 -0.04584355 0.00008683 +# +# E+PT2 -263.55745709 0.00008739 +# E+rPT2 -263.55715874 0.00008683 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.436944434406617E-003 + E = -263.511315193225 + Variance = 0.345113043886546 +/- 7.549505188380984E-004 + PT norm = 8.067217830423273E-002 +/- 6.765225150895293E-005 + PT2 = -4.614189822953921E-002 +/- 8.739255521097967E-005 + rPT2 = -4.584354840039646E-002 +/- 8.682748192799861E-005 + E+PT2 = -263.557457091455 +/- 8.739255521097967E-005 + E+rPT2 = -263.557158741626 +/- 8.682748192799861E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.62479877783 + Vee = 295.470863070889 + Vecp = 0.000000000000000E+000 + T = 263.372327240231 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0531 -263.57902256 + -0.0616 -263.57704417 + -0.0702 -263.57785458 + -0.0800 -263.57758477 + -0.0905 -263.57754416 + -0.1027 -263.57710334 + -0.1171 -263.57635796 + =========== =================== + +* Number of unique alpha determinants 1086584 +* Number of unique beta determinants 1086385 + +.. >>>>> [ RES MEM : 14.240337 GB ] [ VIRT MEM : 24.549927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179882.694276 s ] [ CPU TIME: 7902907.311102 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 35.07855129614472 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5113151932 0.003437 0.146E-02 + 1 -263.5207686922 0.002947 0.125E-03 + 2 -263.5209659293 0.002953 0.876E-05 + 3 -263.5209939079 0.002976 0.169E-05 + 4 -263.5210016456 0.002977 0.489E-06 + 5 -263.5210037135 0.002974 0.138E-06 + 6 -263.5210042444 0.002973 0.387E-07 + 7 -263.5210044006 0.002973 0.994E-08 + 8 -263.5210044391 0.002974 0.231E-08 + 9 -263.5210044476 0.002974 0.497E-09 + 10 -263.5210044494 0.002974 0.107E-09 + 11 -263.5210044498 0.002974 0.291E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 37.086491 GB ] [ VIRT MEM : 50.213776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183967.371869 s ] [ CPU TIME: 7917902.137683 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.117756 GB ] [ VIRT MEM : 24.430065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183969.775502 s ] [ CPU TIME: 7917904.529259 s ] <<<<< .. + +* Energy of state 1 -263.5210044498413 +* S^2 of state 1 0.2973665144500094E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 14.102203 GB ] [ VIRT MEM : 24.413460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184107.631784 s ] [ CPU TIME: 7918854.581384 s ] <<<<< .. + +* Number of generators 20971458 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.275192 GB ] [ VIRT MEM : 24.656479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184119.677084 s ] [ CPU TIME: 7919115.751220 s ] <<<<< .. + +* Number of selectors 20971458 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5210044498413 + +.. >>>>> [ RES MEM : 17.452522 GB ] [ VIRT MEM : 27.819504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184132.235865 s ] [ CPU TIME: 7920035.399045 s ] <<<<< .. + +* Number of generators 20971458 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 17.452522 GB ] [ VIRT MEM : 27.819504 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184132.672135 s ] [ CPU TIME: 7920035.835163 s ] <<<<< .. + +* Number of selectors 20971458 +* pt2_n_tasks_max 870 +* Number of tasks 21572369 +* Number of fragmented tasks 11279 +* Number of threads for PT2 128 +* Memory (Gb) 60.30091695360839 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.557260 0.741E-03 0.280149 0.512E-02 0.004965 0.113E-03 1939.5156 + 4 -263.559067 0.204E-02 0.294076 0.156E-01 0.005199 0.265E-03 2314.1633 + 5 -263.560551 0.221E-02 0.306775 0.180E-01 0.005383 0.281E-03 2625.3134 + 6 -263.560015 0.187E-02 0.301604 0.155E-01 0.005326 0.234E-03 2973.1086 + 7 -263.559183 0.179E-02 0.293508 0.155E-01 0.005237 0.217E-03 3152.1265 + 8 -263.559763 0.165E-02 0.299272 0.146E-01 0.005297 0.197E-03 3446.7569 + 9 -263.560737 0.177E-02 0.306796 0.150E-01 0.005428 0.220E-03 3729.6076 + 10 -263.560853 0.158E-02 0.309330 0.136E-01 0.005422 0.196E-03 3770.1349 + 11 -263.560761 0.142E-02 0.309068 0.123E-01 0.005403 0.177E-03 3825.2242 + 12 -263.560903 0.130E-02 0.310088 0.112E-01 0.005426 0.163E-03 3941.5467 + 13 -263.561475 0.134E-02 0.313506 0.109E-01 0.005516 0.176E-03 3991.0130 + 14 -263.561119 0.129E-02 0.310973 0.104E-01 0.005465 0.170E-03 4190.5642 + 15 -263.560724 0.126E-02 0.307627 0.102E-01 0.005415 0.166E-03 4296.1158 + 16 -263.560768 0.118E-02 0.308281 0.955E-02 0.005418 0.155E-03 4298.1943 + 17 -263.560844 0.111E-02 0.308424 0.895E-02 0.005434 0.147E-03 4351.6934 + 18 -263.561307 0.114E-02 0.312335 0.928E-02 0.005490 0.149E-03 4428.7085 + 19 -263.561387 0.108E-02 0.313303 0.882E-02 0.005495 0.141E-03 4593.7191 + 20 -263.561334 0.103E-02 0.312201 0.844E-02 0.005497 0.134E-03 4743.6365 + 21 -263.561196 0.983E-03 0.310767 0.814E-02 0.005483 0.128E-03 4774.9233 + 22 -263.561143 0.937E-03 0.310492 0.775E-02 0.005476 0.122E-03 4864.3140 + 23 -263.561000 0.907E-03 0.309227 0.752E-02 0.005459 0.118E-03 4870.9838 + 24 -263.560756 0.902E-03 0.306939 0.755E-02 0.005432 0.116E-03 4962.4308 + 25 -263.560848 0.870E-03 0.308002 0.733E-02 0.005437 0.111E-03 4996.9857 + 26 -263.560644 0.860E-03 0.306032 0.732E-02 0.005416 0.109E-03 5043.2544 + 27 -263.560614 0.828E-03 0.305773 0.704E-02 0.005411 0.105E-03 5170.6196 + 28 -263.560667 0.798E-03 0.306475 0.682E-02 0.005414 0.101E-03 5273.9515 + 29 -263.560710 0.771E-03 0.306706 0.658E-02 0.005420 0.976E-04 5365.8970 + 30 -263.561005 0.805E-03 0.308886 0.674E-02 0.005463 0.104E-03 5467.5857 + 31 -263.560817 0.801E-03 0.307150 0.675E-02 0.005440 0.103E-03 5508.4701 + 32 -263.560756 0.777E-03 0.306436 0.657E-02 0.005436 0.998E-04 5593.0606 + 33 -263.560758 0.753E-03 0.306258 0.637E-02 0.005440 0.968E-04 5637.7134 + 34 -263.560757 0.731E-03 0.306108 0.619E-02 0.005442 0.936E-04 5738.7790 + 35 -263.560762 0.709E-03 0.305853 0.602E-02 0.005447 0.910E-04 5779.5887 + 36 -263.560894 0.700E-03 0.307266 0.600E-02 0.005461 0.893E-04 5824.7712 + 37 -263.560990 0.687E-03 0.308318 0.593E-02 0.005469 0.873E-04 5865.2945 + 38 -263.560793 0.698E-03 0.306453 0.607E-02 0.005448 0.877E-04 5894.4173 + 39 -263.560659 0.691E-03 0.305106 0.603E-02 0.005435 0.864E-04 5940.3558 + 40 -263.560442 0.708E-03 0.303252 0.616E-02 0.005409 0.882E-04 5986.0619 + 41 -263.560579 0.704E-03 0.304301 0.610E-02 0.005426 0.878E-04 6062.9851 + 42 -263.560524 0.689E-03 0.303638 0.599E-02 0.005423 0.858E-04 6115.8916 + 43 -263.560485 0.673E-03 0.303311 0.585E-02 0.005418 0.839E-04 6169.6930 + 44 -263.560363 0.668E-03 0.302412 0.578E-02 0.005401 0.836E-04 6207.9944 + 45 -263.560340 0.654E-03 0.302035 0.566E-02 0.005401 0.818E-04 6243.4466 + 47 -263.560354 0.628E-03 0.301958 0.542E-02 0.005407 0.792E-04 6304.8456 + 48 -263.560237 0.626E-03 0.301185 0.535E-02 0.005390 0.797E-04 6328.9848 + 49 -263.560318 0.619E-03 0.301792 0.528E-02 0.005401 0.788E-04 6339.2439 + 50 -263.560298 0.606E-03 0.301666 0.517E-02 0.005397 0.773E-04 6401.3698 + 51 -263.560290 0.595E-03 0.301697 0.508E-02 0.005396 0.756E-04 6434.3017 + 52 -263.560316 0.584E-03 0.301892 0.499E-02 0.005399 0.742E-04 6445.5321 + 53 -263.560254 0.576E-03 0.301403 0.492E-02 0.005391 0.732E-04 6489.4732 + 54 -263.560195 0.568E-03 0.300940 0.484E-02 0.005382 0.723E-04 6518.2627 + 55 -263.560143 0.560E-03 0.300381 0.479E-02 0.005378 0.711E-04 6527.7630 + 56 -263.560195 0.552E-03 0.300540 0.470E-02 0.005388 0.706E-04 6538.9361 + 58 -263.560220 0.534E-03 0.300764 0.455E-02 0.005391 0.682E-04 6599.4698 + 59 -263.560278 0.528E-03 0.301421 0.452E-02 0.005395 0.672E-04 6610.1971 + 60 -263.560337 0.522E-03 0.301896 0.447E-02 0.005403 0.665E-04 6623.4541 + 61 -263.560326 0.514E-03 0.301818 0.439E-02 0.005401 0.654E-04 6629.6373 + 62 -263.560364 0.507E-03 0.302139 0.433E-02 0.005406 0.645E-04 6679.6271 + 63 -263.560416 0.501E-03 0.302470 0.428E-02 0.005414 0.638E-04 6719.0837 + 67 -263.560354 0.491E-03 0.301925 0.418E-02 0.005408 0.624E-04 6765.0154 + 68 -263.560353 0.483E-03 0.302073 0.412E-02 0.005405 0.615E-04 6784.8926 + 69 -263.560366 0.477E-03 0.302292 0.407E-02 0.005406 0.606E-04 6815.9135 + 71 -263.560391 0.465E-03 0.302505 0.397E-02 0.005409 0.591E-04 6865.2886 + 72 -263.560410 0.459E-03 0.302605 0.392E-02 0.005412 0.583E-04 6871.4800 + 73 -263.560510 0.463E-03 0.303287 0.392E-02 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16952.0580 + 2486 -263.560392 0.796E-04 0.302643 0.701E-03 0.005405 0.976E-05 16956.5305 + 2489 -263.560393 0.796E-04 0.302649 0.701E-03 0.005405 0.975E-05 16972.6034 + 2501 -263.560394 0.793E-04 0.302662 0.699E-03 0.005405 0.973E-05 16988.0730 + 2544 -263.560377 0.788E-04 0.302510 0.694E-03 0.005403 0.966E-05 16996.5397 + 2545 -263.560378 0.788E-04 0.302517 0.694E-03 0.005403 0.966E-05 16998.7335 + 2565 -263.560382 0.785E-04 0.302571 0.692E-03 0.005404 0.962E-05 17017.6074 + 2566 -263.560383 0.784E-04 0.302576 0.691E-03 0.005404 0.962E-05 17060.4670 + 2689 -263.560402 0.754E-04 0.302777 0.667E-03 0.005405 0.922E-05 17066.9190 + 2698 -263.560396 0.752E-04 0.302720 0.666E-03 0.005405 0.920E-05 17068.5340 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.405430801641463E-003 + ------- + +.. >>>>> [ RES MEM : 16.211731 GB ] [ VIRT MEM : 27.827248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201284.834720 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971458 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.211742 GB ] [ VIRT MEM : 27.827248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201285.323217 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971458 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9559852021684709 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.52100445 +# PT2 -0.03939900 0.00007498 +# rPT2 -0.03918717 0.00007457 +# +# E+PT2 -263.56040345 0.00007498 +# E+rPT2 -263.56019162 0.00007457 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 2.973665144500094E-003 + E = -263.521004449841 + Variance = 0.302800807879304 +/- 6.634860041198184E-004 + PT norm = 7.352163492225579E-002 +/- 6.233735693121108E-005 + PT2 = -3.939899816155519E-002 +/- 7.497701083563867E-005 + rPT2 = -3.918717460093799E-002 +/- 7.457390674313062E-005 + E+PT2 = -263.560403448003 +/- 7.497701083563867E-005 + E+rPT2 = -263.560191624442 +/- 7.457390674313062E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.62813801397 + Vee = 295.447000980030 + Vecp = 0.000000000000000E+000 + T = 263.389839310621 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0458 -263.57804671 + -0.0531 -263.57851506 + -0.0616 -263.57755580 + -0.0702 -263.57792511 + -0.0800 -263.57771965 + -0.0905 -263.57765963 + -0.1027 -263.57730201 + =========== =================== + +* Number of unique alpha determinants 1875129 +* Number of unique beta determinants 1874677 + +.. >>>>> [ RES MEM : 22.888771 GB ] [ VIRT MEM : 33.867447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202425.392982 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 68.59257198125124 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5210044498 0.002974 0.126E-02 + 1 -263.5293974231 0.002523 0.821E-04 + 2 -263.5295685397 0.002538 0.685E-05 + 3 -263.5295929620 0.002556 0.142E-05 + 4 -263.5295993465 0.002557 0.426E-06 + 5 -263.5296010865 0.002553 0.119E-06 + 6 -263.5296015637 0.002552 0.324E-07 + 7 -263.5296017022 0.002553 0.917E-08 + 8 -263.5296017382 0.002553 0.227E-08 + 9 -263.5296017471 0.002553 0.546E-09 + 10 -263.5296017493 0.002553 0.143E-09 + 11 -263.5296017498 0.002553 0.369E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 68.543491 GB ] [ VIRT MEM : 85.182701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 212770.682640 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 22.606003 GB ] [ VIRT MEM : 33.617741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 212775.220143 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -263.5296017498090 +* S^2 of state 1 0.2553187971987220E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 22.598995 GB ] [ VIRT MEM : 33.617741 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213083.211286 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942877 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.497162 GB ] [ VIRT MEM : 34.441772 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213108.661273 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942877 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5296017498090 + +.. >>>>> [ RES MEM : 29.763577 GB ] [ VIRT MEM : 40.661789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213131.802187 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942877 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 29.763577 GB ] [ VIRT MEM : 40.661789 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 213132.736078 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942877 +* pt2_n_tasks_max 870 +* Number of tasks 42588044 +* Number of fragmented tasks 12379 +* Number of threads for PT2 128 +* Memory (Gb) 62.58763221573085 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.566041 0.239E-02 0.289790 0.196E-01 0.004827 0.335E-03 3818.4102 + 4 -263.565090 0.191E-02 0.282368 0.155E-01 0.004697 0.266E-03 4546.2299 + 5 -263.565781 0.162E-02 0.288033 0.131E-01 0.004784 0.222E-03 5184.1843 + 6 -263.565865 0.131E-02 0.287405 0.106E-01 0.004814 0.181E-03 5899.8967 + 7 -263.565738 0.110E-02 0.287882 0.887E-02 0.004773 0.158E-03 6272.9408 + 8 -263.565678 0.954E-03 0.287191 0.770E-02 0.004767 0.136E-03 6878.6467 + 9 -263.564925 0.114E-02 0.279346 0.105E-01 0.004697 0.140E-03 7447.8120 + 10 -263.565254 0.107E-02 0.281819 0.973E-02 0.004742 0.134E-03 7508.3444 + 11 -263.565512 0.100E-02 0.283796 0.900E-02 0.004777 0.126E-03 7595.0178 + 12 -263.565681 0.932E-03 0.286751 0.876E-02 0.004777 0.115E-03 7896.2755 + 13 -263.565218 0.977E-03 0.281769 0.951E-02 0.004737 0.113E-03 8007.3708 + 14 -263.564889 0.963E-03 0.278744 0.931E-02 0.004703 0.110E-03 8333.4226 + 15 -263.564602 0.941E-03 0.276110 0.905E-02 0.004669 0.108E-03 8529.6038 + 17 -263.564421 0.835E-03 0.274997 0.798E-02 0.004640 0.969E-04 8626.8120 + 18 -263.564302 0.795E-03 0.275034 0.752E-02 0.004614 0.950E-04 8801.6911 + 19 -263.564748 0.878E-03 0.279949 0.866E-02 0.004657 0.100E-03 9118.4622 + 20 -263.564962 0.861E-03 0.281673 0.840E-02 0.004685 0.993E-04 9436.3473 + 21 -263.565140 0.838E-03 0.283369 0.817E-02 0.004704 0.963E-04 9499.7440 + 22 -263.565301 0.815E-03 0.283731 0.779E-02 0.004738 0.981E-04 9582.6612 + 23 -263.565179 0.787E-03 0.282355 0.756E-02 0.004728 0.943E-04 9681.5055 + 24 -263.565357 0.775E-03 0.283635 0.735E-02 0.004751 0.934E-04 9823.5472 + 25 -263.565132 0.776E-03 0.281833 0.728E-02 0.004723 0.939E-04 9963.4953 + 26 -263.565109 0.746E-03 0.281157 0.703E-02 0.004727 0.902E-04 9981.9168 + 27 -263.564820 0.775E-03 0.278933 0.712E-02 0.004687 0.956E-04 10265.2571 + 28 -263.564932 0.755E-03 0.279528 0.689E-02 0.004705 0.940E-04 10473.3619 + 29 -263.564710 0.761E-03 0.277652 0.690E-02 0.004678 0.945E-04 10687.9288 + 30 -263.564623 0.740E-03 0.276891 0.671E-02 0.004669 0.918E-04 10943.9168 + 31 -263.564637 0.716E-03 0.276886 0.649E-02 0.004672 0.888E-04 11001.0084 + 32 -263.564507 0.705E-03 0.275788 0.638E-02 0.004656 0.875E-04 11194.0617 + 33 -263.564459 0.685E-03 0.275090 0.622E-02 0.004654 0.848E-04 11260.8721 + 34 -263.564461 0.664E-03 0.275094 0.603E-02 0.004655 0.822E-04 11520.6544 + 35 -263.564569 0.654E-03 0.275813 0.590E-02 0.004671 0.813E-04 11582.8817 + 36 -263.564324 0.682E-03 0.273730 0.610E-02 0.004641 0.847E-04 11665.7147 + 37 -263.564192 0.676E-03 0.272670 0.603E-02 0.004623 0.843E-04 11790.7343 + 38 -263.564301 0.668E-03 0.273550 0.594E-02 0.004637 0.831E-04 11824.0290 + 39 -263.564348 0.652E-03 0.274105 0.581E-02 0.004641 0.810E-04 11896.2703 + 40 -263.564532 0.662E-03 0.275736 0.589E-02 0.004662 0.819E-04 11960.5558 + 41 -263.564414 0.656E-03 0.274902 0.581E-02 0.004646 0.814E-04 12151.1455 + 42 -263.564292 0.651E-03 0.273793 0.578E-02 0.004632 0.807E-04 12295.5308 + 43 -263.564160 0.650E-03 0.272468 0.580E-02 0.004619 0.799E-04 12427.4019 + 44 -263.564029 0.648E-03 0.271408 0.577E-02 0.004601 0.798E-04 12469.3627 + 45 -263.563922 0.643E-03 0.270682 0.568E-02 0.004586 0.796E-04 12565.5195 + 46 -263.563883 0.630E-03 0.270275 0.556E-02 0.004582 0.780E-04 12662.9521 + 47 -263.563908 0.616E-03 0.270617 0.546E-02 0.004583 0.763E-04 12741.9313 + 48 -263.563883 0.604E-03 0.270462 0.534E-02 0.004579 0.748E-04 12754.2829 + 49 -263.563889 0.592E-03 0.270717 0.524E-02 0.004577 0.735E-04 12854.9334 + 50 -263.563932 0.581E-03 0.271224 0.516E-02 0.004579 0.720E-04 12923.1968 + 51 -263.563835 0.578E-03 0.270317 0.513E-02 0.004568 0.715E-04 13016.5823 + 52 -263.563697 0.583E-03 0.269244 0.515E-02 0.004550 0.726E-04 13068.7300 + 53 -263.563567 0.588E-03 0.268170 0.516E-02 0.004534 0.731E-04 13100.7655 + 54 -263.563601 0.578E-03 0.268491 0.508E-02 0.004537 0.718E-04 13121.7661 + 55 -263.563503 0.575E-03 0.267714 0.504E-02 0.004524 0.717E-04 13212.8010 + 56 -263.563544 0.567E-03 0.267925 0.496E-02 0.004531 0.708E-04 13272.1764 + 58 -263.563414 0.555E-03 0.266912 0.484E-02 0.004513 0.695E-04 13284.2083 + 59 -263.563383 0.546E-03 0.266552 0.477E-02 0.004511 0.684E-04 13369.5980 + 60 -263.563428 0.539E-03 0.266791 0.470E-02 0.004518 0.677E-04 13391.1219 + 61 -263.563400 0.530E-03 0.266506 0.463E-02 0.004515 0.665E-04 13434.1347 + 62 -263.563459 0.525E-03 0.267026 0.459E-02 0.004522 0.658E-04 13462.4590 + 63 -263.563321 0.535E-03 0.265817 0.467E-02 0.004506 0.667E-04 13573.4381 + 65 -263.563264 0.520E-03 0.265390 0.454E-02 0.004499 0.648E-04 13610.9133 + 67 -263.563344 0.514E-03 0.266181 0.450E-02 0.004507 0.639E-04 13636.1850 + 68 -263.563391 0.508E-03 0.266629 0.445E-02 0.004512 0.632E-04 13709.6031 + 69 -263.563365 0.501E-03 0.266403 0.439E-02 0.004509 0.623E-04 13774.5431 + 70 -263.563337 0.495E-03 0.266104 0.434E-02 0.004506 0.615E-04 13786.9611 + 71 -263.563333 0.488E-03 0.266099 0.428E-02 0.004505 0.606E-04 13815.2663 + 72 -263.563380 0.483E-03 0.266543 0.424E-02 0.004510 0.600E-04 13827.2915 + 73 -263.563327 0.480E-03 0.266081 0.421E-02 0.004503 0.595E-04 13917.5381 + 74 -263.563365 0.475E-03 0.266395 0.416E-02 0.004508 0.589E-04 13992.2251 + 76 -263.563469 0.468E-03 0.267684 0.415E-02 0.004515 0.576E-04 14055.3906 + 77 -263.563431 0.463E-03 0.267240 0.412E-02 0.004513 0.569E-04 14142.4140 + 78 -263.563438 0.457E-03 0.267318 0.407E-02 0.004513 0.562E-04 14169.7186 + 80 -263.563547 0.457E-03 0.268340 0.409E-02 0.004525 0.558E-04 14306.0792 + 81 -263.563496 0.455E-03 0.267940 0.406E-02 0.004519 0.555E-04 14315.5676 + 82 -263.563532 0.451E-03 0.268259 0.403E-02 0.004523 0.550E-04 14347.8054 + 83 -263.563568 0.447E-03 0.268596 0.399E-02 0.004527 0.545E-04 14369.4573 + 84 -263.563506 0.446E-03 0.268075 0.398E-02 0.004519 0.544E-04 14457.7108 + 85 -263.563490 0.441E-03 0.268000 0.393E-02 0.004516 0.538E-04 14491.7332 + 86 -263.563495 0.436E-03 0.267943 0.389E-02 0.004518 0.532E-04 14524.7458 + 87 -263.563526 0.432E-03 0.268240 0.385E-02 0.004521 0.527E-04 14635.2362 + 89 -263.563559 0.428E-03 0.268484 0.382E-02 0.004526 0.521E-04 14702.4311 + 90 -263.563641 0.431E-03 0.269197 0.385E-02 0.004536 0.524E-04 14704.3490 + 91 -263.563624 0.426E-03 0.268970 0.381E-02 0.004535 0.519E-04 14789.9566 + 92 -263.563633 0.422E-03 0.269049 0.377E-02 0.004536 0.513E-04 14814.8799 + 93 -263.563635 0.417E-03 0.269020 0.373E-02 0.004537 0.508E-04 14882.2976 + 96 -263.563668 0.405E-03 0.269457 0.363E-02 0.004539 0.494E-04 14980.7504 + 97 -263.563735 0.407E-03 0.270074 0.364E-02 0.004547 0.495E-04 15021.0410 + 98 -263.563765 0.404E-03 0.270519 0.363E-02 0.004548 0.490E-04 15059.9607 + 100 -263.563780 0.399E-03 0.270897 0.360E-02 0.004546 0.484E-04 15104.8146 + 101 -263.563803 0.396E-03 0.271169 0.357E-02 0.004548 0.480E-04 15146.0428 + 103 -263.563847 0.394E-03 0.271680 0.356E-02 0.004552 0.477E-04 15196.6394 + 104 -263.563787 0.395E-03 0.271186 0.357E-02 0.004544 0.478E-04 15275.6913 + 105 -263.563742 0.394E-03 0.270798 0.355E-02 0.004539 0.476E-04 15345.6122 + 106 -263.563724 0.390E-03 0.270586 0.353E-02 0.004538 0.472E-04 15360.9087 + 107 -263.563747 0.387E-03 0.270885 0.351E-02 0.004539 0.468E-04 15368.7120 + 109 -263.563775 0.384E-03 0.271015 0.348E-02 0.004543 0.463E-04 15411.8060 + 110 -263.563769 0.380E-03 0.270937 0.345E-02 0.004543 0.458E-04 15450.3467 + 111 -263.563777 0.377E-03 0.271053 0.342E-02 0.004543 0.454E-04 15522.3314 + 112 -263.563769 0.374E-03 0.271006 0.339E-02 0.004542 0.451E-04 15563.8389 + 113 -263.563734 0.372E-03 0.270751 0.337E-02 0.004537 0.449E-04 15586.4299 + 114 -263.563764 0.370E-03 0.271073 0.336E-02 0.004539 0.446E-04 15623.8399 + 115 -263.563699 0.373E-03 0.270464 0.338E-02 0.004533 0.448E-04 15700.9277 + 117 -263.563701 0.369E-03 0.270551 0.336E-02 0.004532 0.443E-04 15713.7889 + 118 -263.563742 0.368E-03 0.270881 0.335E-02 0.004537 0.442E-04 15764.5715 + 120 -263.563692 0.365E-03 0.270447 0.331E-02 0.004531 0.438E-04 15848.3199 + 121 -263.563667 0.363E-03 0.270224 0.329E-02 0.004528 0.435E-04 15872.2055 + 122 -263.563676 0.360E-03 0.270271 0.327E-02 0.004529 0.432E-04 15892.5062 + 123 -263.563675 0.357E-03 0.270259 0.324E-02 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0.004483 0.947E-05 35019.9951 + 2449 -263.563253 0.785E-04 0.266551 0.704E-03 0.004482 0.947E-05 35029.5731 + 2495 -263.563243 0.778E-04 0.266499 0.698E-03 0.004481 0.937E-05 35078.9573 + 2499 -263.563239 0.777E-04 0.266446 0.697E-03 0.004480 0.937E-05 35099.2472 + 2501 -263.563237 0.777E-04 0.266425 0.697E-03 0.004480 0.936E-05 35103.5401 + 2507 -263.563233 0.776E-04 0.266399 0.696E-03 0.004480 0.935E-05 35107.7397 + 2532 -263.563234 0.773E-04 0.266405 0.694E-03 0.004480 0.931E-05 35127.2741 + 2535 -263.563237 0.773E-04 0.266440 0.693E-03 0.004480 0.930E-05 35149.7235 + 2560 -263.563230 0.771E-04 0.266378 0.692E-03 0.004479 0.929E-05 35156.6788 + 2579 -263.563227 0.769E-04 0.266340 0.689E-03 0.004479 0.926E-05 35184.0595 + 2588 -263.563224 0.767E-04 0.266298 0.688E-03 0.004479 0.924E-05 35197.9259 + 2626 -263.563187 0.755E-04 0.265959 0.677E-03 0.004475 0.909E-05 35248.6071 + 2643 -263.563182 0.752E-04 0.265913 0.674E-03 0.004474 0.906E-05 35269.2505 + 2649 -263.563183 0.750E-04 0.265913 0.673E-03 0.004474 0.904E-05 35273.8855 + 2665 -263.563191 0.748E-04 0.265984 0.671E-03 0.004475 0.902E-05 35296.9981 + 2676 -263.563198 0.747E-04 0.266023 0.670E-03 0.004476 0.900E-05 35330.3916 + 2690 -263.563205 0.745E-04 0.266083 0.669E-03 0.004477 0.898E-05 35337.1355 + 2713 -263.563208 0.743E-04 0.266133 0.667E-03 0.004478 0.896E-05 35352.3118 + 2723 -263.563204 0.742E-04 0.266100 0.666E-03 0.004477 0.894E-05 35363.5065 + 2764 -263.563199 0.736E-04 0.266047 0.660E-03 0.004476 0.886E-05 35417.7215 + 2780 -263.563200 0.734E-04 0.266047 0.659E-03 0.004477 0.884E-05 35442.8177 + 2784 -263.563199 0.734E-04 0.266044 0.658E-03 0.004476 0.884E-05 35466.6736 + 2816 -263.563205 0.730E-04 0.266113 0.655E-03 0.004477 0.879E-05 35477.4124 + 2823 -263.563200 0.729E-04 0.266069 0.654E-03 0.004476 0.878E-05 35488.1518 + 2830 -263.563198 0.728E-04 0.266046 0.653E-03 0.004476 0.876E-05 35497.9745 + 2837 -263.563195 0.726E-04 0.266015 0.652E-03 0.004476 0.875E-05 35512.9007 + 2848 -263.563192 0.724E-04 0.266005 0.649E-03 0.004475 0.872E-05 35518.6217 + 2857 -263.563190 0.723E-04 0.265992 0.648E-03 0.004475 0.870E-05 35533.3104 + 2892 -263.563182 0.718E-04 0.265910 0.644E-03 0.004474 0.864E-05 35535.2813 + 2899 -263.563177 0.717E-04 0.265866 0.643E-03 0.004473 0.863E-05 35582.2970 + 2918 -263.563187 0.716E-04 0.265957 0.642E-03 0.004475 0.861E-05 35613.6263 + 2920 -263.563189 0.715E-04 0.265968 0.642E-03 0.004475 0.861E-05 35635.2956 + 2935 -263.563193 0.712E-04 0.266020 0.640E-03 0.004475 0.858E-05 35641.6067 + 2948 -263.563199 0.711E-04 0.266075 0.639E-03 0.004476 0.856E-05 35664.3764 + 2965 -263.563195 0.710E-04 0.266050 0.637E-03 0.004475 0.854E-05 35677.2511 + 2976 -263.563200 0.709E-04 0.266116 0.637E-03 0.004476 0.852E-05 35695.4130 + 2993 -263.563199 0.702E-04 0.266098 0.632E-03 0.004476 0.843E-05 35712.0434 + 3034 -263.563195 0.697E-04 0.266071 0.627E-03 0.004475 0.837E-05 35744.1165 + 3061 -263.563196 0.694E-04 0.266070 0.625E-03 0.004475 0.833E-05 35778.3131 + 3078 -263.563190 0.692E-04 0.266014 0.623E-03 0.004475 0.830E-05 35803.0469 + 3080 -263.563190 0.691E-04 0.266014 0.623E-03 0.004475 0.830E-05 35820.0210 + 3095 -263.563186 0.690E-04 0.265988 0.621E-03 0.004474 0.828E-05 35833.6177 + 3112 -263.563175 0.687E-04 0.265915 0.619E-03 0.004472 0.825E-05 35843.9854 + 3119 -263.563171 0.687E-04 0.265873 0.618E-03 0.004472 0.824E-05 35853.0371 + 3126 -263.563176 0.687E-04 0.265915 0.618E-03 0.004473 0.824E-05 35862.2377 + 3140 -263.563172 0.685E-04 0.265891 0.617E-03 0.004472 0.823E-05 35880.4004 + 3165 -263.563178 0.682E-04 0.265925 0.614E-03 0.004473 0.818E-05 35929.2995 + 3195 -263.563168 0.679E-04 0.265837 0.611E-03 0.004472 0.814E-05 35952.6271 + 3215 -263.563166 0.678E-04 0.265817 0.610E-03 0.004472 0.813E-05 35969.1589 + 3217 -263.563166 0.677E-04 0.265821 0.610E-03 0.004472 0.813E-05 36000.6754 + 3234 -263.563160 0.676E-04 0.265760 0.609E-03 0.004471 0.811E-05 36004.8760 + 3240 -263.563157 0.675E-04 0.265728 0.608E-03 0.004471 0.810E-05 36019.5959 + 3257 -263.563155 0.673E-04 0.265703 0.606E-03 0.004471 0.807E-05 36021.1422 + 3266 -263.563156 0.671E-04 0.265714 0.605E-03 0.004471 0.805E-05 36030.8783 + 3280 -263.563157 0.670E-04 0.265730 0.603E-03 0.004471 0.803E-05 36054.5798 + 3281 -263.563157 0.669E-04 0.265732 0.603E-03 0.004471 0.803E-05 36136.2172 + 3354 -263.563148 0.662E-04 0.265665 0.597E-03 0.004470 0.794E-05 36137.2515 + 3407 -263.563142 0.658E-04 0.265612 0.593E-03 0.004469 0.789E-05 36139.8167 + 3408 -263.563142 0.657E-04 0.265608 0.593E-03 0.004469 0.788E-05 36143.9730 + 3409 -263.563141 0.657E-04 0.265594 0.593E-03 0.004469 0.788E-05 36145.2544 + 3415 -263.563142 0.657E-04 0.265609 0.592E-03 0.004469 0.788E-05 36146.7113 + 3418 -263.563143 0.656E-04 0.265609 0.592E-03 0.004469 0.787E-05 36149.2169 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.469424872502513E-003 + ------- + +.. >>>>> [ RES MEM : 26.969460 GB ] [ VIRT MEM : 39.962364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249461.585055 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942877 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 26.969471 GB ] [ VIRT MEM : 39.962364 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249462.513451 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942877 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9626100982502835 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.52960175 +# PT2 -0.03354300 0.00006563 +# rPT2 -0.03339375 0.00006534 +# +# E+PT2 -263.56314475 0.00006563 +# E+rPT2 -263.56299550 0.00006534 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 2.553187971987220E-003 + E = -263.529601749809 + Variance = 0.265622708985609 +/- 5.918738636835194E-004 + PT norm = 6.685375735515928E-002 +/- 5.887164797311861E-005 + PT2 = -3.354299649284710E-002 +/- 6.563480367755592E-005 + rPT2 = -3.339374565542870E-002 +/- 6.534275912468610E-005 + E+PT2 = -263.563144746302 +/- 6.563480367755592E-005 + E+rPT2 = -263.562995495464 +/- 6.534275912468610E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 208.270293273480 + Ven = -1030.62794049079 + Vee = 295.423269867944 + Vecp = 0.000000000000000E+000 + T = 263.404775599553 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0392 -263.57915721 + -0.0458 -263.57860915 + -0.0531 -263.57866980 + -0.0616 -263.57799356 + -0.0702 -263.57813891 + -0.0800 -263.57794049 + -0.0905 -263.57785156 + =========== =================== + +* Number of unique alpha determinants 3258135 +* Number of unique beta determinants 3257243 + +.. >>>>> [ RES MEM : 41.869102 GB ] [ VIRT MEM : 53.329929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253536.240156 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 134.6018792390823 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== diff --git a/output/pyridazine_opt.fci2.out b/output/pyridazine_opt.fci2.out new file mode 100644 index 0000000..06069b1 --- /dev/null +++ b/output/pyridazine_opt.fci2.out @@ -0,0 +1,1493 @@ +Master : irene5751 +Slaves : irene6062,irene6064,irene6061,irene6031,irene6032,irene6030,irene6063,irene5752,irene6052 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 pyridazine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 24/06/2021 22:36:11 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : pyridazine_opt + + +Task server running : tcp://10.131.12.170:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000286 s ] [ CPU TIME: 0.043245 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.052949 s ] [ CPU TIME: 0.698995 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019024 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070514 s ] [ CPU TIME: 2.917194 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019024 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.089294 s ] [ CPU TIME: 5.302899 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019024 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.108259 s ] [ CPU TIME: 7.713319 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.115816 s ] [ CPU TIME: 8.663488 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.116587 s ] [ CPU TIME: 8.766234 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019310 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.120398 s ] [ CPU TIME: 9.233081 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019310 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.121152 s ] [ CPU TIME: 9.328400 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019371 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.125537 s ] [ CPU TIME: 9.835515 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130167 s ] [ CPU TIME: 10.371181 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.131378 s ] [ CPU TIME: 10.526977 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019585 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.134835 s ] [ CPU TIME: 10.954260 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022060 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.269265 s ] [ CPU TIME: 23.540253 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022282 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.272293 s ] [ CPU TIME: 23.928745 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022343 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.277010 s ] [ CPU TIME: 24.529183 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022350 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.280235 s ] [ CPU TIME: 24.939635 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022377 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.284068 s ] [ CPU TIME: 25.427569 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.688729 -1.225325 +C 6.000000 0.000000 -0.688729 -1.225325 +C 6.000000 0.000000 1.319090 0.018592 +C 6.000000 0.000000 -1.319090 0.018592 +N 7.000000 0.000000 0.667971 1.180619 +N 7.000000 0.000000 -0.667971 1.180619 +H 1.000000 0.000000 2.396137 0.102130 +H 1.000000 0.000000 -2.396137 0.102130 +H 1.000000 0.000000 1.264794 -2.137705 +H 1.000000 0.000000 -1.264794 -2.137705 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0790 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 113.952541351318 MB + Number of AO integrals : 9789809 + cpu time : 358.955683000000 s + wall time : 3.08843183517456 s ( x 116.225871949578 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.161880 GB ] [ VIRT MEM : 8.992687 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.198135 s ] [ CPU TIME: 366.712716 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.091530 GB ] [ VIRT MEM : 12.748539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.446154 s ] [ CPU TIME: 381.009559 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.091721 GB ] [ VIRT MEM : 12.748539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.446979 s ] [ CPU TIME: 381.117607 s ] <<<<< .. + + 20.00000 % in 3.77357006072998 s 284.358573913574 MB + Molecular integrals provided: + Size of MO map 284.358402252197 MB + Number of MO integrals: 14905581 + cpu time : 466.620955000000 s + wall time : 4.98112201690674 s ( x 93.6778808903321 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.102837 GB ] [ VIRT MEM : 9.965847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.199726 s ] [ CPU TIME: 836.052651 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.102837 GB ] [ VIRT MEM : 9.965847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.246285 s ] [ CPU TIME: 841.962959 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.103043 GB ] [ VIRT MEM : 9.965847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.325043 s ] [ CPU TIME: 851.969668 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.103043 GB ] [ VIRT MEM : 9.965847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.328213 s ] [ CPU TIME: 852.367450 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 3.609005 GB ] [ VIRT MEM : 12.466831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179.135621 s ] [ CPU TIME: 2436.141128 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.234150 GB ] [ VIRT MEM : 13.092815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225.771392 s ] [ CPU TIME: 2911.502963 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 4.234150 GB ] [ VIRT MEM : 13.092815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225.779220 s ] [ CPU TIME: 2911.503287 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.234150 GB ] [ VIRT MEM : 13.092815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225.783156 s ] [ CPU TIME: 2911.503553 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1875129 +* Number of unique beta determinants 1874677 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 11.567150 GB ] [ VIRT MEM : 23.834435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.876231 s ] [ CPU TIME: 5015.139906 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 11.567150 GB ] [ VIRT MEM : 23.834435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.877299 s ] [ CPU TIME: 5015.254415 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 11.567150 GB ] [ VIRT MEM : 23.834435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.892960 s ] [ CPU TIME: 5016.868081 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 11.576263 GB ] [ VIRT MEM : 23.889919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 272.068193 s ] [ CPU TIME: 5039.053415 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 11.576263 GB ] [ VIRT MEM : 23.889919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 272.068994 s ] [ CPU TIME: 5039.156162 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 11.579308 GB ] [ VIRT MEM : 23.889919 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 272.185493 s ] [ CPU TIME: 5054.059177 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 11.304012 GB ] [ VIRT MEM : 21.167950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1387.047473 s ] [ CPU TIME: 6633.736930 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 11.304012 GB ] [ VIRT MEM : 21.167950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1387.047725 s ] [ CPU TIME: 6633.773343 s ] <<<<< .. + +* Nuclear repulsion energy 208.2702932734800 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 11.304012 GB ] [ VIRT MEM : 21.167950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1387.065886 s ] [ CPU TIME: 6634.330830 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 13.648582 GB ] [ VIRT MEM : 23.514160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1389.073849 s ] [ CPU TIME: 6660.626343 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.650780 GB ] [ VIRT MEM : 23.514294 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1389.775684 s ] [ CPU TIME: 6700.433166 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 14.872044 GB ] [ VIRT MEM : 24.702610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1398.159605 s ] [ CPU TIME: 6819.490428 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.872044 GB ] [ VIRT MEM : 24.702610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1398.235572 s ] [ CPU TIME: 6819.490725 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.872044 GB ] [ VIRT MEM : 24.702610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1398.236482 s ] [ CPU TIME: 6819.490982 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.872044 GB ] [ VIRT MEM : 24.702610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1398.237387 s ] [ CPU TIME: 6819.491234 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.872044 GB ] [ VIRT MEM : 24.702610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1398.238342 s ] [ CPU TIME: 6819.491489 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 14.872044 GB ] [ VIRT MEM : 24.702610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1398.258330 s ] [ CPU TIME: 6819.491957 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 14.872044 GB ] [ VIRT MEM : 24.702610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1398.259268 s ] [ CPU TIME: 6819.492222 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 14.872044 GB ] [ VIRT MEM : 24.702610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1398.260037 s ] [ CPU TIME: 6819.492468 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 14.892189 GB ] [ VIRT MEM : 24.702610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1398.281604 s ] [ CPU TIME: 6822.220083 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 14.892189 GB ] [ VIRT MEM : 24.702610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1398.282732 s ] [ CPU TIME: 6822.367595 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 14.892189 GB ] [ VIRT MEM : 24.702610 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1398.283731 s ] [ CPU TIME: 6822.494926 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.142113 GB ] [ VIRT MEM : 25.953102 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1398.643916 s ] [ CPU TIME: 6845.815639 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 16.440491 GB ] [ VIRT MEM : 26.266094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1399.097171 s ] [ CPU TIME: 6903.769235 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 16.440491 GB ] [ VIRT MEM : 26.266094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1399.097979 s ] [ CPU TIME: 6903.876588 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 16.440491 GB ] [ VIRT MEM : 26.266094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1399.099364 s ] [ CPU TIME: 6904.053602 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.440491 GB ] [ VIRT MEM : 26.266094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1399.099623 s ] [ CPU TIME: 6904.088348 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 68.59257198125124 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5296017497 0.002553 0.608E-10 + 1 -263.5296017499 0.002553 0.171E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 43.357571 GB ] [ VIRT MEM : 77.617390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3230.772058 s ] [ CPU TIME: 12819.345766 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.170017 GB ] [ VIRT MEM : 26.052429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3232.196943 s ] [ CPU TIME: 12820.768051 s ] <<<<< .. + +* Energy of state 1 -263.5296017498947 +* S^2 of state 1 0.2553189035374960E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 14.598614 GB ] [ VIRT MEM : 24.488945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3536.619655 s ] [ CPU TIME: 14822.860807 s ] <<<<< .. + +* Number of generators 41942885 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 16.305847 GB ] [ VIRT MEM : 26.180847 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3538.313224 s ] [ CPU TIME: 14829.168040 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 16.624523 GB ] [ VIRT MEM : 26.493839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3538.756407 s ] [ CPU TIME: 14885.839813 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 16.624523 GB ] [ VIRT MEM : 26.493839 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3538.757434 s ] [ CPU TIME: 14885.975525 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.606365 GB ] [ VIRT MEM : 26.464752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3561.795272 s ] [ CPU TIME: 15197.643813 s ] <<<<< .. + +* Number of selectors 41942885 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 22.241737 GB ] [ VIRT MEM : 32.091244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3564.318092 s ] [ CPU TIME: 15224.976014 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5296017498947 + +.. >>>>> [ RES MEM : 26.158379 GB ] [ VIRT MEM : 36.002228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3591.099615 s ] [ CPU TIME: 17866.996207 s ] <<<<< .. + +* Number of generators 41942885 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 26.158379 GB ] [ VIRT MEM : 36.002228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3591.947096 s ] [ CPU TIME: 17867.843402 s ] <<<<< .. + +* Number of selectors 41942885 +* pt2_n_tasks_max 870 +* Number of tasks 42588052 +* Number of fragmented tasks 12379 +* Number of threads for PT2 128 +* Memory (Gb) 62.58763249199838 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 98 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 59.240791 GB ] [ VIRT MEM : 79.125923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3692.592702 s ] [ CPU TIME: 19624.870790 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 80.626755 GB ] [ VIRT MEM : 98.571747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3717.039789 s ] [ CPU TIME: 22639.667978 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 80.629475 GB ] [ VIRT MEM : 98.571747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3717.041015 s ] [ CPU TIME: 22639.833088 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 80.631947 GB ] [ VIRT MEM : 98.571747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3717.042111 s ] [ CPU TIME: 22639.973599 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 80.635399 GB ] [ VIRT MEM : 98.571747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3717.043590 s ] [ CPU TIME: 22640.163698 s ] <<<<< .. + + 3 -263.565532 0.237E-02 0.282071 0.242E-01 0.004805 0.260E-03 4044.7111 + 4 -263.563456 0.278E-02 0.265618 0.243E-01 0.004532 0.347E-03 4851.2362 + 5 -263.563851 0.214E-02 0.269813 0.188E-01 0.004568 0.265E-03 5530.4102 + 6 -263.563898 0.172E-02 0.271404 0.153E-01 0.004563 0.213E-03 6299.6683 + 7 -263.563454 0.151E-02 0.268038 0.132E-01 0.004503 0.189E-03 6702.8074 + 8 -263.562879 0.143E-02 0.263230 0.125E-01 0.004431 0.179E-03 7363.0637 + 9 -263.562961 0.126E-02 0.262771 0.110E-01 0.004456 0.160E-03 7959.1052 + 10 -263.564339 0.181E-02 0.275232 0.161E-01 0.004613 0.215E-03 8043.3447 + 11 -263.564804 0.170E-02 0.279701 0.152E-01 0.004664 0.201E-03 8126.1717 + 12 -263.565320 0.164E-02 0.285174 0.150E-01 0.004712 0.190E-03 8452.7915 + 13 -263.565112 0.152E-02 0.282597 0.140E-01 0.004700 0.175E-03 8590.8598 + 14 -263.565240 0.141E-02 0.283362 0.129E-01 0.004723 0.164E-03 8934.7666 + 15 -263.564720 0.141E-02 0.278940 0.128E-01 0.004661 0.165E-03 9137.1368 + 16 -263.564217 0.142E-02 0.274898 0.127E-01 0.004595 0.168E-03 9151.7104 + 17 -263.564032 0.134E-02 0.273242 0.120E-01 0.004574 0.159E-03 9245.6231 + 18 -263.564035 0.126E-02 0.273539 0.113E-01 0.004571 0.150E-03 9424.3507 + 19 -263.563889 0.120E-02 0.272678 0.107E-01 0.004550 0.143E-03 9784.4946 + 20 -263.563662 0.116E-02 0.270893 0.103E-01 0.004521 0.139E-03 10115.6793 + 21 -263.563680 0.111E-02 0.270719 0.983E-02 0.004527 0.132E-03 10194.3303 + 22 -263.563715 0.105E-02 0.270892 0.937E-02 0.004533 0.126E-03 10271.3590 + 23 -263.564079 0.107E-02 0.274510 0.967E-02 0.004571 0.126E-03 10414.0745 + 24 -263.564209 0.104E-02 0.275877 0.936E-02 0.004582 0.121E-03 10585.6270 + 25 -263.564380 0.101E-02 0.277175 0.907E-02 0.004606 0.119E-03 10638.5987 + 26 -263.564690 0.102E-02 0.278954 0.890E-02 0.004657 0.125E-03 10724.2097 + 27 -263.564713 0.980E-03 0.279201 0.857E-02 0.004656 0.120E-03 11036.2111 + 28 -263.564532 0.961E-03 0.277867 0.836E-02 0.004631 0.119E-03 11260.5064 + 29 -263.564472 0.929E-03 0.277431 0.807E-02 0.004623 0.115E-03 11489.5638 + 30 -263.564465 0.897E-03 0.277340 0.780E-02 0.004624 0.111E-03 11742.8844 + 31 -263.564519 0.869E-03 0.277831 0.756E-02 0.004631 0.107E-03 11809.5063 + 32 -263.564610 0.847E-03 0.278781 0.738E-02 0.004640 0.104E-03 12021.5558 + 33 -263.564475 0.832E-03 0.277408 0.729E-02 0.004627 0.102E-03 12110.8347 + 34 -263.564445 0.808E-03 0.277086 0.707E-02 0.004623 0.990E-04 12357.1858 + 35 -263.564664 0.815E-03 0.279152 0.718E-02 0.004647 0.991E-04 12450.3781 + 36 -263.564683 0.791E-03 0.279485 0.698E-02 0.004648 0.962E-04 12534.7358 + 37 -263.564465 0.800E-03 0.277581 0.705E-02 0.004621 0.973E-04 12612.9048 + 38 -263.564582 0.788E-03 0.278527 0.693E-02 0.004636 0.957E-04 12685.1900 + 39 -263.564650 0.770E-03 0.279127 0.678E-02 0.004644 0.936E-04 12802.0349 + 40 -263.564749 0.757E-03 0.279818 0.664E-02 0.004659 0.924E-04 12868.3486 + 41 -263.564686 0.741E-03 0.279100 0.652E-02 0.004654 0.901E-04 13068.8127 + 42 -263.564662 0.723E-03 0.278854 0.637E-02 0.004650 0.880E-04 13220.4678 + 43 -263.564479 0.730E-03 0.277350 0.640E-02 0.004628 0.890E-04 13361.4127 + 44 -263.564363 0.722E-03 0.276173 0.637E-02 0.004616 0.876E-04 13424.5060 + 45 -263.564296 0.709E-03 0.275625 0.625E-02 0.004607 0.860E-04 13566.8174 + 46 -263.564328 0.694E-03 0.275790 0.611E-02 0.004612 0.843E-04 13572.8319 + 47 -263.564106 0.715E-03 0.273899 0.628E-02 0.004585 0.870E-04 13708.2485 + 48 -263.564056 0.702E-03 0.273577 0.615E-02 0.004577 0.855E-04 13751.9980 + 49 -263.563864 0.713E-03 0.271831 0.625E-02 0.004555 0.869E-04 13842.7781 + 50 -263.563844 0.699E-03 0.271598 0.613E-02 0.004553 0.851E-04 13924.7389 + 51 -263.563812 0.686E-03 0.271422 0.601E-02 0.004548 0.836E-04 13943.7713 + 52 -263.563720 0.679E-03 0.270843 0.592E-02 0.004533 0.832E-04 14055.0626 + 53 -263.563775 0.668E-03 0.271726 0.588E-02 0.004536 0.818E-04 14095.7934 + 54 -263.563816 0.657E-03 0.272259 0.580E-02 0.004538 0.802E-04 14116.5327 + 55 -263.563730 0.651E-03 0.271498 0.574E-02 0.004528 0.794E-04 14226.6343 + 56 -263.563861 0.652E-03 0.272447 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37912.7153 + 2525 -263.563198 0.767E-04 0.266142 0.692E-03 0.004475 0.924E-05 37922.5006 + 2529 -263.563199 0.766E-04 0.266156 0.691E-03 0.004475 0.923E-05 37930.4647 + 2540 -263.563201 0.764E-04 0.266185 0.689E-03 0.004475 0.920E-05 37947.2851 + 2545 -263.563200 0.764E-04 0.266179 0.689E-03 0.004475 0.920E-05 37956.6255 + 2574 -263.563195 0.758E-04 0.266127 0.684E-03 0.004475 0.913E-05 38000.7536 + 2601 -263.563175 0.749E-04 0.265957 0.675E-03 0.004472 0.902E-05 38024.1661 + 2624 -263.563166 0.745E-04 0.265843 0.672E-03 0.004471 0.897E-05 38072.1659 + 2638 -263.563167 0.742E-04 0.265866 0.669E-03 0.004471 0.894E-05 38079.1098 + 2646 -263.563164 0.742E-04 0.265845 0.669E-03 0.004471 0.893E-05 38088.9159 + 2652 -263.563160 0.740E-04 0.265806 0.668E-03 0.004471 0.892E-05 38115.2487 + 2671 -263.563169 0.742E-04 0.265869 0.668E-03 0.004472 0.893E-05 38120.9475 + 2704 -263.563173 0.737E-04 0.265872 0.664E-03 0.004473 0.888E-05 38166.5168 + 2705 -263.563175 0.737E-04 0.265889 0.664E-03 0.004473 0.888E-05 38175.2418 + 2722 -263.563172 0.734E-04 0.265864 0.662E-03 0.004473 0.884E-05 38192.8898 + 2754 -263.563166 0.730E-04 0.265815 0.657E-03 0.004472 0.879E-05 38236.2823 + 2757 -263.563164 0.729E-04 0.265795 0.657E-03 0.004472 0.879E-05 38239.6302 + 2762 -263.563167 0.729E-04 0.265815 0.656E-03 0.004472 0.878E-05 38248.0594 + 2770 -263.563166 0.727E-04 0.265808 0.655E-03 0.004472 0.876E-05 38265.6640 + 2784 -263.563160 0.726E-04 0.265757 0.654E-03 0.004471 0.875E-05 38275.1920 + 2787 -263.563162 0.726E-04 0.265782 0.653E-03 0.004471 0.874E-05 38279.3730 + 2792 -263.563158 0.725E-04 0.265747 0.653E-03 0.004471 0.874E-05 38308.1592 + 2827 -263.563162 0.721E-04 0.265793 0.649E-03 0.004471 0.869E-05 38334.1940 + 2834 -263.563160 0.720E-04 0.265777 0.648E-03 0.004471 0.867E-05 38348.7980 + 2847 -263.563159 0.717E-04 0.265777 0.646E-03 0.004471 0.864E-05 38356.7367 + 2878 -263.563155 0.713E-04 0.265726 0.642E-03 0.004470 0.859E-05 38422.1019 + 2886 -263.563160 0.712E-04 0.265771 0.641E-03 0.004471 0.857E-05 38428.2618 + 2899 -263.563154 0.710E-04 0.265731 0.640E-03 0.004470 0.855E-05 38439.3939 + 2906 -263.563152 0.710E-04 0.265709 0.640E-03 0.004470 0.854E-05 38469.0124 + 2931 -263.563161 0.707E-04 0.265798 0.637E-03 0.004471 0.850E-05 38485.6855 + 2949 -263.563167 0.704E-04 0.265831 0.635E-03 0.004472 0.847E-05 38499.8663 + 2960 -263.563173 0.704E-04 0.265890 0.634E-03 0.004472 0.847E-05 38518.8599 + 2966 -263.563173 0.703E-04 0.265888 0.634E-03 0.004472 0.846E-05 38524.8561 + 3015 -263.563184 0.691E-04 0.265976 0.624E-03 0.004474 0.831E-05 38589.5897 + 3020 -263.563179 0.691E-04 0.265933 0.624E-03 0.004473 0.831E-05 38598.8508 + 3029 -263.563182 0.690E-04 0.265947 0.622E-03 0.004474 0.829E-05 38618.3941 + 3040 -263.563180 0.689E-04 0.265927 0.622E-03 0.004474 0.828E-05 38637.8650 + 3053 -263.563179 0.687E-04 0.265923 0.620E-03 0.004474 0.826E-05 38638.9600 + 3066 -263.563182 0.684E-04 0.265947 0.618E-03 0.004474 0.823E-05 38659.5354 + 3077 -263.563184 0.684E-04 0.265955 0.617E-03 0.004474 0.822E-05 38673.4544 + 3090 -263.563181 0.681E-04 0.265932 0.615E-03 0.004474 0.820E-05 38689.9297 + 3095 -263.563178 0.681E-04 0.265908 0.614E-03 0.004474 0.819E-05 38705.4330 + 3140 -263.563166 0.675E-04 0.265784 0.609E-03 0.004472 0.812E-05 38756.2786 + 3141 -263.563164 0.675E-04 0.265766 0.609E-03 0.004472 0.812E-05 38762.7286 + 3148 -263.563162 0.675E-04 0.265742 0.609E-03 0.004472 0.812E-05 38782.8812 + 3161 -263.563166 0.673E-04 0.265764 0.607E-03 0.004472 0.809E-05 38806.6981 + 3176 -263.563175 0.672E-04 0.265864 0.606E-03 0.004473 0.808E-05 38815.2494 + 3194 -263.563176 0.670E-04 0.265864 0.605E-03 0.004473 0.806E-05 38831.9486 + 3195 -263.563176 0.670E-04 0.265866 0.605E-03 0.004473 0.806E-05 38915.2667 + 3270 -263.563185 0.661E-04 0.265965 0.596E-03 0.004474 0.795E-05 38916.3220 + 3300 -263.563190 0.657E-04 0.265989 0.592E-03 0.004475 0.790E-05 38921.1373 + 3307 -263.563189 0.656E-04 0.265986 0.591E-03 0.004475 0.789E-05 38922.7764 + 3312 -263.563186 0.655E-04 0.265960 0.591E-03 0.004475 0.789E-05 38928.1541 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.473874830247321E-003 + ------- + +.. >>>>> [ RES MEM : 25.806747 GB ] [ VIRT MEM : 37.851170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42690.744054 s ] [ CPU TIME: 4970012.161684 s ] <<<<< .. + +* Number of generators 41942885 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.806759 GB ] [ VIRT MEM : 37.851170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42691.676382 s ] [ CPU TIME: 4970013.093727 s ] <<<<< .. + +* Number of selectors 41942885 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9625714324858629 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.52960175 +# PT2 -0.03357918 0.00006543 +# rPT2 -0.03342962 0.00006514 +# +# E+PT2 -263.56318093 0.00006543 +# E+rPT2 -263.56303137 0.00006514 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 2.553189035374960E-003 + E = -263.529601749895 + Variance = 0.265920115817592 +/- 5.900468034552341E-004 + PT norm = 6.688703035901146E-002 +/- 5.887963646618798E-005 + PT2 = -3.357918163717834E-002 +/- 6.542650381351626E-005 + rPT2 = -3.342962169409644E-002 +/- 6.513509754006606E-005 + E+PT2 = -263.563180931532 +/- 6.542650381351626E-005 + E+rPT2 = -263.563031371589 +/- 6.513509754006606E-005 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 27.373119 GB ] [ VIRT MEM : 37.854904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42710.487920 s ] [ CPU TIME: 4972083.178190 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 = 208.270293273480 + Ven = -1030.62794035984 + Vee = 295.423270125401 + Vecp = 0.000000000000000E+000 + T = 263.404775211069 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.373188 GB ] [ VIRT MEM : 37.854904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42839.180455 s ] [ CPU TIME: 4988555.013084 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.373196 GB ] [ VIRT MEM : 37.854904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42839.207408 s ] [ CPU TIME: 4988558.432168 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.373196 GB ] [ VIRT MEM : 37.854904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42839.220133 s ] [ CPU TIME: 4988560.041966 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 27.373199 GB ] [ VIRT MEM : 37.854904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42839.263655 s ] [ CPU TIME: 4988565.548231 s ] <<<<< .. + +* Number of unique alpha determinants 3258148 +* Number of unique beta determinants 3257869 +* Saved determinants 83886080 + +.. >>>>> [ RES MEM : 40.995213 GB ] [ VIRT MEM : 51.458324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47281.809291 s ] [ CPU TIME: 5001169.367881 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 134.6019474752247 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5296017499 0.002553 0.106E-02 + 1 -263.5368695908 0.002125 0.723E-04 + 2 -263.5370237172 0.002139 0.614E-05 + 3 -263.5370462842 0.002158 0.149E-05 + 4 -263.5370537248 0.002161 0.475E-06 + 5 -263.5370558710 0.002159 0.149E-06 + 6 -263.5370564272 0.002159 0.436E-07 + 7 -263.5370566116 0.002160 0.139E-07 + 8 -263.5370566701 0.002161 0.417E-08 + 9 -263.5370566875 0.002161 0.118E-08 diff --git a/output/pyridazine_opt.fci3.out b/output/pyridazine_opt.fci3.out new file mode 100644 index 0000000..b8beb24 --- /dev/null +++ b/output/pyridazine_opt.fci3.out @@ -0,0 +1,679 @@ +Master : irene5295 +Slaves : irene5303,irene5618,irene5574,irene6241,irene6255,irene6245,irene6246,irene6249,irene6247 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 pyridazine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 26/06/2021 19:03:53 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : pyridazine_opt + + +Task server running : tcp://10.131.9.36:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000285 s ] [ CPU TIME: 0.043662 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045155 s ] [ CPU TIME: 0.297873 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019024 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050165 s ] [ CPU TIME: 0.931270 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019024 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060464 s ] [ CPU TIME: 2.239356 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019024 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.069482 s ] [ CPU TIME: 3.385177 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019260 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.073912 s ] [ CPU TIME: 3.942774 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019260 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.074578 s ] [ CPU TIME: 4.030947 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087802 s ] [ CPU TIME: 5.688479 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088649 s ] [ CPU TIME: 5.799426 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094193 s ] [ CPU TIME: 6.464903 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.098930 s ] [ CPU TIME: 7.015219 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100309 s ] [ CPU TIME: 7.191078 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019592 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.104451 s ] [ CPU TIME: 7.707214 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022068 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.177180 s ] [ CPU TIME: 13.085594 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022297 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.184647 s ] [ CPU TIME: 14.038666 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022354 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.200151 s ] [ CPU TIME: 16.008624 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022366 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.210153 s ] [ CPU TIME: 17.279775 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022388 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.220471 s ] [ CPU TIME: 18.591126 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.688729 -1.225325 +C 6.000000 0.000000 -0.688729 -1.225325 +C 6.000000 0.000000 1.319090 0.018592 +C 6.000000 0.000000 -1.319090 0.018592 +N 7.000000 0.000000 0.667971 1.180619 +N 7.000000 0.000000 -0.667971 1.180619 +H 1.000000 0.000000 2.396137 0.102130 +H 1.000000 0.000000 -2.396137 0.102130 +H 1.000000 0.000000 1.264794 -2.137705 +H 1.000000 0.000000 -1.264794 -2.137705 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0790 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 113.952541351318 MB + Number of AO integrals : 9789809 + cpu time : 360.295230000000 s + wall time : 3.10808181762695 s ( x 115.922054547164 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.162369 GB ] [ VIRT MEM : 8.992683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.179639 s ] [ CPU TIME: 363.740057 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.090637 GB ] [ VIRT MEM : 12.730949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.265188 s ] [ CPU TIME: 371.875398 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.090637 GB ] [ VIRT MEM : 12.730949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.266017 s ] [ CPU TIME: 371.984710 s ] <<<<< .. + + 45.45454 % in 3.93135309219360 s 284.341464996338 MB + Molecular integrals provided: + Size of MO map 284.339595794678 MB + Number of MO integrals: 14904911 + cpu time : 466.914517000000 s + wall time : 4.89308285713196 s ( x 95.4233824835899 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.181248 GB ] [ VIRT MEM : 10.041122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.073165 s ] [ CPU TIME: 830.901388 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.181248 GB ] [ VIRT MEM : 10.041122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.074653 s ] [ CPU TIME: 831.091332 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.181248 GB ] [ VIRT MEM : 10.041122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.120988 s ] [ CPU TIME: 836.975878 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.181248 GB ] [ VIRT MEM : 10.041122 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.122129 s ] [ CPU TIME: 837.115494 s ] <<<<< .. + +* Dimension of the psi arrays 83886080 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 6.185081 GB ] [ VIRT MEM : 15.042107 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 284.941861 s ] [ CPU TIME: 4109.464711 s ] <<<<< .. + + Read psi_coef 83886080 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 7.435261 GB ] [ VIRT MEM : 16.293091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 353.354340 s ] [ CPU TIME: 4958.495282 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 7.435261 GB ] [ VIRT MEM : 16.293091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 353.358624 s ] [ CPU TIME: 4958.495617 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.435261 GB ] [ VIRT MEM : 16.293091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 353.359308 s ] [ CPU TIME: 4958.495899 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 3258148 +* Number of unique beta determinants 3257869 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 21.043194 GB ] [ VIRT MEM : 35.810131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 449.691653 s ] [ CPU TIME: 9283.955578 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 21.043194 GB ] [ VIRT MEM : 35.810131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 449.694871 s ] [ CPU TIME: 9284.290968 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 21.043194 GB ] [ VIRT MEM : 35.810131 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 449.715438 s ] [ CPU TIME: 9286.409893 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 21.054459 GB ] [ VIRT MEM : 35.865616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.034770 s ] [ CPU TIME: 9324.338239 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 21.054459 GB ] [ VIRT MEM : 35.865616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.035777 s ] [ CPU TIME: 9324.338560 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 21.056404 GB ] [ VIRT MEM : 35.865616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 450.143250 s ] [ CPU TIME: 9338.047026 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 20.494453 GB ] [ VIRT MEM : 30.382286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5002.537158 s ] [ CPU TIME: 15421.856255 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 20.494453 GB ] [ VIRT MEM : 30.382286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5002.537333 s ] [ CPU TIME: 15421.856398 s ] <<<<< .. + +* Nuclear repulsion energy 208.2702932734800 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 20.494453 GB ] [ VIRT MEM : 30.382286 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5002.556701 s ] [ CPU TIME: 15421.856805 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 25.182426 GB ] [ VIRT MEM : 35.072247 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5007.150165 s ] [ CPU TIME: 15451.306379 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.184021 GB ] [ VIRT MEM : 35.072380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5007.310096 s ] [ CPU TIME: 15462.566839 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 27.635426 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5024.115207 s ] [ CPU TIME: 15624.341765 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.635426 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5024.185557 s ] [ CPU TIME: 15624.342236 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5024.201394 s ] [ CPU TIME: 15624.342706 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5024.222512 s ] [ CPU TIME: 15624.343149 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5024.246219 s ] [ CPU TIME: 15624.343515 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5024.263981 s ] [ CPU TIME: 15624.343926 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5024.282320 s ] [ CPU TIME: 15624.344254 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 27.635429 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5024.297179 s ] [ CPU TIME: 15624.344578 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 27.652000 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5024.325605 s ] [ CPU TIME: 15627.911170 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 27.652000 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5024.341307 s ] [ CPU TIME: 15629.908898 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 27.652000 GB ] [ VIRT MEM : 37.467331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5024.350918 s ] [ CPU TIME: 15631.129991 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 30.152058 GB ] [ VIRT MEM : 39.967823 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5025.119371 s ] [ CPU TIME: 15651.175036 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 30.772610 GB ] [ VIRT MEM : 40.593315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5026.080447 s ] [ CPU TIME: 15774.069724 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 30.772610 GB ] [ VIRT MEM : 40.593315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5026.135329 s ] [ CPU TIME: 15781.043069 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 30.772610 GB ] [ VIRT MEM : 40.593315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5026.158835 s ] [ CPU TIME: 15784.029440 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.772610 GB ] [ VIRT MEM : 40.593315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5026.159096 s ] [ CPU TIME: 15784.063559 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 134.6019474752247 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5296017499 0.002553 0.106E-02 + 1 -263.5369029136 0.002145 0.330E-04 + 2 -263.5370282737 0.002153 0.519E-05 + 3 -263.5370478525 0.002162 0.134E-05 + 4 -263.5370543624 0.002162 0.384E-06 + 5 -263.5370560519 0.002160 0.109E-06 + 6 -263.5370565059 0.002160 0.319E-07 + 7 -263.5370566427 0.002160 0.922E-08 + 8 -263.5370566807 0.002161 0.256E-08 + 9 -263.5370566906 0.002161 0.646E-09 + 10 -263.5370566932 0.002161 0.166E-09 + 11 -263.5370566938 0.002161 0.458E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 122.131279 GB ] [ VIRT MEM : 145.771313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50313.207778 s ] [ CPU TIME: 83374.007858 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.256336 GB ] [ VIRT MEM : 42.643852 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50321.309230 s ] [ CPU TIME: 83382.099752 s ] <<<<< .. + +* Energy of state 1 -263.5370566938479 +* S^2 of state 1 0.2160736412812149E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 27.125957 GB ] [ VIRT MEM : 39.518562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50809.845918 s ] [ CPU TIME: 87360.717824 s ] <<<<< .. + +* Number of generators 83885761 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 30.541821 GB ] [ VIRT MEM : 42.908707 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50812.863418 s ] [ CPU TIME: 87363.701924 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 31.170177 GB ] [ VIRT MEM : 43.534199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50814.028901 s ] [ CPU TIME: 87487.850430 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 31.170177 GB ] [ VIRT MEM : 43.534199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50814.042709 s ] [ CPU TIME: 87487.850953 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 31.150341 GB ] [ VIRT MEM : 43.482090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50865.497341 s ] [ CPU TIME: 88095.465867 s ] <<<<< .. + +* Number of selectors 83885761 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 42.416714 GB ] [ VIRT MEM : 54.733582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50871.535570 s ] [ CPU TIME: 88147.713577 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5370566938479 + +.. >>>>> [ RES MEM : 50.233139 GB ] [ VIRT MEM : 62.550816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50942.944952 s ] [ CPU TIME: 94795.071958 s ] <<<<< .. + +* Number of generators 83885761 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 50.233139 GB ] [ VIRT MEM : 62.550816 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50944.694846 s ] [ CPU TIME: 94796.821771 s ] <<<<< .. + +* Number of selectors 83885761 +* pt2_n_tasks_max 870 +* Number of tasks 84578291 +* Number of fragmented tasks 13620 +* Number of threads for PT2 128 +* Memory (Gb) 67.16106432851404 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 98 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 86.744499 GB ] [ VIRT MEM : 119.737011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51170.677415 s ] [ CPU TIME: 99836.821174 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 105.863861 GB ] [ VIRT MEM : 145.116718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51181.607120 s ] [ CPU TIME: 101061.447917 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 105.982098 GB ] [ VIRT MEM : 145.116718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51181.643397 s ] [ CPU TIME: 101066.092253 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 105.987385 GB ] [ VIRT MEM : 145.116718 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51181.645324 s ] [ CPU TIME: 101066.342898 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 106.069942 GB ] [ VIRT MEM : 145.125023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51181.675745 s ] [ CPU TIME: 101070.230843 s ] <<<<< .. + + 3 -263.564698 0.194E-02 0.219937 0.165E-01 0.003669 0.230E-03 8215.9675 + 4 -263.565421 0.152E-02 0.226266 0.130E-01 0.003750 0.178E-03 9770.2303 + 5 -263.566161 0.140E-02 0.232678 0.120E-01 0.003842 0.167E-03 11216.2062 + 6 -263.567131 0.152E-02 0.243513 0.150E-01 0.003924 0.160E-03 12672.7015 + 7 -263.565971 0.176E-02 0.234056 0.159E-01 0.003774 0.206E-03 13641.1518 + 8 -263.565836 0.152E-02 0.232411 0.138E-01 0.003760 0.178E-03 15016.1089 + 9 -263.566632 0.157E-02 0.238227 0.135E-01 0.003872 0.194E-03 16139.8890 + 10 -263.566752 0.140E-02 0.239924 0.122E-01 0.003878 0.173E-03 16301.2970 + 11 -263.566646 0.127E-02 0.238763 0.111E-01 0.003872 0.156E-03 16466.4201 + 12 -263.566491 0.117E-02 0.237476 0.102E-01 0.003852 0.144E-03 17213.0056 + 13 -263.566438 0.107E-02 0.236361 0.940E-02 0.003854 0.132E-03 17394.9916 + 14 -263.566151 0.103E-02 0.233546 0.915E-02 0.003824 0.126E-03 18144.8796 + 15 -263.565650 0.109E-02 0.229138 0.962E-02 0.003762 0.133E-03 18689.5965 + 17 -263.565269 0.992E-03 0.226109 0.876E-02 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-263.564963 0.495E-03 0.227236 0.453E-02 0.003620 0.587E-04 30958.4967 + 74 -263.565039 0.495E-03 0.228048 0.454E-02 0.003627 0.583E-04 31203.1635 + 75 -263.565006 0.489E-03 0.227776 0.449E-02 0.003623 0.577E-04 31231.8594 + 76 -263.564977 0.483E-03 0.227495 0.444E-02 0.003619 0.570E-04 31296.9125 + 77 -263.565031 0.480E-03 0.227988 0.441E-02 0.003626 0.567E-04 31481.4030 + 78 -263.565025 0.474E-03 0.227999 0.435E-02 0.003625 0.559E-04 31569.6093 + 79 -263.565014 0.468E-03 0.227886 0.430E-02 0.003623 0.553E-04 31636.0213 + 80 -263.565153 0.483E-03 0.229242 0.446E-02 0.003638 0.567E-04 31819.3677 + 81 -263.565279 0.492E-03 0.230394 0.454E-02 0.003652 0.576E-04 31915.1631 + 82 -263.565271 0.486E-03 0.230345 0.448E-02 0.003651 0.569E-04 32007.8528 + 84 -263.565326 0.479E-03 0.230921 0.440E-02 0.003657 0.562E-04 32183.0602 + 85 -263.565359 0.474E-03 0.231074 0.435E-02 0.003663 0.559E-04 32273.0406 + 86 -263.565346 0.469E-03 0.230970 0.430E-02 0.003661 0.552E-04 32409.6814 + 87 -263.565305 0.465E-03 0.230605 0.427E-02 0.003656 0.548E-04 32540.8650 + 89 -263.565363 0.456E-03 0.231407 0.421E-02 0.003659 0.536E-04 32660.6549 + 90 -263.565347 0.452E-03 0.231254 0.417E-02 0.003657 0.531E-04 32686.2977 + 91 -263.565341 0.446E-03 0.231243 0.412E-02 0.003656 0.525E-04 32880.5787 + 92 -263.565345 0.441E-03 0.231186 0.407E-02 0.003658 0.519E-04 32993.0308 + 93 -263.565392 0.439E-03 0.231579 0.405E-02 0.003664 0.517E-04 33083.3705 + 95 -263.565480 0.435E-03 0.232236 0.399E-02 0.003675 0.513E-04 33210.7420 + 96 -263.565474 0.430E-03 0.232155 0.395E-02 0.003675 0.508E-04 33268.2947 + 97 -263.565518 0.428E-03 0.232479 0.392E-02 0.003681 0.506E-04 33435.2456 + 100 -263.565541 0.417E-03 0.232556 0.382E-02 0.003685 0.493E-04 33595.8054 + 101 -263.565537 0.413E-03 0.232450 0.378E-02 0.003686 0.489E-04 33776.5034 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.688743166751466E-003 + ------- + +.. >>>>> [ RES MEM : 48.949089 GB ] [ VIRT MEM : 64.363651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85088.568321 s ] [ CPU TIME: 4384781.019932 s ] <<<<< .. + +* Number of generators 83885761 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 48.949100 GB ] [ VIRT MEM : 64.363651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85090.366881 s ] [ CPU TIME: 4384782.818287 s ] <<<<< .. + +* Number of selectors 83885761 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9683082655352258 + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.53705669 +# PT2 -0.02848671 0.00040488 +# rPT2 -0.02838202 0.00040339 +# +# E+PT2 -263.56554340 0.00040488 +# E+rPT2 -263.56543871 0.00040339 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 2.160736412812149E-003 + E = -263.537056693848 + Variance = 0.232317279867036 +/- 3.711912645747338E-003 + PT norm = 6.073502421792113E-002 +/- 3.947193617906823E-004 + PT2 = -2.848671050339101E-002 +/- 4.048818654079342E-004 + rPT2 = -2.838201653384317E-002 +/- 4.033938491035440E-004 + E+PT2 = -263.565543404351 +/- 4.048818654079342E-004 + E+rPT2 = -263.565438710382 +/- 4.033938491035440E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 52.077957 GB ] [ VIRT MEM : 64.367386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85125.074716 s ] [ CPU TIME: 4388419.503305 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 = 208.270293273480 + Ven = -1030.62467237908 + Vee = 295.400194033964 + Vecp = 0.000000000000000E+000 + T = 263.417128377786 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 52.078053 GB ] [ VIRT MEM : 64.367386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85558.446575 s ] [ CPU TIME: 4443892.460208 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 52.078068 GB ] [ VIRT MEM : 64.367386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85558.467329 s ] [ CPU TIME: 4443895.091087 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 52.078068 GB ] [ VIRT MEM : 64.367386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85558.485295 s ] [ CPU TIME: 4443897.364307 s ] <<<<< .. + +Wall time: 23:46:07 + diff --git a/output/pyridine.nofci3.out b/output/pyridine.nofci3.out new file mode 100644 index 0000000..f3fd285 --- /dev/null +++ b/output/pyridine.nofci3.out @@ -0,0 +1,680 @@ +Master : irene4450 +Slaves : irene4464,irene4459,irene4460,irene4451,irene4453,irene4461,irene4452,irene4468,irene4462,irene4467,irene4454,irene4469,irene4463,irene4455,irene4465,irene4456,irene4458,irene4457,irene4466 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 pyridine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 29/07/2021 16:06:16 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : pyridine + + +Task server running : tcp://10.131.2.129:41279 +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015133 GB ] [ VIRT MEM : 0.202271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000281 s ] [ CPU TIME: 0.046029 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 83886080 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.037827 s ] [ CPU TIME: 0.577983 s ] <<<<< .. + +* mo_num 109 +* N_int 2 +* Dimension of the psi arrays 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041482 s ] [ CPU TIME: 1.045527 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042311 s ] [ CPU TIME: 1.151403 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 8.645493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045044 s ] [ CPU TIME: 1.498807 s ] <<<<< .. + + Read mo_coef +Starting slaves + Read psi_det + Read psi_coef 83886080 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 6.271133 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 434.673453 s ] [ CPU TIME: 4966.406292 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 6.271133 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 434.674204 s ] [ CPU TIME: 4966.406589 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.271133 GB ] [ VIRT MEM : 14.897461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 434.675037 s ] [ CPU TIME: 4966.406833 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 2322159 +* Number of unique beta determinants 2322213 + MO map initialized: 17973010 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 18.779362 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.917082 s ] [ CPU TIME: 9075.983053 s ] <<<<< .. + +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 18.779362 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.918221 s ] [ CPU TIME: 9076.131674 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 18.781048 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.923579 s ] [ CPU TIME: 9076.810451 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 18.781048 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.937304 s ] [ CPU TIME: 9078.554217 s ] <<<<< .. + + AO map initialized : 22247785 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 18.781101 GB ] [ VIRT MEM : 32.422977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.943483 s ] [ CPU TIME: 9079.326969 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 18.781101 GB ] [ VIRT MEM : 32.422989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.944358 s ] [ CPU TIME: 9079.441230 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 18.781147 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.949291 s ] [ CPU TIME: 9080.046342 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 18.781147 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.950293 s ] [ CPU TIME: 9080.173544 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 18.781624 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.954913 s ] [ CPU TIME: 9080.704773 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 18.782539 GB ] [ VIRT MEM : 32.422993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.960042 s ] [ CPU TIME: 9081.324661 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 18.782539 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.961517 s ] [ CPU TIME: 9081.513189 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 18.782623 GB ] [ VIRT MEM : 32.423000 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 527.965675 s ] [ CPU TIME: 9082.034310 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 18.789833 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 528.036635 s ] [ CPU TIME: 9087.494402 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 18.790012 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 528.039824 s ] [ CPU TIME: 9087.904185 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 18.790070 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 528.044189 s ] [ CPU TIME: 9088.459634 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 18.790070 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 528.048046 s ] [ CPU TIME: 9088.950293 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.790070 GB ] [ VIRT MEM : 32.602840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 528.078285 s ] [ CPU TIME: 9092.788911 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.409999 +C 6.000000 0.000000 1.193268 -0.698884 +C 6.000000 0.000000 -1.193268 -0.698884 +C 6.000000 0.000000 1.139840 0.691474 +C 6.000000 0.000000 -1.139840 0.691474 +N 7.000000 0.000000 0.000000 1.390566 +H 1.000000 0.000000 0.000000 -2.490528 +H 1.000000 0.000000 2.147235 -1.204542 +H 1.000000 0.000000 -2.147235 -1.204542 +H 1.000000 0.000000 2.053520 1.271833 +H 1.000000 0.000000 -2.053520 1.271833 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0797 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 137.946691513062 MB + Number of AO integrals : 11682772 + cpu time : 401.733117000002 s + wall time : 3.50434303283691 s ( x 114.638639321443 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 18.937244 GB ] [ VIRT MEM : 32.778812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.443167 s ] [ CPU TIME: 9480.331471 s ] <<<<< .. + + Buffers : 44.88361 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 20.058781 GB ] [ VIRT MEM : 37.055660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.518881 s ] [ CPU TIME: 9489.258185 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 20.058781 GB ] [ VIRT MEM : 37.055660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.519648 s ] [ CPU TIME: 9489.359550 s ] <<<<< .. + + 15.65217 % in 2.87525796890259 s 171.429767608643 MB + Molecular integrals provided: + Size of MO map 171.425113677979 MB + Number of MO integrals: 9450492 + cpu time : 345.446409000000 s + wall time : 3.36093306541443 s ( x 102.782888643277 ) +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.603550 GB ] [ VIRT MEM : 35.193619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.012332 s ] [ CPU TIME: 9852.464351 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.603550 GB ] [ VIRT MEM : 35.193619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.013281 s ] [ CPU TIME: 9852.570230 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 20.603550 GB ] [ VIRT MEM : 35.193619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.023658 s ] [ CPU TIME: 9853.691610 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.611435 GB ] [ VIRT MEM : 35.249104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.142654 s ] [ CPU TIME: 9868.479307 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.611435 GB ] [ VIRT MEM : 35.249104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.143402 s ] [ CPU TIME: 9868.576228 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 20.611435 GB ] [ VIRT MEM : 35.249104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 535.185569 s ] [ CPU TIME: 9873.974012 s ] <<<<< .. + + Providing the one-electron integrals +* Target number of threads for 128 +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 20.139507 GB ] [ VIRT MEM : 29.826363 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2263.316537 s ] [ CPU TIME: 12467.319003 s ] <<<<< .. + +* Number of determinants 83886080 + Read psi_det + Read psi_coef 83886080 1 +* Number of unique alpha determinants 2322159 +* Number of unique beta determinants 2322213 +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 22.667179 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3977.887266 s ] [ CPU TIME: 22906.921906 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3977.887450 s ] [ CPU TIME: 22906.922058 s ] <<<<< .. + +* Nuclear repulsion energy 206.5219775698413 +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3977.915335 s ] [ CPU TIME: 22906.922748 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3977.930532 s ] [ CPU TIME: 22906.923081 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 22.667339 GB ] [ VIRT MEM : 32.330055 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3977.947098 s ] [ CPU TIME: 22906.923662 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 27.355511 GB ] [ VIRT MEM : 37.020020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3981.707171 s ] [ CPU TIME: 22935.118726 s ] <<<<< .. + +* Number of generators 83885986 +* Target maximum memory (GB) 240 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 30.793087 GB ] [ VIRT MEM : 40.458996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3983.756019 s ] [ CPU TIME: 22937.156855 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 31.417503 GB ] [ VIRT MEM : 41.084488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3984.475214 s ] [ CPU TIME: 23029.137537 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 31.417503 GB ] [ VIRT MEM : 41.084488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3984.484413 s ] [ CPU TIME: 23030.309017 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 31.417503 GB ] [ VIRT MEM : 41.084488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3984.484672 s ] [ CPU TIME: 23030.343427 s ] <<<<< .. + +* Number of selectors 83885986 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 42.667786 GB ] [ VIRT MEM : 52.335979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3989.604668 s ] [ CPU TIME: 23056.311555 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* Target number of threads for PT2 64 +* PT2 Energy denominator -247.5004308829621 + +.. >>>>> [ RES MEM : 44.250416 GB ] [ VIRT MEM : 53.902229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4054.042291 s ] [ CPU TIME: 30797.099854 s ] <<<<< .. + +* Number of generators 83885986 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 44.250416 GB ] [ VIRT MEM : 53.902229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4055.789087 s ] [ CPU TIME: 30798.846442 s ] <<<<< .. + +* Number of selectors 83885986 +* pt2_n_tasks_max 870 +* Number of tasks 85780747 +* Number of fragmented tasks 35682 +* Number of threads for PT2 64 +* Memory (Gb) 35.50037423603236 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== 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0.513533 0.265E-02 0.012063 0.663E-04 4732.4016 + 263 -247.577596 0.402E-03 0.513623 0.261E-02 0.012067 0.653E-04 4749.9424 + 266 -247.577611 0.400E-03 0.513695 0.259E-02 0.012069 0.650E-04 4768.6254 + 268 -247.577546 0.400E-03 0.513258 0.259E-02 0.012059 0.650E-04 4771.1862 + 269 -247.577535 0.399E-03 0.513180 0.258E-02 0.012057 0.647E-04 4794.9202 + 272 -247.577571 0.396E-03 0.513402 0.256E-02 0.012063 0.644E-04 4813.3913 + 277 -247.577480 0.392E-03 0.512793 0.254E-02 0.012049 0.637E-04 4820.9792 + 278 -247.577485 0.391E-03 0.512823 0.253E-02 0.012050 0.635E-04 4847.4592 + 283 -247.577460 0.394E-03 0.512700 0.255E-02 0.012045 0.639E-04 4855.6448 + 284 -247.577438 0.392E-03 0.512500 0.254E-02 0.012043 0.638E-04 4870.9613 + 288 -247.577456 0.390E-03 0.512645 0.253E-02 0.012045 0.634E-04 4905.9591 + 294 -247.577477 0.385E-03 0.512812 0.249E-02 0.012048 0.626E-04 4914.4885 + 296 -247.577492 0.385E-03 0.512967 0.249E-02 0.012049 0.625E-04 4920.9350 + 297 -247.577475 0.384E-03 0.512855 0.248E-02 0.012047 0.623E-04 5090.7094 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.205574191826722E-002 + ------- + +.. >>>>> [ RES MEM : 49.969360 GB ] [ VIRT MEM : 59.861958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9464.771603 s ] [ CPU TIME: 316489.485009 s ] <<<<< .. + +* Number of generators 83885986 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 49.969368 GB ] [ VIRT MEM : 59.861958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9466.495134 s ] [ CPU TIME: 316491.208360 s ] <<<<< .. + +* Number of selectors 83885986 +* pt2_n_tasks_max 870 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 49.974426 GB ] [ VIRT MEM : 59.865692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9511.874503 s ] [ CPU TIME: 321376.781457 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 49.974426 GB ] [ VIRT MEM : 59.865692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9511.887880 s ] [ CPU TIME: 321378.484430 s ] <<<<< .. + + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.50043088 +# PT2 -0.07709572 0.00038158 +# rPT2 -0.07617735 0.00037704 +# +# E+PT2 -247.57752661 0.00038158 +# E+rPT2 -247.57660823 0.00037704 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 6.961267921170239E-003 + E = -247.500430882962 + Variance = 0.513157527642437 +/- 2.467177302915850E-003 + PT norm = 0.109798642606670 +/- 2.822481415196119E-004 + PT2 = -7.709572450689872E-002 +/- 3.815830631137156E-004 + rPT2 = -7.617735003486094E-002 +/- 3.770375951728279E-004 + E+PT2 = -247.577526607469 +/- 3.815830631137156E-004 + E+rPT2 = -247.576608232997 +/- 3.770375951728279E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 49.974426 GB ] [ VIRT MEM : 59.865692 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9511.899536 s ] [ CPU TIME: 321379.964136 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 = 206.521977569841 + Ven = -988.949552976146 + Vee = 287.613615055780 + Vecp = 0.000000000000000E+000 + T = 247.313529467563 + + +Wall time: 2:42:53 + diff --git a/output/pyridine_opt.fci.out b/output/pyridine_opt.fci.out new file mode 100644 index 0000000..cee4f2e --- /dev/null +++ b/output/pyridine_opt.fci.out @@ -0,0 +1,7510 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 pyridine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 19/06/2021 03:29:35 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : pyridine_opt + + +Task server running : tcp://10.131.8.44:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000282 s ] [ CPU TIME: 0.039947 s ] <<<<< .. + +* mo_num 109 + MO map initialized: 17973010 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.134824 s ] [ CPU TIME: 0.275357 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019054 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.153323 s ] [ CPU TIME: 2.591293 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019054 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.169509 s ] [ CPU TIME: 4.647646 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019054 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.185928 s ] [ CPU TIME: 6.731342 s ] <<<<< .. + + AO map initialized : 22247785 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.200595 s ] [ CPU TIME: 8.589242 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.201499 s ] [ CPU TIME: 8.704416 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.209265 s ] [ CPU TIME: 9.658849 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019379 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.210130 s ] [ CPU TIME: 9.769554 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.229065 s ] [ CPU TIME: 12.119070 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.241098 s ] [ CPU TIME: 13.597958 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.245351 s ] [ CPU TIME: 14.138883 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.363079 s ] [ CPU TIME: 29.082279 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022171 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.489668 s ] [ CPU TIME: 40.481630 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022396 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.492515 s ] [ CPU TIME: 40.848613 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022442 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.616892 s ] [ CPU TIME: 56.642870 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022457 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.636782 s ] [ CPU TIME: 59.171425 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022480 GB ] [ VIRT MEM : 8.813515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.647233 s ] [ CPU TIME: 60.499162 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.409999 +C 6.000000 0.000000 1.193268 -0.698884 +C 6.000000 0.000000 -1.193268 -0.698884 +C 6.000000 0.000000 1.139840 0.691474 +C 6.000000 0.000000 -1.139840 0.691474 +N 7.000000 0.000000 0.000000 1.390566 +H 1.000000 0.000000 0.000000 -2.490528 +H 1.000000 0.000000 2.147235 -1.204542 +H 1.000000 0.000000 -2.147235 -1.204542 +H 1.000000 0.000000 2.053520 1.271833 +H 1.000000 0.000000 -2.053520 1.271833 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0797 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 137.946691513062 MB + Number of AO integrals : 11682772 + cpu time : 429.807775000000 s + wall time : 3.79026007652283 s ( x 113.397963813160 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.184341 GB ] [ VIRT MEM : 9.022968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.978827 s ] [ CPU TIME: 436.586679 s ] <<<<< .. + + Read mo_coef + Buffers : 44.88361 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.297939 GB ] [ VIRT MEM : 13.276379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.393972 s ] [ CPU TIME: 472.859175 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.297939 GB ] [ VIRT MEM : 13.276379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.394774 s ] [ CPU TIME: 472.967205 s ] <<<<< .. + + 10.43478 % in 4.04383492469788 s 342.811889648438 MB + Molecular integrals provided: + Size of MO map 342.814559936523 MB + Number of MO integrals: 17971085 + cpu time : 529.085059000000 s + wall time : 5.49885892868042 s ( x 96.2172454071242 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.258743 GB ] [ VIRT MEM : 10.112396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.565855 s ] [ CPU TIME: 977.140683 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.258743 GB ] [ VIRT MEM : 10.112396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.662065 s ] [ CPU TIME: 989.361663 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.258743 GB ] [ VIRT MEM : 10.112396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.790464 s ] [ CPU TIME: 990.066589 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.258743 GB ] [ VIRT MEM : 10.112396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.791240 s ] [ CPU TIME: 990.066916 s ] <<<<< .. + +* Dimension of the psi arrays 163840 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.263592 GB ] [ VIRT MEM : 10.117290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.796096 s ] [ CPU TIME: 990.070814 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.264832 GB ] [ VIRT MEM : 10.118523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.833384 s ] [ CPU TIME: 990.071920 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.264832 GB ] [ VIRT MEM : 10.118523 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.834251 s ] [ CPU TIME: 990.072213 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.468262 GB ] [ VIRT MEM : 12.013062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.161792 s ] [ CPU TIME: 1029.446827 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.468262 GB ] [ VIRT MEM : 12.013062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.162907 s ] [ CPU TIME: 1029.546774 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.468262 GB ] [ VIRT MEM : 12.013062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.350315 s ] [ CPU TIME: 1035.015375 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.480862 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.595103 s ] [ CPU TIME: 1066.012601 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.480862 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.596226 s ] [ CPU TIME: 1066.159038 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 2.482151 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.761715 s ] [ CPU TIME: 1087.341444 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 2.482151 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.762940 s ] [ CPU TIME: 1087.496462 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.482151 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.763200 s ] [ CPU TIME: 1087.531895 s ] <<<<< .. + +* Nuclear repulsion energy 206.5219775698413 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.482151 GB ] [ VIRT MEM : 12.068546 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.764282 s ] [ CPU TIME: 1087.667623 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.491302 GB ] [ VIRT MEM : 12.077137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.088225 s ] [ CPU TIME: 1121.637401 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.077271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.929263 s ] [ CPU TIME: 1176.517703 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.930299 s ] [ CPU TIME: 1176.650747 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.931122 s ] [ CPU TIME: 1176.755510 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.932058 s ] [ CPU TIME: 1176.874792 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.932879 s ] [ CPU TIME: 1176.975684 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.933673 s ] [ CPU TIME: 1177.081034 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.934403 s ] [ CPU TIME: 1177.174052 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.939030 s ] [ CPU TIME: 1177.761856 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.941975 s ] [ CPU TIME: 1178.135507 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.491890 GB ] [ VIRT MEM : 12.082165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.946111 s ] [ CPU TIME: 1178.660890 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 2.525555 GB ] [ VIRT MEM : 12.134937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.961280 s ] [ CPU TIME: 1180.474031 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.525555 GB ] [ VIRT MEM : 12.134937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.965910 s ] [ CPU TIME: 1181.061385 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.525555 GB ] [ VIRT MEM : 12.134937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.967022 s ] [ CPU TIME: 1181.204214 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.526039 GB ] [ VIRT MEM : 12.134937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.975611 s ] [ CPU TIME: 1182.296611 s ] <<<<< .. + +* Energy of state 1 -246.7118870056129 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.526131 GB ] [ VIRT MEM : 12.135124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.943197 s ] [ CPU TIME: 1302.553011 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.526131 GB ] [ VIRT MEM : 12.135124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.947145 s ] [ CPU TIME: 1302.553436 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.526131 GB ] [ VIRT MEM : 12.135124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.950937 s ] [ CPU TIME: 1303.016240 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.526131 GB ] [ VIRT MEM : 12.135124 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.952005 s ] [ CPU TIME: 1303.154966 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 2.526306 GB ] [ VIRT MEM : 12.142475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.952562 s ] [ CPU TIME: 1303.227688 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 2.526306 GB ] [ VIRT MEM : 12.147461 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.953792 s ] [ CPU TIME: 1303.383004 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7118870056129 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 103 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.531990 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.488215 s ] [ CPU TIME: 1329.801817 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.532074 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.711218 s ] [ CPU TIME: 1329.962043 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.532074 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.712397 s ] [ CPU TIME: 1329.962297 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.532074 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.713257 s ] [ CPU TIME: 1329.962538 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.532074 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.715761 s ] [ CPU TIME: 1329.962777 s ] <<<<< .. + + Overlap of perturbed states: + 0.469926399278021 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4838008385928854E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.71188701 +# PT2 -1.00678403 0.00000000 +# rPT2 -0.68492139 0.00000000 +# +# E+PT2 -247.71867103 0.00000000 +# E+rPT2 -247.39680839 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -246.711887005613 + Variance = 2.60839234762463 +/- 0.000000000000000E+000 + PT norm = 0.685511779095021 +/- 0.000000000000000E+000 + PT2 = -1.00678402626035 +/- 0.000000000000000E+000 + rPT2 = -0.684921385693084 +/- 0.000000000000000E+000 + E+PT2 = -247.718671031873 +/- 0.000000000000000E+000 + E+rPT2 = -247.396808391306 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.532288 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.211470 s ] [ CPU TIME: 1330.459933 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 = 206.521977569841 + Ven = -988.675705489186 + Vee = 288.767258021308 + Vecp = 0.000000000000000E+000 + T = 246.674582892423 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.540276 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.705205 s ] [ CPU TIME: 1412.315032 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.540279 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.858689 s ] [ CPU TIME: 1431.123131 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.540279 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.168102 s ] [ CPU TIME: 1465.155962 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.540279 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.660516 s ] [ CPU TIME: 1551.211732 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.540764 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.681926 s ] [ CPU TIME: 1553.885318 s ] <<<<< .. + +* Energy of state 1 -246.7688641660027 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.540985 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.209935 s ] [ CPU TIME: 1724.952939 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 : 2.540985 GB ] [ VIRT MEM : 12.153339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.210582 s ] [ CPU TIME: 1725.016386 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.7688641660027 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.384565745416529 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7759579661123131E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.76886417 +# PT2 -0.88349642 0.00000000 +# rPT2 -0.63810362 0.00000000 +# +# E+PT2 -247.65236058 0.00000000 +# E+rPT2 -247.40696779 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -246.768864166003 + Variance = 2.42673949460316 +/- 0.000000000000000E+000 + PT norm = 0.620133651253122 +/- 0.000000000000000E+000 + PT2 = -0.883496417279657 +/- 0.000000000000000E+000 + rPT2 = -0.638103622167735 +/- 0.000000000000000E+000 + E+PT2 = -247.652360583282 +/- 0.000000000000000E+000 + E+rPT2 = -247.406967788170 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.781448473581 + Vee = 288.702739545202 + Vecp = 0.000000000000000E+000 + T = 246.787867192535 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6849 -247.54543549 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.552143 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.487099 s ] [ CPU TIME: 1853.701989 s ] <<<<< .. + +* Energy of state 1 -246.8276799640138 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.552311 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.736632 s ] [ CPU TIME: 2011.542838 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 : 2.552311 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.737381 s ] [ CPU TIME: 2011.617956 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.8276799640138 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.312735211787235 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1595567129430507 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.82767996 +# PT2 -0.77786580 0.00000000 +# rPT2 -0.59255347 0.00000000 +# +# E+PT2 -247.60554577 0.00000000 +# E+rPT2 -247.42023343 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -246.827679964014 + Variance = 2.28091991390394 +/- 0.000000000000000E+000 + PT norm = 0.559227334620935 +/- 0.000000000000000E+000 + PT2 = -0.777865804165007 +/- 0.000000000000000E+000 + rPT2 = -0.592553469412902 +/- 0.000000000000000E+000 + E+PT2 = -247.605545768179 +/- 0.000000000000000E+000 + E+rPT2 = -247.420233433427 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.839105028315 + Vee = 288.624140363044 + Vecp = 0.000000000000000E+000 + T = 246.865307131416 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6381 -247.59280375 + -0.6849 -247.56982877 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.554451 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.392124 s ] [ CPU TIME: 2190.894110 s ] <<<<< .. + +* Energy of state 1 -246.9009523260360 +* S^2 of state 1 0.1950827113816243E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.554462 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.482895 s ] [ CPU TIME: 2259.220425 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 16 +* Number of unique alpha determinants 16 + +.. >>>>> [ RES MEM : 2.554462 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.483405 s ] [ CPU TIME: 2259.290864 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.9009523260360 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.241692649327677 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2605706312591017 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.90095233 +# PT2 -0.65456888 0.00000000 +# rPT2 -0.52715854 0.00000000 +# +# E+PT2 -247.55552121 0.00000000 +# E+rPT2 -247.42811087 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.950827113816243E-002 + E = -246.900952326036 + Variance = 2.07370230378735 +/- 0.000000000000000E+000 + PT norm = 0.491622466256046 +/- 0.000000000000000E+000 + PT2 = -0.654568883889218 +/- 0.000000000000000E+000 + rPT2 = -0.527158539791339 +/- 0.000000000000000E+000 + E+PT2 = -247.555521209925 +/- 0.000000000000000E+000 + E+rPT2 = -247.428110865827 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.915301345631 + Vee = 288.530335653851 + Vecp = 0.000000000000000E+000 + T = 246.962035795902 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5926 -247.49161205 + -0.6381 -247.52724400 + -0.6849 -247.53728520 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.557491 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.058914 s ] [ CPU TIME: 2429.054814 s ] <<<<< .. + +* Energy of state 1 -246.9424432795269 +* S^2 of state 1 0.2084397853019132E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.557610 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.297984 s ] [ CPU TIME: 2598.744480 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 24 +* Number of unique alpha determinants 24 + +.. >>>>> [ RES MEM : 2.557610 GB ] [ VIRT MEM : 12.164864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.298816 s ] [ CPU TIME: 2598.825262 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.9424432795269 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.211281029716389 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3157549433160348 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.94244328 +# PT2 -0.59652232 0.00000000 +# rPT2 -0.49247227 0.00000000 +# +# E+PT2 -247.53896560 0.00000000 +# E+rPT2 -247.43491555 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 2.084397853019132E-002 + E = -246.942443279527 + Variance = 1.96699415790547 +/- 0.000000000000000E+000 + PT norm = 0.459653162413128 +/- 0.000000000000000E+000 + PT2 = -0.596522323441347 +/- 0.000000000000000E+000 + rPT2 = -0.492472274234343 +/- 0.000000000000000E+000 + E+PT2 = -247.538965602968 +/- 0.000000000000000E+000 + E+rPT2 = -247.434915553761 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.896256675514 + Vee = 288.453118048198 + Vecp = 0.000000000000000E+000 + T = 246.978717777948 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5272 -247.53152786 + -0.5926 -247.50476258 + -0.6381 -247.52431299 + -0.6849 -247.53199056 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.558388 GB ] [ VIRT MEM : 12.168133 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50.824425 s ] [ CPU TIME: 2790.936752 s ] <<<<< .. + +* Energy of state 1 -246.9833507643146 +* S^2 of state 1 0.2687358949865332E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.558640 GB ] [ VIRT MEM : 12.168316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.555003 s ] [ CPU TIME: 2938.962634 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 56 +* Number of unique alpha determinants 56 + +.. >>>>> [ RES MEM : 2.558640 GB ] [ VIRT MEM : 12.168316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.555483 s ] [ CPU TIME: 2939.027534 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -246.9833507643146 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.186256688159195 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3670574132105955 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -246.98335076 +# PT2 -0.54854568 0.00000000 +# rPT2 -0.46241736 0.00000000 +# +# E+PT2 -247.53189644 0.00000000 +# E+rPT2 -247.44576812 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 2.687358949865332E-002 + E = -246.983350764315 + Variance = 1.85730986162760 +/- 0.000000000000000E+000 + PT norm = 0.431574661164433 +/- 0.000000000000000E+000 + PT2 = -0.548545680206600 +/- 0.000000000000000E+000 + rPT2 = -0.462417355098600 +/- 0.000000000000000E+000 + E+PT2 = -247.531896444521 +/- 0.000000000000000E+000 + E+rPT2 = -247.445768119413 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.894407114211 + Vee = 288.392571345493 + Vecp = 0.000000000000000E+000 + T = 246.996507434562 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4925 -247.61274294 + -0.5272 -247.57003610 + -0.5926 -247.52918275 + -0.6381 -247.53598315 + -0.6849 -247.53896029 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.565907 GB ] [ VIRT MEM : 12.184734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.750947 s ] [ CPU TIME: 3063.193713 s ] <<<<< .. + +* Energy of state 1 -247.0317499962398 +* S^2 of state 1 0.4833104272373440E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.565907 GB ] [ VIRT MEM : 12.184734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.865254 s ] [ CPU TIME: 3215.258788 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 76 +* Number of unique alpha determinants 77 + +.. >>>>> [ RES MEM : 2.565907 GB ] [ VIRT MEM : 12.184734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.866167 s ] [ CPU TIME: 3215.352178 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.0317499962398 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.153076930108806 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4301641802608844 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.03175000 +# PT2 -0.48354520 0.00000000 +# rPT2 -0.41935207 0.00000000 +# +# E+PT2 -247.51529520 0.00000000 +# E+rPT2 -247.45110207 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 4.833104272373440E-002 + E = -247.031749996240 + Variance = 1.73420885389483 +/- 0.000000000000000E+000 + PT norm = 0.391250469787329 +/- 0.000000000000000E+000 + PT2 = -0.483545202402476 +/- 0.000000000000000E+000 + rPT2 = -0.419352074242651 +/- 0.000000000000000E+000 + E+PT2 = -247.515295198642 +/- 0.000000000000000E+000 + E+rPT2 = -247.451102070482 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.893797258052 + Vee = 288.317141176417 + Vecp = 0.000000000000000E+000 + T = 247.022928515554 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4624 -247.50304190 + -0.4925 -247.54224516 + -0.5272 -247.54588601 + -0.5926 -247.52990147 + -0.6381 -247.53457235 + -0.6849 -247.53712790 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.577595 GB ] [ VIRT MEM : 12.188835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.999458 s ] [ CPU TIME: 3496.781940 s ] <<<<< .. + +* Energy of state 1 -247.0814997293503 +* S^2 of state 1 0.3121963808028589E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.577610 GB ] [ VIRT MEM : 12.188835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.786089 s ] [ CPU TIME: 3626.854054 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 137 +* Number of unique alpha determinants 138 + +.. >>>>> [ RES MEM : 2.577610 GB ] [ VIRT MEM : 12.188835 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.787042 s ] [ CPU TIME: 3626.955980 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.0814997293503 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.128784698554262 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4910843221617348 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.08149973 +# PT2 -0.42850471 0.00000000 +# rPT2 -0.37961598 0.00000000 +# +# E+PT2 -247.51000444 0.00000000 +# E+rPT2 -247.46111571 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 3.121963808028589E-002 + E = -247.081499729350 + Variance = 1.60232234574830 +/- 0.000000000000000E+000 + PT norm = 0.358865850359521 +/- 0.000000000000000E+000 + PT2 = -0.428504713749449 +/- 0.000000000000000E+000 + rPT2 = -0.379615983719725 +/- 0.000000000000000E+000 + E+PT2 = -247.510004443100 +/- 0.000000000000000E+000 + E+rPT2 = -247.461115713070 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.886899983992 + Vee = 288.243203919189 + Vecp = 0.000000000000000E+000 + T = 247.040218765611 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4194 -247.55678035 + -0.4624 -247.53023610 + -0.4925 -247.54355333 + -0.5272 -247.54536373 + -0.5926 -247.53469228 + -0.6381 -247.53690405 + -0.6849 -247.53837639 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.589230 GB ] [ VIRT MEM : 12.195244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.161753 s ] [ CPU TIME: 4019.722744 s ] <<<<< .. + +* Energy of state 1 -247.1325590086847 +* S^2 of state 1 0.2676255523381367E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.589291 GB ] [ VIRT MEM : 12.195244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.754100 s ] [ CPU TIME: 4172.785875 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 242 +* Number of unique alpha determinants 240 + +.. >>>>> [ RES MEM : 2.589355 GB ] [ VIRT MEM : 12.195244 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.755013 s ] [ CPU TIME: 4172.904387 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.1325590086847 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.106658324972176 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5510659112026202 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.13255901 +# PT2 -0.37628621 0.00000000 +# rPT2 -0.34002022 0.00000000 +# +# E+PT2 -247.50884521 0.00000000 +# E+rPT2 -247.47257923 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.676255523381367E-002 + E = -247.132559008685 + Variance = 1.47690147413858 +/- 0.000000000000000E+000 + PT norm = 0.326585861561973 +/- 0.000000000000000E+000 + PT2 = -0.376286206279599 +/- 0.000000000000000E+000 + rPT2 = -0.340020219238905 +/- 0.000000000000000E+000 + E+PT2 = -247.508845214964 +/- 0.000000000000000E+000 + E+rPT2 = -247.472579227924 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.883968163957 + Vee = 288.170978778776 + Vecp = 0.000000000000000E+000 + T = 247.058452806656 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3796 -247.57101973 + -0.4194 -247.56437920 + -0.4624 -247.54630694 + -0.4925 -247.55060046 + -0.5272 -247.55024574 + -0.5926 -247.54135045 + -0.6381 -247.54155455 + =========== =================== + +* Number of unique alpha determinants 420 +* Number of unique beta determinants 419 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.602032 GB ] [ VIRT MEM : 12.195251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.909084 s ] [ CPU TIME: 4669.575953 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.602032 GB ] [ VIRT MEM : 12.195251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.008045 s ] [ CPU TIME: 4682.151418 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.602032 GB ] [ VIRT MEM : 12.195251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.021368 s ] [ CPU TIME: 4683.843387 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.602032 GB ] [ VIRT MEM : 12.195251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.190115 s ] [ CPU TIME: 4694.294235 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.602032 GB ] [ VIRT MEM : 12.195251 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.190343 s ] [ CPU TIME: 4694.294418 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) 0.4141021519899368E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.1325590087 0.026763 0.181E-01 + 1 -247.1870560538 0.020354 0.180E-03 + 2 -247.1875403333 0.019962 0.407E-05 + 3 -247.1875512327 0.019810 0.856E-07 + 4 -247.1875514590 0.019797 0.168E-08 + 5 -247.1875514636 0.019798 0.275E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.603195 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.203043 s ] [ CPU TIME: 4695.788886 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.603195 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.203304 s ] [ CPU TIME: 4695.823415 s ] <<<<< .. + +* Energy of state 1 -247.1875514635628 +* S^2 of state 1 0.1979809396819596E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.603298 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.642247 s ] [ CPU TIME: 4825.236381 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 58 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.603298 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.648746 s ] [ CPU TIME: 4826.065244 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.1875514635628 + +.. >>>>> [ RES MEM : 2.603298 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.651362 s ] [ CPU TIME: 4826.398788 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 58 + +.. >>>>> [ RES MEM : 2.603298 GB ] [ VIRT MEM : 12.199162 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.657330 s ] [ CPU TIME: 4827.161775 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) 0.3595231324434280E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.509763 0.374E-03 1.336467 0.402E-03 0.086030 0.142E-03 1.8510 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.601400081306518E-002 + ------- + +.. >>>>> [ RES MEM : 2.618118 GB ] [ VIRT MEM : 12.212620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.193593 s ] [ CPU TIME: 5123.258246 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 58 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.618118 GB ] [ VIRT MEM : 12.212620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.199389 s ] [ CPU TIME: 5123.429734 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6143263649776439 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.18755146 +# PT2 -0.32205908 0.00020319 +# rPT2 -0.29655150 0.00018709 +# +# E+PT2 -247.50961054 0.00020319 +# E+rPT2 -247.48410296 0.00018709 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.979809396819596E-002 + E = -247.187551463563 + Variance = 1.33543727446152 +/- 2.207434280766925E-003 + PT norm = 0.293281436188971 +/- 1.029642334261447E-004 + PT2 = -0.322059079465718 +/- 2.031872120075292E-004 + rPT2 = -0.296551498622120 +/- 1.870944682622960E-004 + E+PT2 = -247.509610543028 +/- 2.031872120075292E-004 + E+rPT2 = -247.484102962185 +/- 1.870944682622960E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.882505886653 + Vee = 288.086665330957 + Vecp = 0.000000000000000E+000 + T = 247.086311522292 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3400 -247.56271997 + -0.3796 -247.56627510 + -0.4194 -247.56439253 + -0.4624 -247.55347859 + -0.4925 -247.55478398 + -0.5272 -247.55378660 + -0.5926 -247.54661606 + =========== =================== + +* Number of unique alpha determinants 736 +* Number of unique beta determinants 736 + +.. >>>>> [ RES MEM : 2.618431 GB ] [ VIRT MEM : 12.212620 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.590947 s ] [ CPU TIME: 5173.101943 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) 0.7592592388391495E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.1875514636 0.019798 0.171E-01 + 1 -247.2432288339 0.018883 0.291E-03 + 2 -247.2438259741 0.018917 0.334E-04 + 3 -247.2438587399 0.019046 0.104E-05 + 4 -247.2438608271 0.019047 0.248E-07 + 5 -247.2438608930 0.019048 0.744E-09 + 6 -247.2438608951 0.019048 0.215E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.610031 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.609652 s ] [ CPU TIME: 5175.497300 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.610031 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.609941 s ] [ CPU TIME: 5175.536600 s ] <<<<< .. + +* Energy of state 1 -247.2438608950812 +* S^2 of state 1 0.1904831790295985E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.610191 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.172071 s ] [ CPU TIME: 5246.148528 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 72 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.610191 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.177545 s ] [ CPU TIME: 5246.847804 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.2438608950812 + +.. >>>>> [ RES MEM : 2.610252 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.180164 s ] [ CPU TIME: 5247.183475 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 72 + +.. >>>>> [ RES MEM : 2.610252 GB ] [ VIRT MEM : 12.208961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.184751 s ] [ CPU TIME: 5247.768725 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) 0.6050636321306228E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.514294 0.489E-03 1.190032 0.312E-02 0.068066 0.802E-04 2.9791 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.806712911337437E-002 + ------- + +.. >>>>> [ RES MEM : 2.653214 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.824494 s ] [ CPU TIME: 5693.581616 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 72 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.653214 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.829642 s ] [ CPU TIME: 5693.716886 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6759435340404900 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.24386090 +# PT2 -0.27070643 0.00029217 +# rPT2 -0.25345451 0.00027355 +# +# E+PT2 -247.51456733 0.00029217 +# E+rPT2 -247.49731541 0.00027355 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.904831790295985E-002 + E = -247.243860895081 + Variance = 1.19288749884849 +/- 2.544438429820450E-003 + PT norm = 0.260896778656568 +/- 7.500262973967265E-005 + PT2 = -0.270706430905501 +/- 2.921715896283768E-004 + rPT2 = -0.253454510045843 +/- 2.735517100605041E-004 + E+PT2 = -247.514567325987 +/- 2.921715896283768E-004 + E+rPT2 = -247.497315405127 +/- 2.735517100605041E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.871915154176 + Vee = 287.996455209865 + Vecp = 0.000000000000000E+000 + T = 247.109621479389 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2966 -247.57501813 + -0.3400 -247.56943215 + -0.3796 -247.56914167 + -0.4194 -247.56725837 + -0.4624 -247.55956020 + -0.4925 -247.55940167 + -0.5272 -247.55800325 + =========== =================== + +* Number of unique alpha determinants 1253 +* Number of unique beta determinants 1253 + +.. >>>>> [ RES MEM : 2.655880 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.365252 s ] [ CPU TIME: 5742.766741 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) 0.1389210671186447E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.2438608951 0.019048 0.148E-01 + 1 -247.2946616953 0.015054 0.245E-03 + 2 -247.2952823094 0.014954 0.899E-05 + 3 -247.2953030341 0.014898 0.268E-06 + 4 -247.2953037612 0.014890 0.989E-08 + 5 -247.2953037883 0.014891 0.448E-09 + 6 -247.2953037895 0.014892 0.160E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.660076 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.401662 s ] [ CPU TIME: 5747.427215 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.660076 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.401982 s ] [ CPU TIME: 5747.469396 s ] <<<<< .. + +* Energy of state 1 -247.2953037895258 +* S^2 of state 1 0.1489159500980467E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.660286 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.807981 s ] [ CPU TIME: 5797.771861 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 84 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.660286 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.813058 s ] [ CPU TIME: 5798.422933 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -247.2953037895258 + +.. >>>>> [ RES MEM : 2.660488 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.820670 s ] [ CPU TIME: 5799.398561 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 84 + +.. >>>>> [ RES MEM : 2.660488 GB ] [ VIRT MEM : 12.268570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.824289 s ] [ CPU TIME: 5799.860451 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) 0.1096139863133430 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.521945 0.945E-03 1.068919 0.945E-03 0.053332 0.316E-03 5.1322 + 20 -247.521523 0.223E-03 1.064321 0.145E-02 0.053309 0.452E-04 6.3017 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.329964272065344E-002 + ------- + +.. >>>>> [ RES MEM : 2.753666 GB ] [ VIRT MEM : 12.346912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.859274 s ] [ CPU TIME: 6669.398563 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 84 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.753666 GB ] [ VIRT MEM : 12.346912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.863514 s ] [ CPU TIME: 6669.435748 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7298140063796674 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.29530379 +# PT2 -0.22621413 0.00016147 +# rPT2 -0.21476712 0.00015330 +# +# E+PT2 -247.52151792 0.00016147 +# E+rPT2 -247.51007091 0.00015330 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.489159500980467E-002 + E = -247.295303789526 + Variance = 1.06466893701848 +/- 1.045815593576490E-003 + PT norm = 0.230867153836689 +/- 7.360791492393895E-005 + PT2 = -0.226214128630363 +/- 1.614692326647383E-004 + rPT2 = -0.214767117974194 +/- 1.532984785294964E-004 + E+PT2 = -247.521517918156 +/- 1.614692326647383E-004 + E+rPT2 = -247.510070907500 +/- 1.532984785294964E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.855181617209 + Vee = 287.913915633461 + Vecp = 0.000000000000000E+000 + T = 247.123984624381 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2535 -247.58088112 + -0.2966 -247.57805317 + -0.3400 -247.57380245 + -0.3796 -247.57246855 + -0.4194 -247.57050911 + -0.4624 -247.56457792 + -0.4925 -247.56373646 + =========== =================== + +* Number of unique alpha determinants 2329 +* Number of unique beta determinants 2329 + +.. >>>>> [ RES MEM : 2.755054 GB ] [ VIRT MEM : 12.346912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.918120 s ] [ CPU TIME: 6810.539585 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) 0.2671159058809280E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.2953037895 0.014892 0.125E-01 + 1 -247.3393819853 0.012378 0.174E-03 + 2 -247.3399054989 0.012298 0.614E-05 + 3 -247.3399232521 0.012272 0.328E-06 + 4 -247.3399241877 0.012256 0.178E-07 + 5 -247.3399242390 0.012254 0.967E-09 + 6 -247.3399242418 0.012254 0.530E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.761471 GB ] [ VIRT MEM : 12.356701 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.982611 s ] [ CPU TIME: 6818.793418 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.759071 GB ] [ VIRT MEM : 12.351807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.983267 s ] [ CPU TIME: 6818.880653 s ] <<<<< .. + +* Energy of state 1 -247.3399242418268 +* S^2 of state 1 0.1225407470703942E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.759289 GB ] [ VIRT MEM : 12.351807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.516038 s ] [ CPU TIME: 6963.740942 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 94 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.759563 GB ] [ VIRT MEM : 12.351807 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.524538 s ] [ CPU TIME: 6964.495986 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -247.3399242418268 + +.. >>>>> [ RES MEM : 2.755375 GB ] [ VIRT MEM : 12.350426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.531109 s ] [ CPU TIME: 6965.338035 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 94 + +.. >>>>> [ RES MEM : 2.755375 GB ] [ VIRT MEM : 12.350426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.533608 s ] [ CPU TIME: 6965.657538 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10529 +* Number of fragmented tasks 289 +* Number of threads for PT2 128 +* Memory (Gb) 0.2078951328992844 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.529980 0.607E-03 0.958011 0.221E-02 0.041591 0.251E-03 5.0011 + 11 -247.529213 0.332E-03 0.951532 0.261E-02 0.041508 0.838E-04 6.0893 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.155875560308678E-002 + ------- + +.. >>>>> [ RES MEM : 2.989056 GB ] [ VIRT MEM : 12.593475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.533481 s ] [ CPU TIME: 7817.089109 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 94 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.989056 GB ] [ VIRT MEM : 12.593475 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.535787 s ] [ CPU TIME: 7817.116383 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7744565631584831 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.33992424 +# PT2 -0.18950291 0.00038248 +# rPT2 -0.18194165 0.00036722 +# +# E+PT2 -247.52942716 0.00038248 +# E+rPT2 -247.52186589 0.00036722 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.225407470703942E-002 + E = -247.339924241827 + Variance = 0.952363290911627 +/- 2.334845175567428E-003 + PT norm = 0.203859646823708 +/- 2.345074697976468E-004 + PT2 = -0.189502914431494 +/- 3.824829815560153E-004 + rPT2 = -0.181941646030105 +/- 3.672217044870875E-004 + E+PT2 = -247.529427156258 +/- 3.824829815560153E-004 + E+rPT2 = -247.521865887857 +/- 3.672217044870875E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.872739774856 + Vee = 287.862956698400 + Vecp = 0.000000000000000E+000 + T = 247.147881264789 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2148 -247.58724189 + -0.2535 -247.58406453 + -0.2966 -247.58116471 + -0.3400 -247.57749428 + -0.3796 -247.57576107 + -0.4194 -247.57376631 + -0.4624 -247.56889574 + =========== =================== + +* Number of unique alpha determinants 4242 +* Number of unique beta determinants 4242 + +.. >>>>> [ RES MEM : 2.990456 GB ] [ VIRT MEM : 12.589569 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.000266 s ] [ CPU TIME: 7921.953681 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) 0.5109606310725212E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.3399242418 0.012254 0.995E-02 + 1 -247.3767892867 0.008925 0.185E-03 + 2 -247.3773026014 0.008896 0.912E-05 + 3 -247.3773285090 0.008927 0.515E-06 + 4 -247.3773300872 0.008918 0.318E-07 + 5 -247.3773301816 0.008918 0.203E-08 + 6 -247.3773301876 0.008919 0.113E-09 + 7 -247.3773301879 0.008919 0.662E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.004913 GB ] [ VIRT MEM : 12.614979 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.146885 s ] [ CPU TIME: 7940.716521 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.996674 GB ] [ VIRT MEM : 12.599827 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117.148265 s ] [ CPU TIME: 7940.899260 s ] <<<<< .. + +* Energy of state 1 -247.3773301878882 +* S^2 of state 1 0.8918950376223566E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.997047 GB ] [ VIRT MEM : 12.595921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.479159 s ] [ CPU TIME: 8113.601035 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.997120 GB ] [ VIRT MEM : 12.595921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.487633 s ] [ CPU TIME: 8114.451466 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -247.3773301878882 + +.. >>>>> [ RES MEM : 2.990166 GB ] [ VIRT MEM : 12.586895 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.494982 s ] [ CPU TIME: 8115.392608 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.986454 GB ] [ VIRT MEM : 12.582989 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.497251 s ] [ CPU TIME: 8115.683554 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21120 +* Number of fragmented tasks 320 +* Number of threads for PT2 128 +* Memory (Gb) 0.4043906912207603 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.535779 0.126E-02 0.851507 0.100E-01 0.032252 0.164E-03 6.1795 + 9 -247.536109 0.408E-03 0.851307 0.293E-02 0.032371 0.679E-04 7.4947 + 14 -247.536196 0.316E-03 0.851942 0.205E-02 0.032382 0.588E-04 8.9189 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.237544822742972E-002 + ------- + +.. >>>>> [ RES MEM : 3.356674 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.413658 s ] [ CPU TIME: 9340.214700 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.356674 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.415324 s ] [ CPU TIME: 9340.234625 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8114708684857572 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.37733019 +# PT2 -0.15881687 0.00024697 +# rPT2 -0.15383635 0.00023922 +# +# E+PT2 -247.53614705 0.00024697 +# E+rPT2 -247.53116653 0.00023922 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 8.918950376223566E-003 + E = -247.377330187888 + Variance = 0.851512121388833 +/- 1.688919946120918E-003 + PT norm = 0.179931787706980 +/- 1.166641423338593E-004 + PT2 = -0.158816865648267 +/- 2.469658145115574E-004 + rPT2 = -0.153836345024431 +/- 2.392209296875408E-004 + E+PT2 = -247.536147053536 +/- 2.469658145115574E-004 + E+rPT2 = -247.531166532913 +/- 2.392209296875408E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.898418949557 + Vee = 287.821249109737 + Vecp = 0.000000000000000E+000 + T = 247.177862082090 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1819 -247.58207427 + -0.2148 -247.58463830 + -0.2535 -247.58377490 + -0.2966 -247.58194950 + -0.3400 -247.57917464 + -0.3796 -247.57758684 + -0.4194 -247.57580227 + =========== =================== + +* Number of unique alpha determinants 7893 +* Number of unique beta determinants 7893 + +.. >>>>> [ RES MEM : 3.359425 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.465760 s ] [ CPU TIME: 9482.452740 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) 0.9894644469022751E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.3773301879 0.008919 0.721E-02 + 1 -247.4058840283 0.006579 0.216E-03 + 2 -247.4063382176 0.006508 0.138E-04 + 3 -247.4063728799 0.006528 0.810E-06 + 4 -247.4063753761 0.006520 0.605E-07 + 5 -247.4063755561 0.006519 0.395E-08 + 6 -247.4063755685 0.006519 0.264E-09 + 7 -247.4063755692 0.006519 0.196E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.389149 GB ] [ VIRT MEM : 12.996941 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.822775 s ] [ CPU TIME: 9528.150571 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.372746 GB ] [ VIRT MEM : 12.966660 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.825401 s ] [ CPU TIME: 9528.490471 s ] <<<<< .. + +* Energy of state 1 -247.4063755692464 +* S^2 of state 1 0.6519471222060817E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.351696 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.071952 s ] [ CPU TIME: 9701.709535 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.352188 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.088716 s ] [ CPU TIME: 9703.440083 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -247.4063755692464 + +.. >>>>> [ RES MEM : 3.354206 GB ] [ VIRT MEM : 12.950371 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.100996 s ] [ CPU TIME: 9705.010640 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.350475 GB ] [ VIRT MEM : 12.946636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 140.103466 s ] [ CPU TIME: 9705.327547 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 46695 +* Number of fragmented tasks 4778 +* Number of threads for PT2 128 +* Memory (Gb) 0.7973814502358436 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.542519 0.230E-02 0.770134 0.140E-01 0.026036 0.377E-03 7.3838 + 8 -247.542852 0.752E-03 0.773227 0.495E-02 0.026094 0.132E-03 9.1050 + 10 -247.542634 0.604E-03 0.772128 0.352E-02 0.026054 0.116E-03 10.1459 + 13 -247.542662 0.516E-03 0.772211 0.323E-02 0.026058 0.931E-04 11.3075 + 15 -247.542843 0.524E-03 0.773270 0.367E-02 0.026089 0.863E-04 12.4251 + 19 -247.542468 0.408E-03 0.771122 0.255E-02 0.026024 0.728E-04 13.8363 + 22 -247.542325 0.414E-03 0.770484 0.265E-02 0.025997 0.725E-04 15.4249 + 27 -247.542434 0.398E-03 0.771716 0.262E-02 0.026000 0.655E-04 16.9221 + 29 -247.542501 0.377E-03 0.771762 0.246E-02 0.026019 0.629E-04 17.9983 + 32 -247.542476 0.329E-03 0.772013 0.221E-02 0.026005 0.540E-04 19.4099 + 35 -247.542550 0.293E-03 0.772644 0.201E-02 0.026014 0.474E-04 20.4730 + 40 -247.542596 0.278E-03 0.772178 0.190E-02 0.026038 0.448E-04 21.8074 + 43 -247.542538 0.252E-03 0.771433 0.179E-02 0.026037 0.403E-04 23.1406 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.605153910203833E-002 + ------- + +.. >>>>> [ RES MEM : 3.826935 GB ] [ VIRT MEM : 13.405949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.342762 s ] [ CPU TIME: 12753.755990 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.826935 GB ] [ VIRT MEM : 13.405949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.344542 s ] [ CPU TIME: 12753.766618 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8388217732487752 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.40637557 +# PT2 -0.13627113 0.00024362 +# rPT2 -0.13281119 0.00023743 +# +# E+PT2 -247.54264669 0.00024362 +# E+rPT2 -247.53918676 0.00023743 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.519471222060817E-003 + E = -247.406375569246 + Variance = 0.772275540575610 +/- 1.683956151198491E-003 + PT norm = 0.161404891815702 +/- 1.209980580286536E-004 + PT2 = -0.136271125501393 +/- 2.436172907046888E-004 + rPT2 = -0.132811189602281 +/- 2.374318262003617E-004 + E+PT2 = -247.542646694748 +/- 2.436172907046888E-004 + E+rPT2 = -247.539186758849 +/- 2.374318262003617E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.896998355057 + Vee = 287.762937402409 + Vecp = 0.000000000000000E+000 + T = 247.205707813561 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1538 -247.58984873 + -0.1819 -247.58562216 + -0.2148 -247.58577611 + -0.2535 -247.58480058 + -0.2966 -247.58319055 + -0.3400 -247.58082361 + -0.3796 -247.57931463 + =========== =================== + +* Number of unique alpha determinants 14594 +* Number of unique beta determinants 14595 + +.. >>>>> [ RES MEM : 3.832367 GB ] [ VIRT MEM : 13.405949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167.561101 s ] [ CPU TIME: 12926.463733 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) 0.1914978474378586 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4063755692 0.006519 0.531E-02 + 1 -247.4293432875 0.005404 0.294E-03 + 2 -247.4297407553 0.005404 0.311E-04 + 3 -247.4297999331 0.005448 0.184E-05 + 4 -247.4298054908 0.005452 0.149E-06 + 5 -247.4298059193 0.005453 0.115E-07 + 6 -247.4298059540 0.005453 0.961E-09 + 7 -247.4298059568 0.005454 0.750E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.906898 GB ] [ VIRT MEM : 13.505081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.465582 s ] [ CPU TIME: 13041.499779 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.873955 GB ] [ VIRT MEM : 13.445503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168.470411 s ] [ CPU TIME: 13042.119631 s ] <<<<< .. + +* Energy of state 1 -247.4298059568290 +* S^2 of state 1 0.5453727456335124E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.835804 GB ] [ VIRT MEM : 13.405949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.417510 s ] [ CPU TIME: 13219.244035 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.835804 GB ] [ VIRT MEM : 13.405949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.445617 s ] [ CPU TIME: 13222.515951 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -247.4298059568290 + +.. >>>>> [ RES MEM : 3.847260 GB ] [ VIRT MEM : 13.415737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.468924 s ] [ CPU TIME: 13225.497576 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.847260 GB ] [ VIRT MEM : 13.415737 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174.470937 s ] [ CPU TIME: 13225.753755 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 95170 +* Number of fragmented tasks 5653 +* Number of threads for PT2 128 +* Memory (Gb) 1.583362968266010 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.546452 0.953E-03 0.691631 0.417E-02 0.021168 0.198E-03 8.3005 + 4 -247.547764 0.160E-02 0.699092 0.961E-02 0.021407 0.280E-03 9.9800 + 5 -247.548705 0.157E-02 0.704534 0.939E-02 0.021568 0.272E-03 11.4353 + 6 -247.548692 0.127E-02 0.704105 0.771E-02 0.021591 0.214E-03 12.6128 + 7 -247.548821 0.107E-02 0.704926 0.650E-02 0.021605 0.181E-03 13.8780 + 8 -247.548826 0.968E-03 0.704513 0.628E-02 0.021613 0.156E-03 15.0875 + 9 -247.549174 0.932E-03 0.706673 0.587E-02 0.021673 0.155E-03 16.6929 + 12 -247.549187 0.705E-03 0.705495 0.461E-02 0.021705 0.113E-03 18.0850 + 14 -247.548913 0.606E-03 0.703286 0.399E-02 0.021675 0.987E-04 20.0254 + 18 -247.548872 0.575E-03 0.703050 0.392E-02 0.021671 0.915E-04 21.7462 + 20 -247.548796 0.606E-03 0.702935 0.434E-02 0.021649 0.920E-04 23.5990 + 23 -247.548700 0.506E-03 0.703298 0.352E-02 0.021613 0.813E-04 24.8587 + 25 -247.548677 0.459E-03 0.703115 0.328E-02 0.021609 0.705E-04 26.0198 + 27 -247.548703 0.432E-03 0.703524 0.307E-02 0.021609 0.670E-04 27.1449 + 28 -247.548795 0.432E-03 0.704444 0.312E-02 0.021614 0.663E-04 28.1594 + 30 -247.548745 0.409E-03 0.703944 0.295E-02 0.021609 0.636E-04 29.6858 + 32 -247.548644 0.380E-03 0.703177 0.276E-02 0.021594 0.583E-04 30.8279 + 34 -247.548487 0.369E-03 0.701951 0.268E-02 0.021573 0.564E-04 32.0850 + 37 -247.548407 0.365E-03 0.701081 0.267E-02 0.021568 0.538E-04 33.2377 + 40 -247.548321 0.348E-03 0.700897 0.251E-02 0.021546 0.524E-04 34.6386 + 42 -247.548236 0.328E-03 0.700343 0.235E-02 0.021532 0.501E-04 35.8467 + 45 -247.548376 0.317E-03 0.701725 0.231E-02 0.021544 0.475E-04 37.5108 + 49 -247.548376 0.319E-03 0.701728 0.226E-02 0.021543 0.487E-04 38.9011 + 52 -247.548354 0.305E-03 0.701350 0.215E-02 0.021543 0.472E-04 40.4118 + 55 -247.548452 0.300E-03 0.702096 0.212E-02 0.021555 0.463E-04 41.4995 + 61 -247.548507 0.274E-03 0.702532 0.197E-02 0.021564 0.411E-04 42.8394 + 65 -247.548478 0.255E-03 0.702420 0.182E-02 0.021557 0.384E-04 44.0230 + 69 -247.548541 0.243E-03 0.702622 0.172E-02 0.021571 0.371E-04 45.0774 + 74 -247.548539 0.234E-03 0.702596 0.167E-02 0.021570 0.358E-04 46.6332 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.156822979187192E-002 + ------- + +.. >>>>> [ RES MEM : 5.064987 GB ] [ VIRT MEM : 14.701622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 222.434952 s ] [ CPU TIME: 19318.385925 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.064987 GB ] [ VIRT MEM : 14.701622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 222.437924 s ] [ CPU TIME: 19318.415596 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8601254157857503 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.42980596 +# PT2 -0.11871903 0.00022817 +# rPT2 -0.11621253 0.00022335 +# +# E+PT2 -247.54852498 0.00022817 +# E+rPT2 -247.54601849 0.00022335 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 5.453727456335124E-003 + E = -247.429805956829 + Variance = 0.702498533000456 +/- 1.627024570163555E-003 + PT norm = 0.146861260350958 +/- 1.189278377397649E-004 + PT2 = -0.118719028010846 +/- 2.281667075006988E-004 + rPT2 = -0.116212529470531 +/- 2.233494551285958E-004 + E+PT2 = -247.548524984840 +/- 2.281667075006988E-004 + E+rPT2 = -247.546018486300 +/- 2.233494551285958E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.889944073179 + Vee = 287.710792331790 + Vecp = 0.000000000000000E+000 + T = 247.227368214719 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1328 -247.59384960 + -0.1538 -247.59172223 + -0.1819 -247.58816268 + -0.2148 -247.58736824 + -0.2535 -247.58617186 + -0.2966 -247.58459096 + -0.3400 -247.58243676 + =========== =================== + +* Number of unique alpha determinants 25753 +* Number of unique beta determinants 25754 + +.. >>>>> [ RES MEM : 5.080276 GB ] [ VIRT MEM : 14.702854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 244.812994 s ] [ CPU TIME: 19537.851345 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) 0.3648167960345745 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4298059568 0.005454 0.411E-02 + 1 -247.4488862531 0.004947 0.311E-03 + 2 -247.4492388117 0.004995 0.260E-04 + 3 -247.4492949670 0.005051 0.147E-05 + 4 -247.4492998243 0.005067 0.191E-06 + 5 -247.4493003878 0.005074 0.209E-07 + 6 -247.4493004542 0.005078 0.230E-08 + 7 -247.4493004611 0.005080 0.255E-09 + 8 -247.4493004619 0.005080 0.304E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.231972 GB ] [ VIRT MEM : 14.899643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.896519 s ] [ CPU TIME: 19998.432232 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.158707 GB ] [ VIRT MEM : 14.781471 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.906835 s ] [ CPU TIME: 19999.750752 s ] <<<<< .. + +* Energy of state 1 -247.4493004618935 +* S^2 of state 1 0.5080341490837924E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.073761 GB ] [ VIRT MEM : 14.702854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 410.029369 s ] [ CPU TIME: 20162.755227 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.076618 GB ] [ VIRT MEM : 14.704086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 410.134950 s ] [ CPU TIME: 20176.267709 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -247.4493004618935 + +.. >>>>> [ RES MEM : 5.098370 GB ] [ VIRT MEM : 14.724602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 410.182556 s ] [ CPU TIME: 20182.361743 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.098370 GB ] [ VIRT MEM : 14.724602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 410.184949 s ] [ CPU TIME: 20182.666415 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 187587 +* Number of fragmented tasks 6477 +* Number of threads for PT2 128 +* Memory (Gb) 3.155326004326343 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.551090 0.284E-02 0.622875 0.223E-01 0.017780 0.381E-03 31.9451 + 4 -247.551192 0.190E-02 0.623300 0.156E-01 0.017807 0.232E-03 37.2579 + 5 -247.551588 0.152E-02 0.626143 0.121E-01 0.017865 0.196E-03 42.2161 + 6 -247.551228 0.127E-02 0.621984 0.104E-01 0.017853 0.159E-03 46.4981 + 7 -247.551724 0.118E-02 0.624975 0.916E-02 0.017942 0.167E-03 50.0411 + 8 -247.551406 0.103E-02 0.623216 0.782E-02 0.017883 0.153E-03 53.4551 + 9 -247.551526 0.934E-03 0.623865 0.720E-02 0.017906 0.137E-03 57.7808 + 10 -247.551782 0.856E-03 0.625777 0.652E-02 0.017936 0.125E-03 58.9622 + 12 -247.551642 0.690E-03 0.625826 0.515E-02 0.017894 0.105E-03 61.7567 + 13 -247.551481 0.656E-03 0.625032 0.481E-02 0.017865 0.101E-03 63.6830 + 14 -247.551348 0.618E-03 0.624599 0.463E-02 0.017830 0.952E-04 66.0571 + 15 -247.551349 0.589E-03 0.624590 0.436E-02 0.017833 0.912E-04 69.1694 + 17 -247.551277 0.525E-03 0.624529 0.372E-02 0.017810 0.863E-04 70.2251 + 18 -247.551258 0.476E-03 0.624427 0.345E-02 0.017805 0.750E-04 72.2982 + 19 -247.551442 0.487E-03 0.625765 0.353E-02 0.017832 0.758E-04 75.0082 + 20 -247.551694 0.491E-03 0.627735 0.361E-02 0.017864 0.747E-04 77.2725 + 21 -247.551656 0.469E-03 0.627379 0.345E-02 0.017859 0.712E-04 78.6577 + 22 -247.551798 0.448E-03 0.628671 0.326E-02 0.017874 0.691E-04 80.0128 + 23 -247.551870 0.434E-03 0.629133 0.314E-02 0.017885 0.669E-04 81.3869 + 24 -247.551905 0.417E-03 0.629479 0.303E-02 0.017890 0.642E-04 82.8652 + 25 -247.552018 0.414E-03 0.630218 0.293E-02 0.017907 0.650E-04 84.1383 + 26 -247.551997 0.398E-03 0.630046 0.282E-02 0.017905 0.624E-04 85.5922 + 27 -247.552052 0.387E-03 0.630523 0.276E-02 0.017912 0.605E-04 86.7106 + 28 -247.552054 0.402E-03 0.630198 0.288E-02 0.017921 0.622E-04 88.9301 + 29 -247.552084 0.388E-03 0.630588 0.281E-02 0.017922 0.600E-04 91.2511 + 30 -247.552008 0.383E-03 0.629918 0.279E-02 0.017914 0.585E-04 93.7541 + 31 -247.551983 0.372E-03 0.629635 0.271E-02 0.017912 0.561E-04 95.2028 + 32 -247.551986 0.360E-03 0.629572 0.262E-02 0.017914 0.543E-04 96.7991 + 34 -247.551910 0.373E-03 0.628855 0.272E-02 0.017908 0.563E-04 99.3428 + 36 -247.551937 0.353E-03 0.628934 0.260E-02 0.017913 0.532E-04 101.4299 + 37 -247.551907 0.345E-03 0.628942 0.253E-02 0.017904 0.525E-04 102.8758 + 39 -247.552012 0.332E-03 0.630063 0.252E-02 0.017911 0.496E-04 104.2457 + 41 -247.552105 0.326E-03 0.630419 0.247E-02 0.017931 0.498E-04 107.5166 + 42 -247.552283 0.365E-03 0.631689 0.273E-02 0.017956 0.548E-04 109.2244 + 43 -247.552281 0.356E-03 0.631772 0.266E-02 0.017953 0.535E-04 110.2750 + 44 -247.552309 0.341E-03 0.632000 0.254E-02 0.017957 0.509E-04 112.2618 + 47 -247.552403 0.324E-03 0.632342 0.239E-02 0.017977 0.492E-04 114.0634 + 48 -247.552388 0.315E-03 0.632056 0.227E-02 0.017979 0.481E-04 115.1404 + 49 -247.552356 0.309E-03 0.632091 0.224E-02 0.017969 0.476E-04 116.1415 + 50 -247.552332 0.304E-03 0.631904 0.220E-02 0.017967 0.467E-04 117.6339 + 52 -247.552256 0.294E-03 0.631105 0.214E-02 0.017961 0.450E-04 119.7458 + 55 -247.552321 0.289E-03 0.631554 0.213E-02 0.017971 0.433E-04 121.9699 + 58 -247.552394 0.279E-03 0.632274 0.209E-02 0.017978 0.410E-04 123.5887 + 61 -247.552597 0.298E-03 0.633895 0.223E-02 0.018004 0.430E-04 125.2404 + 62 -247.552589 0.293E-03 0.633790 0.219E-02 0.018004 0.423E-04 126.5096 + 64 -247.552515 0.297E-03 0.633171 0.225E-02 0.017995 0.421E-04 128.2066 + 68 -247.552494 0.296E-03 0.633058 0.228E-02 0.017991 0.412E-04 129.8512 + 71 -247.552571 0.296E-03 0.633494 0.224E-02 0.018004 0.420E-04 132.1926 + 74 -247.552597 0.288E-03 0.633605 0.217E-02 0.018010 0.411E-04 133.7040 + 75 -247.552649 0.287E-03 0.633992 0.217E-02 0.018017 0.408E-04 135.8516 + 78 -247.552729 0.288E-03 0.634583 0.218E-02 0.018028 0.410E-04 137.3057 + 81 -247.552779 0.274E-03 0.634876 0.208E-02 0.018037 0.389E-04 138.3798 + 82 -247.552770 0.271E-03 0.634854 0.205E-02 0.018035 0.385E-04 139.4395 + 85 -247.552852 0.267E-03 0.635467 0.202E-02 0.018046 0.379E-04 141.4271 + 87 -247.552819 0.262E-03 0.635186 0.198E-02 0.018042 0.373E-04 142.5772 + 89 -247.552855 0.259E-03 0.635450 0.195E-02 0.018047 0.367E-04 143.9272 + 92 -247.552887 0.254E-03 0.635449 0.190E-02 0.018057 0.364E-04 145.3072 + 94 -247.552916 0.249E-03 0.635627 0.187E-02 0.018062 0.358E-04 146.5271 + 96 -247.552900 0.246E-03 0.635635 0.182E-02 0.018058 0.357E-04 147.6433 + 98 -247.552939 0.247E-03 0.635901 0.183E-02 0.018063 0.360E-04 148.7324 + 100 -247.552982 0.244E-03 0.636159 0.180E-02 0.018070 0.357E-04 149.8604 + 103 -247.553030 0.242E-03 0.636488 0.179E-02 0.018078 0.352E-04 151.5440 + 105 -247.553075 0.244E-03 0.636876 0.182E-02 0.018083 0.353E-04 152.5592 + 107 -247.553090 0.243E-03 0.637032 0.182E-02 0.018084 0.348E-04 154.0992 + 110 -247.553090 0.236E-03 0.636986 0.177E-02 0.018085 0.339E-04 155.2633 + 113 -247.553065 0.237E-03 0.636779 0.180E-02 0.018082 0.334E-04 156.6677 + 115 -247.553069 0.233E-03 0.636819 0.177E-02 0.018082 0.330E-04 158.6172 + 120 -247.553133 0.234E-03 0.637303 0.177E-02 0.018090 0.331E-04 160.0093 + 123 -247.553204 0.233E-03 0.637763 0.176E-02 0.018101 0.330E-04 161.7025 + 124 -247.553228 0.233E-03 0.637970 0.176E-02 0.018104 0.328E-04 162.9168 + 126 -247.553235 0.229E-03 0.637996 0.173E-02 0.018105 0.323E-04 164.7888 + 131 -247.553275 0.224E-03 0.638278 0.170E-02 0.018111 0.317E-04 166.6939 + 134 -247.553258 0.225E-03 0.638172 0.171E-02 0.018108 0.317E-04 167.7361 + 136 -247.553332 0.229E-03 0.638717 0.173E-02 0.018119 0.323E-04 168.7579 + 137 -247.553315 0.228E-03 0.638635 0.172E-02 0.018116 0.322E-04 170.0663 + 142 -247.553340 0.223E-03 0.638697 0.169E-02 0.018121 0.316E-04 171.9928 + 145 -247.553297 0.219E-03 0.638345 0.166E-02 0.018116 0.310E-04 173.3608 + 147 -247.553254 0.218E-03 0.638072 0.165E-02 0.018109 0.310E-04 174.6112 + 149 -247.553222 0.217E-03 0.637826 0.164E-02 0.018105 0.307E-04 175.6666 + 151 -247.553165 0.218E-03 0.637416 0.164E-02 0.018097 0.309E-04 177.1901 + 154 -247.553210 0.214E-03 0.637693 0.161E-02 0.018104 0.304E-04 178.3533 + 156 -247.553202 0.211E-03 0.637644 0.159E-02 0.018103 0.300E-04 179.5372 + 159 -247.553238 0.215E-03 0.637844 0.161E-02 0.018109 0.306E-04 180.6214 + 160 -247.553241 0.214E-03 0.637893 0.160E-02 0.018109 0.304E-04 181.8067 + 163 -247.553194 0.206E-03 0.637589 0.155E-02 0.018101 0.292E-04 183.2932 + 167 -247.553214 0.203E-03 0.637737 0.153E-02 0.018104 0.287E-04 184.5645 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.810266349044966E-002 + ------- + +.. >>>>> [ RES MEM : 7.073986 GB ] [ VIRT MEM : 16.818211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.766843 s ] [ CPU TIME: 43820.718497 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.073986 GB ] [ VIRT MEM : 16.818211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 595.770196 s ] [ CPU TIME: 43820.755342 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8779535166700903 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.44930046 +# PT2 -0.10389864 0.00020255 +# rPT2 -0.10205124 0.00019895 +# +# E+PT2 -247.55319910 0.00020255 +# E+rPT2 -247.55135170 0.00019895 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 5.080341490837924E-003 + E = -247.449300461894 + Variance = 0.637591639725952 +/- 1.526039138456913E-003 + PT norm = 0.134546138890901 +/- 1.063255921872838E-004 + PT2 = -0.103898640692207 +/- 2.025480616872888E-004 + rPT2 = -0.102051241410175 +/- 1.989465983645261E-004 + E+PT2 = -247.553199102586 +/- 2.025480616872888E-004 + E+rPT2 = -247.551351703304 +/- 1.989465983645261E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.898758669662 + Vee = 287.672880299356 + Vecp = 0.000000000000000E+000 + T = 247.254600338572 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1162 -247.58978475 + -0.1328 -247.59185363 + -0.1538 -247.59138884 + -0.1819 -247.58902286 + -0.2148 -247.58815759 + -0.2535 -247.58701366 + -0.2966 -247.58555555 + =========== =================== + +* Number of unique alpha determinants 44986 +* Number of unique beta determinants 44986 + +.. >>>>> [ RES MEM : 5.359085 GB ] [ VIRT MEM : 14.868763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 642.876281 s ] [ CPU TIME: 44088.057286 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) 0.6952564828097820 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4493004619 0.005080 0.331E-02 + 1 -247.4656767213 0.004739 0.299E-03 + 2 -247.4659906531 0.004797 0.228E-04 + 3 -247.4660420406 0.004855 0.189E-05 + 4 -247.4660482449 0.004883 0.315E-06 + 5 -247.4660492230 0.004895 0.455E-07 + 6 -247.4660493690 0.004901 0.642E-08 + 7 -247.4660493888 0.004904 0.823E-09 + 8 -247.4660493913 0.004904 0.113E-09 + 9 -247.4660493917 0.004904 0.160E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.672737 GB ] [ VIRT MEM : 15.260864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1089.849073 s ] [ CPU TIME: 44936.641206 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.355331 GB ] [ VIRT MEM : 14.868763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1089.884627 s ] [ CPU TIME: 44941.191780 s ] <<<<< .. + +* Energy of state 1 -247.4660493916753 +* S^2 of state 1 0.4904408572843047E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.346169 GB ] [ VIRT MEM : 14.868763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1097.092193 s ] [ CPU TIME: 45130.299933 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.348381 GB ] [ VIRT MEM : 14.866264 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1097.321457 s ] [ CPU TIME: 45157.279509 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -247.4660493916753 + +.. >>>>> [ RES MEM : 5.384319 GB ] [ VIRT MEM : 14.903812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1097.431926 s ] [ CPU TIME: 45171.414189 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.384327 GB ] [ VIRT MEM : 14.903812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1097.460350 s ] [ CPU TIME: 45175.055099 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 366340 +* Number of fragmented tasks 7271 +* Number of threads for PT2 128 +* Memory (Gb) 6.299252076447010 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.558778 0.136E-02 0.586235 0.324E-02 0.015619 0.382E-03 71.3473 + 4 -247.558549 0.914E-03 0.585442 0.204E-02 0.015578 0.253E-03 82.6676 + 5 -247.558261 0.730E-03 0.584106 0.181E-02 0.015519 0.199E-03 91.8796 + 6 -247.558248 0.584E-03 0.585496 0.173E-02 0.015479 0.165E-03 101.3672 + 7 -247.558333 0.484E-03 0.586544 0.178E-02 0.015481 0.139E-03 108.0476 + 8 -247.558213 0.435E-03 0.585133 0.249E-02 0.015471 0.123E-03 116.6333 + 9 -247.557591 0.718E-03 0.580650 0.510E-02 0.015386 0.133E-03 124.8325 + 10 -247.557249 0.730E-03 0.577194 0.580E-02 0.015361 0.117E-03 126.7033 + 11 -247.557605 0.758E-03 0.579116 0.588E-02 0.015425 0.116E-03 128.6948 + 12 -247.557445 0.714E-03 0.578368 0.546E-02 0.015387 0.111E-03 133.4146 + 13 -247.557168 0.701E-03 0.576064 0.548E-02 0.015354 0.105E-03 136.2794 + 14 -247.557318 0.653E-03 0.576815 0.502E-02 0.015381 0.998E-04 141.6501 + 15 -247.557640 0.671E-03 0.580597 0.559E-02 0.015394 0.962E-04 145.0640 + 17 -247.557161 0.698E-03 0.576649 0.575E-02 0.015335 0.963E-04 147.8283 + 18 -247.556875 0.693E-03 0.574698 0.548E-02 0.015292 0.100E-03 151.1157 + 19 -247.556711 0.676E-03 0.573301 0.537E-02 0.015273 0.966E-04 157.8809 + 20 -247.557108 0.722E-03 0.576688 0.584E-02 0.015322 0.101E-03 162.2360 + 21 -247.556786 0.759E-03 0.574538 0.605E-02 0.015271 0.108E-03 164.1954 + 22 -247.556893 0.731E-03 0.575053 0.579E-02 0.015291 0.104E-03 165.2068 + 23 -247.556651 0.740E-03 0.573241 0.582E-02 0.015258 0.105E-03 166.9790 + 24 -247.556698 0.708E-03 0.573457 0.557E-02 0.015265 0.101E-03 171.5352 + 26 -247.556764 0.658E-03 0.573459 0.514E-02 0.015283 0.958E-04 173.6838 + 27 -247.556728 0.640E-03 0.573301 0.502E-02 0.015275 0.923E-04 178.1893 + 28 -247.556893 0.639E-03 0.574508 0.499E-02 0.015298 0.918E-04 182.1572 + 29 -247.556850 0.631E-03 0.574296 0.493E-02 0.015288 0.905E-04 186.6875 + 30 -247.556918 0.613E-03 0.574706 0.478E-02 0.015300 0.882E-04 190.4276 + 32 -247.556940 0.573E-03 0.574913 0.444E-02 0.015303 0.825E-04 195.2800 + 33 -247.557014 0.560E-03 0.575412 0.433E-02 0.015314 0.808E-04 196.6045 + 34 -247.556962 0.546E-03 0.575217 0.420E-02 0.015302 0.792E-04 199.9795 + 35 -247.557123 0.543E-03 0.576377 0.416E-02 0.015326 0.790E-04 202.6847 + 36 -247.557100 0.528E-03 0.576200 0.405E-02 0.015324 0.768E-04 203.9136 + 37 -247.557019 0.513E-03 0.575484 0.395E-02 0.015314 0.738E-04 205.4312 + 38 -247.557020 0.499E-03 0.575702 0.385E-02 0.015310 0.720E-04 206.7527 + 40 -247.556941 0.488E-03 0.575130 0.376E-02 0.015300 0.705E-04 210.0426 + 41 -247.556971 0.477E-03 0.575324 0.367E-02 0.015305 0.689E-04 214.0137 + 42 -247.556999 0.461E-03 0.575411 0.353E-02 0.015312 0.669E-04 216.1602 + 43 -247.557088 0.459E-03 0.575981 0.349E-02 0.015326 0.669E-04 218.5554 + 44 -247.557078 0.440E-03 0.575804 0.337E-02 0.015327 0.641E-04 220.0374 + 46 -247.557090 0.433E-03 0.575735 0.330E-02 0.015332 0.633E-04 222.7863 + 47 -247.556945 0.438E-03 0.574631 0.337E-02 0.015312 0.633E-04 224.6972 + 48 -247.556973 0.430E-03 0.574658 0.330E-02 0.015319 0.624E-04 227.2801 + 50 -247.557123 0.424E-03 0.575652 0.322E-02 0.015343 0.620E-04 229.8581 + 51 -247.557118 0.416E-03 0.575682 0.315E-02 0.015341 0.608E-04 231.2076 + 52 -247.557082 0.412E-03 0.575615 0.313E-02 0.015332 0.604E-04 233.2451 + 54 -247.557120 0.402E-03 0.575842 0.311E-02 0.015340 0.584E-04 235.2988 + 55 -247.557218 0.394E-03 0.576571 0.301E-02 0.015353 0.576E-04 236.7993 + 56 -247.557287 0.393E-03 0.576980 0.298E-02 0.015365 0.578E-04 238.2454 + 58 -247.557206 0.387E-03 0.576461 0.295E-02 0.015353 0.564E-04 239.9198 + 60 -247.557276 0.380E-03 0.577114 0.290E-02 0.015360 0.550E-04 241.1312 + 61 -247.557247 0.372E-03 0.576902 0.285E-02 0.015356 0.540E-04 243.3362 + 62 -247.557276 0.367E-03 0.576916 0.280E-02 0.015364 0.537E-04 244.7308 + 63 -247.557417 0.388E-03 0.577909 0.293E-02 0.015385 0.567E-04 246.6528 + 65 -247.557468 0.379E-03 0.578266 0.286E-02 0.015392 0.552E-04 251.7758 + 71 -247.557656 0.377E-03 0.579989 0.285E-02 0.015412 0.548E-04 253.7831 + 73 -247.557602 0.370E-03 0.579675 0.279E-02 0.015402 0.539E-04 257.5636 + 75 -247.557589 0.367E-03 0.579537 0.275E-02 0.015400 0.537E-04 259.1307 + 76 -247.557612 0.363E-03 0.579649 0.272E-02 0.015405 0.532E-04 260.3425 + 77 -247.557545 0.364E-03 0.579108 0.274E-02 0.015397 0.532E-04 261.6447 + 78 -247.557556 0.360E-03 0.579204 0.270E-02 0.015397 0.525E-04 262.9892 + 80 -247.557631 0.348E-03 0.579670 0.260E-02 0.015410 0.508E-04 266.6534 + 83 -247.557541 0.342E-03 0.578952 0.257E-02 0.015397 0.498E-04 268.3604 + 84 -247.557524 0.338E-03 0.578751 0.255E-02 0.015397 0.492E-04 269.6232 + 85 -247.557508 0.335E-03 0.578712 0.252E-02 0.015393 0.488E-04 270.7383 + 87 -247.557438 0.332E-03 0.578100 0.250E-02 0.015385 0.481E-04 273.9303 + 89 -247.557516 0.321E-03 0.578814 0.243E-02 0.015393 0.466E-04 275.2525 + 91 -247.557543 0.319E-03 0.578815 0.241E-02 0.015401 0.467E-04 277.7037 + 93 -247.557585 0.317E-03 0.578982 0.238E-02 0.015410 0.465E-04 280.7958 + 96 -247.557594 0.319E-03 0.579086 0.240E-02 0.015410 0.466E-04 282.3888 + 97 -247.557629 0.313E-03 0.579476 0.238E-02 0.015412 0.452E-04 284.2241 + 100 -247.557598 0.306E-03 0.579236 0.232E-02 0.015408 0.442E-04 286.2891 + 103 -247.557578 0.299E-03 0.579163 0.227E-02 0.015404 0.434E-04 288.8052 + 104 -247.557559 0.292E-03 0.579027 0.223E-02 0.015401 0.421E-04 290.3720 + 105 -247.557533 0.290E-03 0.578827 0.221E-02 0.015397 0.419E-04 292.2474 + 107 -247.557510 0.286E-03 0.578739 0.218E-02 0.015392 0.414E-04 293.4345 + 110 -247.557528 0.282E-03 0.578816 0.214E-02 0.015396 0.407E-04 295.0241 + 111 -247.557543 0.279E-03 0.578884 0.212E-02 0.015399 0.405E-04 296.9786 + 113 -247.557503 0.277E-03 0.578624 0.210E-02 0.015392 0.401E-04 298.4987 + 114 -247.557505 0.275E-03 0.578644 0.208E-02 0.015392 0.398E-04 300.0254 + 115 -247.557551 0.276E-03 0.578972 0.209E-02 0.015399 0.400E-04 301.9690 + 119 -247.557551 0.272E-03 0.578958 0.206E-02 0.015399 0.395E-04 303.0323 + 120 -247.557539 0.270E-03 0.578813 0.204E-02 0.015399 0.392E-04 304.8097 + 122 -247.557537 0.269E-03 0.578890 0.205E-02 0.015397 0.388E-04 306.0475 + 123 -247.557526 0.267E-03 0.578802 0.203E-02 0.015395 0.385E-04 308.8071 + 124 -247.557565 0.266E-03 0.579221 0.203E-02 0.015398 0.383E-04 310.2709 + 125 -247.557571 0.264E-03 0.579275 0.201E-02 0.015399 0.380E-04 311.6850 + 126 -247.557564 0.262E-03 0.579186 0.200E-02 0.015398 0.377E-04 313.5006 + 128 -247.557559 0.259E-03 0.579139 0.197E-02 0.015398 0.372E-04 315.4304 + 131 -247.557507 0.257E-03 0.578773 0.196E-02 0.015390 0.369E-04 316.7398 + 133 -247.557481 0.257E-03 0.578566 0.196E-02 0.015387 0.368E-04 317.8720 + 135 -247.557532 0.256E-03 0.578939 0.196E-02 0.015394 0.366E-04 319.3544 + 136 -247.557582 0.259E-03 0.579350 0.198E-02 0.015400 0.369E-04 320.3857 + 137 -247.557596 0.258E-03 0.579486 0.197E-02 0.015401 0.367E-04 322.4033 + 139 -247.557609 0.257E-03 0.579482 0.197E-02 0.015405 0.364E-04 324.0841 + 142 -247.557619 0.252E-03 0.579564 0.193E-02 0.015407 0.358E-04 326.2969 + 143 -247.557595 0.252E-03 0.579413 0.193E-02 0.015403 0.358E-04 327.5613 + 144 -247.557597 0.249E-03 0.579441 0.191E-02 0.015403 0.355E-04 329.7796 + 147 -247.557617 0.245E-03 0.579535 0.187E-02 0.015407 0.349E-04 331.2744 + 149 -247.557603 0.242E-03 0.579400 0.185E-02 0.015405 0.344E-04 334.9960 + 152 -247.557634 0.241E-03 0.579606 0.184E-02 0.015410 0.344E-04 336.5834 + 154 -247.557621 0.238E-03 0.579493 0.182E-02 0.015408 0.340E-04 339.2382 + 155 -247.557632 0.237E-03 0.579592 0.181E-02 0.015410 0.338E-04 340.5372 + 156 -247.557665 0.238E-03 0.579849 0.181E-02 0.015414 0.338E-04 342.3771 + 157 -247.557681 0.237E-03 0.580005 0.181E-02 0.015416 0.337E-04 343.6141 + 160 -247.557705 0.232E-03 0.580140 0.177E-02 0.015420 0.330E-04 345.5583 + 161 -247.557671 0.233E-03 0.579869 0.178E-02 0.015415 0.332E-04 346.7235 + 163 -247.557665 0.230E-03 0.579762 0.176E-02 0.015416 0.328E-04 348.3545 + 165 -247.557662 0.228E-03 0.579737 0.174E-02 0.015416 0.324E-04 350.0215 + 167 -247.557706 0.230E-03 0.580074 0.176E-02 0.015422 0.326E-04 351.6281 + 169 -247.557644 0.230E-03 0.579626 0.176E-02 0.015413 0.325E-04 353.0885 + 170 -247.557653 0.229E-03 0.579665 0.175E-02 0.015415 0.323E-04 354.1247 + 171 -247.557637 0.228E-03 0.579539 0.174E-02 0.015412 0.322E-04 355.6603 + 172 -247.557631 0.227E-03 0.579475 0.174E-02 0.015412 0.320E-04 357.6316 + 175 -247.557604 0.228E-03 0.579225 0.174E-02 0.015409 0.322E-04 359.4163 + 176 -247.557625 0.227E-03 0.579382 0.174E-02 0.015412 0.321E-04 361.0838 + 179 -247.557600 0.224E-03 0.579205 0.172E-02 0.015408 0.316E-04 362.4034 + 181 -247.557626 0.222E-03 0.579377 0.170E-02 0.015412 0.313E-04 364.0041 + 182 -247.557614 0.221E-03 0.579291 0.170E-02 0.015410 0.312E-04 365.1020 + 185 -247.557581 0.219E-03 0.579030 0.168E-02 0.015406 0.309E-04 366.6234 + 186 -247.557541 0.208E-03 0.578702 0.159E-02 0.015401 0.294E-04 367.6580 + 188 -247.557545 0.206E-03 0.578749 0.158E-02 0.015401 0.291E-04 368.8935 + 190 -247.557528 0.204E-03 0.578626 0.156E-02 0.015398 0.288E-04 370.0969 + 192 -247.557485 0.204E-03 0.578304 0.156E-02 0.015392 0.289E-04 371.3249 + 193 -247.557483 0.203E-03 0.578252 0.156E-02 0.015393 0.287E-04 372.3661 + 194 -247.557495 0.203E-03 0.578363 0.156E-02 0.015394 0.286E-04 373.9259 + 195 -247.557483 0.202E-03 0.578262 0.155E-02 0.015392 0.285E-04 375.2950 + 198 -247.557439 0.203E-03 0.577937 0.156E-02 0.015386 0.286E-04 377.7234 + 203 -247.557406 0.200E-03 0.577613 0.154E-02 0.015383 0.280E-04 379.7494 + 206 -247.557429 0.197E-03 0.577825 0.152E-02 0.015385 0.275E-04 385.9309 + 216 -247.557438 0.189E-03 0.577895 0.146E-02 0.015387 0.265E-04 387.4734 + 218 -247.557420 0.183E-03 0.577801 0.142E-02 0.015383 0.255E-04 388.7380 + 221 -247.557429 0.181E-03 0.577870 0.140E-02 0.015384 0.252E-04 391.1188 + 223 -247.557440 0.179E-03 0.577942 0.139E-02 0.015386 0.250E-04 392.2736 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.538515357801462E-002 + ------- + +.. >>>>> [ RES MEM : 5.622696 GB ] [ VIRT MEM : 15.121288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1492.349009 s ] [ CPU TIME: 95469.308532 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.622696 GB ] [ VIRT MEM : 15.121288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1492.356169 s ] [ CPU TIME: 95469.315586 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8929717724546142 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.46604939 +# PT2 -0.09138041 0.00017885 +# rPT2 -0.08999581 0.00017614 +# +# E+PT2 -247.55742980 0.00017885 +# E+rPT2 -247.55604520 0.00017614 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.904408572843047E-003 + E = -247.466049391675 + Variance = 0.577841097138268 +/- 1.391123153045741E-003 + PT norm = 0.124036904097186 +/- 1.003101936340557E-004 + PT2 = -9.138040752586740E-002 +/- 1.788531206134533E-004 + rPT2 = -8.999580819540358E-002 +/- 1.761431314838617E-004 + E+PT2 = -247.557429799201 +/- 1.788531206134533E-004 + E+rPT2 = -247.556045199871 +/- 1.761431314838617E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.909186127311 + Vee = 287.640248113787 + Vecp = 0.000000000000000E+000 + T = 247.280911052008 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1021 -247.59108293 + -0.1162 -247.59041958 + -0.1328 -247.59142550 + -0.1538 -247.59126125 + -0.1819 -247.58954648 + -0.2148 -247.58872321 + -0.2535 -247.58766284 + =========== =================== + +* Number of unique alpha determinants 77917 +* Number of unique beta determinants 77921 + +.. >>>>> [ RES MEM : 5.882782 GB ] [ VIRT MEM : 15.373314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1610.968893 s ] [ CPU TIME: 95769.241887 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) 1.327114500105381 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4660493917 0.004904 0.282E-02 + 1 -247.4806941984 0.004693 0.252E-03 + 2 -247.4809783664 0.004736 0.159E-04 + 3 -247.4810194049 0.004800 0.248E-05 + 4 -247.4810272616 0.004828 0.416E-06 + 5 -247.4810287030 0.004838 0.738E-07 + 6 -247.4810289431 0.004843 0.117E-07 + 7 -247.4810289810 0.004846 0.174E-08 + 8 -247.4810289865 0.004847 0.265E-09 + 9 -247.4810289874 0.004847 0.415E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.518719 GB ] [ VIRT MEM : 16.157024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2777.888239 s ] [ CPU TIME: 97590.976277 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.883919 GB ] [ VIRT MEM : 15.374298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2777.947297 s ] [ CPU TIME: 97598.536248 s ] <<<<< .. + +* Energy of state 1 -247.4810289873812 +* S^2 of state 1 0.4847129734956587E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.871655 GB ] [ VIRT MEM : 15.373241 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2784.665345 s ] [ CPU TIME: 97769.231222 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.851906 GB ] [ VIRT MEM : 15.339207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2785.118326 s ] [ CPU TIME: 97823.712954 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -247.4810289873812 + +.. >>>>> [ RES MEM : 5.926079 GB ] [ VIRT MEM : 15.414406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2785.326267 s ] [ CPU TIME: 97850.324978 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.926079 GB ] [ VIRT MEM : 15.414406 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2785.334559 s ] [ CPU TIME: 97851.387583 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 732070 +* Number of fragmented tasks 8100 +* Number of threads for PT2 128 +* Memory (Gb) 12.58717053830624 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.559442 0.199E-02 0.512236 0.175E-01 0.012772 0.237E-03 142.5659 + 4 -247.559198 0.136E-02 0.510835 0.118E-01 0.012717 0.172E-03 165.8398 + 5 -247.559548 0.108E-02 0.511970 0.885E-02 0.012796 0.157E-03 183.9688 + 6 -247.560892 0.164E-02 0.522608 0.129E-01 0.012969 0.229E-03 203.5689 + 7 -247.561185 0.141E-02 0.524436 0.109E-01 0.013017 0.200E-03 214.9826 + 8 -247.561306 0.122E-02 0.523664 0.933E-02 0.013065 0.180E-03 233.2701 + 9 -247.560735 0.121E-02 0.519814 0.914E-02 0.012972 0.178E-03 251.0884 + 10 -247.560974 0.111E-02 0.521740 0.847E-02 0.013002 0.160E-03 254.3955 + 11 -247.560787 0.102E-02 0.519600 0.779E-02 0.012995 0.148E-03 258.2004 + 12 -247.560569 0.957E-03 0.518086 0.722E-02 0.012965 0.139E-03 266.8481 + 13 -247.560587 0.881E-03 0.518651 0.668E-02 0.012960 0.128E-03 271.6094 + 14 -247.560754 0.835E-03 0.520152 0.636E-02 0.012976 0.120E-03 283.3801 + 15 -247.560844 0.785E-03 0.520186 0.596E-02 0.013000 0.113E-03 290.9896 + 16 -247.560484 0.830E-03 0.518076 0.611E-02 0.012939 0.122E-03 292.3394 + 17 -247.560399 0.795E-03 0.517602 0.583E-02 0.012924 0.116E-03 298.6269 + 18 -247.560434 0.749E-03 0.518042 0.551E-02 0.012924 0.110E-03 302.2624 + 19 -247.560581 0.735E-03 0.518184 0.539E-02 0.012965 0.109E-03 311.9323 + 20 -247.560834 0.742E-03 0.520075 0.546E-02 0.012998 0.108E-03 323.9802 + 21 -247.560619 0.741E-03 0.518305 0.552E-02 0.012971 0.107E-03 326.1591 + 22 -247.560772 0.721E-03 0.519773 0.546E-02 0.012985 0.104E-03 331.3538 + 23 -247.561253 0.843E-03 0.523247 0.629E-02 0.013054 0.121E-03 334.1753 + 24 -247.561448 0.837E-03 0.524547 0.618E-02 0.013085 0.122E-03 339.8278 + 25 -247.561381 0.805E-03 0.523817 0.597E-02 0.013080 0.117E-03 343.9049 + 26 -247.561240 0.788E-03 0.522663 0.585E-02 0.013062 0.114E-03 347.1963 + 27 -247.561280 0.759E-03 0.523366 0.567E-02 0.013060 0.110E-03 355.8086 + 28 -247.561262 0.731E-03 0.523666 0.547E-02 0.013050 0.106E-03 363.7232 + 29 -247.561501 0.745E-03 0.525780 0.569E-02 0.013079 0.106E-03 372.4335 + 30 -247.561528 0.720E-03 0.525883 0.550E-02 0.013084 0.103E-03 379.6774 + 31 -247.561409 0.707E-03 0.525049 0.538E-02 0.013066 0.101E-03 383.1503 + 32 -247.561146 0.729E-03 0.522878 0.559E-02 0.013035 0.103E-03 391.7007 + 33 -247.561148 0.706E-03 0.522633 0.543E-02 0.013040 0.996E-04 395.1887 + 34 -247.561162 0.688E-03 0.522545 0.532E-02 0.013046 0.962E-04 402.5707 + 35 -247.561078 0.673E-03 0.521760 0.522E-02 0.013037 0.938E-04 405.4262 + 36 -247.561220 0.669E-03 0.522686 0.516E-02 0.013058 0.936E-04 408.4674 + 37 -247.561165 0.646E-03 0.522070 0.503E-02 0.013055 0.897E-04 412.1923 + 38 -247.560968 0.659E-03 0.520621 0.511E-02 0.013027 0.916E-04 417.3880 + 40 -247.560696 0.646E-03 0.518178 0.505E-02 0.012998 0.886E-04 422.2557 + 41 -247.560727 0.631E-03 0.518530 0.494E-02 0.013000 0.865E-04 427.2051 + 42 -247.560764 0.620E-03 0.518856 0.485E-02 0.013005 0.847E-04 432.7322 + 43 -247.560947 0.633E-03 0.519972 0.487E-02 0.013036 0.883E-04 440.0157 + 44 -247.560942 0.621E-03 0.519549 0.482E-02 0.013044 0.853E-04 441.9737 + 45 -247.560878 0.610E-03 0.519052 0.474E-02 0.013036 0.838E-04 445.3719 + 47 -247.560878 0.584E-03 0.519287 0.455E-02 0.013030 0.800E-04 451.0008 + 48 -247.560946 0.575E-03 0.519897 0.450E-02 0.013037 0.787E-04 453.8896 + 49 -247.560923 0.564E-03 0.519727 0.441E-02 0.013034 0.771E-04 455.9429 + 50 -247.561019 0.557E-03 0.520440 0.436E-02 0.013046 0.762E-04 460.2772 + 51 -247.560937 0.552E-03 0.519732 0.431E-02 0.013036 0.755E-04 463.3986 + 52 -247.560994 0.544E-03 0.519937 0.423E-02 0.013048 0.751E-04 466.0685 + 53 -247.561034 0.551E-03 0.520134 0.433E-02 0.013057 0.750E-04 467.7479 + 54 -247.561029 0.540E-03 0.520218 0.425E-02 0.013054 0.737E-04 470.7510 + 55 -247.561027 0.530E-03 0.520238 0.417E-02 0.013055 0.723E-04 473.3172 + 56 -247.561038 0.521E-03 0.520238 0.409E-02 0.013058 0.711E-04 475.4326 + 58 -247.561181 0.524E-03 0.521216 0.409E-02 0.013078 0.716E-04 479.5154 + 60 -247.561159 0.509E-03 0.521056 0.397E-02 0.013075 0.698E-04 483.2181 + 61 -247.561207 0.503E-03 0.521410 0.392E-02 0.013081 0.689E-04 486.4615 + 63 -247.561232 0.486E-03 0.521720 0.377E-02 0.013080 0.669E-04 490.8666 + 64 -247.561276 0.480E-03 0.522024 0.372E-02 0.013087 0.662E-04 491.9329 + 67 -247.561254 0.459E-03 0.521691 0.355E-02 0.013087 0.638E-04 495.8831 + 68 -247.561191 0.457E-03 0.521173 0.353E-02 0.013079 0.633E-04 497.9631 + 69 -247.561208 0.450E-03 0.521197 0.348E-02 0.013084 0.625E-04 501.3476 + 71 -247.561190 0.438E-03 0.521110 0.339E-02 0.013080 0.608E-04 505.7502 + 73 -247.561145 0.424E-03 0.520781 0.327E-02 0.013073 0.594E-04 507.7673 + 74 -247.561150 0.419E-03 0.520867 0.323E-02 0.013073 0.586E-04 511.9927 + 75 -247.561171 0.414E-03 0.521061 0.319E-02 0.013075 0.579E-04 518.9437 + 78 -247.561215 0.401E-03 0.521553 0.311E-02 0.013077 0.559E-04 522.7790 + 80 -247.561212 0.391E-03 0.521554 0.303E-02 0.013076 0.545E-04 526.0944 + 81 -247.561305 0.397E-03 0.522223 0.307E-02 0.013089 0.553E-04 527.4947 + 82 -247.561284 0.393E-03 0.522026 0.304E-02 0.013087 0.547E-04 532.1807 + 84 -247.561288 0.385E-03 0.521919 0.297E-02 0.013090 0.538E-04 534.5376 + 85 -247.561302 0.381E-03 0.521988 0.294E-02 0.013093 0.532E-04 536.8478 + 86 -247.561273 0.377E-03 0.521688 0.290E-02 0.013090 0.527E-04 540.4234 + 87 -247.561332 0.377E-03 0.522166 0.291E-02 0.013097 0.526E-04 543.5254 + 89 -247.561331 0.374E-03 0.522093 0.289E-02 0.013098 0.520E-04 548.7893 + 91 -247.561336 0.366E-03 0.522037 0.283E-02 0.013101 0.509E-04 550.4570 + 92 -247.561390 0.358E-03 0.522375 0.277E-02 0.013109 0.497E-04 552.9404 + 93 -247.561383 0.354E-03 0.522305 0.274E-02 0.013108 0.491E-04 555.0917 + 95 -247.561358 0.347E-03 0.522228 0.269E-02 0.013103 0.483E-04 558.4467 + 97 -247.561410 0.348E-03 0.522654 0.268E-02 0.013110 0.485E-04 562.3513 + 100 -247.561302 0.354E-03 0.521883 0.274E-02 0.013094 0.490E-04 565.3320 + 101 -247.561339 0.352E-03 0.522235 0.273E-02 0.013097 0.486E-04 568.8753 + 104 -247.561328 0.343E-03 0.522241 0.266E-02 0.013094 0.473E-04 573.5237 + 105 -247.561289 0.341E-03 0.521884 0.265E-02 0.013090 0.469E-04 576.9752 + 107 -247.561285 0.335E-03 0.521812 0.261E-02 0.013090 0.461E-04 578.4258 + 109 -247.561345 0.333E-03 0.522297 0.258E-02 0.013098 0.458E-04 579.4740 + 110 -247.561367 0.330E-03 0.522441 0.256E-02 0.013101 0.455E-04 581.9592 + 111 -247.561358 0.327E-03 0.522420 0.254E-02 0.013099 0.451E-04 584.7984 + 113 -247.561278 0.327E-03 0.521823 0.253E-02 0.013088 0.450E-04 588.6788 + 114 -247.561286 0.324E-03 0.521806 0.251E-02 0.013090 0.447E-04 590.6360 + 115 -247.561276 0.317E-03 0.521849 0.244E-02 0.013087 0.442E-04 593.1683 + 118 -247.561237 0.312E-03 0.521531 0.241E-02 0.013082 0.433E-04 596.1195 + 120 -247.561225 0.307E-03 0.521432 0.237E-02 0.013081 0.428E-04 602.5749 + 123 -247.561254 0.299E-03 0.521565 0.229E-02 0.013087 0.421E-04 606.3115 + 124 -247.561266 0.297E-03 0.521711 0.227E-02 0.013087 0.417E-04 609.5897 + 125 -247.561309 0.298E-03 0.522036 0.228E-02 0.013094 0.418E-04 612.7366 + 126 -247.561322 0.296E-03 0.522038 0.226E-02 0.013097 0.417E-04 616.3479 + 128 -247.561332 0.292E-03 0.522112 0.223E-02 0.013099 0.412E-04 619.9473 + 131 -247.561292 0.288E-03 0.521867 0.220E-02 0.013092 0.406E-04 622.4061 + 132 -247.561259 0.287E-03 0.521595 0.220E-02 0.013088 0.405E-04 623.5313 + 134 -247.561263 0.283E-03 0.521673 0.217E-02 0.013087 0.399E-04 625.2764 + 135 -247.561309 0.285E-03 0.522018 0.218E-02 0.013094 0.402E-04 627.0009 + 136 -247.561286 0.284E-03 0.521823 0.217E-02 0.013091 0.400E-04 629.3446 + 137 -247.561270 0.282E-03 0.521759 0.216E-02 0.013087 0.398E-04 632.5487 + 138 -247.561235 0.278E-03 0.521472 0.213E-02 0.013083 0.392E-04 635.4299 + 141 -247.561233 0.273E-03 0.521375 0.210E-02 0.013084 0.385E-04 637.9979 + 142 -247.561219 0.272E-03 0.521222 0.209E-02 0.013083 0.382E-04 640.6774 + 143 -247.561196 0.271E-03 0.521027 0.208E-02 0.013081 0.380E-04 643.0061 + 144 -247.561219 0.270E-03 0.521248 0.208E-02 0.013083 0.380E-04 645.6207 + 146 -247.561242 0.267E-03 0.521373 0.205E-02 0.013087 0.377E-04 647.7387 + 147 -247.561251 0.266E-03 0.521454 0.204E-02 0.013088 0.374E-04 648.7880 + 148 -247.561230 0.265E-03 0.521311 0.203E-02 0.013085 0.373E-04 650.2827 + 149 -247.561259 0.265E-03 0.521538 0.203E-02 0.013088 0.372E-04 652.4512 + 151 -247.561293 0.263E-03 0.521732 0.202E-02 0.013094 0.368E-04 655.0888 + 152 -247.561282 0.261E-03 0.521657 0.201E-02 0.013093 0.366E-04 658.6854 + 153 -247.561310 0.261E-03 0.521889 0.201E-02 0.013096 0.366E-04 660.2838 + 154 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0.521063 0.188E-02 0.013084 0.345E-04 693.1812 + 172 -247.561246 0.247E-03 0.521325 0.189E-02 0.013090 0.348E-04 695.8991 + 174 -247.561234 0.245E-03 0.521234 0.187E-02 0.013088 0.345E-04 698.8230 + 175 -247.561280 0.244E-03 0.521609 0.185E-02 0.013094 0.346E-04 700.6222 + 176 -247.561252 0.244E-03 0.521421 0.185E-02 0.013090 0.347E-04 702.1702 + 177 -247.561238 0.243E-03 0.521308 0.184E-02 0.013088 0.345E-04 704.0890 + 181 -247.561218 0.238E-03 0.521220 0.181E-02 0.013084 0.338E-04 707.9013 + 182 -247.561262 0.241E-03 0.521650 0.185E-02 0.013088 0.339E-04 711.2973 + 186 -247.561282 0.236E-03 0.521853 0.182E-02 0.013090 0.331E-04 713.2335 + 187 -247.561279 0.234E-03 0.521843 0.181E-02 0.013089 0.330E-04 714.6899 + 188 -247.561301 0.234E-03 0.522023 0.181E-02 0.013092 0.329E-04 717.2231 + 190 -247.561324 0.233E-03 0.522209 0.180E-02 0.013095 0.327E-04 719.6453 + 191 -247.561355 0.234E-03 0.522461 0.180E-02 0.013098 0.328E-04 721.5295 + 193 -247.561387 0.234E-03 0.522667 0.179E-02 0.013104 0.329E-04 724.5867 + 194 -247.561401 0.233E-03 0.522772 0.178E-02 0.013106 0.328E-04 726.6717 + 195 -247.561399 0.232E-03 0.522719 0.178E-02 0.013106 0.326E-04 728.5507 + 197 -247.561366 0.231E-03 0.522480 0.177E-02 0.013101 0.325E-04 730.6155 + 198 -247.561372 0.229E-03 0.522553 0.176E-02 0.013102 0.323E-04 733.2198 + 201 -247.561400 0.225E-03 0.522745 0.173E-02 0.013106 0.318E-04 734.8447 + 203 -247.561381 0.224E-03 0.522622 0.172E-02 0.013102 0.316E-04 736.5210 + 205 -247.561363 0.224E-03 0.522525 0.172E-02 0.013099 0.315E-04 738.3168 + 207 -247.561385 0.222E-03 0.522640 0.170E-02 0.013103 0.314E-04 741.6068 + 211 -247.561400 0.220E-03 0.522658 0.168E-02 0.013107 0.310E-04 743.5651 + 213 -247.561389 0.218E-03 0.522560 0.167E-02 0.013106 0.307E-04 745.8505 + 214 -247.561384 0.217E-03 0.522545 0.166E-02 0.013104 0.306E-04 747.4054 + 215 -247.561423 0.217E-03 0.522859 0.167E-02 0.013110 0.306E-04 748.6437 + 216 -247.561437 0.217E-03 0.522975 0.166E-02 0.013111 0.305E-04 750.8967 + 217 -247.561429 0.216E-03 0.522902 0.166E-02 0.013110 0.304E-04 752.1814 + 218 -247.561439 0.215E-03 0.522983 0.165E-02 0.013112 0.303E-04 754.2126 + 220 -247.561441 0.215E-03 0.523037 0.165E-02 0.013111 0.303E-04 755.7356 + 221 -247.561434 0.214E-03 0.522979 0.164E-02 0.013111 0.302E-04 757.6962 + 222 -247.561436 0.213E-03 0.523008 0.163E-02 0.013111 0.301E-04 758.7027 + 224 -247.561417 0.212E-03 0.522817 0.162E-02 0.013109 0.299E-04 760.9994 + 226 -247.561416 0.211E-03 0.522787 0.161E-02 0.013109 0.297E-04 762.0105 + 227 -247.561371 0.209E-03 0.522468 0.160E-02 0.013102 0.295E-04 763.2903 + 228 -247.561346 0.210E-03 0.522282 0.161E-02 0.013099 0.296E-04 765.8216 + 229 -247.561372 0.211E-03 0.522494 0.161E-02 0.013102 0.296E-04 768.0869 + 231 -247.561384 0.209E-03 0.522563 0.160E-02 0.013104 0.295E-04 770.1001 + 232 -247.561379 0.209E-03 0.522524 0.160E-02 0.013103 0.294E-04 772.2835 + 234 -247.561369 0.207E-03 0.522435 0.159E-02 0.013103 0.291E-04 773.4527 + 235 -247.561378 0.206E-03 0.522479 0.158E-02 0.013104 0.291E-04 775.0242 + 237 -247.561417 0.207E-03 0.522765 0.158E-02 0.013110 0.291E-04 776.2364 + 239 -247.561395 0.206E-03 0.522591 0.157E-02 0.013107 0.290E-04 777.8196 + 240 -247.561374 0.206E-03 0.522451 0.157E-02 0.013104 0.290E-04 780.3761 + 244 -247.561393 0.204E-03 0.522565 0.156E-02 0.013107 0.287E-04 781.7685 + 245 -247.561390 0.203E-03 0.522574 0.155E-02 0.013106 0.286E-04 785.7613 + 248 -247.561378 0.201E-03 0.522492 0.154E-02 0.013105 0.284E-04 786.8276 + 251 -247.561397 0.200E-03 0.522703 0.153E-02 0.013106 0.282E-04 789.1186 + 253 -247.561410 0.199E-03 0.522794 0.152E-02 0.013108 0.281E-04 791.7825 + 255 -247.561422 0.198E-03 0.522875 0.151E-02 0.013109 0.279E-04 794.1191 + 257 -247.561401 0.197E-03 0.522727 0.151E-02 0.013106 0.278E-04 796.8053 + 258 -247.561386 0.197E-03 0.522609 0.150E-02 0.013104 0.278E-04 798.3667 + 260 -247.561395 0.196E-03 0.522684 0.150E-02 0.013106 0.276E-04 802.8341 + 264 -247.561392 0.194E-03 0.522684 0.148E-02 0.013105 0.273E-04 805.6441 + 266 -247.561367 0.193E-03 0.522478 0.147E-02 0.013102 0.271E-04 807.6906 + 267 -247.561373 0.192E-03 0.522522 0.147E-02 0.013102 0.270E-04 808.8742 + 268 -247.561367 0.192E-03 0.522490 0.146E-02 0.013101 0.270E-04 810.1550 + 269 -247.561365 0.191E-03 0.522441 0.146E-02 0.013102 0.269E-04 811.7141 + 270 -247.561359 0.190E-03 0.522401 0.145E-02 0.013101 0.268E-04 812.8023 + 271 -247.561365 0.190E-03 0.522429 0.145E-02 0.013102 0.267E-04 813.9069 + 272 -247.561362 0.189E-03 0.522419 0.144E-02 0.013102 0.266E-04 815.7604 + 275 -247.561360 0.187E-03 0.522404 0.143E-02 0.013101 0.263E-04 817.9368 + 277 -247.561401 0.188E-03 0.522674 0.143E-02 0.013108 0.265E-04 820.9447 + 281 -247.561414 0.187E-03 0.522733 0.142E-02 0.013110 0.264E-04 823.5517 + 284 -247.561453 0.187E-03 0.523075 0.142E-02 0.013114 0.263E-04 825.4300 + 287 -247.561456 0.186E-03 0.523086 0.142E-02 0.013115 0.262E-04 827.2043 + 288 -247.561448 0.185E-03 0.523018 0.141E-02 0.013114 0.261E-04 828.5912 + 290 -247.561399 0.185E-03 0.522655 0.141E-02 0.013107 0.259E-04 831.0164 + 292 -247.561382 0.184E-03 0.522529 0.140E-02 0.013105 0.258E-04 832.1880 + 293 -247.561400 0.184E-03 0.522661 0.141E-02 0.013107 0.259E-04 833.8619 + 294 -247.561386 0.184E-03 0.522547 0.141E-02 0.013106 0.258E-04 835.8476 + 297 -247.561382 0.183E-03 0.522529 0.140E-02 0.013105 0.256E-04 838.0397 + 299 -247.561391 0.183E-03 0.522613 0.140E-02 0.013106 0.256E-04 840.3703 + 300 -247.561386 0.182E-03 0.522551 0.140E-02 0.013106 0.255E-04 841.5809 + 302 -247.561407 0.182E-03 0.522723 0.139E-02 0.013108 0.255E-04 843.0766 + 305 -247.561387 0.182E-03 0.522584 0.139E-02 0.013105 0.255E-04 844.3750 + 306 -247.561399 0.182E-03 0.522690 0.139E-02 0.013107 0.254E-04 846.0521 + 307 -247.561394 0.181E-03 0.522654 0.139E-02 0.013106 0.254E-04 848.5726 + 310 -247.561429 0.181E-03 0.522906 0.138E-02 0.013111 0.253E-04 850.6441 + 312 -247.561454 0.180E-03 0.523074 0.138E-02 0.013115 0.253E-04 852.4345 + 313 -247.561482 0.180E-03 0.523261 0.137E-02 0.013120 0.253E-04 853.8687 + 314 -247.561488 0.179E-03 0.523310 0.137E-02 0.013120 0.252E-04 854.9795 + 317 -247.561529 0.179E-03 0.523669 0.137E-02 0.013125 0.252E-04 857.8642 + 320 -247.561503 0.178E-03 0.523465 0.137E-02 0.013122 0.250E-04 860.2055 + 322 -247.561527 0.180E-03 0.523616 0.138E-02 0.013125 0.252E-04 862.2053 + 325 -247.561520 0.179E-03 0.523546 0.137E-02 0.013125 0.250E-04 864.6241 + 328 -247.561520 0.178E-03 0.523560 0.136E-02 0.013125 0.249E-04 866.5062 + 329 -247.561506 0.178E-03 0.523455 0.136E-02 0.013123 0.249E-04 868.5753 + 331 -247.561519 0.177E-03 0.523577 0.135E-02 0.013124 0.248E-04 869.7200 + 335 -247.561531 0.176E-03 0.523633 0.134E-02 0.013126 0.246E-04 871.8362 + 338 -247.561537 0.172E-03 0.523708 0.132E-02 0.013126 0.242E-04 873.3479 + 339 -247.561528 0.172E-03 0.523648 0.132E-02 0.013125 0.241E-04 875.5616 + 343 -247.561547 0.171E-03 0.523836 0.131E-02 0.013127 0.240E-04 877.4685 + 346 -247.561568 0.170E-03 0.523977 0.130E-02 0.013130 0.239E-04 879.1841 + 347 -247.561561 0.170E-03 0.523953 0.130E-02 0.013129 0.239E-04 880.3621 + 349 -247.561572 0.169E-03 0.524008 0.129E-02 0.013131 0.238E-04 881.6729 + 350 -247.561567 0.169E-03 0.523954 0.129E-02 0.013130 0.237E-04 883.1821 + 352 -247.561581 0.168E-03 0.524061 0.128E-02 0.013132 0.237E-04 885.3053 + 356 -247.561595 0.167E-03 0.524216 0.128E-02 0.013133 0.235E-04 886.3421 + 357 -247.561601 0.167E-03 0.524265 0.128E-02 0.013134 0.234E-04 889.1593 + 360 -247.561618 0.166E-03 0.524371 0.127E-02 0.013137 0.234E-04 890.4161 + 361 -247.561629 0.166E-03 0.524434 0.127E-02 0.013139 0.234E-04 892.2313 + 363 -247.561616 0.161E-03 0.524341 0.123E-02 0.013137 0.228E-04 893.3065 + 364 -247.561634 0.162E-03 0.524475 0.123E-02 0.013139 0.229E-04 894.4636 + 367 -247.561641 0.162E-03 0.524503 0.123E-02 0.013141 0.228E-04 896.5313 + 371 -247.561642 0.160E-03 0.524528 0.122E-02 0.013141 0.227E-04 898.6064 + 372 -247.561643 0.160E-03 0.524521 0.122E-02 0.013141 0.226E-04 901.1693 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.314060395442334E-002 + ------- + +.. >>>>> [ RES MEM : 4.944515 GB ] [ VIRT MEM : 14.471279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3690.164887 s ] [ CPU TIME: 212426.078046 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.944515 GB ] [ VIRT MEM : 14.471279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3690.177556 s ] [ CPU TIME: 212426.090591 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9058857882566983 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.48102899 +# PT2 -0.08061056 0.00015952 +# rPT2 -0.07956503 0.00015745 +# +# E+PT2 -247.56163955 0.00015952 +# E+rPT2 -247.56059402 0.00015745 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 4.847129734956587E-003 + E = -247.481028987381 + Variance = 0.524493878373539 +/- 1.216042407586096E-003 + PT norm = 0.114632473385264 +/- 9.828150506654782E-005 + PT2 = -8.061056352509584E-002 +/- 1.595184129383724E-004 + rPT2 = -7.956503096456902E-002 +/- 1.574494323055957E-004 + E+PT2 = -247.561639550906 +/- 1.595184129383724E-004 + E+rPT2 = -247.560594018346 +/- 1.574494323055957E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.912182419688 + Vee = 287.606035347619 + Vecp = 0.000000000000000E+000 + T = 247.303140514847 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0900 -247.59529200 + -0.1021 -247.59315914 + -0.1162 -247.59190029 + -0.1328 -247.59207183 + -0.1538 -247.59175049 + -0.1819 -247.59027964 + -0.2148 -247.58942994 + =========== =================== + +* Number of unique alpha determinants 132785 +* Number of unique beta determinants 132792 + +.. >>>>> [ RES MEM : 5.549038 GB ] [ VIRT MEM : 15.172085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4010.190785 s ] [ CPU TIME: 213068.906653 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) 2.533097509294748 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4810289874 0.004847 0.246E-02 + 1 -247.4943958796 0.004603 0.181E-03 + 2 -247.4946401562 0.004628 0.139E-04 + 3 -247.4946774863 0.004679 0.203E-05 + 4 -247.4946842893 0.004699 0.445E-06 + 5 -247.4946857515 0.004706 0.787E-07 + 6 -247.4946860164 0.004710 0.142E-07 + 7 -247.4946860610 0.004713 0.255E-08 + 8 -247.4946860685 0.004714 0.404E-09 + 9 -247.4946860698 0.004714 0.687E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.834282 GB ] [ VIRT MEM : 16.739555 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7196.046841 s ] [ CPU TIME: 217251.727687 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.564716 GB ] [ VIRT MEM : 15.175579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7196.153440 s ] [ CPU TIME: 217265.368784 s ] <<<<< .. + +* Energy of state 1 -247.4946860697633 +* S^2 of state 1 0.4714008891884443E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.548855 GB ] [ VIRT MEM : 15.175579 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7206.995670 s ] [ CPU TIME: 217454.241342 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.501675 GB ] [ VIRT MEM : 15.114468 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7207.790488 s ] [ CPU TIME: 217525.989954 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -247.4946860697633 + +.. >>>>> [ RES MEM : 5.658096 GB ] [ VIRT MEM : 15.271702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7208.255733 s ] [ CPU TIME: 217579.918167 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.658096 GB ] [ VIRT MEM : 15.271702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7208.272462 s ] [ CPU TIME: 217579.934771 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 +* Number of tasks 1439958 +* Number of fragmented tasks 8810 +* Number of threads for PT2 128 +* Memory (Gb) 25.16300739295781 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.564944 0.207E-02 0.484239 0.185E-01 0.010898 0.314E-03 367.2002 + 4 -247.565311 0.145E-02 0.483618 0.121E-01 0.011006 0.236E-03 433.0452 + 5 -247.564598 0.133E-02 0.475639 0.127E-01 0.010945 0.188E-03 485.1725 + 6 -247.564418 0.110E-02 0.471763 0.110E-01 0.010958 0.149E-03 542.4290 + 7 -247.565240 0.126E-02 0.476624 0.106E-01 0.011097 0.192E-03 576.5478 + 8 -247.564639 0.126E-02 0.471334 0.107E-01 0.011025 0.180E-03 628.7304 + 9 -247.564509 0.111E-02 0.470394 0.945E-02 0.011003 0.160E-03 674.7730 + 10 -247.565100 0.116E-02 0.475731 0.998E-02 0.011064 0.157E-03 682.2306 + 11 -247.564877 0.107E-02 0.473151 0.942E-02 0.011051 0.139E-03 691.4169 + 12 -247.564478 0.105E-02 0.470018 0.917E-02 0.010996 0.139E-03 713.3589 + 13 -247.564543 0.970E-03 0.470504 0.843E-02 0.011005 0.128E-03 723.7760 + 14 -247.564716 0.909E-03 0.470989 0.777E-02 0.011043 0.124E-03 749.7166 + 15 -247.565338 0.105E-02 0.474960 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2257.6410 + 468 -247.565284 0.145E-03 0.472329 0.115E-02 0.011161 0.199E-04 2259.0375 + 471 -247.565311 0.145E-03 0.472571 0.115E-02 0.011164 0.198E-04 2260.7805 + 473 -247.565322 0.144E-03 0.472653 0.115E-02 0.011165 0.198E-04 2264.2396 + 474 -247.565326 0.144E-03 0.472682 0.115E-02 0.011166 0.198E-04 2266.6352 + 476 -247.565336 0.145E-03 0.472765 0.115E-02 0.011167 0.199E-04 2268.8415 + 477 -247.565333 0.145E-03 0.472744 0.115E-02 0.011167 0.199E-04 2271.9312 + 481 -247.565346 0.144E-03 0.472830 0.115E-02 0.011169 0.198E-04 2275.4558 + 482 -247.565341 0.144E-03 0.472794 0.114E-02 0.011168 0.198E-04 2277.8914 + 484 -247.565355 0.144E-03 0.472926 0.114E-02 0.011170 0.197E-04 2281.1925 + 487 -247.565400 0.146E-03 0.473267 0.116E-02 0.011176 0.199E-04 2283.9914 + 489 -247.565394 0.146E-03 0.473237 0.115E-02 0.011174 0.199E-04 2287.3652 + 490 -247.565392 0.145E-03 0.473233 0.115E-02 0.011174 0.199E-04 2293.0797 + 494 -247.565417 0.146E-03 0.473417 0.116E-02 0.011178 0.200E-04 2294.8528 + 495 -247.565419 0.146E-03 0.473436 0.115E-02 0.011178 0.200E-04 2296.8499 + 497 -247.565439 0.146E-03 0.473550 0.115E-02 0.011181 0.200E-04 2300.8078 + 502 -247.565458 0.145E-03 0.473678 0.115E-02 0.011184 0.199E-04 2302.8368 + 504 -247.565459 0.144E-03 0.473691 0.114E-02 0.011184 0.199E-04 2304.6493 + 507 -247.565473 0.144E-03 0.473787 0.114E-02 0.011186 0.198E-04 2307.7927 + 509 -247.565468 0.143E-03 0.473735 0.113E-02 0.011186 0.197E-04 2309.0380 + 511 -247.565461 0.143E-03 0.473706 0.114E-02 0.011184 0.197E-04 2310.9991 + 512 -247.565453 0.143E-03 0.473648 0.113E-02 0.011183 0.197E-04 2312.5506 + 515 -247.565463 0.143E-03 0.473722 0.113E-02 0.011184 0.196E-04 2314.4679 + 516 -247.565458 0.143E-03 0.473700 0.113E-02 0.011184 0.196E-04 2315.7454 + 518 -247.565455 0.142E-03 0.473682 0.112E-02 0.011183 0.195E-04 2317.1399 + 519 -247.565460 0.142E-03 0.473715 0.112E-02 0.011184 0.195E-04 2318.1833 + 521 -247.565462 0.141E-03 0.473706 0.112E-02 0.011185 0.195E-04 2321.9335 + 522 -247.565470 0.141E-03 0.473769 0.112E-02 0.011186 0.194E-04 2324.3212 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.118494669143924E-002 + ------- + +.. >>>>> [ RES MEM : 5.882824 GB ] [ VIRT MEM : 15.457348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9540.355774 s ] [ CPU TIME: 513685.353837 s ] <<<<< .. + +* Number of generators 1310718 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.882900 GB ] [ VIRT MEM : 15.457348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9540.380930 s ] [ CPU TIME: 513685.378864 s ] <<<<< .. + +* Number of selectors 1310718 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9176012907328273 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.49468607 +# PT2 -0.07078054 0.00014057 +# rPT2 -0.06999762 0.00013902 +# +# E+PT2 -247.56546661 0.00014057 +# E+rPT2 -247.56468369 0.00013902 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.714008891884443E-003 + E = -247.494686069763 + Variance = 0.473748843941218 +/- 1.111066634059248E-003 + PT norm = 0.105758908331352 +/- 9.133807104096391E-005 + PT2 = -7.078053934733115E-002 +/- 1.405736296100093E-004 + rPT2 = -6.999761970243180E-002 +/- 1.390187127191333E-004 + E+PT2 = -247.565466609111 +/- 1.405736296100093E-004 + E+rPT2 = -247.564683689466 +/- 1.390187127191333E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.921741989275 + Vee = 287.577495008167 + Vecp = 0.000000000000000E+000 + T = 247.327583341503 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0796 -247.59460477 + -0.0900 -247.59493943 + -0.1021 -247.59381417 + -0.1162 -247.59275136 + -0.1328 -247.59262232 + -0.1538 -247.59222763 + -0.1819 -247.59093296 + =========== =================== + +* Number of unique alpha determinants 225337 +* Number of unique beta determinants 225333 + +.. >>>>> [ RES MEM : 5.581142 GB ] [ VIRT MEM : 15.181141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10452.390500 s ] [ CPU TIME: 514997.906846 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) 4.854797609150410 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.4946860698 0.004714 0.217E-02 + 1 -247.5069764168 0.004351 0.186E-03 + 2 -247.5072138292 0.004365 0.135E-04 + 3 -247.5072491753 0.004395 0.212E-05 + 4 -247.5072562933 0.004403 0.477E-06 + 5 -247.5072580121 0.004400 0.980E-07 + 6 -247.5072583736 0.004401 0.191E-07 + 7 -247.5072584437 0.004403 0.351E-08 + 8 -247.5072584562 0.004403 0.610E-09 + 9 -247.5072584583 0.004403 0.107E-09 + 10 -247.5072584587 0.004404 0.186E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 8.355759 GB ] [ VIRT MEM : 18.409393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20463.626100 s ] [ CPU TIME: 527054.223560 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.699535 GB ] [ VIRT MEM : 15.282917 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20463.879729 s ] [ CPU TIME: 527073.587152 s ] <<<<< .. + +* Energy of state 1 -247.5072584586555 +* S^2 of state 1 0.4403540102933251E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.682087 GB ] [ VIRT MEM : 15.280678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20480.984051 s ] [ CPU TIME: 527264.843849 s ] <<<<< .. + +* Number of generators 2621434 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.242123 GB ] [ VIRT MEM : 14.849682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20482.511078 s ] [ CPU TIME: 527375.712970 s ] <<<<< .. + +* Number of selectors 2621434 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -247.5072584586555 + +.. >>>>> [ RES MEM : 5.630920 GB ] [ VIRT MEM : 15.239422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20483.519029 s ] [ CPU TIME: 527470.836075 s ] <<<<< .. + +* Number of generators 2621434 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.630920 GB ] [ VIRT MEM : 15.239422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20483.558021 s ] [ CPU TIME: 527470.874935 s ] <<<<< .. + +* Number of selectors 2621434 +* pt2_n_tasks_max 263 +* Number of tasks 2840602 +* Number of fragmented tasks 9276 +* Number of threads for PT2 128 +* Memory (Gb) 50.31461478464306 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.570825 0.334E-02 0.433832 0.279E-01 0.009830 0.467E-03 1873.1877 + 4 -247.569672 0.257E-02 0.427902 0.199E-01 0.009625 0.382E-03 2246.6273 + 5 -247.569671 0.194E-02 0.427199 0.150E-01 0.009634 0.291E-03 2557.9507 + 6 -247.568970 0.172E-02 0.421712 0.133E-01 0.009542 0.253E-03 2868.0317 + 7 -247.569478 0.154E-02 0.426347 0.121E-01 0.009593 0.220E-03 3035.5325 + 8 -247.569061 0.139E-02 0.423926 0.107E-01 0.009516 0.204E-03 3317.9912 + 9 -247.568910 0.123E-02 0.421945 0.967E-02 0.009511 0.179E-03 3564.0083 + 10 -247.569072 0.112E-02 0.423508 0.875E-02 0.009528 0.163E-03 3613.1555 + 11 -247.569262 0.103E-02 0.424956 0.805E-02 0.009552 0.148E-03 3661.7583 + 12 -247.569029 0.962E-03 0.423195 0.755E-02 0.009520 0.138E-03 3802.3546 + 13 -247.569294 0.927E-03 0.424894 0.718E-02 0.009557 0.133E-03 3863.6645 + 14 -247.569251 0.856E-03 0.425400 0.662E-02 0.009535 0.125E-03 3983.2702 + 15 -247.569647 0.896E-03 0.428360 0.688E-02 0.009592 0.130E-03 4072.2407 + 16 -247.569738 0.840E-03 0.428565 0.642E-02 0.009614 0.124E-03 4095.8403 + 17 -247.569780 0.791E-03 0.429479 0.608E-02 0.009609 0.116E-03 4138.8519 + 18 -247.569968 0.762E-03 0.430277 0.578E-02 0.009647 0.115E-03 4236.5055 + 19 -247.569765 0.749E-03 0.429418 0.553E-02 0.009605 0.117E-03 4372.3441 + 20 -247.569830 0.711E-03 0.429929 0.524E-02 0.009612 0.111E-03 4519.8148 + 21 -247.569569 0.725E-03 0.428209 0.528E-02 0.009571 0.113E-03 4548.3478 + 22 -247.569674 0.702E-03 0.428813 0.511E-02 0.009591 0.110E-03 4603.6909 + 23 -247.569648 0.671E-03 0.428362 0.490E-02 0.009591 0.105E-03 4650.0147 + 24 -247.569326 0.719E-03 0.425765 0.537E-02 0.009550 0.109E-03 4722.0456 + 25 -247.569183 0.706E-03 0.424155 0.540E-02 0.009539 0.105E-03 4770.5162 + 26 -247.569130 0.680E-03 0.423679 0.521E-02 0.009531 0.101E-03 4810.0230 + 27 -247.569001 0.667E-03 0.423094 0.505E-02 0.009506 0.101E-03 4953.3312 + 28 -247.569257 0.695E-03 0.425173 0.527E-02 0.009538 0.103E-03 5062.4574 + 29 -247.569299 0.670E-03 0.425522 0.505E-02 0.009542 0.100E-03 5151.9037 + 30 -247.569203 0.654E-03 0.424900 0.491E-02 0.009528 0.976E-04 5267.5774 + 31 -247.569176 0.633E-03 0.424520 0.477E-02 0.009527 0.944E-04 5310.1787 + 32 -247.569182 0.613E-03 0.424642 0.462E-02 0.009526 0.914E-04 5410.3238 + 33 -247.569118 0.602E-03 0.424327 0.450E-02 0.009513 0.900E-04 5452.8947 + 34 -247.569257 0.601E-03 0.425517 0.453E-02 0.009529 0.889E-04 5547.7822 + 35 -247.569314 0.582E-03 0.426082 0.439E-02 0.009534 0.860E-04 5590.8486 + 36 -247.569355 0.567E-03 0.426608 0.430E-02 0.009536 0.836E-04 5636.3299 + 37 -247.569488 0.565E-03 0.427609 0.427E-02 0.009554 0.830E-04 5670.5884 + 38 -247.569437 0.552E-03 0.427273 0.417E-02 0.009548 0.809E-04 5709.4928 + 39 -247.569344 0.554E-03 0.426619 0.420E-02 0.009532 0.808E-04 5746.8200 + 40 -247.569362 0.540E-03 0.426790 0.410E-02 0.009533 0.787E-04 5794.9048 + 41 -247.569491 0.540E-03 0.427554 0.406E-02 0.009554 0.793E-04 5851.8036 + 42 -247.569614 0.541E-03 0.428447 0.406E-02 0.009572 0.794E-04 5899.9895 + 43 -247.569548 0.534E-03 0.428070 0.399E-02 0.009560 0.784E-04 5953.0111 + 44 -247.569572 0.522E-03 0.428201 0.390E-02 0.009563 0.766E-04 5967.9796 + 45 -247.569616 0.512E-03 0.428427 0.382E-02 0.009571 0.753E-04 5998.8771 + 46 -247.569628 0.499E-03 0.428568 0.372E-02 0.009570 0.733E-04 6015.5833 + 47 -247.569664 0.489E-03 0.428679 0.364E-02 0.009579 0.718E-04 6060.3889 + 48 -247.569655 0.478E-03 0.428605 0.357E-02 0.009577 0.703E-04 6079.7116 + 49 -247.569697 0.470E-03 0.429044 0.352E-02 0.009581 0.689E-04 6108.5466 + 50 -247.569700 0.462E-03 0.428696 0.346E-02 0.009589 0.676E-04 6149.3244 + 51 -247.569592 0.465E-03 0.427917 0.348E-02 0.009574 0.679E-04 6179.5664 + 52 -247.569645 0.459E-03 0.428359 0.344E-02 0.009580 0.668E-04 6206.8670 + 53 -247.569595 0.451E-03 0.427932 0.339E-02 0.009575 0.653E-04 6221.9420 + 54 -247.569527 0.448E-03 0.427574 0.335E-02 0.009564 0.652E-04 6256.4199 + 55 -247.569425 0.451E-03 0.426752 0.339E-02 0.009551 0.654E-04 6282.4499 + 56 -247.569382 0.445E-03 0.426383 0.335E-02 0.009545 0.644E-04 6289.7874 + 57 -247.569291 0.447E-03 0.425743 0.335E-02 0.009532 0.647E-04 6297.4615 + 58 -247.569211 0.448E-03 0.425262 0.338E-02 0.009518 0.647E-04 6333.6070 + 59 -247.569217 0.441E-03 0.425279 0.332E-02 0.009520 0.636E-04 6343.9973 + 60 -247.569137 0.440E-03 0.424585 0.334E-02 0.009511 0.632E-04 6359.2011 + 61 -247.569105 0.434E-03 0.424398 0.329E-02 0.009505 0.624E-04 6388.2179 + 62 -247.569039 0.432E-03 0.423953 0.326E-02 0.009495 0.622E-04 6405.9655 + 63 -247.569047 0.426E-03 0.424026 0.321E-02 0.009496 0.615E-04 6447.9592 + 64 -247.568983 0.424E-03 0.423707 0.317E-02 0.009484 0.616E-04 6451.4412 + 65 -247.568951 0.419E-03 0.423355 0.314E-02 0.009482 0.607E-04 6464.8955 + 67 -247.568960 0.407E-03 0.423482 0.306E-02 0.009482 0.589E-04 6490.7866 + 68 -247.569010 0.404E-03 0.424049 0.307E-02 0.009485 0.582E-04 6515.0755 + 69 -247.569023 0.398E-03 0.424236 0.303E-02 0.009485 0.573E-04 6544.4726 + 70 -247.568975 0.397E-03 0.423838 0.302E-02 0.009480 0.570E-04 6550.8551 + 71 -247.568928 0.394E-03 0.423405 0.301E-02 0.009474 0.565E-04 6588.2357 + 72 -247.568887 0.390E-03 0.423135 0.298E-02 0.009468 0.560E-04 6595.1557 + 73 -247.568926 0.387E-03 0.423492 0.296E-02 0.009472 0.554E-04 6605.9312 + 74 -247.568856 0.388E-03 0.422783 0.301E-02 0.009466 0.550E-04 6646.0127 + 75 -247.568833 0.383E-03 0.422598 0.298E-02 0.009465 0.540E-04 6661.5077 + 76 -247.568919 0.388E-03 0.423194 0.300E-02 0.009478 0.549E-04 6683.9614 + 77 -247.568876 0.385E-03 0.422730 0.300E-02 0.009475 0.543E-04 6721.2595 + 78 -247.569003 0.401E-03 0.424027 0.323E-02 0.009487 0.551E-04 6750.7006 + 79 -247.569045 0.398E-03 0.424312 0.320E-02 0.009494 0.548E-04 6757.7167 + 80 -247.569017 0.394E-03 0.424136 0.317E-02 0.009490 0.543E-04 6801.1356 + 81 -247.569021 0.389E-03 0.424204 0.313E-02 0.009490 0.536E-04 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0.175E-04 12915.5726 + 709 -247.569034 0.129E-03 0.424752 0.104E-02 0.009481 0.175E-04 12920.6488 + 710 -247.569034 0.129E-03 0.424757 0.104E-02 0.009481 0.175E-04 12931.8181 + 711 -247.569030 0.129E-03 0.424718 0.104E-02 0.009481 0.174E-04 12937.0273 + 712 -247.569028 0.129E-03 0.424693 0.104E-02 0.009481 0.174E-04 12939.5096 + 713 -247.569040 0.129E-03 0.424791 0.104E-02 0.009482 0.175E-04 12949.9852 + 714 -247.569037 0.129E-03 0.424771 0.104E-02 0.009482 0.174E-04 12955.3042 + 715 -247.569043 0.129E-03 0.424815 0.104E-02 0.009483 0.174E-04 12960.2313 + 717 -247.569033 0.129E-03 0.424734 0.104E-02 0.009481 0.174E-04 12965.4476 + 718 -247.569029 0.129E-03 0.424715 0.103E-02 0.009481 0.174E-04 12975.8846 + 719 -247.569030 0.129E-03 0.424729 0.103E-02 0.009481 0.174E-04 12982.0280 + 720 -247.569032 0.129E-03 0.424745 0.103E-02 0.009481 0.174E-04 12990.5849 + 723 -247.569028 0.128E-03 0.424698 0.103E-02 0.009481 0.173E-04 12995.2769 + 724 -247.569023 0.128E-03 0.424656 0.103E-02 0.009480 0.173E-04 12998.0435 + 725 -247.569026 0.128E-03 0.424693 0.103E-02 0.009480 0.173E-04 13005.3488 + 726 -247.569034 0.128E-03 0.424760 0.103E-02 0.009481 0.173E-04 13009.2686 + 728 -247.569039 0.128E-03 0.424817 0.103E-02 0.009482 0.173E-04 13012.9864 + 730 -247.569042 0.128E-03 0.424838 0.103E-02 0.009482 0.172E-04 13020.7100 + 734 -247.569059 0.127E-03 0.424908 0.102E-02 0.009486 0.171E-04 13029.8341 + 735 -247.569052 0.127E-03 0.424848 0.102E-02 0.009485 0.171E-04 13036.7874 + 736 -247.569053 0.127E-03 0.424846 0.102E-02 0.009485 0.171E-04 13040.6881 + 737 -247.569047 0.127E-03 0.424805 0.102E-02 0.009484 0.171E-04 13043.3729 + 739 -247.569044 0.126E-03 0.424786 0.102E-02 0.009484 0.170E-04 13053.9972 + 741 -247.569048 0.126E-03 0.424803 0.101E-02 0.009484 0.170E-04 13059.6990 + 742 -247.569050 0.126E-03 0.424815 0.101E-02 0.009485 0.169E-04 13063.6511 + 743 -247.569052 0.126E-03 0.424831 0.101E-02 0.009485 0.169E-04 13069.1288 + 744 -247.569045 0.126E-03 0.424776 0.101E-02 0.009484 0.169E-04 13074.4014 + 745 -247.569050 0.126E-03 0.424816 0.101E-02 0.009485 0.169E-04 13078.4801 + 746 -247.569052 0.125E-03 0.424831 0.101E-02 0.009485 0.169E-04 13087.8482 + 747 -247.569046 0.125E-03 0.424774 0.101E-02 0.009484 0.169E-04 13099.4542 + 748 -247.569051 0.125E-03 0.424818 0.101E-02 0.009485 0.169E-04 13104.5541 + 750 -247.569054 0.125E-03 0.424819 0.101E-02 0.009486 0.169E-04 13107.2821 + 751 -247.569058 0.125E-03 0.424853 0.101E-02 0.009486 0.169E-04 13117.7222 + 755 -247.569061 0.124E-03 0.424909 0.100E-02 0.009486 0.168E-04 13118.9638 + 756 -247.569069 0.125E-03 0.424965 0.100E-02 0.009487 0.168E-04 13123.6379 + 757 -247.569069 0.124E-03 0.424959 0.100E-02 0.009487 0.168E-04 13128.3027 + 758 -247.569070 0.124E-03 0.424966 0.999E-03 0.009487 0.167E-04 13133.1996 + 760 -247.569064 0.124E-03 0.424901 0.998E-03 0.009487 0.167E-04 13140.6761 + 761 -247.569063 0.124E-03 0.424895 0.997E-03 0.009487 0.167E-04 13151.0494 + 764 -247.569064 0.124E-03 0.424897 0.997E-03 0.009487 0.167E-04 13155.4952 + 766 -247.569061 0.124E-03 0.424874 0.995E-03 0.009487 0.167E-04 13160.0463 + 767 -247.569056 0.124E-03 0.424837 0.994E-03 0.009486 0.166E-04 13165.2499 + 768 -247.569058 0.123E-03 0.424843 0.993E-03 0.009486 0.166E-04 13169.8933 + 769 -247.569060 0.123E-03 0.424862 0.992E-03 0.009487 0.166E-04 13174.5791 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.486612607093513E-003 + ------- + +.. >>>>> [ RES MEM : 6.530037 GB ] [ VIRT MEM : 16.228466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33669.821074 s ] [ CPU TIME: 2208341.607125 s ] <<<<< .. + +* Number of generators 2621434 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.565102 GB ] [ VIRT MEM : 16.264534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33669.880336 s ] [ CPU TIME: 2208341.665599 s ] <<<<< .. + +* Number of selectors 2621434 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9282537432056023 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.50725846 +# PT2 -0.06180146 0.00012328 +# rPT2 -0.06122068 0.00012212 +# +# E+PT2 -247.56905992 0.00012328 +# E+rPT2 -247.56847914 0.00012212 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 4.403540102933251E-003 + E = -247.507258458655 + Variance = 0.424862060159383 +/- 9.915982642314559E-004 + PT norm = 9.739924335996411E-002 +/- 8.525153171592121E-005 + PT2 = -6.180145843552801E-002 +/- 1.232810476756143E-004 + rPT2 = -6.122068154615737E-002 +/- 1.221225186505737E-004 + E+PT2 = -247.569059917091 +/- 1.232810476756143E-004 + E+rPT2 = -247.568479140202 +/- 1.221225186505737E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.931210893256 + Vee = 287.551823905029 + Vecp = 0.000000000000000E+000 + T = 247.350150959730 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0700 -247.59495307 + -0.0796 -247.59478410 + -0.0900 -247.59491059 + -0.1021 -247.59418432 + -0.1162 -247.59332590 + -0.1328 -247.59308119 + -0.1538 -247.59266161 + =========== =================== + +* Number of unique alpha determinants 381605 +* Number of unique beta determinants 381566 + +.. >>>>> [ RES MEM : 7.215481 GB ] [ VIRT MEM : 16.917423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36463.573431 s ] [ CPU TIME: 2211811.362899 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) 9.346913032233715 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.5072584586 0.004404 0.193E-02 + 1 -247.5185787585 0.003966 0.197E-03 + 2 -247.5188106594 0.003978 0.142E-04 + 3 -247.5188456943 0.003997 0.235E-05 + 4 -247.5188534706 0.003999 0.571E-06 + 5 -247.5188557329 0.003992 0.146E-06 + 6 -247.5188562908 0.003990 0.365E-07 + 7 -247.5188564326 0.003991 0.850E-08 + 8 -247.5188564638 0.003991 0.180E-08 + 9 -247.5188564703 0.003992 0.380E-09 + 10 -247.5188564716 0.003992 0.755E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.173843 GB ] [ VIRT MEM : 22.762356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67314.539045 s ] [ CPU TIME: 2246729.542913 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.705170 GB ] [ VIRT MEM : 16.354137 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67315.157104 s ] [ CPU TIME: 2246743.716232 s ] <<<<< .. + +* Energy of state 1 -247.5188564715778 +* S^2 of state 1 0.3992027848040650E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 6.715275 GB ] [ VIRT MEM : 16.374161 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67349.013450 s ] [ CPU TIME: 2247031.442385 s ] <<<<< .. + +* Number of generators 5242868 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.905121 GB ] [ VIRT MEM : 16.632397 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67351.650043 s ] [ CPU TIME: 2247151.216964 s ] <<<<< .. + +* Number of selectors 5242868 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -247.5188564715778 + +.. >>>>> [ RES MEM : 7.608387 GB ] [ VIRT MEM : 17.336510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67354.099455 s ] [ CPU TIME: 2247363.909149 s ] <<<<< .. + +* Number of generators 5242868 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.608387 GB ] [ VIRT MEM : 17.336510 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67354.171032 s ] [ CPU TIME: 2247363.980600 s ] <<<<< .. + +* Number of selectors 5242868 +* pt2_n_tasks_max 525 +* Number of tasks 5615942 +* Number of fragmented tasks 9933 +* Number of threads for PT2 128 +* Memory (Gb) 65.75576909020543 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.575330 0.193E-02 0.399459 0.212E-01 0.008415 0.156E-03 4882.0804 + 4 -247.575586 0.133E-02 0.401909 0.144E-01 0.008427 0.110E-03 5872.4007 + 5 -247.574920 0.123E-02 0.396552 0.123E-01 0.008342 0.123E-03 6653.8494 + 6 -247.574677 0.102E-02 0.393777 0.102E-01 0.008319 0.102E-03 7468.5249 + 7 -247.574009 0.110E-02 0.387721 0.106E-01 0.008250 0.113E-03 7997.9580 + 8 -247.573983 0.951E-03 0.386021 0.924E-02 0.008274 0.102E-03 8795.2850 + 9 -247.573674 0.892E-03 0.383988 0.835E-02 0.008224 0.103E-03 9530.1687 + 10 -247.573310 0.881E-03 0.380813 0.815E-02 0.008183 0.101E-03 9622.1195 + 11 -247.573475 0.813E-03 0.381952 0.742E-02 0.008210 0.951E-04 9753.6941 + 12 -247.573157 0.810E-03 0.380650 0.686E-02 0.008145 0.113E-03 10021.9876 + 13 -247.573307 0.756E-03 0.382305 0.647E-02 0.008157 0.105E-03 10159.2629 + 14 -247.573258 0.702E-03 0.382525 0.600E-02 0.008143 0.975E-04 10638.2838 + 15 -247.573386 0.673E-03 0.383319 0.571E-02 0.008162 0.927E-04 10919.2314 + 16 -247.573281 0.639E-03 0.382801 0.535E-02 0.008140 0.898E-04 10975.1920 + 17 -247.573636 0.697E-03 0.385889 0.589E-02 0.008180 0.936E-04 11082.8046 + 18 -247.573124 0.834E-03 0.381669 0.692E-02 0.008119 0.109E-03 11230.9947 + 19 -247.573211 0.793E-03 0.382059 0.656E-02 0.008136 0.104E-03 11594.3560 + 20 -247.573028 0.775E-03 0.380746 0.636E-02 0.008110 0.103E-03 11987.0440 + 21 -247.572778 0.775E-03 0.378411 0.646E-02 0.008085 0.100E-03 12047.5476 + 22 -247.572961 0.761E-03 0.379765 0.631E-02 0.008110 0.992E-04 12171.7587 + 23 -247.572656 0.787E-03 0.377285 0.649E-02 0.008070 0.103E-03 12289.5933 + 24 -247.572608 0.755E-03 0.376714 0.624E-02 0.008068 0.986E-04 12426.3768 + 25 -247.572421 0.748E-03 0.375352 0.613E-02 0.008043 0.978E-04 12540.8433 + 26 -247.572420 0.723E-03 0.375446 0.596E-02 0.008040 0.942E-04 12629.1133 + 27 -247.572410 0.696E-03 0.375608 0.574E-02 0.008034 0.908E-04 12962.8986 + 28 -247.572380 0.671E-03 0.375176 0.554E-02 0.008035 0.875E-04 13223.0508 + 29 -247.572719 0.727E-03 0.377592 0.581E-02 0.008083 0.976E-04 13483.0589 + 30 -247.572677 0.703E-03 0.377277 0.562E-02 0.008078 0.945E-04 13736.3693 + 31 -247.572553 0.691E-03 0.376551 0.549E-02 0.008056 0.940E-04 13834.7470 + 32 -247.572371 0.694E-03 0.374729 0.562E-02 0.008039 0.926E-04 13977.6355 + 33 -247.572492 0.684E-03 0.376017 0.558E-02 0.008048 0.909E-04 14081.2851 + 34 -247.572591 0.671E-03 0.377154 0.553E-02 0.008054 0.883E-04 14306.3930 + 35 -247.572615 0.652E-03 0.377496 0.538E-02 0.008055 0.858E-04 14416.5684 + 36 -247.572645 0.636E-03 0.377297 0.522E-02 0.008068 0.843E-04 14522.9471 + 37 -247.572711 0.622E-03 0.378007 0.513E-02 0.008072 0.821E-04 14637.6960 + 38 -247.572730 0.605E-03 0.378390 0.500E-02 0.008071 0.799E-04 14719.4883 + 39 -247.572751 0.590E-03 0.378726 0.488E-02 0.008070 0.778E-04 14829.0325 + 40 -247.572774 0.576E-03 0.379221 0.478E-02 0.008067 0.761E-04 14933.8164 + 41 -247.572856 0.568E-03 0.380010 0.473E-02 0.008075 0.746E-04 15116.7888 + 42 -247.572864 0.548E-03 0.380280 0.458E-02 0.008072 0.724E-04 15309.1068 + 43 -247.572895 0.536E-03 0.380461 0.447E-02 0.008077 0.709E-04 15506.2136 + 44 -247.572824 0.532E-03 0.379939 0.442E-02 0.008066 0.706E-04 15568.3301 + 45 -247.572836 0.520E-03 0.380188 0.432E-02 0.008066 0.691E-04 15642.2729 + 46 -247.572794 0.510E-03 0.379986 0.423E-02 0.008058 0.679E-04 15664.5603 + 47 -247.572694 0.510E-03 0.379236 0.419E-02 0.008043 0.685E-04 15776.5977 + 48 -247.572686 0.499E-03 0.379206 0.410E-02 0.008044 0.670E-04 15851.4132 + 49 -247.572756 0.494E-03 0.379933 0.408E-02 0.008051 0.660E-04 15909.6709 + 50 -247.572826 0.489E-03 0.380643 0.409E-02 0.008058 0.647E-04 16007.7896 + 51 -247.572776 0.481E-03 0.380108 0.404E-02 0.008054 0.635E-04 16073.5250 + 52 -247.572941 0.500E-03 0.381348 0.416E-02 0.008076 0.662E-04 16145.2135 + 53 -247.572918 0.491E-03 0.381055 0.409E-02 0.008076 0.649E-04 16188.1521 + 54 -247.572965 0.480E-03 0.381207 0.397E-02 0.008085 0.640E-04 16278.8156 + 55 -247.573021 0.474E-03 0.381734 0.393E-02 0.008092 0.632E-04 16346.5854 + 56 -247.572972 0.468E-03 0.381182 0.390E-02 0.008089 0.621E-04 16384.3026 + 57 -247.572954 0.458E-03 0.380945 0.381E-02 0.008089 0.608E-04 16394.2138 + 58 -247.572918 0.451E-03 0.380680 0.376E-02 0.008084 0.600E-04 16479.3317 + 59 -247.573070 0.469E-03 0.381980 0.392E-02 0.008102 0.618E-04 16498.6582 + 60 -247.573046 0.464E-03 0.381904 0.388E-02 0.008097 0.612E-04 16550.5128 + 61 -247.573131 0.464E-03 0.382564 0.387E-02 0.008108 0.612E-04 16623.6857 + 62 -247.573120 0.457E-03 0.382539 0.381E-02 0.008106 0.603E-04 16681.8582 + 63 -247.573213 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0.008014 0.148E-04 35380.8570 + 1057 -247.572574 0.112E-03 0.379456 0.918E-03 0.008014 0.147E-04 35386.9064 + 1058 -247.572579 0.112E-03 0.379495 0.918E-03 0.008014 0.147E-04 35390.3002 + 1059 -247.572577 0.112E-03 0.379491 0.917E-03 0.008014 0.147E-04 35408.0673 + 1060 -247.572576 0.112E-03 0.379483 0.916E-03 0.008014 0.147E-04 35409.9502 + 1061 -247.572571 0.112E-03 0.379438 0.917E-03 0.008013 0.147E-04 35418.8785 + 1062 -247.572571 0.112E-03 0.379434 0.916E-03 0.008013 0.147E-04 35423.4253 + 1063 -247.572573 0.112E-03 0.379448 0.915E-03 0.008013 0.147E-04 35435.0633 + 1064 -247.572573 0.111E-03 0.379445 0.914E-03 0.008014 0.147E-04 35442.6161 + 1065 -247.572578 0.111E-03 0.379485 0.914E-03 0.008014 0.147E-04 35444.6088 + 1066 -247.572575 0.111E-03 0.379458 0.914E-03 0.008014 0.147E-04 35449.0871 + 1067 -247.572575 0.111E-03 0.379457 0.913E-03 0.008014 0.146E-04 35463.1898 + 1068 -247.572570 0.111E-03 0.379424 0.913E-03 0.008013 0.146E-04 35472.4028 + 1070 -247.572573 0.111E-03 0.379451 0.911E-03 0.008013 0.146E-04 35490.4695 + 1072 -247.572574 0.111E-03 0.379439 0.910E-03 0.008014 0.146E-04 35503.4043 + 1073 -247.572569 0.111E-03 0.379396 0.910E-03 0.008013 0.146E-04 35514.1089 + 1074 -247.572572 0.111E-03 0.379428 0.910E-03 0.008013 0.146E-04 35520.6903 + 1075 -247.572571 0.111E-03 0.379424 0.909E-03 0.008013 0.146E-04 35524.0117 + 1076 -247.572566 0.111E-03 0.379376 0.909E-03 0.008013 0.146E-04 35542.5629 + 1077 -247.572563 0.111E-03 0.379343 0.909E-03 0.008012 0.146E-04 35544.5392 + 1078 -247.572568 0.111E-03 0.379373 0.909E-03 0.008013 0.146E-04 35558.4992 + 1079 -247.572566 0.111E-03 0.379361 0.908E-03 0.008013 0.146E-04 35567.4581 + 1080 -247.572564 0.111E-03 0.379343 0.907E-03 0.008013 0.146E-04 35571.4195 + 1081 -247.572562 0.111E-03 0.379333 0.906E-03 0.008013 0.145E-04 35577.5525 + 1082 -247.572563 0.110E-03 0.379340 0.906E-03 0.008013 0.145E-04 35596.9935 + 1085 -247.572579 0.111E-03 0.379463 0.911E-03 0.008015 0.146E-04 35602.6779 + 1086 -247.572577 0.111E-03 0.379441 0.910E-03 0.008015 0.146E-04 35607.8430 + 1087 -247.572577 0.111E-03 0.379434 0.910E-03 0.008015 0.146E-04 35611.2839 + 1088 -247.572568 0.111E-03 0.379364 0.912E-03 0.008013 0.146E-04 35623.3738 + 1089 -247.572566 0.111E-03 0.379341 0.911E-03 0.008013 0.146E-04 35630.0402 + 1090 -247.572561 0.111E-03 0.379301 0.911E-03 0.008013 0.146E-04 35635.5565 + 1091 -247.572565 0.111E-03 0.379333 0.911E-03 0.008013 0.146E-04 35650.0973 + 1092 -247.572566 0.111E-03 0.379329 0.910E-03 0.008013 0.146E-04 35658.2249 + 1094 -247.572563 0.111E-03 0.379316 0.909E-03 0.008013 0.146E-04 35660.2139 + 1095 -247.572563 0.111E-03 0.379317 0.908E-03 0.008013 0.146E-04 35675.4558 + 1096 -247.572564 0.111E-03 0.379332 0.907E-03 0.008013 0.146E-04 35684.0055 + 1097 -247.572562 0.111E-03 0.379311 0.906E-03 0.008013 0.146E-04 35690.4139 + 1098 -247.572565 0.111E-03 0.379331 0.906E-03 0.008013 0.146E-04 35701.8548 + 1101 -247.572570 0.111E-03 0.379367 0.906E-03 0.008014 0.146E-04 35707.2133 + 1102 -247.572573 0.111E-03 0.379391 0.905E-03 0.008014 0.146E-04 35713.5919 + 1103 -247.572572 0.110E-03 0.379377 0.904E-03 0.008014 0.145E-04 35729.1628 + 1105 -247.572571 0.110E-03 0.379374 0.903E-03 0.008014 0.145E-04 35735.9940 + 1106 -247.572573 0.110E-03 0.379389 0.902E-03 0.008014 0.145E-04 35748.2687 + 1107 -247.572569 0.110E-03 0.379353 0.902E-03 0.008014 0.145E-04 35760.8202 + 1109 -247.572570 0.110E-03 0.379359 0.901E-03 0.008014 0.145E-04 35763.0430 + 1110 -247.572572 0.110E-03 0.379386 0.900E-03 0.008014 0.145E-04 35768.2888 + 1111 -247.572572 0.110E-03 0.379388 0.899E-03 0.008014 0.145E-04 35779.6363 + 1113 -247.572574 0.110E-03 0.379407 0.898E-03 0.008014 0.144E-04 35781.7664 + 1114 -247.572571 0.110E-03 0.379381 0.897E-03 0.008014 0.144E-04 35785.6729 + 1115 -247.572571 0.109E-03 0.379375 0.897E-03 0.008014 0.144E-04 35790.3543 + 1116 -247.572570 0.109E-03 0.379361 0.896E-03 0.008014 0.144E-04 35796.0813 + 1117 -247.572570 0.109E-03 0.379358 0.895E-03 0.008014 0.144E-04 35805.3879 + 1118 -247.572566 0.109E-03 0.379317 0.895E-03 0.008013 0.144E-04 35812.0984 + 1119 -247.572567 0.109E-03 0.379339 0.895E-03 0.008014 0.144E-04 35833.9047 + 1122 -247.572564 0.109E-03 0.379306 0.893E-03 0.008013 0.143E-04 35840.4893 + 1123 -247.572568 0.109E-03 0.379355 0.893E-03 0.008013 0.143E-04 35852.8974 + 1124 -247.572563 0.109E-03 0.379319 0.893E-03 0.008013 0.143E-04 35860.6130 + 1126 -247.572559 0.109E-03 0.379285 0.892E-03 0.008012 0.143E-04 35871.7440 + 1127 -247.572558 0.109E-03 0.379268 0.891E-03 0.008012 0.143E-04 35886.4398 + 1128 -247.572554 0.109E-03 0.379236 0.891E-03 0.008012 0.143E-04 35893.7649 + 1130 -247.572566 0.109E-03 0.379354 0.896E-03 0.008013 0.143E-04 35915.7073 + 1132 -247.572571 0.109E-03 0.379397 0.897E-03 0.008014 0.144E-04 35917.5904 + 1133 -247.572572 0.109E-03 0.379415 0.896E-03 0.008014 0.143E-04 35922.5042 + 1134 -247.572574 0.109E-03 0.379427 0.896E-03 0.008014 0.143E-04 35935.9359 + 1136 -247.572574 0.109E-03 0.379438 0.894E-03 0.008014 0.143E-04 35941.7109 + 1138 -247.572575 0.109E-03 0.379437 0.893E-03 0.008014 0.143E-04 35956.0064 + 1140 -247.572584 0.109E-03 0.379521 0.894E-03 0.008015 0.143E-04 35966.8691 + 1141 -247.572584 0.109E-03 0.379514 0.893E-03 0.008015 0.143E-04 35970.7501 + 1142 -247.572583 0.109E-03 0.379498 0.893E-03 0.008015 0.143E-04 35976.1414 + 1143 -247.572577 0.109E-03 0.379449 0.893E-03 0.008014 0.143E-04 35983.8661 + 1144 -247.572577 0.109E-03 0.379455 0.892E-03 0.008014 0.143E-04 35991.0784 + 1145 -247.572575 0.109E-03 0.379441 0.892E-03 0.008014 0.143E-04 35995.7812 + 1146 -247.572576 0.108E-03 0.379447 0.891E-03 0.008014 0.142E-04 35999.9266 + 1147 -247.572582 0.109E-03 0.379489 0.891E-03 0.008015 0.143E-04 36019.5435 + 1149 -247.572585 0.109E-03 0.379510 0.892E-03 0.008015 0.143E-04 36025.3432 + 1150 -247.572587 0.109E-03 0.379528 0.891E-03 0.008016 0.143E-04 36029.2265 + 1151 -247.572579 0.109E-03 0.379462 0.893E-03 0.008015 0.143E-04 36046.7461 + 1153 -247.572582 0.109E-03 0.379482 0.893E-03 0.008015 0.143E-04 36053.6085 + 1154 -247.572582 0.109E-03 0.379480 0.892E-03 0.008015 0.143E-04 36057.3550 + 1155 -247.572582 0.109E-03 0.379475 0.891E-03 0.008015 0.143E-04 36074.0754 + 1157 -247.572587 0.109E-03 0.379514 0.890E-03 0.008016 0.143E-04 36075.1190 + 1158 -247.572582 0.109E-03 0.379478 0.890E-03 0.008015 0.142E-04 36077.8424 + 1159 -247.572568 0.107E-03 0.379358 0.880E-03 0.008014 0.140E-04 36088.0155 + 1160 -247.572569 0.107E-03 0.379368 0.879E-03 0.008014 0.140E-04 36097.2845 + 1161 -247.572568 0.107E-03 0.379369 0.878E-03 0.008014 0.140E-04 36101.4703 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.013568095333020E-003 + ------- + +.. >>>>> [ RES MEM : 7.828186 GB ] [ VIRT MEM : 17.669422 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103479.178091 s ] [ CPU TIME: 6853344.740766 s ] <<<<< .. + +* Number of generators 5242868 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.829926 GB ] [ VIRT MEM : 17.671375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103479.306628 s ] [ CPU TIME: 6853344.868559 s ] <<<<< .. + +* Number of selectors 5242868 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9378217137650460 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.51885647 +# PT2 -0.05371104 0.00010663 +# rPT2 -0.05328404 0.00010579 +# +# E+PT2 -247.57256751 0.00010663 +# E+rPT2 -247.57214052 0.00010579 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.992027848040650E-003 + E = -247.518856471578 + Variance = 0.379359828788101 +/- 8.773707672576523E-004 + PT norm = 8.951853492619849E-002 +/- 7.797937611121324E-005 + PT2 = -5.371103885730782E-002 +/- 1.066333848354175E-004 + rPT2 = -5.328404354595760E-002 +/- 1.057856642117466E-004 + E+PT2 = -247.572567510435 +/- 1.066333848354175E-004 + E+rPT2 = -247.572140515124 +/- 1.057856642117466E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.940055473068 + Vee = 287.527569121497 + Vecp = 0.000000000000000E+000 + T = 247.371652310151 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0612 -247.59672181 + -0.0700 -247.59585842 + -0.0796 -247.59541282 + -0.0900 -247.59529727 + -0.1021 -247.59468263 + -0.1162 -247.59392396 + -0.1328 -247.59359953 + =========== =================== + +* Number of unique alpha determinants 649557 +* Number of unique beta determinants 649564 + +.. >>>>> [ RES MEM : 9.208874 GB ] [ VIRT MEM : 19.243855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114265.093715 s ] [ CPU TIME: 6865376.806813 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) 18.09716214612126 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.5188564716 0.003992 0.170E-02 + 1 -247.5292361432 0.003515 0.165E-03 + 2 -247.5294527755 0.003521 0.110E-04 + 3 -247.5294825506 0.003543 0.197E-05 + 4 -247.5294894656 0.003542 0.522E-06 + 5 -247.5294915126 0.003536 0.140E-06 + 6 -247.5294920573 0.003534 0.385E-07 + 7 -247.5294922128 0.003534 0.962E-08 + 8 -247.5294922508 0.003534 0.233E-08 + 9 -247.5294922594 0.003535 0.544E-09 + 10 -247.5294922613 0.003535 0.122E-09 + 11 -247.5294922618 0.003535 0.276E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 20.871590 GB ] [ VIRT MEM : 32.107525 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169381.303355 s ] [ CPU TIME: 6926909.767909 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.465378 GB ] [ VIRT MEM : 19.293056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169382.507520 s ] [ CPU TIME: 6926911.990208 s ] <<<<< .. + +* Energy of state 1 -247.5294922617886 +* S^2 of state 1 0.3534781953395765E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 9.492142 GB ] [ VIRT MEM : 19.332611 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169451.618834 s ] [ CPU TIME: 6927439.273353 s ] <<<<< .. + +* Number of generators 10485735 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.136768 GB ] [ VIRT MEM : 19.255844 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169457.199715 s ] [ CPU TIME: 6927600.582009 s ] <<<<< .. + +* Number of selectors 10485735 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -247.5294922617886 + +.. >>>>> [ RES MEM : 10.781136 GB ] [ VIRT MEM : 20.897469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169463.675816 s ] [ CPU TIME: 6928151.365631 s ] <<<<< .. + +* Number of generators 10485735 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 10.859119 GB ] [ VIRT MEM : 20.975597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169463.818991 s ] [ CPU TIME: 6928151.508665 s ] <<<<< .. + +* Number of selectors 10485735 +* pt2_n_tasks_max 870 +* Number of tasks 11073123 +* Number of fragmented tasks 10766 +* Number of threads for PT2 128 +* Memory (Gb) 66.35032790694386 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.573013 0.184E-02 0.317836 0.167E-01 0.006308 0.222E-03 931.0167 + 4 -247.573343 0.128E-02 0.321077 0.117E-01 0.006337 0.152E-03 1112.9610 + 5 -247.575269 0.228E-02 0.337785 0.199E-01 0.006574 0.280E-03 1270.8680 + 6 -247.574813 0.190E-02 0.332840 0.169E-01 0.006528 0.230E-03 1445.6476 + 7 -247.575744 0.187E-02 0.338500 0.153E-01 0.006680 0.250E-03 1536.7391 + 8 -247.575741 0.160E-02 0.337510 0.132E-01 0.006690 0.215E-03 1682.5780 + 9 -247.576017 0.144E-02 0.339147 0.117E-01 0.006733 0.194E-03 1814.8976 + 10 -247.576624 0.142E-02 0.344037 0.116E-01 0.006809 0.190E-03 1840.0356 + 11 -247.576515 0.129E-02 0.343182 0.105E-01 0.006794 0.172E-03 1871.5496 + 12 -247.575981 0.130E-02 0.338965 0.106E-01 0.006722 0.173E-03 1928.2645 + 13 -247.575965 0.120E-02 0.338179 0.977E-02 0.006732 0.159E-03 1950.6285 + 14 -247.575917 0.111E-02 0.337514 0.906E-02 0.006728 0.147E-03 2040.7742 + 15 -247.575835 0.103E-02 0.336508 0.847E-02 0.006720 0.137E-03 2107.2547 + 16 -247.575685 0.975E-03 0.335716 0.794E-02 0.006696 0.130E-03 2113.2096 + 17 -247.575426 0.952E-03 0.333790 0.771E-02 0.006657 0.128E-03 2144.0817 + 18 -247.575634 0.922E-03 0.335291 0.742E-02 0.006686 0.124E-03 2183.7742 + 19 -247.575713 0.877E-03 0.336043 0.707E-02 0.006693 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+ 1720 -247.575795 0.953E-04 0.336205 0.803E-03 0.006715 0.122E-04 8647.2591 + 1763 -247.575762 0.927E-04 0.335966 0.783E-03 0.006710 0.118E-04 8661.0001 + 1774 -247.575764 0.923E-04 0.335976 0.779E-03 0.006711 0.118E-04 8666.8707 + 1775 -247.575761 0.923E-04 0.335958 0.779E-03 0.006710 0.118E-04 8687.9332 + 1833 -247.575747 0.908E-04 0.335865 0.767E-03 0.006708 0.116E-04 8688.9769 + 1876 -247.575744 0.898E-04 0.335849 0.759E-03 0.006708 0.114E-04 8693.3385 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.699488575377645E-003 + ------- + +.. >>>>> [ RES MEM : 10.749172 GB ] [ VIRT MEM : 21.117493 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178203.001494 s ] [ CPU TIME: 8035857.252974 s ] <<<<< .. + +* Number of generators 10485735 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.674702 GB ] [ VIRT MEM : 21.042294 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178203.268025 s ] [ CPU TIME: 8035857.518504 s ] <<<<< .. + +* Number of selectors 10485735 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9466574573529942 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.52949226 +# PT2 -0.04619226 0.00008715 +# rPT2 -0.04588485 0.00008657 +# +# E+PT2 -247.57568452 0.00008715 +# E+rPT2 -247.57537711 0.00008657 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.534781953395765E-003 + E = -247.529492261789 + Variance = 0.335389214087048 +/- 7.393482678910684E-004 + PT norm = 8.185040363600930E-002 +/- 6.761763227845752E-005 + PT2 = -4.619225508393866E-002 +/- 8.715021306326505E-005 + rPT2 = -4.588485005521085E-002 +/- 8.657023675118275E-005 + E+PT2 = -247.575684516873 +/- 8.715021306326505E-005 + E+rPT2 = -247.575377111844 +/- 8.657023675118275E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.946836426144 + Vee = 287.504229769623 + Vecp = 0.000000000000000E+000 + T = 247.391136824891 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0533 -247.59544832 + -0.0612 -247.59605382 + -0.0700 -247.59581003 + -0.0796 -247.59553815 + -0.0900 -247.59542499 + -0.1021 -247.59494584 + -0.1162 -247.59431038 + =========== =================== + +* Number of unique alpha determinants 1111312 +* Number of unique beta determinants 1111543 + +.. >>>>> [ RES MEM : 15.007092 GB ] [ VIRT MEM : 25.174339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178663.691543 s ] [ CPU TIME: 8039304.317550 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 35.20955944061279 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.5294922618 0.003535 0.150E-02 + 1 -247.5389115570 0.003051 0.125E-03 + 2 -247.5391075385 0.003060 0.876E-05 + 3 -247.5391341165 0.003082 0.139E-05 + 4 -247.5391399079 0.003080 0.414E-06 + 5 -247.5391414456 0.003075 0.112E-06 + 6 -247.5391418787 0.003073 0.352E-07 + 7 -247.5391420142 0.003073 0.100E-07 + 8 -247.5391420516 0.003073 0.251E-08 + 9 -247.5391420611 0.003073 0.642E-09 + 10 -247.5391420634 0.003073 0.148E-09 + 11 -247.5391420639 0.003073 0.330E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 37.199413 GB ] [ VIRT MEM : 50.108990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182370.059174 s ] [ CPU TIME: 8054938.090726 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.230721 GB ] [ VIRT MEM : 24.325279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182372.453018 s ] [ CPU TIME: 8054940.475449 s ] <<<<< .. + +* Energy of state 1 -247.5391420639298 +* S^2 of state 1 0.3073105922637225E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 14.221321 GB ] [ VIRT MEM : 24.325279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182513.369438 s ] [ CPU TIME: 8055888.164997 s ] <<<<< .. + +* Number of generators 20971466 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.684181 GB ] [ VIRT MEM : 24.955227 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182525.330434 s ] [ CPU TIME: 8056143.604255 s ] <<<<< .. + +* Number of selectors 20971466 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -247.5391420639298 + +.. >>>>> [ RES MEM : 17.527809 GB ] [ VIRT MEM : 27.783245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182540.586988 s ] [ CPU TIME: 8057423.042598 s ] <<<<< .. + +* Number of generators 20971466 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 17.527809 GB ] [ VIRT MEM : 27.783245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182540.928749 s ] [ CPU TIME: 8057423.384197 s ] <<<<< .. + +* Number of selectors 20971466 +* pt2_n_tasks_max 870 +* Number of tasks 21592577 +* Number of fragmented tasks 11640 +* Number of threads for PT2 128 +* Memory (Gb) 67.49368628047407 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.576381 0.424E-02 0.279216 0.349E-01 0.005247 0.534E-03 1892.8830 + 4 -247.576176 0.285E-02 0.278097 0.235E-01 0.005221 0.359E-03 2268.3576 + 5 -247.577660 0.268E-02 0.291495 0.228E-01 0.005393 0.328E-03 2582.1625 + 6 -247.579287 0.275E-02 0.304504 0.229E-01 0.005597 0.340E-03 2902.9747 + 7 -247.579459 0.231E-02 0.304934 0.192E-01 0.005632 0.287E-03 3095.5544 + 8 -247.578294 0.233E-02 0.294628 0.197E-01 0.005492 0.286E-03 3411.3776 + 9 -247.578952 0.215E-02 0.299123 0.179E-01 0.005584 0.269E-03 3682.7535 + 10 -247.578686 0.194E-02 0.296227 0.162E-01 0.005557 0.242E-03 3750.6561 + 11 -247.578475 0.176E-02 0.295457 0.146E-01 0.005516 0.222E-03 3803.9120 + 12 -247.578626 0.161E-02 0.296577 0.134E-01 0.005533 0.203E-03 3922.2096 + 13 -247.578501 0.148E-02 0.294897 0.124E-01 0.005528 0.186E-03 3980.6210 + 14 -247.578329 0.138E-02 0.293690 0.115E-01 0.005505 0.174E-03 4163.6171 + 15 -247.578668 0.133E-02 0.296239 0.110E-01 0.005552 0.169E-03 4207.8572 + 16 -247.578669 0.124E-02 0.295659 0.103E-01 0.005559 0.158E-03 4239.8275 + 17 -247.578526 0.118E-02 0.294000 0.981E-02 0.005547 0.149E-03 4271.5028 + 18 -247.578382 0.112E-02 0.292908 0.929E-02 0.005528 0.141E-03 4363.5866 + 19 -247.578344 0.106E-02 0.292547 0.879E-02 0.005524 0.134E-03 4527.4697 + 20 -247.578438 0.101E-02 0.292418 0.833E-02 0.005552 0.130E-03 4720.7140 + 21 -247.578421 0.957E-03 0.292368 0.792E-02 0.005549 0.124E-03 4734.3773 + 22 -247.578175 0.945E-03 0.290611 0.775E-02 0.005513 0.123E-03 4794.0707 + 23 -247.577891 0.947E-03 0.288080 0.784E-02 0.005481 0.122E-03 4837.7761 + 24 -247.577949 0.908E-03 0.288651 0.752E-02 0.005487 0.117E-03 4902.2302 + 25 -247.578151 0.893E-03 0.290512 0.743E-02 0.005508 0.115E-03 4947.1799 + 26 -247.578070 0.861E-03 0.290013 0.715E-02 0.005495 0.111E-03 4985.1788 + 27 -247.577992 0.832E-03 0.289439 0.690E-02 0.005485 0.107E-03 5133.1035 + 28 -247.578159 0.818E-03 0.290614 0.673E-02 0.005508 0.106E-03 5270.1544 + 29 -247.578264 0.797E-03 0.291827 0.660E-02 0.005518 0.103E-03 5398.6494 + 30 -247.578603 0.841E-03 0.294598 0.696E-02 0.005560 0.108E-03 5517.3084 + 31 -247.578443 0.829E-03 0.293367 0.684E-02 0.005539 0.107E-03 5595.9869 + 32 -247.578306 0.812E-03 0.292264 0.669E-02 0.005521 0.105E-03 5682.8250 + 33 -247.578422 0.795E-03 0.293269 0.656E-02 0.005536 0.102E-03 5718.6226 + 34 -247.578483 0.775E-03 0.293868 0.640E-02 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17484.8604 + 2341 -247.578856 0.803E-04 0.296589 0.688E-03 0.005599 0.101E-04 17500.6411 + 2361 -247.578863 0.800E-04 0.296668 0.686E-03 0.005600 0.101E-04 17502.2928 + 2363 -247.578864 0.799E-04 0.296679 0.686E-03 0.005600 0.100E-04 17509.4575 + 2391 -247.578845 0.783E-04 0.296511 0.673E-03 0.005597 0.982E-05 17522.7587 + 2392 -247.578844 0.783E-04 0.296508 0.672E-03 0.005597 0.982E-05 17564.1014 + 2489 -247.578844 0.767E-04 0.296507 0.659E-03 0.005597 0.962E-05 17569.8527 + 2493 -247.578843 0.767E-04 0.296494 0.658E-03 0.005597 0.962E-05 17571.0729 + 2500 -247.578844 0.766E-04 0.296499 0.657E-03 0.005597 0.961E-05 17572.5290 + 2510 -247.578846 0.764E-04 0.296529 0.657E-03 0.005597 0.959E-05 17574.6054 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.597413384700361E-003 + ------- + +.. >>>>> [ RES MEM : 16.053246 GB ] [ VIRT MEM : 27.609447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200205.002508 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971466 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.053257 GB ] [ VIRT MEM : 27.609447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200205.513158 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971466 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9542723841849028 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.53914206 +# PT2 -0.03970408 0.00007628 +# rPT2 -0.03948307 0.00007586 +# +# E+PT2 -247.57884614 0.00007628 +# E+rPT2 -247.57862514 0.00007586 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 3.073105922637225E-003 + E = -247.539142063930 + Variance = 0.296523094593343 +/- 6.554857682691233E-004 + PT norm = 7.481586318890106E-002 +/- 6.392931991830543E-005 + PT2 = -3.970407531422482E-002 +/- 7.628111184493628E-005 + rPT2 = -3.948307223721514E-002 +/- 7.585651159163658E-005 + E+PT2 = -247.578846139244 +/- 7.628111184493628E-005 + E+rPT2 = -247.578625136167 +/- 7.585651159163658E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.949325063663 + Vee = 287.480030192308 + Vecp = 0.000000000000000E+000 + T = 247.408175237584 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0459 -247.59865738 + -0.0533 -247.59705825 + -0.0612 -247.59680425 + -0.0700 -247.59641157 + -0.0796 -247.59606398 + -0.0900 -247.59586193 + -0.1021 -247.59540781 + =========== =================== + +* Number of unique alpha determinants 1918675 +* Number of unique beta determinants 1917637 diff --git a/output/pyridine_opt.fci2.out b/output/pyridine_opt.fci2.out new file mode 100644 index 0000000..10c4a98 --- /dev/null +++ b/output/pyridine_opt.fci2.out @@ -0,0 +1,2426 @@ +Master : irene4139 +Slaves : irene6102,irene4157,irene4158,irene6096,irene6104,irene6101,irene6112,irene6098,irene6095 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 pyridine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 24/06/2021 22:36:11 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : pyridine_opt + + +Task server running : tcp://10.131.0.178:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000343 s ] [ CPU TIME: 0.042739 s ] <<<<< .. + +* mo_num 109 + MO map initialized: 17973010 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067384 s ] [ CPU TIME: 3.938703 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019039 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071602 s ] [ CPU TIME: 4.473226 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019039 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.079023 s ] [ CPU TIME: 5.414703 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019039 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091575 s ] [ CPU TIME: 7.009521 s ] <<<<< .. + + AO map initialized : 22247785 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019306 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096706 s ] [ CPU TIME: 7.651827 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019306 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.097347 s ] [ CPU TIME: 7.735879 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019367 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100846 s ] [ CPU TIME: 8.147483 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019367 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.101490 s ] [ CPU TIME: 8.231048 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019424 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.105790 s ] [ CPU TIME: 8.707576 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110004 s ] [ CPU TIME: 9.174699 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.111190 s ] [ CPU TIME: 9.326238 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019676 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.114362 s ] [ CPU TIME: 9.718704 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022160 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.187306 s ] [ CPU TIME: 14.570769 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022385 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.189813 s ] [ CPU TIME: 14.894250 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022427 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.192997 s ] [ CPU TIME: 15.299240 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022438 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.195822 s ] [ CPU TIME: 15.658732 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022461 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.201209 s ] [ CPU TIME: 16.343821 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.409999 +C 6.000000 0.000000 1.193268 -0.698884 +C 6.000000 0.000000 -1.193268 -0.698884 +C 6.000000 0.000000 1.139840 0.691474 +C 6.000000 0.000000 -1.139840 0.691474 +N 7.000000 0.000000 0.000000 1.390566 +H 1.000000 0.000000 0.000000 -2.490528 +H 1.000000 0.000000 2.147235 -1.204542 +H 1.000000 0.000000 -2.147235 -1.204542 +H 1.000000 0.000000 2.053520 1.271833 +H 1.000000 0.000000 -2.053520 1.271833 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0797 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 137.946691513062 MB + Number of AO integrals : 11682772 + cpu time : 385.377478000000 s + wall time : 3.42326998710632 s ( x 112.575835225243 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.183098 GB ] [ VIRT MEM : 9.022968 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.520076 s ] [ CPU TIME: 392.457351 s ] <<<<< .. + + Read mo_coef + Buffers : 44.88361 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.302242 GB ] [ VIRT MEM : 13.276379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.725865 s ] [ CPU TIME: 416.064780 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.302242 GB ] [ VIRT MEM : 13.276379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.726596 s ] [ CPU TIME: 416.163223 s ] <<<<< .. + + 26.95652 % in 4.13864707946777 s 342.818984985352 MB + Molecular integrals provided: + Size of MO map 342.818813323975 MB + Number of MO integrals: 17970501 + cpu time : 507.406105000000 s + wall time : 5.18218612670898 s ( x 97.9135238668540 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.279610 GB ] [ VIRT MEM : 10.128086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.723988 s ] [ CPU TIME: 903.207083 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.279610 GB ] [ VIRT MEM : 10.128086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.736489 s ] [ CPU TIME: 904.795467 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 20971520 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.279610 GB ] [ VIRT MEM : 10.128086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.760157 s ] [ CPU TIME: 907.802231 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.279610 GB ] [ VIRT MEM : 10.128086 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.760855 s ] [ CPU TIME: 907.891151 s ] <<<<< .. + +* Dimension of the psi arrays 20971520 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 2.533646 GB ] [ VIRT MEM : 11.379070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99.731511 s ] [ CPU TIME: 1680.749222 s ] <<<<< .. + + Read psi_coef 20971520 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 2.839912 GB ] [ VIRT MEM : 11.692554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.562034 s ] [ CPU TIME: 1879.528179 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.839912 GB ] [ VIRT MEM : 11.692554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.562735 s ] [ CPU TIME: 1879.528491 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.839912 GB ] [ VIRT MEM : 11.692554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.563306 s ] [ CPU TIME: 1879.528741 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1111312 +* Number of unique beta determinants 1111543 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 7.438126 GB ] [ VIRT MEM : 18.289803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.863209 s ] [ CPU TIME: 2960.021965 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 7.438126 GB ] [ VIRT MEM : 18.289803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.864155 s ] [ CPU TIME: 2960.128109 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 7.438126 GB ] [ VIRT MEM : 18.289803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 142.922960 s ] [ CPU TIME: 2966.479776 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 7.447517 GB ] [ VIRT MEM : 18.345287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.157918 s ] [ CPU TIME: 2996.204653 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 7.447517 GB ] [ VIRT MEM : 18.345287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.159506 s ] [ CPU TIME: 2996.409343 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 7.450718 GB ] [ VIRT MEM : 18.345287 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.288599 s ] [ CPU TIME: 3012.928343 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 7.131542 GB ] [ VIRT MEM : 16.879292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 470.204970 s ] [ CPU TIME: 3551.714585 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.131542 GB ] [ VIRT MEM : 16.879292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 470.205233 s ] [ CPU TIME: 3551.752904 s ] <<<<< .. + +* Nuclear repulsion energy 206.5219775698413 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 7.131542 GB ] [ VIRT MEM : 16.879292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 470.206098 s ] [ CPU TIME: 3551.861687 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 8.298306 GB ] [ VIRT MEM : 17.975010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 471.121251 s ] [ CPU TIME: 3577.512443 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.299519 GB ] [ VIRT MEM : 17.975143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 472.119244 s ] [ CPU TIME: 3610.202577 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 9.092873 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.172565 s ] [ CPU TIME: 3683.033669 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.092873 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.176426 s ] [ CPU TIME: 3683.033994 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.092873 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.180432 s ] [ CPU TIME: 3683.034276 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.092873 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.187382 s ] [ CPU TIME: 3683.034532 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.092873 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.212012 s ] [ CPU TIME: 3683.034892 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 9.092873 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.213465 s ] [ CPU TIME: 3683.035206 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 9.092873 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.214107 s ] [ CPU TIME: 3683.035485 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 9.092873 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.214735 s ] [ CPU TIME: 3683.035761 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 9.110397 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.227056 s ] [ CPU TIME: 3684.588465 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 9.110397 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.227809 s ] [ CPU TIME: 3684.687605 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 9.110397 GB ] [ VIRT MEM : 18.898689 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.228505 s ] [ CPU TIME: 3684.778499 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.735386 GB ] [ VIRT MEM : 19.524181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.426737 s ] [ CPU TIME: 3708.601916 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 9.878014 GB ] [ VIRT MEM : 19.680923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.649717 s ] [ CPU TIME: 3737.093811 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 9.878014 GB ] [ VIRT MEM : 19.680923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.656542 s ] [ CPU TIME: 3737.967357 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 9.878014 GB ] [ VIRT MEM : 19.680923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.765603 s ] [ CPU TIME: 3751.818479 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.878014 GB ] [ VIRT MEM : 19.680923 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 476.765867 s ] [ CPU TIME: 3751.852288 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 35.20955944061279 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.5391420639 0.003073 0.409E-10 + 1 -247.5391420640 0.003073 0.127E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 23.345375 GB ] [ VIRT MEM : 45.381248 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1128.596682 s ] [ CPU TIME: 6084.299891 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.751572 GB ] [ VIRT MEM : 19.597538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1129.343428 s ] [ CPU TIME: 6085.138613 s ] <<<<< .. + +* Energy of state 1 -247.5391420640147 +* S^2 of state 1 0.3073101953961990E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 8.956924 GB ] [ VIRT MEM : 18.798698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1279.790489 s ] [ CPU TIME: 7057.949420 s ] <<<<< .. + +* Number of generators 20971467 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 9.739365 GB ] [ VIRT MEM : 19.580933 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1280.634890 s ] [ CPU TIME: 7075.546512 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 9.898804 GB ] [ VIRT MEM : 19.737675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1280.845391 s ] [ CPU TIME: 7102.459105 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 9.898804 GB ] [ VIRT MEM : 19.737675 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1280.846317 s ] [ CPU TIME: 7102.581926 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.937778 GB ] [ VIRT MEM : 19.637192 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1291.896232 s ] [ CPU TIME: 7311.128961 s ] <<<<< .. + +* Number of selectors 20971467 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 12.766659 GB ] [ VIRT MEM : 22.451183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1293.142208 s ] [ CPU TIME: 7345.735989 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -247.5391420640147 + +.. >>>>> [ RES MEM : 14.723576 GB ] [ VIRT MEM : 24.409042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1305.092862 s ] [ CPU TIME: 8517.400533 s ] <<<<< .. + +* Number of generators 20971467 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 14.723576 GB ] [ VIRT MEM : 24.409042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1305.521415 s ] [ CPU TIME: 8517.828947 s ] <<<<< .. + +* Number of selectors 20971467 +* pt2_n_tasks_max 870 +* Number of tasks 21592578 +* Number of fragmented tasks 11640 +* Number of threads for PT2 128 +* Memory (Gb) 67.49368631500751 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 103 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 52.084270 GB ] [ VIRT MEM : 64.126518 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1361.768432 s ] [ CPU TIME: 9982.846862 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 62.774876 GB ] [ VIRT MEM : 81.241245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1368.649669 s ] [ CPU TIME: 10710.394065 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 62.776176 GB ] [ VIRT MEM : 81.241245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1368.650848 s ] [ CPU TIME: 10710.494039 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 62.777000 GB ] [ VIRT MEM : 81.309612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1368.651683 s ] [ CPU TIME: 10710.561878 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 62.788582 GB ] [ VIRT MEM : 81.309612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1368.659579 s ] [ CPU TIME: 10711.193678 s ] <<<<< .. + + 3 -247.574270 0.206E-02 0.256795 0.171E-01 0.005049 0.260E-03 2011.3882 + 4 -247.573998 0.141E-02 0.253994 0.119E-01 0.005028 0.175E-03 2412.7949 + 5 -247.576019 0.241E-02 0.271032 0.203E-01 0.005274 0.296E-03 2757.4405 + 6 -247.577970 0.283E-02 0.287339 0.237E-01 0.005511 0.345E-03 3103.7146 + 7 -247.578196 0.238E-02 0.289694 0.200E-01 0.005529 0.289E-03 3309.0076 + 8 -247.577479 0.218E-02 0.284811 0.179E-01 0.005423 0.271E-03 3647.6464 + 9 -247.577924 0.197E-02 0.287825 0.161E-01 0.005484 0.246E-03 3954.1150 + 10 -247.577881 0.175E-02 0.286687 0.144E-01 0.005490 0.220E-03 4011.8436 + 11 -247.578023 0.159E-02 0.289326 0.132E-01 0.005487 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-247.578830 0.102E-03 0.296282 0.871E-03 0.005598 0.128E-04 18063.6420 + 1612 -247.578832 0.102E-03 0.296301 0.871E-03 0.005598 0.128E-04 18068.3803 + 1613 -247.578834 0.102E-03 0.296318 0.871E-03 0.005598 0.128E-04 18071.3622 + 1614 -247.578830 0.102E-03 0.296288 0.871E-03 0.005598 0.128E-04 18080.3226 + 1617 -247.578833 0.102E-03 0.296313 0.869E-03 0.005598 0.127E-04 18107.4308 + 1623 -247.578836 0.102E-03 0.296331 0.870E-03 0.005598 0.127E-04 18122.7386 + 1625 -247.578832 0.101E-03 0.296299 0.870E-03 0.005598 0.127E-04 18124.2151 + 1630 -247.578828 0.101E-03 0.296258 0.868E-03 0.005598 0.127E-04 18138.2732 + 1632 -247.578827 0.101E-03 0.296253 0.867E-03 0.005598 0.127E-04 18142.0679 + 1633 -247.578828 0.101E-03 0.296259 0.866E-03 0.005598 0.127E-04 18144.8565 + 1646 -247.578823 0.101E-03 0.296224 0.865E-03 0.005597 0.127E-04 18151.3568 + 1650 -247.578831 0.101E-03 0.296294 0.864E-03 0.005598 0.127E-04 18157.2657 + 1651 -247.578828 0.101E-03 0.296274 0.863E-03 0.005598 0.127E-04 18161.8650 + 1654 -247.578828 0.101E-03 0.296263 0.862E-03 0.005598 0.126E-04 18162.8741 + 1657 -247.578834 0.101E-03 0.296332 0.865E-03 0.005598 0.127E-04 18164.9565 + 1658 -247.578833 0.101E-03 0.296320 0.865E-03 0.005598 0.126E-04 18197.1638 + 1659 -247.578832 0.101E-03 0.296309 0.864E-03 0.005598 0.126E-04 18199.6328 + 1666 -247.578836 0.101E-03 0.296343 0.863E-03 0.005599 0.126E-04 18229.9373 + 1667 -247.578836 0.101E-03 0.296337 0.862E-03 0.005598 0.126E-04 18232.7408 + 1676 -247.578833 0.100E-03 0.296318 0.861E-03 0.005598 0.126E-04 18233.9566 + 1690 -247.578806 0.990E-04 0.296116 0.850E-03 0.005594 0.124E-04 18238.1394 + 1692 -247.578810 0.989E-04 0.296141 0.849E-03 0.005595 0.124E-04 18239.2822 + 1694 -247.578810 0.988E-04 0.296145 0.848E-03 0.005595 0.124E-04 18255.4166 + 1698 -247.578806 0.986E-04 0.296104 0.846E-03 0.005594 0.124E-04 18258.2929 + 1701 -247.578808 0.985E-04 0.296116 0.845E-03 0.005595 0.123E-04 18289.4279 + 1709 -247.578796 0.983E-04 0.296022 0.844E-03 0.005593 0.123E-04 18301.2337 + 1718 -247.578798 0.981E-04 0.296039 0.842E-03 0.005593 0.123E-04 18320.3204 + 1720 -247.578796 0.980E-04 0.296019 0.841E-03 0.005593 0.123E-04 18324.3455 + 1733 -247.578797 0.977E-04 0.296028 0.838E-03 0.005593 0.122E-04 18325.5635 + 1736 -247.578792 0.975E-04 0.295977 0.837E-03 0.005593 0.122E-04 18328.6188 + 1738 -247.578791 0.974E-04 0.295975 0.836E-03 0.005593 0.122E-04 18329.8659 + 1740 -247.578789 0.973E-04 0.295960 0.835E-03 0.005592 0.122E-04 18331.1348 + 1741 -247.578785 0.974E-04 0.295923 0.836E-03 0.005592 0.122E-04 18340.3247 + 1745 -247.578783 0.972E-04 0.295908 0.834E-03 0.005592 0.122E-04 18347.2922 + 1747 -247.578781 0.971E-04 0.295891 0.834E-03 0.005591 0.122E-04 18377.4422 + 1748 -247.578780 0.971E-04 0.295882 0.833E-03 0.005591 0.122E-04 18378.8694 + 1754 -247.578776 0.969E-04 0.295846 0.831E-03 0.005591 0.121E-04 18390.3690 + 1764 -247.578774 0.965E-04 0.295829 0.828E-03 0.005591 0.121E-04 18410.0509 + 1766 -247.578775 0.964E-04 0.295836 0.828E-03 0.005591 0.121E-04 18416.9884 + 1784 -247.578780 0.957E-04 0.295889 0.821E-03 0.005591 0.120E-04 18419.5660 + 1785 -247.578778 0.957E-04 0.295879 0.821E-03 0.005591 0.120E-04 18422.0236 + 1786 -247.578777 0.956E-04 0.295872 0.821E-03 0.005591 0.120E-04 18427.4271 + 1789 -247.578779 0.955E-04 0.295893 0.819E-03 0.005591 0.120E-04 18433.3291 + 1791 -247.578777 0.954E-04 0.295878 0.819E-03 0.005591 0.120E-04 18434.6480 + 1795 -247.578775 0.953E-04 0.295849 0.817E-03 0.005590 0.119E-04 18469.8389 + 1801 -247.578771 0.950E-04 0.295814 0.815E-03 0.005590 0.119E-04 18479.6115 + 1812 -247.578775 0.947E-04 0.295838 0.812E-03 0.005591 0.119E-04 18503.7648 + 1813 -247.578776 0.947E-04 0.295849 0.812E-03 0.005591 0.119E-04 18522.3311 + 1842 -247.578762 0.940E-04 0.295719 0.806E-03 0.005589 0.118E-04 18529.7067 + 1843 -247.578760 0.939E-04 0.295701 0.806E-03 0.005589 0.118E-04 18568.5783 + 1844 -247.578760 0.939E-04 0.295703 0.806E-03 0.005589 0.118E-04 18576.8569 + 1849 -247.578765 0.937E-04 0.295745 0.804E-03 0.005589 0.117E-04 18578.5248 + 1859 -247.578763 0.934E-04 0.295726 0.802E-03 0.005589 0.117E-04 18588.3773 + 1860 -247.578766 0.934E-04 0.295756 0.802E-03 0.005590 0.117E-04 18596.0831 + 1862 -247.578769 0.933E-04 0.295769 0.801E-03 0.005590 0.117E-04 18598.6406 + 1867 -247.578766 0.932E-04 0.295750 0.799E-03 0.005590 0.117E-04 18602.9085 + 1871 -247.578770 0.930E-04 0.295775 0.798E-03 0.005590 0.117E-04 18609.1487 + 1887 -247.578775 0.925E-04 0.295832 0.794E-03 0.005591 0.116E-04 18610.8754 + 1888 -247.578766 0.920E-04 0.295784 0.792E-03 0.005589 0.115E-04 18614.9883 + 1892 -247.578763 0.919E-04 0.295748 0.790E-03 0.005589 0.115E-04 18616.6879 + 1893 -247.578764 0.919E-04 0.295756 0.790E-03 0.005589 0.115E-04 18620.8702 + 1896 -247.578764 0.918E-04 0.295756 0.790E-03 0.005589 0.115E-04 18651.2519 + 1906 -247.578760 0.916E-04 0.295720 0.788E-03 0.005588 0.115E-04 18662.8313 + 1932 -247.578770 0.912E-04 0.295820 0.785E-03 0.005589 0.114E-04 18674.8967 + 1942 -247.578762 0.910E-04 0.295751 0.783E-03 0.005588 0.114E-04 18679.7141 + 1946 -247.578762 0.908E-04 0.295751 0.781E-03 0.005588 0.113E-04 18690.3509 + 1960 -247.578769 0.904E-04 0.295806 0.778E-03 0.005589 0.113E-04 18695.6351 + 1969 -247.578762 0.901E-04 0.295749 0.775E-03 0.005589 0.112E-04 18700.5021 + 2005 -247.578764 0.891E-04 0.295736 0.767E-03 0.005589 0.111E-04 18704.8547 + 2013 -247.578768 0.890E-04 0.295772 0.766E-03 0.005590 0.111E-04 18706.9414 + 2016 -247.578766 0.889E-04 0.295763 0.765E-03 0.005589 0.111E-04 18710.3916 + 2017 -247.578764 0.889E-04 0.295756 0.765E-03 0.005589 0.111E-04 18736.4951 + 2027 -247.578761 0.886E-04 0.295727 0.763E-03 0.005589 0.111E-04 18749.7061 + 2033 -247.578759 0.884E-04 0.295716 0.761E-03 0.005588 0.110E-04 18755.6243 + 2034 -247.578758 0.883E-04 0.295712 0.761E-03 0.005588 0.110E-04 18758.1085 + 2050 -247.578760 0.880E-04 0.295730 0.758E-03 0.005588 0.110E-04 18765.3003 + 2062 -247.578767 0.876E-04 0.295774 0.755E-03 0.005589 0.109E-04 18784.2727 + 2111 -247.578797 0.854E-04 0.296026 0.737E-03 0.005593 0.106E-04 18807.8877 + 2129 -247.578791 0.850E-04 0.295990 0.734E-03 0.005592 0.106E-04 18821.4331 + 2147 -247.578801 0.847E-04 0.296068 0.731E-03 0.005593 0.105E-04 18837.7332 + 2155 -247.578800 0.846E-04 0.296060 0.730E-03 0.005593 0.105E-04 18851.8534 + 2158 -247.578800 0.845E-04 0.296059 0.729E-03 0.005593 0.105E-04 18854.6028 + 2191 -247.578817 0.838E-04 0.296221 0.723E-03 0.005595 0.104E-04 18873.0156 + 2193 -247.578818 0.837E-04 0.296226 0.723E-03 0.005595 0.104E-04 18875.5599 + 2194 -247.578816 0.837E-04 0.296212 0.722E-03 0.005595 0.104E-04 18879.7558 + 2238 -247.578836 0.831E-04 0.296374 0.716E-03 0.005598 0.103E-04 18882.9241 + 2240 -247.578833 0.830E-04 0.296355 0.716E-03 0.005597 0.103E-04 18886.4397 + 2244 -247.578834 0.829E-04 0.296366 0.715E-03 0.005597 0.103E-04 18921.8788 + 2265 -247.578839 0.826E-04 0.296421 0.713E-03 0.005597 0.103E-04 18923.6401 + 2272 -247.578834 0.824E-04 0.296379 0.711E-03 0.005597 0.103E-04 18935.7130 + 2283 -247.578838 0.824E-04 0.296411 0.711E-03 0.005597 0.103E-04 18938.5057 + 2287 -247.578838 0.822E-04 0.296412 0.709E-03 0.005597 0.102E-04 18940.0726 + 2312 -247.578852 0.817E-04 0.296534 0.705E-03 0.005599 0.102E-04 18962.9781 + 2315 -247.578854 0.817E-04 0.296555 0.705E-03 0.005599 0.102E-04 18969.8805 + 2342 -247.578861 0.811E-04 0.296602 0.700E-03 0.005600 0.101E-04 18973.1611 + 2367 -247.578847 0.793E-04 0.296533 0.686E-03 0.005598 0.985E-05 18974.6376 + 2368 -247.578846 0.793E-04 0.296522 0.685E-03 0.005598 0.984E-05 19018.0155 + 2380 -247.578842 0.791E-04 0.296486 0.684E-03 0.005597 0.982E-05 19019.1589 + 2424 -247.578829 0.784E-04 0.296390 0.678E-03 0.005595 0.973E-05 19023.1418 + 2426 -247.578830 0.784E-04 0.296402 0.678E-03 0.005595 0.973E-05 19026.0318 + 2442 -247.578817 0.780E-04 0.296289 0.674E-03 0.005594 0.969E-05 19027.1811 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.594005205115223E-003 + ------- + +.. >>>>> [ RES MEM : 15.135429 GB ] [ VIRT MEM : 26.240139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20417.988878 s ] [ CPU TIME: 2431228.781619 s ] <<<<< .. + +* Number of generators 20971467 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.135441 GB ] [ VIRT MEM : 26.240139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20418.552591 s ] [ CPU TIME: 2431229.345186 s ] <<<<< .. + +* Number of selectors 20971467 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9543045020257404 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.53914206 +# PT2 -0.03967472 0.00007782 +# rPT2 -0.03945401 0.00007739 +# +# E+PT2 -247.57881678 0.00007782 +# E+rPT2 -247.57859608 0.00007739 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 3.073101953961990E-003 + E = -247.539142064015 + Variance = 0.296275724763637 +/- 6.729705455676689E-004 + PT norm = 7.479308260203762E-002 +/- 6.462219330052686E-005 + PT2 = -3.967471845089496E-002 +/- 7.781873596352647E-005 + rPT2 = -3.945401249960945E-002 +/- 7.738583917637163E-005 + E+PT2 = -247.578816782466 +/- 7.781873596352647E-005 + E+rPT2 = -247.578596076514 +/- 7.738583917637163E-005 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 15.998627 GB ] [ VIRT MEM : 26.322002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20428.207200 s ] [ CPU TIME: 2432289.277866 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 = 206.521977569841 + Ven = -988.949327257115 + Vee = 287.480031511634 + Vecp = 0.000000000000000E+000 + T = 247.408176111625 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 15.998779 GB ] [ VIRT MEM : 26.322002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20458.336704 s ] [ CPU TIME: 2436144.471880 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 15.998802 GB ] [ VIRT MEM : 26.322002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20458.450116 s ] [ CPU TIME: 2436158.868642 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 15.998802 GB ] [ VIRT MEM : 26.322002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20458.496269 s ] [ CPU TIME: 2436164.722331 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 15.998806 GB ] [ VIRT MEM : 26.322002 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20458.544178 s ] [ CPU TIME: 2436170.785705 s ] <<<<< .. + +* Number of unique alpha determinants 1918391 +* Number of unique beta determinants 1918122 +* Saved determinants 41943040 + +.. >>>>> [ RES MEM : 22.611588 GB ] [ VIRT MEM : 33.135883 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22021.126838 s ] [ CPU TIME: 2442043.379817 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 68.81965136528015 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.5391420640 0.003073 0.129E-02 + 1 -247.5474984074 0.002610 0.110E-03 + 2 -247.5476775814 0.002627 0.903E-05 + 3 -247.5477028150 0.002649 0.146E-05 + 4 -247.5477089948 0.002649 0.448E-06 + 5 -247.5477108695 0.002646 0.128E-06 + 6 -247.5477114029 0.002645 0.431E-07 + 7 -247.5477115840 0.002646 0.132E-07 + 8 -247.5477116407 0.002646 0.432E-08 + 9 -247.5477116570 0.002646 0.116E-08 + 10 -247.5477116616 0.002647 0.327E-09 + 11 -247.5477116629 0.002647 0.869E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 68.321049 GB ] [ VIRT MEM : 84.424843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34224.119174 s ] [ CPU TIME: 2473246.266968 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 22.383560 GB ] [ VIRT MEM : 32.859882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34228.645569 s ] [ CPU TIME: 2473250.789911 s ] <<<<< .. + +* Energy of state 1 -247.5477116629197 +* S^2 of state 1 0.2646593158440323E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 22.375797 GB ] [ VIRT MEM : 32.859882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34529.867142 s ] [ CPU TIME: 2475304.963721 s ] <<<<< .. + +* Number of generators 41942907 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.274704 GB ] [ VIRT MEM : 33.568623 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34555.156187 s ] [ CPU TIME: 2475699.051647 s ] <<<<< .. + +* Number of selectors 41942907 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -247.5477116629197 + +.. >>>>> [ RES MEM : 29.583961 GB ] [ VIRT MEM : 39.834064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34586.423843 s ] [ CPU TIME: 2478190.410718 s ] <<<<< .. + +* Number of generators 41942907 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 29.583961 GB ] [ VIRT MEM : 39.834064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34587.337037 s ] [ CPU TIME: 2478191.323740 s ] <<<<< .. + +* Number of selectors 41942907 +* pt2_n_tasks_max 870 +* Number of tasks 42607266 +* Number of fragmented tasks 12704 +* Number of threads for PT2 128 +* Memory (Gb) 69.78040230233222 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -247.580051 0.259E-02 0.247858 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-247.581644 0.718E-04 0.261346 0.628E-03 0.004644 0.889E-05 40312.8300 + 2857 -247.581647 0.718E-04 0.261367 0.628E-03 0.004645 0.889E-05 40319.6888 + 2870 -247.581648 0.716E-04 0.261374 0.626E-03 0.004645 0.886E-05 40338.5223 + 2892 -247.581639 0.714E-04 0.261293 0.624E-03 0.004644 0.883E-05 40359.4955 + 2910 -247.581643 0.713E-04 0.261309 0.623E-03 0.004644 0.883E-05 40401.5366 + 2936 -247.581644 0.710E-04 0.261327 0.621E-03 0.004645 0.879E-05 40420.4244 + 2948 -247.581649 0.709E-04 0.261359 0.620E-03 0.004645 0.877E-05 40458.3151 + 2962 -247.581663 0.708E-04 0.261470 0.618E-03 0.004647 0.876E-05 40461.1676 + 2965 -247.581666 0.707E-04 0.261495 0.618E-03 0.004647 0.876E-05 40466.1605 + 2977 -247.581661 0.706E-04 0.261451 0.617E-03 0.004647 0.874E-05 40485.4770 + 2982 -247.581659 0.706E-04 0.261435 0.616E-03 0.004647 0.873E-05 40490.5741 + 2997 -247.581659 0.704E-04 0.261454 0.616E-03 0.004646 0.871E-05 40509.1283 + 3013 -247.581661 0.702E-04 0.261471 0.614E-03 0.004647 0.869E-05 40538.3599 + 3039 -247.581679 0.691E-04 0.261592 0.605E-03 0.004649 0.853E-05 40558.5776 + 3044 -247.581676 0.690E-04 0.261566 0.604E-03 0.004649 0.852E-05 40566.4370 + 3059 -247.581679 0.688E-04 0.261580 0.602E-03 0.004649 0.849E-05 40586.4295 + 3087 -247.581663 0.684E-04 0.261433 0.599E-03 0.004647 0.845E-05 40649.2701 + 3093 -247.581659 0.684E-04 0.261396 0.599E-03 0.004647 0.844E-05 40656.2220 + 3110 -247.581659 0.683E-04 0.261385 0.597E-03 0.004647 0.843E-05 40663.0077 + 3123 -247.581655 0.681E-04 0.261346 0.596E-03 0.004647 0.841E-05 40678.2999 + 3144 -247.581659 0.679E-04 0.261385 0.594E-03 0.004647 0.839E-05 40697.9011 + 3145 -247.581659 0.679E-04 0.261379 0.594E-03 0.004647 0.838E-05 40782.3667 + 3217 -247.581664 0.669E-04 0.261415 0.586E-03 0.004648 0.827E-05 40783.9207 + 3243 -247.581663 0.667E-04 0.261407 0.583E-03 0.004648 0.824E-05 40788.0188 + 3244 -247.581665 0.667E-04 0.261430 0.583E-03 0.004648 0.824E-05 40790.3326 + 3246 -247.581667 0.667E-04 0.261457 0.583E-03 0.004648 0.824E-05 40793.5811 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.646886864162826E-003 + ------- + +.. >>>>> [ RES MEM : 27.022884 GB ] [ VIRT MEM : 38.614716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75561.346410 s ] [ CPU TIME: 7666194.484159 s ] <<<<< .. + +* Number of generators 41942907 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 27.022896 GB ] [ VIRT MEM : 38.614716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75562.282855 s ] [ CPU TIME: 7666195.419811 s ] <<<<< .. + +* Number of selectors 41942907 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9609973606067448 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.54771166 +# PT2 -0.03394560 0.00006647 +# rPT2 -0.03378859 0.00006616 +# +# E+PT2 -247.58165727 0.00006647 +# E+rPT2 -247.58150026 0.00006616 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 2.646593158440323E-003 + E = -247.547711662920 + Variance = 0.261366728248716 +/- 5.815669288383629E-004 + PT norm = 6.816807804363290E-002 +/- 6.023700169775753E-005 + PT2 = -3.394560473384056E-002 +/- 6.646970217727538E-005 + rPT2 = -3.378859296503280E-002 +/- 6.616225366979380E-005 + E+PT2 = -247.581657267654 +/- 6.646970217727538E-005 + E+rPT2 = -247.581500255885 +/- 6.616225366979380E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 206.521977569841 + Ven = -988.948395453659 + Vee = 287.456198259720 + Vecp = 0.000000000000000E+000 + T = 247.422507961179 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0395 -247.59882080 + =========== =================== + +* Number of unique alpha determinants 3331104 +* Number of unique beta determinants 3331736 +* Saved determinants 83886080 + +.. >>>>> [ RES MEM : 41.610104 GB ] [ VIRT MEM : 51.909935 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80965.517108 s ] [ CPU TIME: 7701237.884447 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 134.9882060326636 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.5477116628 0.002647 0.110E-02 diff --git a/output/pyridine_opt.fci3.out b/output/pyridine_opt.fci3.out new file mode 100644 index 0000000..2e25bbe --- /dev/null +++ b/output/pyridine_opt.fci3.out @@ -0,0 +1,649 @@ +Master : irene4162 +Slaves : irene5564,irene6288,irene5441,irene4762,irene4279,irene5571,irene5442,irene6290,irene5443 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 pyridine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 26/06/2021 19:23:51 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : pyridine_opt + + +Task server running : tcp://10.131.0.201:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000434 s ] [ CPU TIME: 0.040676 s ] <<<<< .. + +* mo_num 109 + MO map initialized: 17973010 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.079845 s ] [ CPU TIME: 0.250780 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019073 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094499 s ] [ CPU TIME: 2.112037 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019073 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.110102 s ] [ CPU TIME: 4.093532 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019073 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.123745 s ] [ CPU TIME: 5.826885 s ] <<<<< .. + + AO map initialized : 22247785 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.135145 s ] [ CPU TIME: 7.269884 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.136088 s ] [ CPU TIME: 7.389805 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.142314 s ] [ CPU TIME: 8.156201 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019405 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.143130 s ] [ CPU TIME: 8.260201 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.166826 s ] [ CPU TIME: 11.207379 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.184643 s ] [ CPU TIME: 13.418207 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.186304 s ] [ CPU TIME: 13.629921 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 8.649300 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.195128 s ] [ CPU TIME: 14.741745 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022194 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.267196 s ] [ CPU TIME: 20.029261 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022415 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.270034 s ] [ CPU TIME: 20.395053 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022476 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.286577 s ] [ CPU TIME: 22.497122 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022480 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.290674 s ] [ CPU TIME: 23.018220 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022503 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.298322 s ] [ CPU TIME: 23.990113 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 -1.409999 +C 6.000000 0.000000 1.193268 -0.698884 +C 6.000000 0.000000 -1.193268 -0.698884 +C 6.000000 0.000000 1.139840 0.691474 +C 6.000000 0.000000 -1.139840 0.691474 +N 7.000000 0.000000 0.000000 1.390566 +H 1.000000 0.000000 0.000000 -2.490528 +H 1.000000 0.000000 2.147235 -1.204542 +H 1.000000 0.000000 -2.147235 -1.204542 +H 1.000000 0.000000 2.053520 1.271833 +H 1.000000 0.000000 -2.053520 1.271833 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0797 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 137.946691513062 MB + Number of AO integrals : 11682772 + cpu time : 393.589189000000 s + wall time : 3.53669691085815 s ( x 111.287226166208 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.181347 GB ] [ VIRT MEM : 9.018051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.662124 s ] [ CPU TIME: 399.461984 s ] <<<<< .. + + Read mo_coef + Buffers : 44.88361 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.301403 GB ] [ VIRT MEM : 13.273418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.761840 s ] [ CPU TIME: 409.877337 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.301403 GB ] [ VIRT MEM : 13.273418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.762574 s ] [ CPU TIME: 409.975316 s ] <<<<< .. + + 54.78261 % in 4.08516788482666 s 342.814769744873 MB + Molecular integrals provided: + Size of MO map 342.814559936523 MB + Number of MO integrals: 17970697 + cpu time : 503.381193000000 s + wall time : 5.11565208435059 s ( x 98.4002009323319 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.263950 GB ] [ VIRT MEM : 10.115261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.778891 s ] [ CPU TIME: 903.137103 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.263950 GB ] [ VIRT MEM : 10.115261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.780578 s ] [ CPU TIME: 903.351910 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.263950 GB ] [ VIRT MEM : 10.115261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.824351 s ] [ CPU TIME: 908.909214 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.264004 GB ] [ VIRT MEM : 10.115261 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.827297 s ] [ CPU TIME: 909.284484 s ] <<<<< .. + +* Dimension of the psi arrays 83886080 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 6.269852 GB ] [ VIRT MEM : 15.116245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 340.554937 s ] [ CPU TIME: 3881.108035 s ] <<<<< .. + + Read psi_coef 83886080 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 7.520546 GB ] [ VIRT MEM : 16.367229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.362419 s ] [ CPU TIME: 4780.144307 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 7.520546 GB ] [ VIRT MEM : 16.367229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.362996 s ] [ CPU TIME: 4780.144630 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.520546 GB ] [ VIRT MEM : 16.367229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 435.365519 s ] [ CPU TIME: 4780.144892 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 3331104 +* Number of unique beta determinants 3331736 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 21.283405 GB ] [ VIRT MEM : 35.887436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.262979 s ] [ CPU TIME: 9025.938775 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 21.283405 GB ] [ VIRT MEM : 35.887436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.264006 s ] [ CPU TIME: 9026.054736 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 21.283405 GB ] [ VIRT MEM : 35.887436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.265732 s ] [ CPU TIME: 9026.241214 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 21.294430 GB ] [ VIRT MEM : 35.942921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.496591 s ] [ CPU TIME: 9055.612099 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 21.294430 GB ] [ VIRT MEM : 35.942921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.497546 s ] [ CPU TIME: 9055.735183 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 21.297409 GB ] [ VIRT MEM : 35.942921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 531.669475 s ] [ CPU TIME: 9077.697404 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 20.729370 GB ] [ VIRT MEM : 30.452118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5588.134872 s ] [ CPU TIME: 15156.414671 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 20.729370 GB ] [ VIRT MEM : 30.452118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5588.135048 s ] [ CPU TIME: 15156.414816 s ] <<<<< .. + +* Nuclear repulsion energy 206.5219775698413 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 20.729370 GB ] [ VIRT MEM : 30.452118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5588.143786 s ] [ CPU TIME: 15156.415320 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 25.417591 GB ] [ VIRT MEM : 35.142078 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5592.502661 s ] [ CPU TIME: 15185.785915 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.420673 GB ] [ VIRT MEM : 35.142212 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5592.586458 s ] [ CPU TIME: 15191.052696 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5609.365196 s ] [ CPU TIME: 15358.590898 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5609.387296 s ] [ CPU TIME: 15358.591328 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5609.408635 s ] [ CPU TIME: 15358.591749 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5609.419281 s ] [ CPU TIME: 15358.592076 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5609.433791 s ] [ CPU TIME: 15358.592399 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5609.448610 s ] [ CPU TIME: 15358.592735 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5609.462606 s ] [ CPU TIME: 15358.593063 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 27.867882 GB ] [ VIRT MEM : 37.541214 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5609.471079 s ] [ CPU TIME: 15358.593396 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 27.885845 GB ] [ VIRT MEM : 37.539921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5609.491876 s ] [ CPU TIME: 15361.112518 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 27.885845 GB ] [ VIRT MEM : 37.539921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5609.500784 s ] [ CPU TIME: 15362.247035 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 27.885845 GB ] [ VIRT MEM : 37.539921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5609.510296 s ] [ CPU TIME: 15363.455338 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 30.385895 GB ] [ VIRT MEM : 40.040413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5610.273831 s ] [ CPU TIME: 15385.185830 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 31.008621 GB ] [ VIRT MEM : 40.665905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5611.172421 s ] [ CPU TIME: 15500.096986 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 31.008621 GB ] [ VIRT MEM : 40.665905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5611.182108 s ] [ CPU TIME: 15501.330698 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 31.008621 GB ] [ VIRT MEM : 40.665905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5611.202453 s ] [ CPU TIME: 15503.914003 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 31.008621 GB ] [ VIRT MEM : 40.665905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5611.202682 s ] [ CPU TIME: 15503.947053 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 134.9882060326636 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -247.5477116628 0.002647 0.110E-02 + 1 -247.5550544399 0.002229 0.342E-04 + 2 -247.5551791136 0.002237 0.512E-05 + 3 -247.5551973812 0.002246 0.121E-05 + 4 -247.5552031683 0.002246 0.343E-06 + 5 -247.5552046611 0.002244 0.961E-07 + 6 -247.5552050601 0.002243 0.293E-07 + 7 -247.5552051863 0.002244 0.922E-08 + 8 -247.5552052237 0.002244 0.268E-08 + 9 -247.5552052344 0.002244 0.760E-09 + 10 -247.5552052375 0.002244 0.211E-09 + 11 -247.5552052383 0.002244 0.617E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 122.364685 GB ] [ VIRT MEM : 145.846344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52123.862581 s ] [ CPU TIME: 91067.520380 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.489788 GB ] [ VIRT MEM : 42.718884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52131.869237 s ] [ CPU TIME: 91075.487213 s ] <<<<< .. + +* Energy of state 1 -247.5552052383252 +* S^2 of state 1 0.2243634955337092E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 27.357765 GB ] [ VIRT MEM : 39.593594 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52709.255987 s ] [ CPU TIME: 94724.599689 s ] <<<<< .. + +* Number of generators 83885787 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 30.773296 GB ] [ VIRT MEM : 42.982761 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52712.255650 s ] [ CPU TIME: 94731.024799 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 31.403519 GB ] [ VIRT MEM : 43.608253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52713.162661 s ] [ CPU TIME: 94846.954400 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 31.403519 GB ] [ VIRT MEM : 43.608253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52713.174614 s ] [ CPU TIME: 94848.361674 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 31.380554 GB ] [ VIRT MEM : 43.551922 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52764.833862 s ] [ CPU TIME: 95475.540579 s ] <<<<< .. + +* Number of selectors 83885787 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 42.646931 GB ] [ VIRT MEM : 54.803413 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52770.752220 s ] [ CPU TIME: 95510.191487 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -247.5552052383252 + +.. >>>>> [ RES MEM : 50.463352 GB ] [ VIRT MEM : 62.620647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52827.862489 s ] [ CPU TIME: 100287.004387 s ] <<<<< .. + +* Number of generators 83885787 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 50.463352 GB ] [ VIRT MEM : 62.620647 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52829.677893 s ] [ CPU TIME: 100288.819375 s ] <<<<< .. + +* Number of selectors 83885787 +* pt2_n_tasks_max 870 +* Number of tasks 84592578 +* Number of fragmented tasks 13859 +* Number of threads for PT2 128 +* Memory (Gb) 74.35383427698164 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 103 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 105 106 107 108 + 109 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 90.087746 GB ] [ VIRT MEM : 123.431843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53044.050005 s ] [ CPU TIME: 104585.033791 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 110.293869 GB ] [ VIRT MEM : 148.593090 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53055.090005 s ] [ CPU TIME: 105796.701250 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 109.650429 GB ] [ VIRT MEM : 148.692215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53055.092573 s ] [ CPU TIME: 105797.036863 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 109.671486 GB ] [ VIRT MEM : 148.692215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53055.098939 s ] [ CPU TIME: 105797.847292 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 109.681053 GB ] [ VIRT MEM : 148.692215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53055.101302 s ] [ CPU TIME: 105798.156226 s ] <<<<< .. + + 3 -247.583592 0.411E-02 0.219721 0.374E-01 0.003863 0.481E-03 8058.9638 + 4 -247.581884 0.333E-02 0.205577 0.295E-01 0.003648 0.399E-03 9652.0550 + 5 -247.582103 0.253E-02 0.209195 0.226E-01 0.003650 0.301E-03 11081.6828 + 6 -247.582281 0.204E-02 0.212250 0.185E-01 0.003645 0.242E-03 12570.3441 + 7 -247.582061 0.173E-02 0.209821 0.157E-01 0.003627 0.204E-03 13585.9477 + 8 -247.581529 0.159E-02 0.204202 0.147E-01 0.003581 0.182E-03 14864.9599 + 9 -247.581451 0.139E-02 0.204094 0.129E-01 0.003563 0.160E-03 16006.5131 + 10 -247.582377 0.156E-02 0.213338 0.149E-01 0.003657 0.172E-03 16315.7503 + 11 -247.582298 0.141E-02 0.213408 0.135E-01 0.003636 0.157E-03 16448.2812 + 12 -247.582942 0.145E-02 0.219044 0.135E-01 0.003710 0.162E-03 17122.5485 + 13 -247.583433 0.142E-02 0.223438 0.132E-01 0.003766 0.159E-03 17324.8377 + 14 -247.583509 0.131E-02 0.223412 0.122E-01 0.003783 0.148E-03 18238.8392 + 15 -247.583608 0.122E-02 0.223828 0.114E-01 0.003802 0.139E-03 18707.9508 + 16 -247.583942 0.119E-02 0.226674 0.110E-01 0.003841 0.136E-03 18743.9105 + 17 -247.583938 0.112E-02 0.227105 0.103E-01 0.003833 0.128E-03 18983.1756 + 18 -247.584117 0.107E-02 0.228229 0.978E-02 0.003860 0.123E-03 19300.1632 + 19 -247.584439 0.106E-02 0.230895 0.963E-02 0.003899 0.123E-03 20106.4912 + 20 -247.584390 0.101E-02 0.231083 0.914E-02 0.003886 0.117E-03 20930.2290 + 21 -247.584309 0.962E-03 0.230653 0.870E-02 0.003872 0.112E-03 21087.0790 + 22 -247.584073 0.947E-03 0.228989 0.846E-02 0.003839 0.112E-03 21384.2152 + 23 -247.584217 0.916E-03 0.230034 0.815E-02 0.003860 0.109E-03 21634.6650 + 24 -247.584081 0.887E-03 0.228796 0.789E-02 0.003845 0.106E-03 22089.7290 + 25 -247.584006 0.854E-03 0.228162 0.759E-02 0.003836 0.102E-03 22271.9994 + 26 -247.583930 0.824E-03 0.227093 0.737E-02 0.003833 0.979E-04 22410.1453 + 27 -247.584130 0.818E-03 0.228648 0.726E-02 0.003859 0.976E-04 23054.8531 + 28 -247.584090 0.789E-03 0.228331 0.700E-02 0.003854 0.941E-04 23693.4084 + 29 -247.584070 0.761E-03 0.228018 0.676E-02 0.003853 0.908E-04 24246.9366 + 30 -247.584089 0.735E-03 0.228369 0.654E-02 0.003851 0.877E-04 24698.7760 + 31 -247.584134 0.712E-03 0.228978 0.635E-02 0.003853 0.849E-04 24934.3468 + 32 -247.584314 0.713E-03 0.230518 0.634E-02 0.003875 0.849E-04 25351.7539 + 33 -247.584460 0.706E-03 0.231852 0.628E-02 0.003891 0.840E-04 25513.1209 + 34 -247.584330 0.697E-03 0.231385 0.611E-02 0.003869 0.846E-04 26096.7439 + 35 -247.584375 0.678E-03 0.231728 0.594E-02 0.003875 0.823E-04 26347.3734 + 36 -247.584295 0.664E-03 0.231320 0.579E-02 0.003862 0.811E-04 26563.9786 + 37 -247.584412 0.656E-03 0.232218 0.570E-02 0.003878 0.804E-04 26654.9372 + 38 -247.584455 0.640E-03 0.232672 0.556E-02 0.003881 0.784E-04 26838.1140 + 39 -247.584573 0.634E-03 0.233888 0.555E-02 0.003892 0.772E-04 26981.4622 + 40 -247.584368 0.651E-03 0.231969 0.573E-02 0.003870 0.785E-04 27233.7248 + 41 -247.584293 0.639E-03 0.231364 0.562E-02 0.003860 0.772E-04 27567.7835 + 42 -247.584428 0.638E-03 0.232888 0.569E-02 0.003871 0.761E-04 27921.9627 + 43 -247.584273 0.643E-03 0.231604 0.571E-02 0.003852 0.768E-04 28284.9466 + 44 -247.584284 0.628E-03 0.231719 0.558E-02 0.003852 0.750E-04 28407.4172 + 45 -247.584132 0.632E-03 0.230306 0.563E-02 0.003836 0.752E-04 28590.4211 + 46 -247.584174 0.620E-03 0.230340 0.551E-02 0.003846 0.743E-04 28732.4815 + 47 -247.584110 0.610E-03 0.230085 0.540E-02 0.003835 0.735E-04 29032.5541 + 48 -247.584004 0.605E-03 0.229174 0.535E-02 0.003822 0.730E-04 29283.9587 + 49 -247.584119 0.604E-03 0.230058 0.531E-02 0.003837 0.731E-04 29444.9889 + 50 -247.584200 0.597E-03 0.230896 0.527E-02 0.003845 0.720E-04 29624.9221 + 51 -247.584116 0.591E-03 0.230290 0.520E-02 0.003832 0.716E-04 29722.2591 + 52 -247.584082 0.581E-03 0.230020 0.511E-02 0.003828 0.704E-04 29862.4223 + 53 -247.584041 0.571E-03 0.229607 0.503E-02 0.003824 0.691E-04 29973.5636 + 54 -247.584178 0.577E-03 0.230621 0.505E-02 0.003842 0.703E-04 30062.9099 + 55 -247.584181 0.567E-03 0.230722 0.495E-02 0.003842 0.690E-04 30226.0186 + 56 -247.584115 0.560E-03 0.230072 0.491E-02 0.003836 0.681E-04 30319.3229 + 58 -247.584148 0.542E-03 0.230227 0.474E-02 0.003841 0.663E-04 30488.5313 + 59 -247.584117 0.533E-03 0.230109 0.465E-02 0.003836 0.653E-04 30509.7886 + 60 -247.584140 0.524E-03 0.230004 0.458E-02 0.003843 0.646E-04 30592.3854 + 61 -247.584206 0.520E-03 0.230422 0.452E-02 0.003853 0.643E-04 30770.0695 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.837467943288301E-003 + ------- + +.. >>>>> [ RES MEM : 49.294254 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83951.665409 s ] [ CPU TIME: 4010042.836798 s ] <<<<< .. + +* Number of generators 83885787 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 49.294266 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83955.498213 s ] [ CPU TIME: 4010046.668525 s ] <<<<< .. + +* Number of selectors 83885787 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9668713045190684 + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -247.55520524 +# PT2 -0.02889276 0.00052267 +# rPT2 -0.02878230 0.00052067 +# +# E+PT2 -247.58409799 0.00052267 +# E+rPT2 -247.58398754 0.00052067 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 2.243634955337092E-003 + E = -247.555205238325 + Variance = 0.229701198194388 +/- 4.505345234487678E-003 + PT norm = 6.194729972555948E-002 +/- 5.260195479914686E-004 + PT2 = -2.889275576476368E-002 +/- 5.226683735781783E-004 + rPT2 = -2.878230459355196E-002 +/- 5.206703179241228E-004 + E+PT2 = -247.584097994090 +/- 5.226683735781783E-004 + E+rPT2 = -247.583987542919 +/- 5.206703179241228E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 52.423122 GB ] [ VIRT MEM : 64.556004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83987.646954 s ] [ CPU TIME: 4013421.938424 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 = 206.521977569841 + Ven = -988.944792151927 + Vee = 287.432915012263 + Vecp = 0.000000000000000E+000 + T = 247.434694331498 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 52.419479 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84458.399566 s ] [ CPU TIME: 4073674.501649 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 52.419487 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84458.419116 s ] [ CPU TIME: 4073676.979433 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 52.419487 GB ] [ VIRT MEM : 64.552269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84458.437281 s ] [ CPU TIME: 4073679.279470 s ] <<<<< .. + +Wall time: 23:27:47 + diff --git a/output/pyrimidine_opt.fci.out b/output/pyrimidine_opt.fci.out new file mode 100644 index 0000000..a4afb14 --- /dev/null +++ b/output/pyrimidine_opt.fci.out @@ -0,0 +1,8564 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 pyrimidine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 19/06/2021 03:29:35 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : pyrimidine_opt + + +Task server running : tcp://10.131.12.208:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000336 s ] [ CPU TIME: 0.045695 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018841 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.138799 s ] [ CPU TIME: 0.473429 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019043 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.304062 s ] [ CPU TIME: 21.454223 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019043 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.318800 s ] [ CPU TIME: 23.329954 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019043 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.381417 s ] [ CPU TIME: 31.282871 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.386138 s ] [ CPU TIME: 31.877206 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.386879 s ] [ CPU TIME: 31.971836 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019337 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.390769 s ] [ CPU TIME: 32.443263 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019337 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.391489 s ] [ CPU TIME: 32.535455 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019390 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.396472 s ] [ CPU TIME: 33.116726 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.404880 s ] [ CPU TIME: 34.134983 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.406042 s ] [ CPU TIME: 34.280459 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019615 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.418821 s ] [ CPU TIME: 35.896581 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022095 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.525429 s ] [ CPU TIME: 44.573157 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022308 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.528781 s ] [ CPU TIME: 45.002986 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022385 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.677044 s ] [ CPU TIME: 63.830934 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022396 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.842335 s ] [ CPU TIME: 84.825342 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022419 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.846903 s ] [ CPU TIME: 85.407698 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.278060 +C 6.000000 0.000000 0.000000 -1.378035 +C 6.000000 0.000000 1.181508 -0.650197 +C 6.000000 0.000000 -1.181508 -0.650197 +N 7.000000 0.000000 1.197074 0.685918 +N 7.000000 0.000000 -1.197074 0.685918 +H 1.000000 0.000000 0.000000 2.358968 +H 1.000000 0.000000 0.000000 -2.456022 +H 1.000000 0.000000 2.143958 -1.144884 +H 1.000000 0.000000 -2.143958 -1.144884 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0780 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 112.389907836914 MB + Number of AO integrals : 9723683 + cpu time : 398.462864000000 s + wall time : 3.45889997482300 s ( x 115.199302350566 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.156826 GB ] [ VIRT MEM : 8.992638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.841745 s ] [ CPU TIME: 429.788135 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.085407 GB ] [ VIRT MEM : 12.748489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.116902 s ] [ CPU TIME: 447.548928 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.085407 GB ] [ VIRT MEM : 12.748489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.117789 s ] [ CPU TIME: 447.666115 s ] <<<<< .. + + 5.454545 % in 3.62004303932190 s 284.369026184082 MB + Molecular integrals provided: + Size of MO map 284.369064331055 MB + Number of MO integrals: 14907922 + cpu time : 438.733384000000 s + wall time : 4.63060402870178 s ( x 94.7464696356258 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.115349 GB ] [ VIRT MEM : 9.966690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.592687 s ] [ CPU TIME: 883.932485 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.115349 GB ] [ VIRT MEM : 9.966690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.679642 s ] [ CPU TIME: 892.904015 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.115349 GB ] [ VIRT MEM : 9.966690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.728105 s ] [ CPU TIME: 892.904966 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.115349 GB ] [ VIRT MEM : 9.966690 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.728827 s ] [ CPU TIME: 892.905252 s ] <<<<< .. + +* Dimension of the psi arrays 163840 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.120266 GB ] [ VIRT MEM : 9.971584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.733457 s ] [ CPU TIME: 892.909140 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.121471 GB ] [ VIRT MEM : 9.971584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.781342 s ] [ CPU TIME: 892.910234 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.121471 GB ] [ VIRT MEM : 9.971584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.781970 s ] [ CPU TIME: 892.910513 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.124371 GB ] [ VIRT MEM : 11.864170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.102772 s ] [ CPU TIME: 930.751282 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 2.124371 GB ] [ VIRT MEM : 11.864170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.103686 s ] [ CPU TIME: 930.822401 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.124371 GB ] [ VIRT MEM : 11.864170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.282880 s ] [ CPU TIME: 935.040539 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.133228 GB ] [ VIRT MEM : 11.919655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.490678 s ] [ CPU TIME: 961.394860 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 2.133228 GB ] [ VIRT MEM : 11.919655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.491902 s ] [ CPU TIME: 961.553861 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 2.134796 GB ] [ VIRT MEM : 11.919655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.622899 s ] [ CPU TIME: 978.320600 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 2.134796 GB ] [ VIRT MEM : 11.919655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.624229 s ] [ CPU TIME: 978.489660 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.134796 GB ] [ VIRT MEM : 11.919655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.624488 s ] [ CPU TIME: 978.524763 s ] <<<<< .. + +* Nuclear repulsion energy 209.2515402204424 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.134796 GB ] [ VIRT MEM : 11.919655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.625495 s ] [ CPU TIME: 978.650983 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.143482 GB ] [ VIRT MEM : 11.928246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.000218 s ] [ CPU TIME: 1022.522285 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.928379 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.630327 s ] [ CPU TIME: 1095.874319 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.631960 s ] [ CPU TIME: 1096.030355 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.634298 s ] [ CPU TIME: 1096.328952 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.635187 s ] [ CPU TIME: 1096.442867 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.638051 s ] [ CPU TIME: 1096.803583 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.638884 s ] [ CPU TIME: 1096.914262 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.639711 s ] [ CPU TIME: 1097.020016 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.640594 s ] [ CPU TIME: 1097.132681 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.641505 s ] [ CPU TIME: 1097.248340 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 2.143944 GB ] [ VIRT MEM : 11.933273 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.642516 s ] [ CPU TIME: 1097.376652 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 2.179832 GB ] [ VIRT MEM : 12.003632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.658905 s ] [ CPU TIME: 1099.262314 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.179832 GB ] [ VIRT MEM : 12.003632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.659946 s ] [ CPU TIME: 1099.395014 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.179832 GB ] [ VIRT MEM : 12.003632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.661069 s ] [ CPU TIME: 1099.536359 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.179836 GB ] [ VIRT MEM : 12.003632 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.667661 s ] [ CPU TIME: 1100.377896 s ] <<<<< .. + +* Energy of state 1 -262.7105085438149 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.179989 GB ] [ VIRT MEM : 12.003822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.683186 s ] [ CPU TIME: 1222.561062 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 2.179989 GB ] [ VIRT MEM : 12.003822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.684090 s ] [ CPU TIME: 1222.561486 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 2.179989 GB ] [ VIRT MEM : 12.003822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.685827 s ] [ CPU TIME: 1222.724339 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 2.179989 GB ] [ VIRT MEM : 12.003822 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.686771 s ] [ CPU TIME: 1222.847632 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 2.180912 GB ] [ VIRT MEM : 12.008717 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.687526 s ] [ CPU TIME: 1222.943649 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 2.181103 GB ] [ VIRT MEM : 12.013706 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.688551 s ] [ CPU TIME: 1223.074277 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7105085438149 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 98 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 2.185791 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.049791 s ] [ CPU TIME: 1249.374737 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.185905 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.182082 s ] [ CPU TIME: 1249.505825 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.185905 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.183062 s ] [ CPU TIME: 1249.506094 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.185905 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.183888 s ] [ CPU TIME: 1249.506337 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.185905 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.184663 s ] [ CPU TIME: 1249.506579 s ] <<<<< .. + + Overlap of perturbed states: + 0.463116211430719 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4482470502470672E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.71050854 +# PT2 -1.03091176 0.00000000 +# rPT2 -0.70460005 0.00000000 +# +# E+PT2 -263.74142030 0.00000000 +# E+rPT2 -263.41510859 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.710508543815 + Variance = 2.77340285200475 +/- 0.000000000000000E+000 + PT norm = 0.680526422286982 +/- 0.000000000000000E+000 + PT2 = -1.03091175502804 +/- 0.000000000000000E+000 + rPT2 = -0.704600049520302 +/- 0.000000000000000E+000 + E+PT2 = -263.741420298843 +/- 0.000000000000000E+000 + E+rPT2 = -263.415108593335 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 2.186150 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.671312 s ] [ CPU TIME: 1249.992993 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.34219880389 + Vee = 297.760234117069 + Vecp = 0.000000000000000E+000 + T = 262.619915922567 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.191704 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.164100 s ] [ CPU TIME: 1312.520353 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.191708 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.382641 s ] [ CPU TIME: 1339.169242 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 2.191708 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.574378 s ] [ CPU TIME: 1363.518445 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 2.191708 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.351673 s ] [ CPU TIME: 1451.489711 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.191963 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.370424 s ] [ CPU TIME: 1453.874986 s ] <<<<< .. + +* Energy of state 1 -262.7712672926655 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.192184 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.970237 s ] [ CPU TIME: 1611.237662 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 : 2.192184 GB ] [ VIRT MEM : 12.019581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 23.970617 s ] [ CPU TIME: 1611.287779 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.7712672926655 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.360783124539641 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8057780525250587E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.77126729 +# PT2 -0.89458212 0.00000000 +# rPT2 -0.65740242 0.00000000 +# +# E+PT2 -263.66584942 0.00000000 +# E+rPT2 -263.42866972 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.771267292665 + Variance = 2.59878003615077 +/- 0.000000000000000E+000 + PT norm = 0.600652249258788 +/- 0.000000000000000E+000 + PT2 = -0.894582124209848 +/- 0.000000000000000E+000 + rPT2 = -0.657402423705460 +/- 0.000000000000000E+000 + E+PT2 = -263.665849416875 +/- 0.000000000000000E+000 + E+rPT2 = -263.428669716371 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.46517848615 + Vee = 297.699037060370 + Vecp = 0.000000000000000E+000 + T = 262.743333912668 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7046 -263.61755878 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.203426 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.328283 s ] [ CPU TIME: 1764.602833 s ] <<<<< .. + +* Energy of state 1 -262.8322836879978 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.204102 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.731611 s ] [ CPU TIME: 1866.602183 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 : 2.204121 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.732125 s ] [ CPU TIME: 1866.667605 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8322836879978 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.302155542104340 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1644177067530120 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.83228369 +# PT2 -0.78505718 0.00000000 +# rPT2 -0.60289048 0.00000000 +# +# E+PT2 -263.61734087 0.00000000 +# E+rPT2 -263.43517417 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -262.832283687998 + Variance = 2.39860175996780 +/- 0.000000000000000E+000 + PT norm = 0.549686767263266 +/- 0.000000000000000E+000 + PT2 = -0.785057182707502 +/- 0.000000000000000E+000 + rPT2 = -0.602890482222128 +/- 0.000000000000000E+000 + E+PT2 = -263.617340870705 +/- 0.000000000000000E+000 + E+rPT2 = -263.435174170220 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.52274287482 + Vee = 297.605715497435 + Vecp = 0.000000000000000E+000 + T = 262.833203468941 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6574 -263.50711205 + -0.7046 -263.55422109 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.206154 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.716209 s ] [ CPU TIME: 2016.920716 s ] <<<<< .. + +* Energy of state 1 -262.8998685650960 +* S^2 of state 1 0.1240260630551736E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.206181 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.798390 s ] [ CPU TIME: 2174.071069 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 17 +* Number of unique alpha determinants 17 + +.. >>>>> [ RES MEM : 2.206188 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.799642 s ] [ CPU TIME: 2174.179605 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.8998685650960 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.238730206700029 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2549340163183526 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.89986857 +# PT2 -0.67415557 0.00000000 +# rPT2 -0.54423115 0.00000000 +# +# E+PT2 -263.57402413 0.00000000 +# E+rPT2 -263.44409972 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.240260630551736E-002 + E = -262.899868565096 + Variance = 2.21189393791292 +/- 0.000000000000000E+000 + PT norm = 0.488600252455962 +/- 0.000000000000000E+000 + PT2 = -0.674155566266710 +/- 0.000000000000000E+000 + rPT2 = -0.544231151077406 +/- 0.000000000000000E+000 + E+PT2 = -263.574024131363 +/- 0.000000000000000E+000 + E+rPT2 = -263.444099716173 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.55586531075 + Vee = 297.500284674343 + Vecp = 0.000000000000000E+000 + T = 262.904171850867 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6029 -263.52690939 + -0.6574 -263.51811244 + -0.7046 -263.53933919 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.208828 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.250372 s ] [ CPU TIME: 2280.500908 s ] <<<<< .. + +* Energy of state 1 -262.9526905803325 +* S^2 of state 1 0.4382591709078979E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.208893 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.397566 s ] [ CPU TIME: 2446.351983 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 23 +* Number of unique alpha determinants 24 + +.. >>>>> [ RES MEM : 2.208893 GB ] [ VIRT MEM : 12.028172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.398347 s ] [ CPU TIME: 2446.428404 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9526905803325 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.196872924438417 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3242685033953682 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.95269058 +# PT2 -0.59618904 0.00000000 +# rPT2 -0.49812225 0.00000000 +# +# E+PT2 -263.54887962 0.00000000 +# E+rPT2 -263.45081283 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 4.382591709078979E-002 + E = -262.952690580333 + Variance = 2.07772583241944 +/- 0.000000000000000E+000 + PT norm = 0.443703644833369 +/- 0.000000000000000E+000 + PT2 = -0.596189039240249 +/- 0.000000000000000E+000 + rPT2 = -0.498122254306978 +/- 0.000000000000000E+000 + E+PT2 = -263.548879619573 +/- 0.000000000000000E+000 + E+rPT2 = -263.450812834639 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.55497754361 + Vee = 297.415255448531 + Vecp = 0.000000000000000E+000 + T = 262.935491294306 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5442 -263.52333580 + -0.6029 -263.52529415 + -0.6574 -263.52050432 + -0.7046 -263.53370796 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.209461 GB ] [ VIRT MEM : 12.031441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.093241 s ] [ CPU TIME: 2638.411315 s ] <<<<< .. + +* Energy of state 1 -262.9994615769970 +* S^2 of state 1 0.3303881658298356E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.209663 GB ] [ VIRT MEM : 12.031624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.441278 s ] [ CPU TIME: 2798.291093 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 : 2.209663 GB ] [ VIRT MEM : 12.031624 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.442243 s ] [ CPU TIME: 2798.392898 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -262.9994615769970 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.171804948714672 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3826894465710781 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -262.99946158 +# PT2 -0.54024170 0.00000000 +# rPT2 -0.46103381 0.00000000 +# +# E+PT2 -263.53970328 0.00000000 +# E+rPT2 -263.46049539 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 3.303881658298356E-002 + E = -262.999461576997 + Variance = 1.94636474620273 +/- 0.000000000000000E+000 + PT norm = 0.414493605155342 +/- 0.000000000000000E+000 + PT2 = -0.540241704650390 +/- 0.000000000000000E+000 + rPT2 = -0.461033813897927 +/- 0.000000000000000E+000 + E+PT2 = -263.539703281647 +/- 0.000000000000000E+000 + E+rPT2 = -263.460495390895 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.54370983188 + Vee = 297.348314449304 + Vecp = 0.000000000000000E+000 + T = 262.944393585137 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4981 -263.58085596 + -0.5442 -263.54953065 + -0.6029 -263.53883499 + -0.6574 -263.53102983 + -0.7046 -263.53816643 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.217407 GB ] [ VIRT MEM : 12.036324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52.104619 s ] [ CPU TIME: 3006.896849 s ] <<<<< .. + +* Energy of state 1 -263.0495407638442 +* S^2 of state 1 0.3160884454855181E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.217587 GB ] [ VIRT MEM : 12.036324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.771456 s ] [ CPU TIME: 3137.235656 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 88 +* Number of unique alpha determinants 88 + +.. >>>>> [ RES MEM : 2.217670 GB ] [ VIRT MEM : 12.036324 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.772343 s ] [ CPU TIME: 3137.348946 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0495407638442 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.144913249780369 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4445218604723886 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.04954076 +# PT2 -0.48055254 0.00000000 +# rPT2 -0.41972834 0.00000000 +# +# E+PT2 -263.53009330 0.00000000 +# E+rPT2 -263.46926910 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 3.160884454855181E-002 + E = -263.049540763844 + Variance = 1.79353713256166 +/- 0.000000000000000E+000 + PT norm = 0.380674729631964 +/- 0.000000000000000E+000 + PT2 = -0.480552536140030 +/- 0.000000000000000E+000 + rPT2 = -0.419728338572565 +/- 0.000000000000000E+000 + E+PT2 = -263.530093299984 +/- 0.000000000000000E+000 + E+rPT2 = -263.469269102417 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.54215478358 + Vee = 297.274853167124 + Vecp = 0.000000000000000E+000 + T = 262.966220632171 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4610 -263.55842376 + -0.4981 -263.56820290 + -0.5442 -263.55546266 + -0.6029 -263.54607469 + -0.6574 -263.53835109 + -0.7046 -263.54212423 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.227829 GB ] [ VIRT MEM : 12.040424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.016303 s ] [ CPU TIME: 3269.155798 s ] <<<<< .. + +* Energy of state 1 -263.0975580851409 +* S^2 of state 1 0.2446709287198537E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.227932 GB ] [ VIRT MEM : 12.040424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.094954 s ] [ CPU TIME: 3374.658556 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 137 +* Number of unique alpha determinants 137 + +.. >>>>> [ RES MEM : 2.227932 GB ] [ VIRT MEM : 12.040424 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.095639 s ] [ CPU TIME: 3374.748357 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.0975580851409 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.124016665986840 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5023091915024100 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.09755809 +# PT2 -0.42754845 0.00000000 +# rPT2 -0.38037554 0.00000000 +# +# E+PT2 -263.52510654 0.00000000 +# E+rPT2 -263.47793363 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.446709287198537E-002 + E = -263.097558085141 + Variance = 1.65776816717730 +/- 0.000000000000000E+000 + PT norm = 0.352160000549239 +/- 0.000000000000000E+000 + PT2 = -0.427548451707081 +/- 0.000000000000000E+000 + rPT2 = -0.380375544816065 +/- 0.000000000000000E+000 + E+PT2 = -263.525106536848 +/- 0.000000000000000E+000 + E+rPT2 = -263.477933629957 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.52897241830 + Vee = 297.198511621416 + Vecp = 0.000000000000000E+000 + T = 262.981362491303 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4197 -263.56168307 + -0.4610 -263.56010513 + -0.4981 -263.56501829 + -0.5442 -263.55797365 + -0.6029 -263.55062318 + -0.6574 -263.54373472 + -0.7046 -263.54559056 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.241249 GB ] [ VIRT MEM : 12.049763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.977643 s ] [ CPU TIME: 3746.004604 s ] <<<<< .. + +* Energy of state 1 -263.1493025062138 +* S^2 of state 1 0.2286544924336649E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.241272 GB ] [ VIRT MEM : 12.049763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.541510 s ] [ CPU TIME: 3867.780979 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 232 +* Number of unique alpha determinants 231 + +.. >>>>> [ RES MEM : 2.241272 GB ] [ VIRT MEM : 12.049763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66.542373 s ] [ CPU TIME: 3867.892970 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.1493025062138 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.100915786301887 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5618673367107690 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.14930251 +# PT2 -0.37399291 0.00000000 +# rPT2 -0.33971074 0.00000000 +# +# E+PT2 -263.52329542 0.00000000 +# E+rPT2 -263.48901324 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.286544924336649E-002 + E = -263.149302506214 + Variance = 1.53179851401075 +/- 0.000000000000000E+000 + PT norm = 0.317672451279439 +/- 0.000000000000000E+000 + PT2 = -0.373992912265403 +/- 0.000000000000000E+000 + rPT2 = -0.339710736205983 +/- 0.000000000000000E+000 + E+PT2 = -263.523295418479 +/- 0.000000000000000E+000 + E+rPT2 = -263.489013242420 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.53531953253 + Vee = 297.126881723020 + Vecp = 0.000000000000000E+000 + T = 263.007595082854 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3804 -263.58157149 + -0.4197 -263.57254171 + -0.4610 -263.56766423 + -0.4981 -263.56859324 + -0.5442 -263.56294154 + -0.6029 -263.55636286 + -0.6574 -263.54989496 + =========== =================== + +* Number of unique alpha determinants 428 +* Number of unique beta determinants 428 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.250210 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.226405 s ] [ CPU TIME: 4359.785350 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.250210 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.326246 s ] [ CPU TIME: 4372.469330 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.250210 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.423263 s ] [ CPU TIME: 4384.233781 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.250210 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.493871 s ] [ CPU TIME: 4384.234531 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.250210 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.494143 s ] [ CPU TIME: 4384.234736 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) 0.4183012992143631E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.1493025062 0.022865 0.165E-01 + 1 -263.2040733848 0.017970 0.159E-03 + 2 -263.2045319967 0.017779 0.237E-05 + 3 -263.2045400540 0.017707 0.404E-07 + 4 -263.2045401850 0.017703 0.106E-08 + 5 -263.2045401886 0.017702 0.224E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.251614 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.506333 s ] [ CPU TIME: 4385.654144 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.251614 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.506615 s ] [ CPU TIME: 4385.693465 s ] <<<<< .. + +* Energy of state 1 -263.2045401885631 +* S^2 of state 1 0.1770249507195088E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.251617 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.915821 s ] [ CPU TIME: 4519.133981 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 53 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.251617 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.922943 s ] [ CPU TIME: 4520.042096 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.2045401885631 + +.. >>>>> [ RES MEM : 2.251656 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.925421 s ] [ CPU TIME: 4520.360253 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 53 + +.. >>>>> [ RES MEM : 2.251656 GB ] [ VIRT MEM : 12.049774 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.931929 s ] [ CPU TIME: 4521.189677 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) 0.3493650108575821E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.524543 0.707E-03 1.376474 0.339E-02 0.082431 0.151E-03 1.6591 + 12 -263.524173 0.148E-03 1.374456 0.987E-03 0.082347 0.275E-04 2.6933 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.232804512826089E-002 + ------- + +.. >>>>> [ RES MEM : 2.277462 GB ] [ VIRT MEM : 12.078857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.148586 s ] [ CPU TIME: 4920.095331 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 53 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.277462 GB ] [ VIRT MEM : 12.078857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 79.154893 s ] [ CPU TIME: 4920.503823 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6244158939287963 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.20454019 +# PT2 -0.31957592 0.00013000 +# rPT2 -0.29526715 0.00012011 +# +# E+PT2 -263.52411611 0.00013000 +# E+rPT2 -263.49980734 0.00012011 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.770249507195088E-002 + E = -263.204540188563 + Variance = 1.37450664603063 +/- 8.009392205892767E-004 + PT norm = 0.286928641178013 +/- 4.274034879607799E-005 + PT2 = -0.319575917388161 +/- 1.300006218962695E-004 + rPT2 = -0.295267150127566 +/- 1.201120330212489E-004 + E+PT2 = -263.524116105951 +/- 1.300006218962695E-004 + E+rPT2 = -263.499807338691 +/- 1.201120330212489E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.54682038300 + Vee = 297.044794870049 + Vecp = 0.000000000000000E+000 + T = 263.045945103948 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3397 -263.57151942 + -0.3804 -263.57582949 + -0.4197 -263.57301890 + -0.4610 -263.56998261 + -0.4981 -263.57005525 + -0.5442 -263.56587645 + -0.6029 -263.56047067 + =========== =================== + +* Number of unique alpha determinants 712 +* Number of unique beta determinants 711 + +.. >>>>> [ RES MEM : 2.277840 GB ] [ VIRT MEM : 12.078857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.450845 s ] [ CPU TIME: 5044.830832 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) 0.7466617971658707E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2045401886 0.017702 0.163E-01 + 1 -263.2587386274 0.016077 0.230E-03 + 2 -263.2594157911 0.016116 0.711E-05 + 3 -263.2594361224 0.016073 0.244E-06 + 4 -263.2594368538 0.016055 0.588E-08 + 5 -263.2594368743 0.016054 0.150E-09 + 6 -263.2594368749 0.016054 0.377E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.269539 GB ] [ VIRT MEM : 12.075199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.470204 s ] [ CPU TIME: 5047.310315 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.269539 GB ] [ VIRT MEM : 12.075199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.470525 s ] [ CPU TIME: 5047.353465 s ] <<<<< .. + +* Energy of state 1 -263.2594368748607 +* S^2 of state 1 0.1605360578536190E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.269897 GB ] [ VIRT MEM : 12.075199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.842235 s ] [ CPU TIME: 5173.664116 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.269978 GB ] [ VIRT MEM : 12.075199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.849054 s ] [ CPU TIME: 5174.529653 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.2594368748607 + +.. >>>>> [ RES MEM : 2.270031 GB ] [ VIRT MEM : 12.075199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.851874 s ] [ CPU TIME: 5174.895167 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 66 + +.. >>>>> [ RES MEM : 2.270031 GB ] [ VIRT MEM : 12.075199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84.857198 s ] [ CPU TIME: 5175.573593 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) 0.5949052125215530E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.528960 0.437E-03 1.232726 0.317E-02 0.065304 0.626E-04 2.6142 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.524811627898808E-002 + ------- + +.. >>>>> [ RES MEM : 2.314548 GB ] [ VIRT MEM : 12.134808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.143157 s ] [ CPU TIME: 5571.289792 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.314548 GB ] [ VIRT MEM : 12.134808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.148220 s ] [ CPU TIME: 5571.363772 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6835017115850065 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.25943687 +# PT2 -0.26921757 0.00024989 +# rPT2 -0.25272757 0.00023458 +# +# E+PT2 -263.52865444 0.00024989 +# E+rPT2 -263.51216444 0.00023458 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.605360578536190E-002 + E = -263.259436874861 + Variance = 1.23108976184776 +/- 1.597037508269590E-003 + PT norm = 0.255437108265397 +/- 1.088519901944156E-004 + PT2 = -0.269217566755303 +/- 2.498905207282335E-004 + rPT2 = -0.252727568949575 +/- 2.345843347755682E-004 + E+PT2 = -263.528654441616 +/- 2.498905207282335E-004 + E+rPT2 = -263.512164443810 +/- 2.345843347755682E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.53772311893 + Vee = 296.958526553251 + Vecp = 0.000000000000000E+000 + T = 263.068219470371 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2953 -263.58557798 + -0.3397 -263.57903339 + -0.3804 -263.57888936 + -0.4197 -263.57640108 + -0.4610 -263.57367664 + -0.4981 -263.57303796 + -0.5442 -263.56954484 + =========== =================== + +* Number of unique alpha determinants 1197 +* Number of unique beta determinants 1199 + +.. >>>>> [ RES MEM : 2.319004 GB ] [ VIRT MEM : 12.134808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.415007 s ] [ CPU TIME: 5605.167555 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) 0.1360866427421570E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.2594368749 0.016054 0.145E-01 + 1 -263.3097767410 0.015577 0.211E-03 + 2 -263.3103685824 0.015636 0.678E-05 + 3 -263.3103854822 0.015643 0.215E-06 + 4 -263.3103860494 0.015639 0.645E-08 + 5 -263.3103860690 0.015640 0.250E-09 + 6 -263.3103860697 0.015640 0.102E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.324818 GB ] [ VIRT MEM : 12.134808 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.450005 s ] [ CPU TIME: 5609.647613 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.323055 GB ] [ VIRT MEM : 12.130901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.450703 s ] [ CPU TIME: 5609.739991 s ] <<<<< .. + +* Energy of state 1 -263.3103860696793 +* S^2 of state 1 0.1563996211993939E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.323456 GB ] [ VIRT MEM : 12.130901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.135829 s ] [ CPU TIME: 5686.784786 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 78 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.323456 GB ] [ VIRT MEM : 12.130901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.141594 s ] [ CPU TIME: 5687.521311 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -263.3103860696793 + +.. >>>>> [ RES MEM : 2.323982 GB ] [ VIRT MEM : 12.130901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.145010 s ] [ CPU TIME: 5687.957510 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 78 + +.. >>>>> [ RES MEM : 2.323982 GB ] [ VIRT MEM : 12.130901 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.149137 s ] [ CPU TIME: 5688.483481 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) 0.1085981443524361 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.536516 0.478E-03 1.105735 0.204E-02 0.051148 0.127E-03 4.5750 + 22 -263.536421 0.223E-03 1.104528 0.169E-02 0.051145 0.341E-04 5.7339 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.116023830690464E-002 + ------- + +.. >>>>> [ RES MEM : 2.423443 GB ] [ VIRT MEM : 12.220974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.505197 s ] [ CPU TIME: 6478.884782 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 78 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.423443 GB ] [ VIRT MEM : 12.220974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.510867 s ] [ CPU TIME: 6479.104864 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7350065168942074 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.31038607 +# PT2 -0.22614822 0.00021330 +# rPT2 -0.21514153 0.00020292 +# +# E+PT2 -263.53653429 0.00021330 +# E+rPT2 -263.52552760 0.00020292 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.563996211993939E-002 + E = -263.310386069679 + Variance = 1.10536714062015 +/- 1.590316133587158E-003 + PT norm = 0.226186291155995 +/- 7.022413497138872E-005 + PT2 = -0.226148223876984 +/- 2.133046759591256E-004 + rPT2 = -0.215141531838418 +/- 2.029230826906978E-004 + E+PT2 = -263.536534293556 +/- 2.133046759591256E-004 + E+rPT2 = -263.525527601518 +/- 2.029230826906978E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.53870411160 + Vee = 296.885010470797 + Vecp = 0.000000000000000E+000 + T = 263.091767350682 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2527 -263.60201798 + -0.2953 -263.59398555 + -0.3397 -263.58712077 + -0.3804 -263.58484169 + -0.4197 -263.58190012 + -0.4610 -263.57897487 + -0.4981 -263.57768607 + =========== =================== + +* Number of unique alpha determinants 2238 +* Number of unique beta determinants 2237 + +.. >>>>> [ RES MEM : 2.424458 GB ] [ VIRT MEM : 12.220974 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.125656 s ] [ CPU TIME: 6619.383291 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) 0.2623393759131432E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3103860697 0.015640 0.124E-01 + 1 -263.3557792938 0.011942 0.184E-03 + 2 -263.3563699578 0.011904 0.779E-05 + 3 -263.3563913157 0.011900 0.407E-06 + 4 -263.3563925245 0.011883 0.192E-07 + 5 -263.3563925852 0.011880 0.946E-09 + 6 -263.3563925882 0.011880 0.489E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.432087 GB ] [ VIRT MEM : 12.233215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.193850 s ] [ CPU TIME: 6628.108637 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.429646 GB ] [ VIRT MEM : 12.228321 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 97.194555 s ] [ CPU TIME: 6628.203272 s ] <<<<< .. + +* Energy of state 1 -263.3563925881936 +* S^2 of state 1 0.1188006579715651E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.423805 GB ] [ VIRT MEM : 12.224884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.341090 s ] [ CPU TIME: 6795.601963 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 88 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.423912 GB ] [ VIRT MEM : 12.224884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.347926 s ] [ CPU TIME: 6796.476985 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -263.3563925881936 + +.. >>>>> [ RES MEM : 2.423630 GB ] [ VIRT MEM : 12.224258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.354590 s ] [ CPU TIME: 6797.330759 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 88 + +.. >>>>> [ RES MEM : 2.423630 GB ] [ VIRT MEM : 12.224258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.357695 s ] [ CPU TIME: 6797.726176 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10560 +* Number of fragmented tasks 320 +* Number of threads for PT2 128 +* Memory (Gb) 0.2068792909383774 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.544004 0.531E-03 0.982029 0.318E-02 0.039468 0.125E-03 4.4795 + 12 -263.545070 0.353E-03 0.990173 0.337E-02 0.039621 0.458E-04 5.7421 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.963024192001624E-002 + ------- + +.. >>>>> [ RES MEM : 2.653423 GB ] [ VIRT MEM : 12.451912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.910266 s ] [ CPU TIME: 7595.125943 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 88 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.653423 GB ] [ VIRT MEM : 12.451912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106.913241 s ] [ CPU TIME: 7595.145991 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7797124929730211 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.35639259 +# PT2 -0.18878586 0.00029769 +# rPT2 -0.18158943 0.00028635 +# +# E+PT2 -263.54517845 0.00029769 +# E+rPT2 -263.53798202 0.00028635 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.188006579715651E-002 + E = -263.356392588194 + Variance = 0.990980338081839 +/- 2.706842981467673E-003 + PT norm = 0.199073458602638 +/- 9.482142049498309E-005 + PT2 = -0.188785861343226 +/- 2.976949577682807E-004 + rPT2 = -0.181589428366927 +/- 2.863469585287264E-004 + E+PT2 = -263.545178449537 +/- 2.976949577682807E-004 + E+rPT2 = -263.537982016560 +/- 2.863469585287264E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.56393615654 + Vee = 296.830229236474 + Vecp = 0.000000000000000E+000 + T = 263.125774111430 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2151 -263.60538733 + -0.2527 -263.60376031 + -0.2953 -263.59841129 + -0.3397 -263.59265148 + -0.3804 -263.58983118 + -0.4197 -263.58682373 + -0.4610 -263.58389378 + =========== =================== + +* Number of unique alpha determinants 4317 +* Number of unique beta determinants 4318 + +.. >>>>> [ RES MEM : 2.655888 GB ] [ VIRT MEM : 12.451912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.540571 s ] [ CPU TIME: 7717.984292 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) 0.5149498209357262E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3563925882 0.011880 0.966E-02 + 1 -263.3935694442 0.008333 0.156E-03 + 2 -263.3940573025 0.008206 0.863E-05 + 3 -263.3940796394 0.008200 0.466E-06 + 4 -263.3940810956 0.008183 0.247E-07 + 5 -263.3940811722 0.008180 0.147E-08 + 6 -263.3940811769 0.008179 0.108E-09 + 7 -263.3940811772 0.008179 0.680E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.670288 GB ] [ VIRT MEM : 12.477322 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.680856 s ] [ CPU TIME: 7735.937270 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.667641 GB ] [ VIRT MEM : 12.472427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.681681 s ] [ CPU TIME: 7736.047698 s ] <<<<< .. + +* Energy of state 1 -263.3940811772043 +* S^2 of state 1 0.8179114684536366E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.666958 GB ] [ VIRT MEM : 12.476337 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.328276 s ] [ CPU TIME: 7807.933126 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 95 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.666016 GB ] [ VIRT MEM : 12.472427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.337121 s ] [ CPU TIME: 7809.063739 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -263.3940811772043 + +.. >>>>> [ RES MEM : 2.670410 GB ] [ VIRT MEM : 12.478436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.346612 s ] [ CPU TIME: 7810.280434 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 95 + +.. >>>>> [ RES MEM : 2.667107 GB ] [ VIRT MEM : 12.474892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 111.349710 s ] [ CPU TIME: 7810.677189 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21204 +* Number of fragmented tasks 362 +* Number of threads for PT2 128 +* Memory (Gb) 0.4033748790621757 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.553533 0.170E-02 0.893935 0.118E-01 0.031047 0.251E-03 5.8336 + 12 -263.552753 0.489E-03 0.887811 0.410E-02 0.030947 0.593E-04 7.5166 + 18 -263.552724 0.344E-03 0.888011 0.295E-02 0.030935 0.403E-04 9.1217 + 23 -263.552923 0.253E-03 0.889322 0.212E-02 0.030961 0.316E-04 10.3482 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.096450189846264E-002 + ------- + +.. >>>>> [ RES MEM : 3.056896 GB ] [ VIRT MEM : 12.850029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.936925 s ] [ CPU TIME: 9201.002267 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 95 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.056896 GB ] [ VIRT MEM : 12.850029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.939259 s ] [ CPU TIME: 9201.015924 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8153626905054729 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.39408118 +# PT2 -0.15885276 0.00023497 +# rPT2 -0.15408169 0.00022791 +# +# E+PT2 -263.55293393 0.00023497 +# E+rPT2 -263.54816287 0.00022791 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 8.179114684536366E-003 + E = -263.394081177204 + Variance = 0.889371344584743 +/- 1.955207857005467E-003 + PT norm = 0.175967331906984 +/- 8.376853812028584E-005 + PT2 = -0.158852757575308 +/- 2.349715272887004E-004 + rPT2 = -0.154081694648836 +/- 2.279142752791330E-004 + E+PT2 = -263.552933934780 +/- 2.349715272887004E-004 + E+rPT2 = -263.548162871853 +/- 2.279142752791330E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.61910279468 + Vee = 296.812960798235 + Vecp = 0.000000000000000E+000 + T = 263.160520598803 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1816 -263.60518987 + -0.2151 -263.60529067 + -0.2527 -263.60435140 + -0.2953 -263.60062507 + -0.3397 -263.59600752 + -0.3804 -263.59328285 + -0.4197 -263.59047177 + =========== =================== + +* Number of unique alpha determinants 7941 +* Number of unique beta determinants 7941 + +.. >>>>> [ RES MEM : 3.060398 GB ] [ VIRT MEM : 12.850029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.216879 s ] [ CPU TIME: 9355.083655 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) 0.9919839352369308E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.3940811772 0.008179 0.696E-02 + 1 -263.4230139511 0.006190 0.227E-03 + 2 -263.4234874369 0.006150 0.155E-04 + 3 -263.4235258973 0.006193 0.995E-06 + 4 -263.4235290644 0.006200 0.728E-07 + 5 -263.4235292772 0.006202 0.538E-08 + 6 -263.4235292945 0.006203 0.416E-09 + 7 -263.4235292958 0.006204 0.314E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.088612 GB ] [ VIRT MEM : 12.900333 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.567638 s ] [ CPU TIME: 9399.978177 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.072193 GB ] [ VIRT MEM : 12.870052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 126.570192 s ] [ CPU TIME: 9400.309135 s ] <<<<< .. + +* Energy of state 1 -263.4235292957673 +* S^2 of state 1 0.6203594911654374E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.052200 GB ] [ VIRT MEM : 12.850029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.671174 s ] [ CPU TIME: 9574.110891 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.052395 GB ] [ VIRT MEM : 12.850029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.687746 s ] [ CPU TIME: 9575.846980 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -263.4235292957673 + +.. >>>>> [ RES MEM : 3.055389 GB ] [ VIRT MEM : 12.853764 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.701869 s ] [ CPU TIME: 9577.653815 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.051655 GB ] [ VIRT MEM : 12.850029 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.704241 s ] [ CPU TIME: 9577.958470 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 47386 +* Number of fragmented tasks 5259 +* Number of threads for PT2 128 +* Memory (Gb) 0.7963657870888710 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.558956 0.940E-03 0.794584 0.386E-02 0.024910 0.206E-03 6.3253 + 7 -263.558955 0.485E-03 0.794102 0.484E-02 0.024929 0.104E-03 7.6210 + 9 -263.558747 0.472E-03 0.794675 0.431E-02 0.024850 0.946E-04 9.0054 + 12 -263.559094 0.452E-03 0.796921 0.418E-02 0.024907 0.666E-04 10.0937 + 14 -263.559163 0.393E-03 0.797056 0.359E-02 0.024926 0.601E-04 11.1026 + 18 -263.559647 0.421E-03 0.800924 0.336E-02 0.024986 0.644E-04 12.3409 + 20 -263.559657 0.373E-03 0.801516 0.302E-02 0.024973 0.566E-04 13.4602 + 24 -263.559676 0.331E-03 0.802620 0.279E-02 0.024956 0.496E-04 14.5927 + 28 -263.559697 0.295E-03 0.802433 0.257E-02 0.024966 0.407E-04 16.0887 + 30 -263.559902 0.303E-03 0.803760 0.254E-02 0.024999 0.424E-04 17.1318 + 33 -263.559820 0.280E-03 0.802734 0.235E-02 0.024997 0.395E-04 18.1323 + 36 -263.559744 0.289E-03 0.801921 0.235E-02 0.024991 0.401E-04 19.2473 + 41 -263.559753 0.272E-03 0.801769 0.220E-02 0.024998 0.388E-04 20.6446 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.499403906320288E-002 + ------- + +.. >>>>> [ RES MEM : 3.607761 GB ] [ VIRT MEM : 13.402447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.173152 s ] [ CPU TIME: 12301.151747 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.607761 GB ] [ VIRT MEM : 13.402447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 152.174923 s ] [ CPU TIME: 12301.214003 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8423099827153179 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.42352930 +# PT2 -0.13621859 0.00025952 +# rPT2 -0.13289696 0.00025320 +# +# E+PT2 -263.55974789 0.00025952 +# E+rPT2 -263.55642626 0.00025320 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.203594911654374E-003 + E = -263.423529295767 + Variance = 0.801852790053186 +/- 2.093055128490531E-003 + PT norm = 0.158095031747373 +/- 1.168068384298241E-004 + PT2 = -0.136218593036725 +/- 2.595246245137581E-004 + rPT2 = -0.132896961197182 +/- 2.531962280980206E-004 + E+PT2 = -263.559747888804 +/- 2.595246245137581E-004 + E+rPT2 = -263.556426256964 +/- 2.531962280980206E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.59371489715 + Vee = 296.742743777065 + Vecp = 0.000000000000000E+000 + T = 263.175901603876 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1541 -263.60826447 + -0.1816 -263.60662081 + -0.2151 -263.60608241 + -0.2527 -263.60517599 + -0.2953 -263.60224548 + -0.3397 -263.59840093 + -0.3804 -263.59587514 + =========== =================== + +* Number of unique alpha determinants 14507 +* Number of unique beta determinants 14508 + +.. >>>>> [ RES MEM : 3.609657 GB ] [ VIRT MEM : 13.398537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.348968 s ] [ CPU TIME: 12446.066303 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) 0.1910411901772022 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4235292958 0.006204 0.510E-02 + 1 -263.4466214720 0.005061 0.278E-03 + 2 -263.4470277487 0.005095 0.244E-04 + 3 -263.4470787804 0.005156 0.160E-05 + 4 -263.4470837403 0.005171 0.137E-06 + 5 -263.4470841478 0.005176 0.103E-07 + 6 -263.4470841815 0.005178 0.942E-09 + 7 -263.4470841844 0.005179 0.837E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.684082 GB ] [ VIRT MEM : 13.497669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.195840 s ] [ CPU TIME: 12554.138135 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.651108 GB ] [ VIRT MEM : 13.438091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.200785 s ] [ CPU TIME: 12554.772755 s ] <<<<< .. + +* Energy of state 1 -263.4470841843645 +* S^2 of state 1 0.5179176006413215E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.612995 GB ] [ VIRT MEM : 13.398537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.613670 s ] [ CPU TIME: 12717.786831 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.613171 GB ] [ VIRT MEM : 13.398537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.641144 s ] [ CPU TIME: 12721.299103 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -263.4470841843645 + +.. >>>>> [ RES MEM : 3.624775 GB ] [ VIRT MEM : 13.408325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.666340 s ] [ CPU TIME: 12724.525481 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.624775 GB ] [ VIRT MEM : 13.408325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.668412 s ] [ CPU TIME: 12724.791507 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 96888 +* Number of fragmented tasks 6287 +* Number of threads for PT2 128 +* Memory (Gb) 1.582347305119038 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.566472 0.214E-02 0.733757 0.171E-01 0.020847 0.273E-03 8.8508 + 4 -263.565458 0.176E-02 0.726545 0.130E-01 0.020697 0.249E-03 10.5424 + 5 -263.565174 0.136E-02 0.725247 0.996E-02 0.020638 0.198E-03 11.9248 + 6 -263.565626 0.124E-02 0.727993 0.917E-02 0.020707 0.173E-03 13.2344 + 7 -263.565335 0.108E-02 0.724883 0.856E-02 0.020684 0.142E-03 14.6982 + 8 -263.564930 0.102E-02 0.722784 0.768E-02 0.020610 0.145E-03 15.9567 + 9 -263.564742 0.924E-03 0.720647 0.751E-02 0.020598 0.122E-03 17.2014 + 12 -263.564939 0.748E-03 0.721841 0.590E-02 0.020632 0.106E-03 19.1246 + 14 -263.565029 0.661E-03 0.722778 0.498E-02 0.020640 0.972E-04 20.7740 + 18 -263.564738 0.611E-03 0.720972 0.477E-02 0.020592 0.843E-04 22.7151 + 20 -263.564959 0.555E-03 0.722448 0.434E-02 0.020628 0.767E-04 24.8674 + 24 -263.565055 0.484E-03 0.723371 0.370E-02 0.020637 0.679E-04 26.4348 + 27 -263.565000 0.430E-03 0.723017 0.334E-02 0.020629 0.597E-04 28.2527 + 29 -263.564999 0.418E-03 0.723203 0.329E-02 0.020624 0.573E-04 29.8591 + 30 -263.564990 0.410E-03 0.723140 0.323E-02 0.020621 0.565E-04 30.8647 + 32 -263.564755 0.418E-03 0.721205 0.332E-02 0.020593 0.566E-04 32.0189 + 34 -263.564686 0.396E-03 0.720799 0.310E-02 0.020582 0.545E-04 33.2953 + 37 -263.564744 0.356E-03 0.721390 0.280E-02 0.020586 0.490E-04 34.4425 + 40 -263.564702 0.334E-03 0.721121 0.260E-02 0.020578 0.463E-04 35.7053 + 42 -263.564691 0.318E-03 0.720958 0.249E-02 0.020578 0.442E-04 36.8494 + 44 -263.564848 0.315E-03 0.722253 0.243E-02 0.020597 0.438E-04 38.0860 + 47 -263.564759 0.305E-03 0.721839 0.235E-02 0.020581 0.429E-04 39.1369 + 50 -263.564778 0.298E-03 0.721606 0.229E-02 0.020590 0.422E-04 40.4483 + 53 -263.564713 0.279E-03 0.721249 0.213E-02 0.020578 0.397E-04 41.5206 + 56 -263.564806 0.272E-03 0.721984 0.208E-02 0.020590 0.383E-04 42.6306 + 60 -263.564804 0.264E-03 0.722012 0.202E-02 0.020588 0.370E-04 43.6885 + 63 -263.564848 0.248E-03 0.722475 0.190E-02 0.020592 0.350E-04 44.8277 + 69 -263.564794 0.232E-03 0.722051 0.177E-02 0.020585 0.328E-04 46.3050 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.060128657148034E-002 + ------- + +.. >>>>> [ RES MEM : 4.745586 GB ] [ VIRT MEM : 14.574242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.172052 s ] [ CPU TIME: 18772.689137 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.745586 GB ] [ VIRT MEM : 14.574242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.174924 s ] [ CPU TIME: 18772.800321 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8639971134229464 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.44708418 +# PT2 -0.11782880 0.00022713 +# rPT2 -0.11545037 0.00022255 +# +# E+PT2 -263.56491298 0.00022713 +# E+rPT2 -263.56253455 0.00022255 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 5.179176006413215E-003 + E = -263.447084184364 + Variance = 0.722913050928478 +/- 1.709411694161271E-003 + PT norm = 0.143531482858223 +/- 1.134263017975602E-004 + PT2 = -0.117828795129259 +/- 2.271304082561085E-004 + rPT2 = -0.115450368992854 +/- 2.225456809084679E-004 + E+PT2 = -263.564912979494 +/- 2.271304082561085E-004 + E+rPT2 = -263.562534553357 +/- 2.225456809084679E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.58506273826 + Vee = 296.688162792090 + Vecp = 0.000000000000000E+000 + T = 263.198275541360 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1329 -263.60295535 + -0.1541 -263.60569732 + -0.1816 -263.60578127 + -0.2151 -263.60570780 + -0.2527 -263.60514622 + -0.2953 -263.60290049 + -0.3397 -263.59973203 + =========== =================== + +* Number of unique alpha determinants 25243 +* Number of unique beta determinants 25243 + +.. >>>>> [ RES MEM : 4.761097 GB ] [ VIRT MEM : 14.574242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229.751979 s ] [ CPU TIME: 18986.290248 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) 0.3621345907449722 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4470841844 0.005179 0.395E-02 + 1 -263.4661853337 0.004899 0.297E-03 + 2 -263.4665341091 0.004960 0.262E-04 + 3 -263.4665888265 0.005010 0.158E-05 + 4 -263.4665940024 0.005025 0.181E-06 + 5 -263.4665945260 0.005028 0.193E-07 + 6 -263.4665945845 0.005031 0.202E-08 + 7 -263.4665945908 0.005032 0.192E-09 + 8 -263.4665945914 0.005032 0.158E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.914890 GB ] [ VIRT MEM : 14.771030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 391.070620 s ] [ CPU TIME: 19419.075234 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.841682 GB ] [ VIRT MEM : 14.652859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 391.080980 s ] [ CPU TIME: 19420.403217 s ] <<<<< .. + +* Energy of state 1 -263.4665945913777 +* S^2 of state 1 0.5032000802583208E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.755985 GB ] [ VIRT MEM : 14.574242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.084759 s ] [ CPU TIME: 19600.979586 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.759434 GB ] [ VIRT MEM : 14.574242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.179656 s ] [ CPU TIME: 19612.624217 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -263.4665945913777 + +.. >>>>> [ RES MEM : 4.782516 GB ] [ VIRT MEM : 14.594757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.225402 s ] [ CPU TIME: 19618.478651 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.782516 GB ] [ VIRT MEM : 14.594757 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 396.227883 s ] [ CPU TIME: 19618.797600 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 191122 +* Number of fragmented tasks 7274 +* Number of threads for PT2 128 +* Memory (Gb) 3.154310341179371 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.571244 0.284E-02 0.669059 0.159E-01 0.017471 0.498E-03 33.8798 + 4 -263.570924 0.202E-02 0.667107 0.121E-01 0.017410 0.336E-03 39.0590 + 5 -263.570935 0.152E-02 0.665679 0.914E-02 0.017452 0.258E-03 43.4473 + 6 -263.570756 0.124E-02 0.663751 0.753E-02 0.017444 0.208E-03 47.8801 + 7 -263.570991 0.107E-02 0.664950 0.643E-02 0.017489 0.180E-03 51.2368 + 8 -263.571504 0.107E-02 0.668027 0.672E-02 0.017578 0.177E-03 55.6633 + 9 -263.571370 0.971E-03 0.667158 0.637E-02 0.017552 0.158E-03 59.6391 + 10 -263.570818 0.104E-02 0.662740 0.737E-02 0.017479 0.160E-03 60.7475 + 11 -263.570860 0.912E-03 0.662099 0.637E-02 0.017506 0.142E-03 62.0399 + 12 -263.570584 0.877E-03 0.660009 0.618E-02 0.017470 0.135E-03 64.2176 + 13 -263.570340 0.836E-03 0.659137 0.582E-02 0.017415 0.130E-03 65.8508 + 14 -263.570295 0.777E-03 0.659252 0.556E-02 0.017399 0.117E-03 69.4393 + 15 -263.570023 0.774E-03 0.657264 0.555E-02 0.017359 0.116E-03 70.9645 + 17 -263.570062 0.673E-03 0.657467 0.477E-02 0.017362 0.104E-03 72.0795 + 18 -263.570047 0.634E-03 0.656813 0.455E-02 0.017372 0.980E-04 74.1566 + 19 -263.569979 0.601E-03 0.656419 0.433E-02 0.017360 0.947E-04 77.1627 + 20 -263.570085 0.579E-03 0.657238 0.416E-02 0.017379 0.902E-04 80.0010 + 22 -263.570253 0.539E-03 0.658021 0.381E-02 0.017413 0.854E-04 82.0359 + 24 -263.570055 0.544E-03 0.656776 0.373E-02 0.017379 0.881E-04 84.8648 + 25 -263.570186 0.538E-03 0.657768 0.371E-02 0.017400 0.870E-04 85.9825 + 27 -263.570289 0.510E-03 0.659108 0.355E-02 0.017401 0.810E-04 89.6322 + 28 -263.570320 0.492E-03 0.659738 0.348E-02 0.017398 0.781E-04 92.0368 + 29 -263.570306 0.470E-03 0.659679 0.335E-02 0.017396 0.736E-04 94.1031 + 30 -263.570395 0.460E-03 0.660484 0.327E-02 0.017404 0.715E-04 96.3647 + 32 -263.570316 0.432E-03 0.660023 0.305E-02 0.017390 0.680E-04 99.1762 + 33 -263.570287 0.420E-03 0.660044 0.296E-02 0.017382 0.664E-04 100.2031 + 34 -263.570285 0.418E-03 0.659861 0.293E-02 0.017385 0.662E-04 102.2494 + 35 -263.570265 0.407E-03 0.659621 0.286E-02 0.017383 0.643E-04 103.3708 + 37 -263.570125 0.399E-03 0.658536 0.287E-02 0.017365 0.616E-04 105.3335 + 39 -263.570363 0.411E-03 0.660201 0.299E-02 0.017401 0.618E-04 106.3760 + 40 -263.570353 0.397E-03 0.660232 0.288E-02 0.017397 0.603E-04 107.8298 + 41 -263.570287 0.393E-03 0.659713 0.286E-02 0.017388 0.595E-04 109.6159 + 42 -263.570282 0.383E-03 0.659839 0.279E-02 0.017384 0.582E-04 111.1884 + 43 -263.570273 0.382E-03 0.659987 0.281E-02 0.017378 0.571E-04 112.5502 + 45 -263.570221 0.359E-03 0.659876 0.267E-02 0.017366 0.536E-04 114.3741 + 47 -263.570152 0.358E-03 0.659291 0.277E-02 0.017358 0.518E-04 115.9766 + 49 -263.570257 0.363E-03 0.660011 0.279E-02 0.017373 0.527E-04 117.5008 + 50 -263.570270 0.356E-03 0.660105 0.274E-02 0.017375 0.516E-04 118.9782 + 52 -263.570193 0.352E-03 0.659541 0.267E-02 0.017365 0.510E-04 120.5554 + 53 -263.570100 0.357E-03 0.658803 0.273E-02 0.017353 0.515E-04 121.7617 + 55 -263.570136 0.346E-03 0.659130 0.266E-02 0.017356 0.494E-04 123.0963 + 58 -263.570072 0.326E-03 0.658706 0.248E-02 0.017346 0.467E-04 124.4957 + 61 -263.569924 0.322E-03 0.657468 0.245E-02 0.017328 0.456E-04 125.9094 + 62 -263.569926 0.317E-03 0.657457 0.241E-02 0.017329 0.449E-04 126.9408 + 64 -263.569889 0.309E-03 0.657228 0.235E-02 0.017323 0.438E-04 128.2783 + 68 -263.569778 0.293E-03 0.656318 0.227E-02 0.017309 0.408E-04 130.1001 + 70 -263.569779 0.286E-03 0.656329 0.223E-02 0.017308 0.398E-04 131.3360 + 71 -263.569770 0.281E-03 0.656183 0.219E-02 0.017310 0.389E-04 132.5064 + 74 -263.569730 0.272E-03 0.655994 0.211E-02 0.017302 0.379E-04 133.9876 + 76 -263.569810 0.271E-03 0.656514 0.210E-02 0.017314 0.373E-04 134.9884 + 78 -263.569808 0.266E-03 0.656466 0.206E-02 0.017315 0.368E-04 136.8221 + 80 -263.569863 0.263E-03 0.656885 0.204E-02 0.017322 0.364E-04 138.3569 + 83 -263.569866 0.267E-03 0.656821 0.207E-02 0.017325 0.366E-04 139.4288 + 85 -263.569860 0.262E-03 0.656804 0.205E-02 0.017323 0.356E-04 140.8738 + 86 -263.569854 0.259E-03 0.656737 0.203E-02 0.017323 0.351E-04 141.9314 + 89 -263.569845 0.250E-03 0.656534 0.196E-02 0.017324 0.340E-04 143.5456 + 91 -263.569808 0.248E-03 0.656297 0.195E-02 0.017319 0.337E-04 144.6464 + 93 -263.569889 0.255E-03 0.656749 0.199E-02 0.017333 0.346E-04 145.9981 + 96 -263.569898 0.254E-03 0.656755 0.198E-02 0.017335 0.345E-04 147.1189 + 98 -263.569868 0.256E-03 0.656539 0.198E-02 0.017331 0.350E-04 148.1516 + 101 -263.569852 0.252E-03 0.656425 0.195E-02 0.017329 0.345E-04 149.2818 + 103 -263.569815 0.250E-03 0.656147 0.193E-02 0.017323 0.342E-04 150.3658 + 105 -263.569797 0.245E-03 0.656092 0.191E-02 0.017320 0.333E-04 151.9008 + 110 -263.569742 0.240E-03 0.655711 0.186E-02 0.017312 0.328E-04 153.3140 + 111 -263.569750 0.238E-03 0.655819 0.185E-02 0.017313 0.325E-04 154.3180 + 114 -263.569821 0.243E-03 0.656401 0.190E-02 0.017322 0.327E-04 155.4609 + 118 -263.569868 0.237E-03 0.656748 0.188E-02 0.017328 0.317E-04 156.9506 + 120 -263.569840 0.235E-03 0.656536 0.185E-02 0.017324 0.315E-04 158.0620 + 123 -263.569857 0.231E-03 0.656698 0.182E-02 0.017326 0.309E-04 159.9990 + 125 -263.569863 0.227E-03 0.656753 0.179E-02 0.017327 0.304E-04 161.5788 + 126 -263.569825 0.225E-03 0.656453 0.177E-02 0.017322 0.303E-04 162.7496 + 129 -263.569878 0.225E-03 0.656913 0.177E-02 0.017328 0.304E-04 163.7874 + 132 -263.569872 0.222E-03 0.656815 0.174E-02 0.017328 0.298E-04 164.7993 + 135 -263.569876 0.217E-03 0.656860 0.171E-02 0.017328 0.292E-04 165.9892 + 137 -263.569900 0.216E-03 0.657080 0.171E-02 0.017330 0.290E-04 167.3271 + 139 -263.569893 0.216E-03 0.656984 0.170E-02 0.017330 0.290E-04 168.5838 + 142 -263.569923 0.212E-03 0.657195 0.167E-02 0.017335 0.287E-04 169.6465 + 144 -263.569909 0.211E-03 0.657039 0.166E-02 0.017334 0.284E-04 170.7496 + 147 -263.569925 0.204E-03 0.657219 0.161E-02 0.017335 0.273E-04 172.3750 + 149 -263.569895 0.202E-03 0.656969 0.160E-02 0.017331 0.271E-04 173.4471 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.733339187758343E-002 + ------- + +.. >>>>> [ RES MEM : 5.084663 GB ] [ VIRT MEM : 14.844372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.767797 s ] [ CPU TIME: 41834.762138 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.084663 GB ] [ VIRT MEM : 14.844372 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 570.770970 s ] [ CPU TIME: 41834.765192 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8811512682395906 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.46659459 +# PT2 -0.10331629 0.00020158 +# rPT2 -0.10155598 0.00019815 +# +# E+PT2 -263.56991088 0.00020158 +# E+rPT2 -263.56815057 0.00019815 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 5.032000802583208E-003 + E = -263.466594591378 + Variance = 0.657079747457142 +/- 1.595270884624587E-003 + PT norm = 0.131656340058439 +/- 1.024261194254844E-004 + PT2 = -0.103316285641149 +/- 2.015840560037619E-004 + rPT2 = -0.101555976109729 +/- 1.981494538695125E-004 + E+PT2 = -263.569910877019 +/- 2.015840560037619E-004 + E+rPT2 = -263.568150567487 +/- 1.981494538695125E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.58330363019 + Vee = 296.642432448902 + Vecp = 0.000000000000000E+000 + T = 263.222736369466 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1155 -263.60919877 + -0.1329 -263.60588498 + -0.1541 -263.60636773 + -0.1816 -263.60617859 + -0.2151 -263.60599853 + -0.2527 -263.60548511 + -0.2953 -263.60360857 + =========== =================== + +* Number of unique alpha determinants 44051 +* Number of unique beta determinants 44050 + +.. >>>>> [ RES MEM : 5.201267 GB ] [ VIRT MEM : 14.946548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 617.158977 s ] [ CPU TIME: 42104.843306 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) 0.6903487294912338 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4665945914 0.005032 0.325E-02 + 1 -263.4832456058 0.004727 0.296E-03 + 2 -263.4835709846 0.004799 0.212E-04 + 3 -263.4836208379 0.004850 0.180E-05 + 4 -263.4836265986 0.004874 0.269E-06 + 5 -263.4836273820 0.004881 0.332E-07 + 6 -263.4836274835 0.004884 0.398E-08 + 7 -263.4836274962 0.004885 0.410E-09 + 8 -263.4836274976 0.004885 0.407E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.500027 GB ] [ VIRT MEM : 15.338650 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1018.313856 s ] [ CPU TIME: 42837.602093 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.197258 GB ] [ VIRT MEM : 14.946548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1018.347952 s ] [ CPU TIME: 42841.964199 s ] <<<<< .. + +* Energy of state 1 -263.4836274976310 +* S^2 of state 1 0.4885409252704473E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.187222 GB ] [ VIRT MEM : 14.946548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1025.903393 s ] [ CPU TIME: 43036.123486 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.194252 GB ] [ VIRT MEM : 14.946548 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1026.151008 s ] [ CPU TIME: 43065.392999 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -263.4836274976310 + +.. >>>>> [ RES MEM : 5.234112 GB ] [ VIRT MEM : 14.986595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1026.270091 s ] [ CPU TIME: 43080.636571 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.235153 GB ] [ VIRT MEM : 14.986595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1026.275598 s ] [ CPU TIME: 43081.339772 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 372276 +* Number of fragmented tasks 8139 +* Number of threads for PT2 128 +* Memory (Gb) 6.298236413300037 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.573140 0.260E-02 0.583175 0.233E-01 0.014565 0.292E-03 76.6127 + 4 -263.574236 0.213E-02 0.592413 0.185E-01 0.014693 0.246E-03 87.6359 + 5 -263.574147 0.162E-02 0.592257 0.139E-01 0.014678 0.188E-03 97.6175 + 6 -263.575249 0.175E-02 0.599699 0.138E-01 0.014844 0.233E-03 108.1296 + 7 -263.574979 0.150E-02 0.598109 0.117E-01 0.014807 0.199E-03 116.7007 + 8 -263.574672 0.131E-02 0.596858 0.977E-02 0.014743 0.188E-03 125.7493 + 9 -263.574545 0.115E-02 0.595538 0.874E-02 0.014732 0.163E-03 134.6461 + 10 -263.574191 0.109E-02 0.592766 0.842E-02 0.014684 0.151E-03 137.6653 + 11 -263.574620 0.107E-02 0.595250 0.810E-02 0.014762 0.155E-03 139.5247 + 12 -263.574731 0.979E-03 0.596281 0.745E-02 0.014770 0.142E-03 145.3519 + 13 -263.575038 0.935E-03 0.599370 0.735E-02 0.014801 0.133E-03 148.0371 + 14 -263.574940 0.890E-03 0.599028 0.683E-02 0.014778 0.130E-03 154.9676 + 15 -263.574825 0.835E-03 0.598551 0.637E-02 0.014751 0.124E-03 158.4361 + 17 -263.574840 0.742E-03 0.598789 0.561E-02 0.014749 0.111E-03 161.3206 + 18 -263.574748 0.722E-03 0.598210 0.541E-02 0.014734 0.108E-03 164.7923 + 19 -263.574862 0.692E-03 0.599204 0.521E-02 0.014746 0.103E-03 172.0160 + 20 -263.575074 0.700E-03 0.600857 0.528E-02 0.014777 0.103E-03 178.1661 + 21 -263.574957 0.676E-03 0.599984 0.510E-02 0.014760 0.996E-04 179.8912 + 22 -263.575120 0.665E-03 0.601287 0.503E-02 0.014781 0.972E-04 181.6884 + 23 -263.574945 0.647E-03 0.599966 0.489E-02 0.014759 0.950E-04 184.0373 + 24 -263.575040 0.626E-03 0.600266 0.469E-02 0.014781 0.936E-04 187.4571 + 25 -263.575072 0.608E-03 0.600190 0.458E-02 0.014794 0.895E-04 190.0754 + 26 -263.575020 0.586E-03 0.599772 0.442E-02 0.014788 0.861E-04 191.3408 + 27 -263.575247 0.608E-03 0.601566 0.462E-02 0.014817 0.880E-04 197.0847 + 28 -263.575199 0.589E-03 0.601085 0.446E-02 0.014813 0.850E-04 202.2848 + 29 -263.575009 0.600E-03 0.599794 0.449E-02 0.014784 0.872E-04 207.0032 + 30 -263.575110 0.591E-03 0.601020 0.460E-02 0.014790 0.836E-04 211.4945 + 31 -263.574864 0.619E-03 0.598932 0.487E-02 0.014761 0.855E-04 213.7494 + 32 -263.574912 0.601E-03 0.599453 0.475E-02 0.014765 0.829E-04 217.6839 + 33 -263.574885 0.583E-03 0.599300 0.460E-02 0.014760 0.805E-04 219.8603 + 34 -263.575080 0.585E-03 0.601313 0.479E-02 0.014778 0.785E-04 224.7315 + 35 -263.574979 0.577E-03 0.600543 0.471E-02 0.014764 0.775E-04 227.0943 + 36 -263.575124 0.586E-03 0.601815 0.484E-02 0.014781 0.775E-04 228.8827 + 37 -263.575064 0.573E-03 0.601280 0.474E-02 0.014775 0.756E-04 230.4705 + 38 -263.574998 0.560E-03 0.600657 0.465E-02 0.014768 0.734E-04 232.2641 + 39 -263.575011 0.546E-03 0.600616 0.453E-02 0.014772 0.715E-04 234.5541 + 40 -263.575111 0.541E-03 0.601382 0.448E-02 0.014785 0.710E-04 236.2416 + 41 -263.575058 0.535E-03 0.600994 0.443E-02 0.014778 0.701E-04 239.5556 + 42 -263.575038 0.522E-03 0.600897 0.432E-02 0.014774 0.685E-04 242.9873 + 43 -263.575100 0.514E-03 0.601397 0.425E-02 0.014782 0.674E-04 246.6814 + 44 -263.575110 0.497E-03 0.601443 0.411E-02 0.014784 0.652E-04 247.9411 + 45 -263.575056 0.489E-03 0.601077 0.404E-02 0.014777 0.642E-04 249.7508 + 46 -263.575004 0.481E-03 0.600588 0.398E-02 0.014771 0.630E-04 251.1254 + 47 -263.574956 0.471E-03 0.600140 0.388E-02 0.014765 0.620E-04 254.7160 + 49 -263.574864 0.459E-03 0.599565 0.377E-02 0.014750 0.607E-04 256.7599 + 50 -263.574915 0.454E-03 0.599873 0.372E-02 0.014759 0.602E-04 260.3834 + 51 -263.574855 0.450E-03 0.599381 0.368E-02 0.014752 0.595E-04 261.6864 + 52 -263.574748 0.454E-03 0.598661 0.368E-02 0.014735 0.607E-04 263.3743 + 54 -263.574715 0.441E-03 0.598391 0.359E-02 0.014731 0.588E-04 266.3222 + 55 -263.574721 0.433E-03 0.598284 0.353E-02 0.014735 0.579E-04 267.5222 + 56 -263.574755 0.422E-03 0.598567 0.340E-02 0.014738 0.570E-04 271.0403 + 60 -263.574910 0.400E-03 0.599567 0.323E-02 0.014763 0.538E-04 272.7834 + 61 -263.574939 0.394E-03 0.599735 0.318E-02 0.014768 0.531E-04 274.1517 + 62 -263.574996 0.395E-03 0.600082 0.318E-02 0.014778 0.533E-04 275.2223 + 63 -263.574979 0.389E-03 0.599862 0.314E-02 0.014777 0.525E-04 277.6181 + 64 -263.575022 0.386E-03 0.600214 0.311E-02 0.014782 0.520E-04 278.7217 + 67 -263.574986 0.388E-03 0.599969 0.313E-02 0.014777 0.520E-04 280.1334 + 68 -263.574999 0.382E-03 0.600157 0.309E-02 0.014776 0.512E-04 282.0359 + 69 -263.574950 0.380E-03 0.599779 0.307E-02 0.014770 0.508E-04 283.9764 + 71 -263.574928 0.371E-03 0.599674 0.300E-02 0.014766 0.495E-04 286.5261 + 73 -263.574892 0.362E-03 0.599366 0.293E-02 0.014761 0.486E-04 288.1117 + 74 -263.574862 0.367E-03 0.599132 0.295E-02 0.014758 0.493E-04 289.4261 + 75 -263.574840 0.362E-03 0.598973 0.291E-02 0.014755 0.487E-04 290.7356 + 76 -263.574846 0.358E-03 0.599014 0.288E-02 0.014756 0.481E-04 292.9790 + 77 -263.574777 0.360E-03 0.598561 0.287E-02 0.014745 0.486E-04 294.1242 + 78 -263.574742 0.357E-03 0.598253 0.285E-02 0.014741 0.481E-04 295.7379 + 80 -263.574762 0.349E-03 0.598510 0.277E-02 0.014741 0.473E-04 298.8824 + 81 -263.574803 0.347E-03 0.598935 0.277E-02 0.014746 0.469E-04 299.9432 + 82 -263.574820 0.346E-03 0.599132 0.277E-02 0.014747 0.465E-04 301.4075 + 84 -263.574760 0.340E-03 0.598635 0.272E-02 0.014739 0.457E-04 303.2244 + 85 -263.574800 0.339E-03 0.598892 0.270E-02 0.014745 0.456E-04 304.4102 + 86 -263.574817 0.335E-03 0.598978 0.267E-02 0.014749 0.452E-04 306.0516 + 87 -263.574803 0.331E-03 0.598813 0.265E-02 0.014748 0.447E-04 308.4075 + 89 -263.574824 0.329E-03 0.599028 0.263E-02 0.014750 0.445E-04 310.1207 + 90 -263.574810 0.326E-03 0.598993 0.260E-02 0.014747 0.442E-04 311.3617 + 91 -263.574791 0.323E-03 0.598811 0.258E-02 0.014745 0.437E-04 312.5894 + 92 -263.574787 0.323E-03 0.598733 0.259E-02 0.014745 0.435E-04 313.9214 + 93 -263.574767 0.320E-03 0.598701 0.256E-02 0.014740 0.432E-04 315.6262 + 95 -263.574835 0.318E-03 0.599231 0.254E-02 0.014749 0.429E-04 317.0218 + 97 -263.574819 0.313E-03 0.599155 0.249E-02 0.014747 0.424E-04 320.2873 + 100 -263.574854 0.303E-03 0.599467 0.242E-02 0.014751 0.410E-04 321.8859 + 103 -263.574827 0.296E-03 0.599218 0.236E-02 0.014748 0.401E-04 324.9673 + 104 -263.574812 0.293E-03 0.599162 0.233E-02 0.014745 0.398E-04 326.8662 + 105 -263.574823 0.289E-03 0.599306 0.229E-02 0.014745 0.395E-04 329.3678 + 109 -263.574835 0.284E-03 0.599335 0.225E-02 0.014748 0.389E-04 331.3880 + 111 -263.574759 0.288E-03 0.598741 0.227E-02 0.014738 0.393E-04 333.0798 + 112 -263.574788 0.286E-03 0.598956 0.226E-02 0.014742 0.392E-04 334.2276 + 113 -263.574777 0.285E-03 0.598935 0.225E-02 0.014739 0.389E-04 335.7261 + 114 -263.574735 0.286E-03 0.598604 0.225E-02 0.014734 0.390E-04 337.0386 + 115 -263.574715 0.284E-03 0.598388 0.225E-02 0.014732 0.386E-04 339.4679 + 120 -263.574698 0.279E-03 0.598275 0.220E-02 0.014730 0.381E-04 342.2959 + 121 -263.574688 0.277E-03 0.598204 0.219E-02 0.014729 0.379E-04 343.4672 + 123 -263.574621 0.277E-03 0.597734 0.218E-02 0.014719 0.379E-04 346.7163 + 124 -263.574588 0.272E-03 0.597379 0.214E-02 0.014717 0.374E-04 348.3210 + 125 -263.574577 0.270E-03 0.597258 0.213E-02 0.014716 0.371E-04 349.4998 + 126 -263.574554 0.269E-03 0.597064 0.212E-02 0.014713 0.369E-04 352.3844 + 129 -263.574537 0.263E-03 0.596911 0.207E-02 0.014711 0.361E-04 354.3991 + 131 -263.574517 0.255E-03 0.596781 0.200E-02 0.014708 0.351E-04 355.7410 + 133 -263.574543 0.255E-03 0.596942 0.200E-02 0.014713 0.349E-04 357.1546 + 135 -263.574530 0.251E-03 0.596777 0.198E-02 0.014712 0.345E-04 360.4891 + 137 -263.574530 0.248E-03 0.596823 0.196E-02 0.014711 0.340E-04 361.7650 + 139 -263.574562 0.243E-03 0.597035 0.192E-02 0.014716 0.331E-04 363.2890 + 141 -263.574566 0.241E-03 0.597063 0.190E-02 0.014716 0.328E-04 364.7242 + 142 -263.574564 0.239E-03 0.597054 0.189E-02 0.014716 0.326E-04 366.0524 + 143 -263.574563 0.237E-03 0.597056 0.187E-02 0.014716 0.323E-04 367.7154 + 144 -263.574563 0.236E-03 0.597050 0.186E-02 0.014716 0.321E-04 368.7497 + 146 -263.574542 0.234E-03 0.596969 0.184E-02 0.014712 0.319E-04 370.1682 + 147 -263.574525 0.231E-03 0.596844 0.184E-02 0.014710 0.315E-04 373.2463 + 151 -263.574524 0.227E-03 0.596852 0.180E-02 0.014709 0.310E-04 375.9883 + 152 -263.574511 0.226E-03 0.596767 0.179E-02 0.014707 0.308E-04 377.3545 + 153 -263.574520 0.225E-03 0.596835 0.178E-02 0.014709 0.306E-04 378.8201 + 154 -263.574519 0.223E-03 0.596833 0.177E-02 0.014708 0.304E-04 380.3371 + 155 -263.574532 0.222E-03 0.596949 0.176E-02 0.014710 0.303E-04 381.4117 + 156 -263.574566 0.224E-03 0.597161 0.177E-02 0.014716 0.304E-04 384.2800 + 159 -263.574594 0.221E-03 0.597371 0.175E-02 0.014720 0.300E-04 385.6652 + 160 -263.574607 0.220E-03 0.597493 0.174E-02 0.014721 0.299E-04 386.9191 + 162 -263.574634 0.219E-03 0.597694 0.174E-02 0.014725 0.297E-04 388.5646 + 163 -263.574640 0.218E-03 0.597710 0.173E-02 0.014726 0.295E-04 389.8858 + 165 -263.574630 0.215E-03 0.597585 0.170E-02 0.014726 0.291E-04 390.9709 + 167 -263.574619 0.213E-03 0.597486 0.169E-02 0.014724 0.288E-04 392.4985 + 169 -263.574595 0.211E-03 0.597311 0.168E-02 0.014721 0.287E-04 394.5737 + 170 -263.574591 0.210E-03 0.597280 0.167E-02 0.014720 0.285E-04 396.3980 + 171 -263.574607 0.210E-03 0.597346 0.166E-02 0.014723 0.285E-04 397.4865 + 172 -263.574585 0.206E-03 0.597271 0.163E-02 0.014718 0.281E-04 399.7974 + 175 -263.574599 0.205E-03 0.597338 0.162E-02 0.014721 0.279E-04 402.1550 + 176 -263.574605 0.203E-03 0.597396 0.161E-02 0.014722 0.278E-04 403.2518 + 177 -263.574628 0.204E-03 0.597580 0.161E-02 0.014725 0.278E-04 404.9971 + 181 -263.574637 0.200E-03 0.597643 0.159E-02 0.014726 0.272E-04 406.9679 + 182 -263.574613 0.199E-03 0.597496 0.159E-02 0.014722 0.269E-04 408.5827 + 184 -263.574591 0.198E-03 0.597334 0.158E-02 0.014719 0.267E-04 413.1577 + 190 -263.574592 0.192E-03 0.597205 0.153E-02 0.014721 0.260E-04 414.2728 + 191 -263.574591 0.191E-03 0.597232 0.152E-02 0.014721 0.259E-04 416.1434 + 193 -263.574590 0.190E-03 0.597237 0.152E-02 0.014720 0.256E-04 417.3746 + 194 -263.574574 0.190E-03 0.597103 0.151E-02 0.014719 0.256E-04 418.6105 + 196 -263.574612 0.190E-03 0.597335 0.151E-02 0.014725 0.258E-04 420.2533 + 198 -263.574636 0.190E-03 0.597496 0.151E-02 0.014728 0.257E-04 422.1521 + 201 -263.574650 0.187E-03 0.597641 0.149E-02 0.014729 0.254E-04 423.5175 + 203 -263.574636 0.185E-03 0.597534 0.147E-02 0.014727 0.252E-04 424.9902 + 205 -263.574636 0.184E-03 0.597528 0.146E-02 0.014727 0.249E-04 426.4298 + 207 -263.574627 0.182E-03 0.597489 0.145E-02 0.014726 0.248E-04 428.3071 + 210 -263.574581 0.177E-03 0.597117 0.141E-02 0.014720 0.241E-04 429.5653 + 211 -263.574592 0.177E-03 0.597204 0.140E-02 0.014721 0.241E-04 430.5722 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.472077646602672E-002 + ------- + +.. >>>>> [ RES MEM : 7.997147 GB ] [ VIRT MEM : 18.151268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1459.515472 s ] [ CPU TIME: 98313.168841 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.997147 GB ] [ VIRT MEM : 18.151268 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1459.522089 s ] [ CPU TIME: 98313.175349 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8957205313930074 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.48362750 +# PT2 -0.09095976 0.00017542 +# rPT2 -0.08964018 0.00017287 +# +# E+PT2 -263.57458725 0.00017542 +# E+rPT2 -263.57326768 0.00017287 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.885409252704473E-003 + E = -263.483627497631 + Variance = 0.597184988150418 +/- 1.391191087388981E-003 + PT norm = 0.121329206978480 +/- 9.837304400600732E-005 + PT2 = -9.095975620056637E-002 +/- 1.754170059835580E-004 + rPT2 = -8.964018310273728E-002 +/- 1.728721930721511E-004 + E+PT2 = -263.574587253832 +/- 1.754170059835580E-004 + E+rPT2 = -263.573267680734 +/- 1.728721930721511E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.57996825832 + Vee = 296.599896126429 + Vecp = 0.000000000000000E+000 + T = 263.244904413814 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1016 -263.61176272 + -0.1155 -263.61045772 + -0.1329 -263.60785903 + -0.1541 -263.60748064 + -0.1816 -263.60698029 + -0.2151 -263.60661379 + -0.2527 -263.60605422 + =========== =================== + +* Number of unique alpha determinants 76440 +* Number of unique beta determinants 76433 + +.. >>>>> [ RES MEM : 4.841171 GB ] [ VIRT MEM : 14.543335 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1578.186939 s ] [ CPU TIME: 98724.625821 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) 1.319340828806162 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4836274976 0.004885 0.277E-02 + 1 -263.4985475708 0.004608 0.211E-03 + 2 -263.4988274133 0.004660 0.125E-04 + 3 -263.4988613225 0.004699 0.165E-05 + 4 -263.4988665025 0.004711 0.221E-06 + 5 -263.4988672617 0.004710 0.309E-07 + 6 -263.4988673679 0.004710 0.492E-08 + 7 -263.4988673834 0.004710 0.648E-09 + 8 -263.4988673856 0.004710 0.853E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.437626 GB ] [ VIRT MEM : 15.317310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2629.512653 s ] [ CPU TIME: 100335.871637 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.832123 GB ] [ VIRT MEM : 14.534584 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2629.571068 s ] [ CPU TIME: 100343.345879 s ] <<<<< .. + +* Energy of state 1 -263.4988673856029 +* S^2 of state 1 0.4710002470395367E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.817772 GB ] [ VIRT MEM : 14.530857 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2637.421691 s ] [ CPU TIME: 100497.306614 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.798008 GB ] [ VIRT MEM : 14.497612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2637.817736 s ] [ CPU TIME: 100547.999506 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -263.4988673856029 + +.. >>>>> [ RES MEM : 4.872185 GB ] [ VIRT MEM : 14.572811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2638.031609 s ] [ CPU TIME: 100575.372768 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.872185 GB ] [ VIRT MEM : 14.572811 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2638.040316 s ] [ CPU TIME: 100576.488303 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 744077 +* Number of fragmented tasks 9053 +* Number of threads for PT2 128 +* Memory (Gb) 12.58615487515926 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.576330 0.283E-02 0.516441 0.213E-01 0.012262 0.394E-03 167.1734 + 4 -263.577970 0.264E-02 0.530741 0.217E-01 0.012461 0.339E-03 190.0656 + 5 -263.577052 0.222E-02 0.524841 0.175E-01 0.012308 0.306E-03 210.2680 + 6 -263.577639 0.189E-02 0.531203 0.156E-01 0.012349 0.250E-03 232.6585 + 7 -263.578719 0.196E-02 0.539582 0.160E-01 0.012501 0.259E-03 247.6955 + 8 -263.579127 0.174E-02 0.541559 0.139E-01 0.012578 0.236E-03 268.0937 + 9 -263.578932 0.156E-02 0.540185 0.125E-01 0.012552 0.211E-03 287.9027 + 10 -263.578395 0.149E-02 0.536313 0.119E-01 0.012475 0.201E-03 292.8306 + 11 -263.578433 0.135E-02 0.535756 0.107E-01 0.012499 0.183E-03 299.0368 + 12 -263.578407 0.123E-02 0.534611 0.100E-01 0.012514 0.164E-03 309.4501 + 13 -263.578328 0.113E-02 0.534067 0.922E-02 0.012500 0.151E-03 315.2203 + 14 -263.578061 0.106E-02 0.531826 0.856E-02 0.012469 0.141E-03 326.9115 + 15 -263.578271 0.100E-02 0.533846 0.822E-02 0.012489 0.133E-03 335.4099 + 17 -263.578367 0.887E-03 0.534559 0.729E-02 0.012504 0.117E-03 342.1578 + 18 -263.578201 0.852E-03 0.533240 0.700E-02 0.012481 0.113E-03 349.1486 + 19 -263.578131 0.802E-03 0.532362 0.667E-02 0.012477 0.105E-03 365.1358 + 20 -263.578126 0.760E-03 0.532880 0.634E-02 0.012465 0.101E-03 378.0432 + 21 -263.578247 0.723E-03 0.534320 0.604E-02 0.012472 0.958E-04 380.1426 + 22 -263.578184 0.692E-03 0.534143 0.576E-02 0.012459 0.922E-04 385.2519 + 23 -263.578126 0.663E-03 0.533308 0.556E-02 0.012458 0.881E-04 389.9543 + 24 -263.578105 0.620E-03 0.533315 0.509E-02 0.012451 0.846E-04 400.0898 + 25 -263.578231 0.608E-03 0.534348 0.499E-02 0.012469 0.831E-04 403.7827 + 26 -263.578186 0.585E-03 0.534338 0.479E-02 0.012457 0.808E-04 406.3409 + 27 -263.578267 0.561E-03 0.535187 0.462E-02 0.012462 0.768E-04 421.2731 + 28 -263.578150 0.553E-03 0.534568 0.449E-02 0.012442 0.768E-04 433.6755 + 29 -263.578037 0.551E-03 0.533580 0.450E-02 0.012428 0.758E-04 443.9962 + 30 -263.578027 0.538E-03 0.533678 0.448E-02 0.012426 0.724E-04 456.1735 + 31 -263.577855 0.544E-03 0.532372 0.450E-02 0.012402 0.731E-04 458.3078 + 32 -263.577834 0.524E-03 0.532282 0.434E-02 0.012397 0.705E-04 466.7593 + 33 -263.577871 0.509E-03 0.532758 0.423E-02 0.012399 0.683E-04 471.4021 + 34 -263.577865 0.494E-03 0.532448 0.411E-02 0.012402 0.664E-04 481.6137 + 35 -263.577926 0.479E-03 0.533116 0.403E-02 0.012407 0.641E-04 485.1338 + 36 -263.577895 0.466E-03 0.532939 0.392E-02 0.012402 0.626E-04 491.3033 + 37 -263.577851 0.461E-03 0.532673 0.384E-02 0.012395 0.622E-04 493.9035 + 38 -263.577773 0.455E-03 0.531968 0.380E-02 0.012386 0.611E-04 496.4936 + 39 -263.577820 0.443E-03 0.532431 0.377E-02 0.012391 0.584E-04 500.2859 + 40 -263.577802 0.432E-03 0.532333 0.368E-02 0.012388 0.570E-04 504.8959 + 41 -263.577715 0.431E-03 0.531674 0.364E-02 0.012376 0.568E-04 511.5941 + 42 -263.577725 0.420E-03 0.531883 0.355E-02 0.012375 0.554E-04 519.0929 + 43 -263.577837 0.422E-03 0.532727 0.355E-02 0.012389 0.556E-04 526.9997 + 44 -263.578017 0.450E-03 0.534121 0.374E-02 0.012414 0.596E-04 528.7896 + 45 -263.577905 0.455E-03 0.533128 0.379E-02 0.012401 0.596E-04 532.9984 + 46 -263.577761 0.461E-03 0.531968 0.379E-02 0.012383 0.607E-04 534.3899 + 47 -263.577803 0.453E-03 0.532212 0.372E-02 0.012391 0.598E-04 543.7154 + 49 -263.577683 0.443E-03 0.531548 0.362E-02 0.012369 0.586E-04 547.4172 + 50 -263.577705 0.429E-03 0.531717 0.349E-02 0.012372 0.567E-04 553.3094 + 51 -263.577716 0.420E-03 0.531888 0.343E-02 0.012373 0.556E-04 557.4489 + 52 -263.577697 0.412E-03 0.531660 0.337E-02 0.012372 0.545E-04 559.3109 + 53 -263.577753 0.412E-03 0.532184 0.332E-02 0.012378 0.550E-04 561.2778 + 54 -263.577826 0.411E-03 0.532790 0.331E-02 0.012387 0.548E-04 565.7811 + 55 -263.577800 0.404E-03 0.532423 0.327E-02 0.012386 0.538E-04 567.5206 + 56 -263.577780 0.397E-03 0.532241 0.322E-02 0.012384 0.529E-04 569.3268 + 58 -263.577782 0.392E-03 0.532384 0.316E-02 0.012381 0.525E-04 573.9394 + 60 -263.577669 0.389E-03 0.531647 0.311E-02 0.012364 0.525E-04 576.3074 + 61 -263.577736 0.388E-03 0.532204 0.311E-02 0.012372 0.524E-04 578.4686 + 62 -263.577792 0.386E-03 0.532620 0.309E-02 0.012379 0.520E-04 581.0296 + 63 -263.577889 0.390E-03 0.533639 0.313E-02 0.012387 0.525E-04 585.2993 + 65 -263.577907 0.387E-03 0.533736 0.311E-02 0.012390 0.519E-04 587.4247 + 67 -263.577912 0.377E-03 0.533824 0.303E-02 0.012392 0.506E-04 589.2625 + 68 -263.578010 0.384E-03 0.534842 0.315E-02 0.012401 0.506E-04 592.0979 + 69 -263.578143 0.401E-03 0.536010 0.332E-02 0.012416 0.522E-04 596.7449 + 71 -263.578115 0.393E-03 0.535914 0.325E-02 0.012410 0.512E-04 601.6737 + 73 -263.578173 0.389E-03 0.536169 0.322E-02 0.012421 0.508E-04 603.1219 + 74 -263.578161 0.384E-03 0.536167 0.317E-02 0.012418 0.502E-04 607.5850 + 75 -263.578173 0.379E-03 0.536318 0.313E-02 0.012418 0.495E-04 609.5260 + 76 -263.578144 0.375E-03 0.536055 0.310E-02 0.012415 0.490E-04 611.7763 + 77 -263.578060 0.374E-03 0.535380 0.306E-02 0.012404 0.495E-04 616.1787 + 78 -263.578057 0.369E-03 0.535419 0.302E-02 0.012403 0.489E-04 620.9943 + 80 -263.578056 0.363E-03 0.535225 0.298E-02 0.012406 0.479E-04 625.2241 + 82 -263.578194 0.369E-03 0.536278 0.302E-02 0.012425 0.486E-04 630.0738 + 84 -263.578185 0.363E-03 0.536300 0.298E-02 0.012422 0.478E-04 634.6303 + 85 -263.578202 0.359E-03 0.536462 0.295E-02 0.012424 0.472E-04 635.8972 + 86 -263.578193 0.355E-03 0.536399 0.292E-02 0.012423 0.467E-04 639.6535 + 87 -263.578179 0.351E-03 0.536287 0.290E-02 0.012420 0.460E-04 642.1274 + 89 -263.578146 0.345E-03 0.536062 0.284E-02 0.012416 0.453E-04 645.2394 + 90 -263.578092 0.346E-03 0.535627 0.284E-02 0.012409 0.453E-04 646.3962 + 91 -263.578080 0.341E-03 0.535507 0.281E-02 0.012408 0.445E-04 651.0721 + 92 -263.578073 0.338E-03 0.535449 0.278E-02 0.012407 0.440E-04 654.0100 + 93 -263.578112 0.336E-03 0.535749 0.277E-02 0.012412 0.439E-04 656.0653 + 95 -263.578114 0.332E-03 0.535865 0.275E-02 0.012411 0.433E-04 658.6250 + 96 -263.578173 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0.538538 0.159E-02 0.012460 0.251E-04 935.6544 + 260 -263.578474 0.192E-03 0.538520 0.158E-02 0.012460 0.250E-04 938.0350 + 263 -263.578476 0.191E-03 0.538510 0.158E-02 0.012460 0.249E-04 940.0040 + 264 -263.578473 0.191E-03 0.538506 0.157E-02 0.012460 0.248E-04 942.4394 + 265 -263.578477 0.190E-03 0.538557 0.156E-02 0.012460 0.247E-04 943.4525 + 266 -263.578478 0.189E-03 0.538571 0.156E-02 0.012460 0.246E-04 945.7428 + 268 -263.578483 0.188E-03 0.538582 0.155E-02 0.012461 0.245E-04 948.5133 + 270 -263.578465 0.185E-03 0.538502 0.153E-02 0.012458 0.242E-04 949.9697 + 271 -263.578455 0.185E-03 0.538411 0.152E-02 0.012457 0.241E-04 952.3175 + 272 -263.578484 0.187E-03 0.538654 0.154E-02 0.012460 0.243E-04 954.4613 + 275 -263.578465 0.185E-03 0.538502 0.152E-02 0.012458 0.241E-04 957.6994 + 277 -263.578500 0.185E-03 0.538755 0.152E-02 0.012463 0.242E-04 959.0048 + 279 -263.578511 0.186E-03 0.538804 0.152E-02 0.012465 0.243E-04 960.6360 + 280 -263.578517 0.185E-03 0.538877 0.152E-02 0.012465 0.242E-04 963.2960 + 284 -263.578486 0.183E-03 0.538606 0.150E-02 0.012462 0.240E-04 966.2103 + 286 -263.578522 0.182E-03 0.538874 0.150E-02 0.012466 0.238E-04 967.6353 + 287 -263.578511 0.182E-03 0.538778 0.150E-02 0.012465 0.238E-04 968.7385 + 288 -263.578516 0.181E-03 0.538799 0.149E-02 0.012466 0.237E-04 969.7817 + 290 -263.578501 0.181E-03 0.538671 0.149E-02 0.012464 0.236E-04 972.2038 + 292 -263.578500 0.180E-03 0.538695 0.148E-02 0.012464 0.235E-04 974.2280 + 293 -263.578496 0.179E-03 0.538649 0.147E-02 0.012463 0.234E-04 975.5460 + 294 -263.578501 0.179E-03 0.538685 0.147E-02 0.012464 0.233E-04 977.6085 + 296 -263.578491 0.178E-03 0.538597 0.146E-02 0.012463 0.232E-04 978.6592 + 297 -263.578488 0.177E-03 0.538573 0.146E-02 0.012462 0.231E-04 980.4792 + 298 -263.578497 0.177E-03 0.538649 0.145E-02 0.012463 0.231E-04 981.5094 + 299 -263.578521 0.178E-03 0.538835 0.146E-02 0.012467 0.232E-04 983.3685 + 301 -263.578498 0.177E-03 0.538631 0.146E-02 0.012464 0.231E-04 984.5072 + 302 -263.578486 0.177E-03 0.538555 0.146E-02 0.012462 0.231E-04 985.9973 + 303 -263.578480 0.177E-03 0.538522 0.145E-02 0.012462 0.231E-04 989.4409 + 307 -263.578558 0.176E-03 0.538949 0.144E-02 0.012475 0.231E-04 991.3436 + 308 -263.578564 0.175E-03 0.538998 0.143E-02 0.012476 0.230E-04 992.9724 + 310 -263.578555 0.175E-03 0.538916 0.143E-02 0.012475 0.230E-04 995.3965 + 312 -263.578571 0.174E-03 0.538984 0.142E-02 0.012478 0.229E-04 997.4939 + 313 -263.578586 0.175E-03 0.539110 0.142E-02 0.012480 0.230E-04 999.1350 + 316 -263.578599 0.173E-03 0.539182 0.141E-02 0.012482 0.228E-04 1001.4397 + 317 -263.578600 0.173E-03 0.539180 0.141E-02 0.012483 0.227E-04 1003.8727 + 319 -263.578607 0.172E-03 0.539210 0.140E-02 0.012484 0.226E-04 1005.9171 + 322 -263.578646 0.168E-03 0.539474 0.137E-02 0.012490 0.220E-04 1008.2842 + 325 -263.578645 0.167E-03 0.539491 0.136E-02 0.012489 0.219E-04 1010.6845 + 328 -263.578621 0.166E-03 0.539329 0.136E-02 0.012485 0.218E-04 1013.8372 + 329 -263.578609 0.166E-03 0.539222 0.136E-02 0.012484 0.218E-04 1015.0405 + 331 -263.578623 0.165E-03 0.539368 0.135E-02 0.012485 0.217E-04 1017.9269 + 335 -263.578632 0.164E-03 0.539468 0.135E-02 0.012486 0.216E-04 1021.7372 + 338 -263.578655 0.165E-03 0.539652 0.135E-02 0.012489 0.217E-04 1024.0444 + 343 -263.578628 0.162E-03 0.539459 0.133E-02 0.012485 0.214E-04 1026.5953 + 346 -263.578641 0.162E-03 0.539595 0.132E-02 0.012486 0.213E-04 1028.6409 + 347 -263.578639 0.161E-03 0.539585 0.132E-02 0.012486 0.212E-04 1029.9418 + 350 -263.578630 0.161E-03 0.539506 0.131E-02 0.012485 0.212E-04 1032.7713 + 352 -263.578633 0.160E-03 0.539544 0.130E-02 0.012485 0.211E-04 1034.5407 + 355 -263.578635 0.159E-03 0.539579 0.129E-02 0.012485 0.209E-04 1036.2916 + 356 -263.578629 0.158E-03 0.539526 0.129E-02 0.012484 0.209E-04 1037.3591 + 357 -263.578631 0.158E-03 0.539545 0.129E-02 0.012484 0.208E-04 1038.7274 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.248192167372969E-002 + ------- + +.. >>>>> [ RES MEM : 4.550549 GB ] [ VIRT MEM : 14.304028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3680.574875 s ] [ CPU TIME: 232973.739239 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.550549 GB ] [ VIRT MEM : 14.304028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3680.587608 s ] [ CPU TIME: 232973.751851 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9088390296401929 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.49886739 +# PT2 -0.07974392 0.00015860 +# rPT2 -0.07876084 0.00015665 +# +# E+PT2 -263.57861131 0.00015860 +# E+rPT2 -263.57762822 0.00015665 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 4.710002470395367E-003 + E = -263.498867385603 + Variance = 0.539382443581738 +/- 1.292536461701004E-003 + PT norm = 0.111722520888716 +/- 9.355523091161719E-005 + PT2 = -7.974392472124529E-002 +/- 1.586014933466113E-004 + rPT2 = -7.876083810901130E-002 +/- 1.566462471590878E-004 + E+PT2 = -263.578611310324 +/- 1.586014933466113E-004 + E+rPT2 = -263.577628223712 +/- 1.566462471590878E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.58792356423 + Vee = 296.568133183924 + Vecp = 0.000000000000000E+000 + T = 263.269382774265 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0896 -263.60919630 + -0.1016 -263.61044878 + -0.1155 -263.61020026 + -0.1329 -263.60854127 + -0.1541 -263.60805220 + -0.1816 -263.60750236 + -0.2151 -263.60707480 + =========== =================== + +* Number of unique alpha determinants 130995 +* Number of unique beta determinants 131019 + +.. >>>>> [ RES MEM : 5.136768 GB ] [ VIRT MEM : 14.947540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4001.473412 s ] [ CPU TIME: 233559.974891 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) 2.523791149258614 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.4988673856 0.004710 0.240E-02 + 1 -263.5124685798 0.004436 0.130E-03 + 2 -263.5126942344 0.004466 0.112E-04 + 3 -263.5127242840 0.004491 0.177E-05 + 4 -263.5127297083 0.004500 0.287E-06 + 5 -263.5127307072 0.004501 0.504E-07 + 6 -263.5127308806 0.004501 0.829E-08 + 7 -263.5127309095 0.004501 0.123E-08 + 8 -263.5127309139 0.004501 0.179E-09 + 9 -263.5127309145 0.004501 0.240E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.411327 GB ] [ VIRT MEM : 16.499187 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7204.499334 s ] [ CPU TIME: 238026.939186 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.141762 GB ] [ VIRT MEM : 14.935211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7204.610850 s ] [ CPU TIME: 238041.212357 s ] <<<<< .. + +* Energy of state 1 -263.5127309145245 +* S^2 of state 1 0.4501274924337675E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.126236 GB ] [ VIRT MEM : 14.935211 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7217.450504 s ] [ CPU TIME: 238270.955649 s ] <<<<< .. + +* Number of generators 1310716 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.068691 GB ] [ VIRT MEM : 14.861439 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7218.259914 s ] [ CPU TIME: 238342.855674 s ] <<<<< .. + +* Number of selectors 1310716 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -263.5127309145245 + +.. >>>>> [ RES MEM : 5.220928 GB ] [ VIRT MEM : 15.013378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7218.701153 s ] [ CPU TIME: 238393.012213 s ] <<<<< .. + +* Number of generators 1310716 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.220936 GB ] [ VIRT MEM : 15.013378 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7218.722531 s ] [ CPU TIME: 238393.033469 s ] <<<<< .. + +* Number of selectors 1310716 +* pt2_n_tasks_max 132 +* Number of tasks 1462764 +* Number of fragmented tasks 9905 +* Number of threads for PT2 128 +* Memory (Gb) 25.16199166074395 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.583742 0.148E-02 0.492963 0.141E-01 0.010782 0.183E-03 420.3740 + 4 -263.583346 0.107E-02 0.489099 0.995E-02 0.010743 0.134E-03 485.6327 + 5 -263.582962 0.901E-03 0.486188 0.802E-02 0.010693 0.116E-03 544.9316 + 6 -263.583858 0.119E-02 0.492810 0.951E-02 0.010821 0.164E-03 607.7808 + 7 -263.583921 0.101E-02 0.494248 0.815E-02 0.010819 0.138E-03 657.6394 + 8 -263.583558 0.937E-03 0.492451 0.722E-02 0.010752 0.136E-03 715.7160 + 9 -263.583476 0.829E-03 0.491795 0.633E-02 0.010748 0.120E-03 767.5885 + 10 -263.582989 0.893E-03 0.487073 0.730E-02 0.010704 0.119E-03 778.3179 + 11 -263.582405 0.100E-02 0.482146 0.830E-02 0.010631 0.131E-03 788.6062 + 12 -263.582050 0.979E-03 0.479885 0.789E-02 0.010571 0.131E-03 820.0643 + 13 -263.581794 0.936E-03 0.478025 0.749E-02 0.010532 0.127E-03 831.6266 + 14 -263.582125 0.934E-03 0.481196 0.763E-02 0.010566 0.124E-03 867.3028 + 15 -263.582470 0.937E-03 0.484311 0.777E-02 0.010601 0.121E-03 884.3331 + 16 -263.582529 0.869E-03 0.484663 0.710E-02 0.010612 0.115E-03 887.7905 + 17 -263.582750 0.846E-03 0.486314 0.687E-02 0.010645 0.113E-03 896.4538 + 18 -263.582997 0.851E-03 0.488478 0.697E-02 0.010674 0.112E-03 918.9942 + 19 -263.582730 0.848E-03 0.486331 0.694E-02 0.010638 0.112E-03 955.1488 + 20 -263.582753 0.798E-03 0.487072 0.658E-02 0.010631 0.104E-03 993.7151 + 21 -263.583006 0.813E-03 0.489131 0.676E-02 0.010665 0.105E-03 999.1496 + 22 -263.583153 0.789E-03 0.490035 0.651E-02 0.010688 0.102E-03 1010.7166 + 23 -263.583111 0.755E-03 0.489768 0.622E-02 0.010681 0.980E-04 1020.0820 + 24 -263.582970 0.742E-03 0.488746 0.611E-02 0.010660 0.961E-04 1037.7520 + 25 -263.582939 0.712E-03 0.488274 0.588E-02 0.010660 0.921E-04 1048.5238 + 26 -263.582806 0.697E-03 0.487517 0.570E-02 0.010636 0.919E-04 1055.7026 + 27 -263.582710 0.671E-03 0.486577 0.549E-02 0.010625 0.885E-04 1091.8088 + 28 -263.582591 0.658E-03 0.485714 0.536E-02 0.010608 0.869E-04 1119.9496 + 29 -263.582695 0.646E-03 0.486860 0.537E-02 0.010616 0.833E-04 1145.2381 + 30 -263.582707 0.619E-03 0.486797 0.513E-02 0.010620 0.800E-04 1172.7288 + 31 -263.582814 0.614E-03 0.487958 0.515E-02 0.010628 0.781E-04 1183.7561 + 32 -263.583022 0.630E-03 0.489585 0.525E-02 0.010654 0.802E-04 1204.4464 + 33 -263.582917 0.620E-03 0.488862 0.514E-02 0.010640 0.791E-04 1213.8749 + 34 -263.582832 0.606E-03 0.488242 0.498E-02 0.010628 0.783E-04 1238.5860 + 35 -263.582745 0.594E-03 0.487680 0.486E-02 0.010614 0.773E-04 1250.7436 + 36 -263.582649 0.589E-03 0.486893 0.482E-02 0.010602 0.768E-04 1257.6908 + 37 -263.582621 0.573E-03 0.486889 0.469E-02 0.010595 0.750E-04 1265.6300 + 38 -263.582772 0.573E-03 0.488171 0.472E-02 0.010615 0.747E-04 1272.3155 + 39 -263.582707 0.562E-03 0.487575 0.464E-02 0.010608 0.731E-04 1281.3198 + 40 -263.582634 0.552E-03 0.487087 0.455E-02 0.010596 0.722E-04 1291.1411 + 41 -263.582643 0.539E-03 0.486834 0.443E-02 0.010603 0.710E-04 1305.7988 + 42 -263.582489 0.549E-03 0.485407 0.456E-02 0.010587 0.713E-04 1324.8485 + 43 -263.582552 0.541E-03 0.485885 0.448E-02 0.010595 0.703E-04 1342.4101 + 44 -263.582647 0.537E-03 0.486551 0.443E-02 0.010609 0.700E-04 1348.2156 + 45 -263.582554 0.533E-03 0.485830 0.439E-02 0.010597 0.695E-04 1358.1229 + 46 -263.582474 0.530E-03 0.485074 0.433E-02 0.010589 0.698E-04 1363.2945 + 47 -263.582543 0.523E-03 0.485907 0.432E-02 0.010593 0.684E-04 1376.7239 + 48 -263.582544 0.512E-03 0.485898 0.423E-02 0.010593 0.669E-04 1383.4757 + 49 -263.582442 0.512E-03 0.485022 0.425E-02 0.010581 0.660E-04 1393.1341 + 50 -263.582548 0.513E-03 0.485872 0.425E-02 0.010595 0.662E-04 1404.3237 + 51 -263.582436 0.515E-03 0.485084 0.422E-02 0.010578 0.671E-04 1412.8714 + 52 -263.582357 0.511E-03 0.484394 0.420E-02 0.010569 0.664E-04 1418.4521 + 53 -263.582330 0.502E-03 0.484129 0.413E-02 0.010565 0.652E-04 1423.6026 + 54 -263.582302 0.492E-03 0.483788 0.407E-02 0.010564 0.637E-04 1430.8855 + 55 -263.582429 0.500E-03 0.484708 0.410E-02 0.010583 0.652E-04 1435.7529 + 56 -263.582406 0.491E-03 0.484387 0.404E-02 0.010582 0.640E-04 1439.1849 + 58 -263.582406 0.492E-03 0.484241 0.404E-02 0.010585 0.642E-04 1448.3291 + 59 -263.582372 0.485E-03 0.483868 0.399E-02 0.010582 0.632E-04 1450.3364 + 60 -263.582379 0.477E-03 0.483966 0.392E-02 0.010583 0.621E-04 1454.6323 + 61 -263.582448 0.474E-03 0.484459 0.389E-02 0.010592 0.619E-04 1458.4575 + 62 -263.582495 0.469E-03 0.484963 0.387E-02 0.010596 0.609E-04 1464.6739 + 63 -263.582472 0.462E-03 0.484804 0.381E-02 0.010593 0.601E-04 1473.6521 + 65 -263.582669 0.473E-03 0.486509 0.392E-02 0.010615 0.608E-04 1477.9310 + 67 -263.582713 0.463E-03 0.486740 0.384E-02 0.010623 0.594E-04 1483.5873 + 68 -263.582707 0.456E-03 0.486703 0.378E-02 0.010622 0.586E-04 1490.2144 + 69 -263.582623 0.457E-03 0.486113 0.377E-02 0.010611 0.589E-04 1497.0901 + 71 -263.582605 0.445E-03 0.485987 0.367E-02 0.010607 0.572E-04 1505.8027 + 72 -263.582640 0.440E-03 0.486115 0.362E-02 0.010615 0.568E-04 1506.8931 + 73 -263.582679 0.435E-03 0.486499 0.359E-02 0.010618 0.561E-04 1510.7118 + 74 -263.582605 0.436E-03 0.485823 0.361E-02 0.010610 0.560E-04 1519.5325 + 75 -263.582569 0.431E-03 0.485597 0.357E-02 0.010605 0.555E-04 1522.6880 + 76 -263.582567 0.425E-03 0.485530 0.352E-02 0.010605 0.548E-04 1526.1046 + 77 -263.582564 0.420E-03 0.485630 0.347E-02 0.010603 0.541E-04 1536.3417 + 78 -263.582499 0.416E-03 0.485209 0.343E-02 0.010593 0.537E-04 1543.3480 + 80 -263.582441 0.414E-03 0.484613 0.342E-02 0.010587 0.532E-04 1552.7003 + 81 -263.582429 0.409E-03 0.484440 0.338E-02 0.010587 0.526E-04 1556.5465 + 82 -263.582349 0.412E-03 0.483765 0.341E-02 0.010577 0.529E-04 1561.6349 + 84 -263.582423 0.406E-03 0.484299 0.337E-02 0.010588 0.522E-04 1570.9591 + 85 -263.582462 0.400E-03 0.484766 0.332E-02 0.010590 0.516E-04 1574.9548 + 86 -263.582480 0.395E-03 0.485065 0.329E-02 0.010591 0.510E-04 1581.8299 + 87 -263.582513 0.392E-03 0.485281 0.326E-02 0.010596 0.506E-04 1589.7725 + 89 -263.582415 0.390E-03 0.484463 0.324E-02 0.010584 0.503E-04 1595.6681 + 90 -263.582352 0.390E-03 0.483973 0.324E-02 0.010575 0.504E-04 1596.7643 + 91 -263.582393 0.388E-03 0.484410 0.323E-02 0.010578 0.500E-04 1605.1197 + 92 -263.582378 0.384E-03 0.484338 0.319E-02 0.010575 0.496E-04 1609.8683 + 93 -263.582406 0.381E-03 0.484644 0.317E-02 0.010578 0.491E-04 1616.1346 + 95 -263.582408 0.374E-03 0.484622 0.311E-02 0.010578 0.482E-04 1619.0741 + 96 -263.582427 0.369E-03 0.484692 0.307E-02 0.010582 0.477E-04 1624.7556 + 97 -263.582495 0.372E-03 0.485262 0.309E-02 0.010590 0.480E-04 1631.2382 + 98 -263.582504 0.368E-03 0.485249 0.306E-02 0.010593 0.476E-04 1634.5798 + 100 -263.582397 0.369E-03 0.484444 0.305E-02 0.010578 0.478E-04 1638.0609 + 101 -263.582379 0.366E-03 0.484290 0.302E-02 0.010575 0.474E-04 1643.7740 + 103 -263.582373 0.355E-03 0.484180 0.293E-02 0.010576 0.464E-04 1648.8264 + 104 -263.582357 0.352E-03 0.484075 0.290E-02 0.010573 0.460E-04 1657.0141 + 105 -263.582370 0.349E-03 0.484286 0.288E-02 0.010573 0.455E-04 1663.2123 + 106 -263.582424 0.350E-03 0.484642 0.287E-02 0.010581 0.458E-04 1664.3931 + 107 -263.582455 0.348E-03 0.484959 0.286E-02 0.010584 0.455E-04 1668.3205 + 109 -263.582424 0.342E-03 0.484624 0.282E-02 0.010582 0.447E-04 1671.6163 + 110 -263.582401 0.340E-03 0.484462 0.280E-02 0.010578 0.444E-04 1674.7489 + 111 -263.582394 0.337E-03 0.484401 0.278E-02 0.010577 0.440E-04 1680.6089 + 112 -263.582407 0.334E-03 0.484469 0.275E-02 0.010580 0.437E-04 1682.9789 + 113 -263.582415 0.330E-03 0.484555 0.272E-02 0.010581 0.432E-04 1688.5998 + 114 -263.582389 0.328E-03 0.484375 0.270E-02 0.010577 0.430E-04 1698.5502 + 115 -263.582365 0.326E-03 0.484158 0.268E-02 0.010574 0.427E-04 1699.7580 + 117 -263.582459 0.328E-03 0.484898 0.270E-02 0.010587 0.430E-04 1702.5005 + 118 -263.582435 0.326E-03 0.484690 0.268E-02 0.010584 0.427E-04 1706.2582 + 119 -263.582426 0.323E-03 0.484672 0.266E-02 0.010582 0.424E-04 1708.4335 + 120 -263.582421 0.321E-03 0.484583 0.264E-02 0.010582 0.420E-04 1714.9576 + 122 -263.582418 0.315E-03 0.484486 0.259E-02 0.010583 0.414E-04 1722.3817 + 123 -263.582446 0.314E-03 0.484697 0.258E-02 0.010587 0.412E-04 1728.9948 + 124 -263.582426 0.309E-03 0.484429 0.253E-02 0.010586 0.408E-04 1738.7861 + 125 -263.582430 0.306E-03 0.484476 0.251E-02 0.010586 0.404E-04 1744.2814 + 126 -263.582491 0.310E-03 0.484979 0.254E-02 0.010594 0.408E-04 1750.5725 + 127 -263.582496 0.308E-03 0.485058 0.252E-02 0.010594 0.404E-04 1752.6294 + 128 -263.582499 0.305E-03 0.485039 0.250E-02 0.010594 0.401E-04 1764.6807 + 131 -263.582562 0.302E-03 0.485375 0.246E-02 0.010605 0.399E-04 1770.4409 + 134 -263.582572 0.294E-03 0.485287 0.239E-02 0.010609 0.389E-04 1773.5666 + 135 -263.582570 0.292E-03 0.485244 0.238E-02 0.010609 0.386E-04 1776.9098 + 136 -263.582535 0.292E-03 0.484990 0.237E-02 0.010604 0.387E-04 1782.6572 + 137 -263.582582 0.294E-03 0.485481 0.241E-02 0.010609 0.386E-04 1792.5036 + 138 -263.582553 0.293E-03 0.485196 0.241E-02 0.010606 0.384E-04 1796.8118 + 140 -263.582583 0.290E-03 0.485470 0.238E-02 0.010609 0.380E-04 1798.5644 + 141 -263.582597 0.288E-03 0.485677 0.237E-02 0.010610 0.378E-04 1803.0505 + 142 -263.582613 0.286E-03 0.485806 0.236E-02 0.010611 0.375E-04 1807.1820 + 143 -263.582597 0.285E-03 0.485684 0.234E-02 0.010609 0.374E-04 1814.8172 + 144 -263.582573 0.284E-03 0.485458 0.234E-02 0.010607 0.372E-04 1818.6428 + 146 -263.582615 0.282E-03 0.485772 0.232E-02 0.010612 0.370E-04 1824.5598 + 147 -263.582559 0.286E-03 0.485304 0.235E-02 0.010605 0.374E-04 1830.4127 + 148 -263.582560 0.284E-03 0.485284 0.233E-02 0.010606 0.372E-04 1834.0899 + 149 -263.582560 0.282E-03 0.485332 0.232E-02 0.010605 0.369E-04 1839.2696 + 151 -263.582550 0.279E-03 0.485212 0.229E-02 0.010605 0.366E-04 1844.2801 + 152 -263.582547 0.277E-03 0.485167 0.227E-02 0.010605 0.363E-04 1851.9482 + 153 -263.582533 0.275E-03 0.485037 0.226E-02 0.010603 0.361E-04 1859.3436 + 154 -263.582545 0.274E-03 0.485132 0.225E-02 0.010605 0.359E-04 1864.5894 + 155 -263.582579 0.274E-03 0.485376 0.225E-02 0.010610 0.360E-04 1872.1436 + 156 -263.582573 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-263.582552 0.160E-03 0.485264 0.130E-02 0.010604 0.212E-04 2528.5477 + 425 -263.582572 0.160E-03 0.485412 0.130E-02 0.010606 0.212E-04 2530.7762 + 427 -263.582583 0.160E-03 0.485517 0.129E-02 0.010608 0.212E-04 2532.7503 + 428 -263.582593 0.160E-03 0.485591 0.129E-02 0.010609 0.212E-04 2535.0896 + 430 -263.582596 0.159E-03 0.485614 0.129E-02 0.010610 0.211E-04 2539.3669 + 432 -263.582606 0.158E-03 0.485728 0.128E-02 0.010610 0.210E-04 2542.0993 + 433 -263.582618 0.158E-03 0.485792 0.128E-02 0.010612 0.210E-04 2543.9119 + 434 -263.582601 0.159E-03 0.485662 0.129E-02 0.010610 0.211E-04 2545.0158 + 436 -263.582593 0.158E-03 0.485591 0.128E-02 0.010609 0.210E-04 2546.3000 + 437 -263.582594 0.158E-03 0.485608 0.128E-02 0.010609 0.210E-04 2548.6527 + 438 -263.582593 0.156E-03 0.485592 0.126E-02 0.010609 0.206E-04 2553.4077 + 440 -263.582586 0.155E-03 0.485534 0.126E-02 0.010608 0.205E-04 2554.9580 + 441 -263.582586 0.155E-03 0.485548 0.126E-02 0.010608 0.205E-04 2556.1180 + 442 -263.582601 0.155E-03 0.485664 0.126E-02 0.010610 0.205E-04 2558.1687 + 444 -263.582593 0.155E-03 0.485592 0.126E-02 0.010609 0.205E-04 2561.4048 + 446 -263.582590 0.154E-03 0.485543 0.125E-02 0.010609 0.204E-04 2563.5422 + 448 -263.582588 0.153E-03 0.485505 0.125E-02 0.010609 0.203E-04 2565.1522 + 450 -263.582573 0.154E-03 0.485393 0.125E-02 0.010607 0.204E-04 2567.5113 + 452 -263.582566 0.153E-03 0.485353 0.124E-02 0.010606 0.203E-04 2569.8390 + 453 -263.582555 0.153E-03 0.485252 0.125E-02 0.010605 0.203E-04 2571.0341 + 454 -263.582548 0.153E-03 0.485196 0.124E-02 0.010604 0.203E-04 2574.4776 + 455 -263.582550 0.153E-03 0.485220 0.124E-02 0.010604 0.202E-04 2576.7494 + 456 -263.582545 0.152E-03 0.485176 0.124E-02 0.010603 0.202E-04 2578.9765 + 459 -263.582538 0.152E-03 0.485101 0.123E-02 0.010603 0.201E-04 2581.6869 + 462 -263.582541 0.152E-03 0.485139 0.123E-02 0.010603 0.200E-04 2585.3058 + 463 -263.582536 0.151E-03 0.485110 0.123E-02 0.010602 0.200E-04 2587.5546 + 467 -263.582517 0.150E-03 0.484966 0.122E-02 0.010599 0.199E-04 2590.0472 + 469 -263.582520 0.150E-03 0.484995 0.122E-02 0.010600 0.198E-04 2591.1551 + 471 -263.582526 0.150E-03 0.485045 0.121E-02 0.010601 0.198E-04 2593.2044 + 473 -263.582517 0.149E-03 0.484978 0.121E-02 0.010599 0.197E-04 2595.7382 + 474 -263.582521 0.149E-03 0.485009 0.121E-02 0.010600 0.197E-04 2597.4458 + 475 -263.582518 0.148E-03 0.484966 0.121E-02 0.010600 0.196E-04 2599.6653 + 477 -263.582530 0.148E-03 0.485045 0.120E-02 0.010601 0.196E-04 2603.2215 + 480 -263.582537 0.149E-03 0.485092 0.121E-02 0.010602 0.197E-04 2604.8339 + 481 -263.582534 0.148E-03 0.485075 0.120E-02 0.010602 0.196E-04 2606.3070 + 482 -263.582536 0.148E-03 0.485069 0.120E-02 0.010603 0.196E-04 2607.8269 + 483 -263.582535 0.148E-03 0.485065 0.120E-02 0.010602 0.196E-04 2609.3157 + 484 -263.582531 0.147E-03 0.485054 0.120E-02 0.010602 0.195E-04 2610.7261 + 485 -263.582525 0.147E-03 0.485009 0.119E-02 0.010601 0.195E-04 2613.3417 + 487 -263.582534 0.147E-03 0.485102 0.119E-02 0.010602 0.194E-04 2615.7369 + 488 -263.582532 0.147E-03 0.485077 0.119E-02 0.010602 0.194E-04 2617.4559 + 489 -263.582542 0.147E-03 0.485128 0.119E-02 0.010604 0.195E-04 2619.8244 + 490 -263.582541 0.146E-03 0.485141 0.119E-02 0.010603 0.194E-04 2622.0700 + 492 -263.582524 0.146E-03 0.484999 0.119E-02 0.010601 0.194E-04 2628.4060 + 495 -263.582536 0.146E-03 0.485096 0.118E-02 0.010603 0.194E-04 2629.6533 + 496 -263.582508 0.143E-03 0.484941 0.117E-02 0.010598 0.188E-04 2631.2622 + 497 -263.582510 0.143E-03 0.484944 0.117E-02 0.010598 0.188E-04 2634.9483 + 501 -263.582515 0.142E-03 0.484975 0.116E-02 0.010599 0.187E-04 2636.3147 + 503 -263.582523 0.142E-03 0.485048 0.116E-02 0.010600 0.186E-04 2638.1642 + 505 -263.582514 0.142E-03 0.484966 0.116E-02 0.010599 0.186E-04 2639.5275 + 508 -263.582524 0.141E-03 0.485074 0.115E-02 0.010600 0.186E-04 2640.6017 + 510 -263.582521 0.140E-03 0.485049 0.115E-02 0.010600 0.185E-04 2642.3406 + 511 -263.582526 0.140E-03 0.485085 0.115E-02 0.010600 0.185E-04 2644.1177 + 513 -263.582524 0.140E-03 0.485077 0.114E-02 0.010600 0.184E-04 2645.6968 + 515 -263.582519 0.139E-03 0.485035 0.114E-02 0.010599 0.183E-04 2648.1551 + 516 -263.582537 0.140E-03 0.485168 0.114E-02 0.010601 0.185E-04 2650.3473 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.060196740577411E-002 + ------- + +.. >>>>> [ RES MEM : 4.428902 GB ] [ VIRT MEM : 14.208912 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9877.435279 s ] [ CPU TIME: 576477.537732 s ] <<<<< .. + +* Number of generators 1310716 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.428326 GB ] [ VIRT MEM : 14.209404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9877.466993 s ] [ CPU TIME: 576477.569314 s ] <<<<< .. + +* Number of selectors 1310716 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9204300861652888 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.51273091 +# PT2 -0.06981158 0.00013967 +# rPT2 -0.06907920 0.00013820 +# +# E+PT2 -263.58254249 0.00013967 +# E+rPT2 -263.58181012 0.00013820 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.501274924337675E-003 + E = -263.512730914524 + Variance = 0.485228823293536 +/- 1.139695957175846E-003 + PT norm = 0.102965855533638 +/- 8.940467306316563E-005 + PT2 = -6.981157851570632E-002 +/- 1.396702353131601E-004 + rPT2 = -6.907920305648463E-002 +/- 1.382049905084739E-004 + E+PT2 = -263.582542493040 +/- 1.396702353131601E-004 + E+rPT2 = -263.581810117581 +/- 1.382049905084739E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.59756516755 + Vee = 296.539162872513 + Vecp = 0.000000000000000E+000 + T = 263.294131160075 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0788 -263.61164825 + -0.0896 -263.61043336 + -0.1016 -263.61069414 + -0.1155 -263.61044860 + -0.1329 -263.60918602 + -0.1541 -263.60863871 + -0.1816 -263.60805238 + =========== =================== + +* Number of unique alpha determinants 222377 +* Number of unique beta determinants 222323 + +.. >>>>> [ RES MEM : 4.853298 GB ] [ VIRT MEM : 14.691601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10787.274635 s ] [ CPU TIME: 577860.482101 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) 4.839260764420033 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5127309145 0.004501 0.210E-02 + 1 -263.5251060276 0.004122 0.176E-03 + 2 -263.5253457711 0.004151 0.105E-04 + 3 -263.5253751258 0.004177 0.164E-05 + 4 -263.5253806500 0.004177 0.324E-06 + 5 -263.5253818069 0.004167 0.572E-07 + 6 -263.5253820277 0.004163 0.125E-07 + 7 -263.5253820722 0.004161 0.253E-08 + 8 -263.5253820807 0.004161 0.470E-09 + 9 -263.5253820823 0.004160 0.854E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.705433 GB ] [ VIRT MEM : 18.080402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19906.552368 s ] [ CPU TIME: 589016.990798 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.166454 GB ] [ VIRT MEM : 14.953926 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19906.793604 s ] [ CPU TIME: 589035.345547 s ] <<<<< .. + +* Energy of state 1 -263.5253820822948 +* S^2 of state 1 0.4160088177390150E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.120495 GB ] [ VIRT MEM : 14.924629 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19926.993590 s ] [ CPU TIME: 589240.258091 s ] <<<<< .. + +* Number of generators 2621438 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.749805 GB ] [ VIRT MEM : 14.574738 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19928.442595 s ] [ CPU TIME: 589347.861811 s ] <<<<< .. + +* Number of selectors 2621438 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -263.5253820822948 + +.. >>>>> [ RES MEM : 5.062630 GB ] [ VIRT MEM : 14.888710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19929.620496 s ] [ CPU TIME: 589458.640464 s ] <<<<< .. + +* Number of generators 2621438 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 5.062630 GB ] [ VIRT MEM : 14.888710 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19929.659757 s ] [ CPU TIME: 589458.679597 s ] <<<<< .. + +* Number of selectors 2621438 +* pt2_n_tasks_max 263 +* Number of tasks 2889090 +* Number of fragmented tasks 10664 +* Number of threads for PT2 128 +* Memory (Gb) 50.31359925962985 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.581685 0.283E-02 0.401361 0.199E-01 0.008309 0.425E-03 2158.7999 + 4 -263.583221 0.255E-02 0.413828 0.193E-01 0.008500 0.352E-03 2522.6887 + 5 -263.584106 0.215E-02 0.422077 0.173E-01 0.008606 0.286E-03 2847.4618 + 6 -263.583539 0.183E-02 0.417184 0.149E-01 0.008538 0.241E-03 3182.9546 + 7 -263.583823 0.156E-02 0.418127 0.126E-01 0.008593 0.209E-03 3422.1823 + 8 -263.584171 0.139E-02 0.421010 0.112E-01 0.008646 0.188E-03 3754.9687 + 9 -263.583919 0.125E-02 0.418889 0.101E-01 0.008618 0.167E-03 4037.0396 + 10 -263.583817 0.111E-02 0.417123 0.914E-02 0.008620 0.147E-03 4091.2418 + 11 -263.584288 0.111E-02 0.420564 0.897E-02 0.008685 0.148E-03 4139.1435 + 12 -263.584456 0.103E-02 0.421846 0.836E-02 0.008707 0.135E-03 4329.4901 + 13 -263.584837 0.102E-02 0.424063 0.798E-02 0.008773 0.141E-03 4388.2816 + 14 -263.584690 0.951E-03 0.423108 0.744E-02 0.008750 0.132E-03 4566.9233 + 15 -263.584717 0.884E-03 0.422985 0.688E-02 0.008763 0.124E-03 4657.4925 + 16 -263.584672 0.827E-03 0.422868 0.643E-02 0.008755 0.116E-03 4679.1158 + 17 -263.584683 0.777E-03 0.423196 0.604E-02 0.008752 0.109E-03 4722.0616 + 18 -263.584627 0.732E-03 0.422720 0.574E-02 0.008745 0.102E-03 4832.6477 + 19 -263.584827 0.721E-03 0.423729 0.552E-02 0.008781 0.103E-03 5031.4839 + 20 -263.585217 0.782E-03 0.426465 0.589E-02 0.008839 0.113E-03 5242.5695 + 21 -263.584884 0.817E-03 0.423720 0.625E-02 0.008796 0.115E-03 5272.0805 + 22 -263.584896 0.777E-03 0.423636 0.595E-02 0.008799 0.110E-03 5328.9318 + 23 -263.584811 0.747E-03 0.423009 0.572E-02 0.008789 0.106E-03 5391.0278 + 24 -263.585010 0.743E-03 0.424768 0.575E-02 0.008812 0.104E-03 5486.9994 + 25 -263.585532 0.887E-03 0.428457 0.660E-02 0.008886 0.126E-03 5534.8086 + 26 -263.585549 0.852E-03 0.428662 0.634E-02 0.008887 0.121E-03 5573.8738 + 27 -263.585617 0.822E-03 0.429323 0.614E-02 0.008894 0.116E-03 5775.2203 + 28 -263.585665 0.791E-03 0.429623 0.589E-02 0.008904 0.112E-03 5912.4624 + 29 -263.585651 0.765E-03 0.429560 0.569E-02 0.008900 0.109E-03 6059.6048 + 30 -263.585558 0.739E-03 0.428593 0.553E-02 0.008893 0.105E-03 6209.2339 + 31 -263.585646 0.719E-03 0.429319 0.540E-02 0.008905 0.102E-03 6253.2992 + 32 -263.585571 0.700E-03 0.428866 0.525E-02 0.008893 0.993E-04 6384.7411 + 33 -263.585761 0.705E-03 0.430200 0.526E-02 0.008920 0.100E-03 6439.2933 + 34 -263.585546 0.723E-03 0.428258 0.550E-02 0.008897 0.101E-03 6576.8770 + 35 -263.585708 0.720E-03 0.429750 0.554E-02 0.008913 0.994E-04 6625.7697 + 36 -263.585724 0.701E-03 0.430146 0.541E-02 0.008910 0.966E-04 6670.7408 + 37 -263.585707 0.682E-03 0.429913 0.527E-02 0.008909 0.940E-04 6711.9940 + 38 -263.585689 0.664E-03 0.429944 0.513E-02 0.008903 0.916E-04 6745.5879 + 39 -263.585823 0.661E-03 0.430498 0.504E-02 0.008930 0.924E-04 6808.1073 + 40 -263.585852 0.645E-03 0.430940 0.494E-02 0.008930 0.901E-04 6851.0073 + 41 -263.585789 0.632E-03 0.430264 0.486E-02 0.008925 0.880E-04 6955.2324 + 42 -263.585971 0.641E-03 0.431809 0.499E-02 0.008948 0.884E-04 7042.2814 + 43 -263.586000 0.627E-03 0.432031 0.487E-02 0.008952 0.864E-04 7152.8624 + 44 -263.585928 0.617E-03 0.431588 0.478E-02 0.008940 0.852E-04 7188.6723 + 45 -263.586066 0.617E-03 0.432496 0.476E-02 0.008962 0.854E-04 7232.1198 + 46 -263.586073 0.603E-03 0.432728 0.467E-02 0.008961 0.835E-04 7259.5288 + 47 -263.586103 0.591E-03 0.432783 0.456E-02 0.008969 0.821E-04 7331.6636 + 48 -263.586100 0.577E-03 0.432691 0.446E-02 0.008969 0.804E-04 7375.6321 + 49 -263.586170 0.568E-03 0.433076 0.437E-02 0.008982 0.795E-04 7432.7547 + 50 -263.586172 0.557E-03 0.433199 0.428E-02 0.008981 0.778E-04 7489.0348 + 51 -263.586079 0.559E-03 0.432458 0.431E-02 0.008969 0.778E-04 7537.7230 + 52 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0.008965 0.180E-04 14745.8565 + 654 -263.586091 0.137E-03 0.432881 0.113E-02 0.008966 0.180E-04 14747.5968 + 656 -263.586083 0.137E-03 0.432818 0.113E-02 0.008965 0.180E-04 14758.3977 + 657 -263.586090 0.137E-03 0.432864 0.113E-02 0.008966 0.180E-04 14769.2586 + 658 -263.586101 0.134E-03 0.432935 0.111E-02 0.008968 0.175E-04 14773.4098 + 659 -263.586098 0.134E-03 0.432902 0.110E-02 0.008967 0.175E-04 14776.5918 + 660 -263.586096 0.134E-03 0.432883 0.110E-02 0.008967 0.174E-04 14780.7218 + 661 -263.586092 0.134E-03 0.432841 0.110E-02 0.008967 0.174E-04 14792.9917 + 662 -263.586090 0.133E-03 0.432839 0.110E-02 0.008966 0.174E-04 14798.4701 + 663 -263.586085 0.133E-03 0.432790 0.110E-02 0.008966 0.174E-04 14804.0878 + 664 -263.586079 0.133E-03 0.432740 0.110E-02 0.008965 0.174E-04 14818.7019 + 667 -263.586090 0.133E-03 0.432806 0.110E-02 0.008967 0.174E-04 14820.7851 + 668 -263.586086 0.133E-03 0.432768 0.109E-02 0.008966 0.173E-04 14824.0407 + 669 -263.586092 0.133E-03 0.432813 0.109E-02 0.008967 0.173E-04 14835.9401 + 670 -263.586091 0.133E-03 0.432796 0.109E-02 0.008967 0.173E-04 14838.3292 + 671 -263.586099 0.133E-03 0.432855 0.109E-02 0.008968 0.173E-04 14840.9095 + 672 -263.586095 0.132E-03 0.432817 0.109E-02 0.008968 0.173E-04 14849.7394 + 674 -263.586096 0.132E-03 0.432838 0.109E-02 0.008968 0.173E-04 14853.8504 + 675 -263.586101 0.132E-03 0.432889 0.109E-02 0.008969 0.172E-04 14856.1331 + 676 -263.586096 0.132E-03 0.432842 0.109E-02 0.008968 0.172E-04 14864.1048 + 678 -263.586083 0.132E-03 0.432735 0.109E-02 0.008966 0.172E-04 14870.4470 + 679 -263.586082 0.132E-03 0.432735 0.109E-02 0.008966 0.172E-04 14881.9440 + 680 -263.586086 0.132E-03 0.432757 0.108E-02 0.008967 0.172E-04 14885.0493 + 681 -263.586089 0.131E-03 0.432790 0.108E-02 0.008967 0.172E-04 14894.5315 + 682 -263.586091 0.131E-03 0.432821 0.108E-02 0.008967 0.171E-04 14911.5949 + 683 -263.586091 0.131E-03 0.432830 0.108E-02 0.008967 0.171E-04 14913.0014 + 684 -263.586091 0.131E-03 0.432841 0.108E-02 0.008967 0.171E-04 14927.0997 + 685 -263.586092 0.131E-03 0.432857 0.108E-02 0.008967 0.171E-04 14932.0200 + 686 -263.586090 0.130E-03 0.432845 0.108E-02 0.008966 0.170E-04 14941.5148 + 688 -263.586084 0.130E-03 0.432784 0.107E-02 0.008966 0.170E-04 14942.6051 + 689 -263.586086 0.130E-03 0.432786 0.107E-02 0.008966 0.170E-04 14945.8486 + 690 -263.586087 0.130E-03 0.432797 0.107E-02 0.008967 0.169E-04 14950.4732 + 691 -263.586087 0.130E-03 0.432812 0.107E-02 0.008966 0.169E-04 14955.5456 + 693 -263.586093 0.129E-03 0.432852 0.107E-02 0.008967 0.169E-04 14960.2946 + 694 -263.586089 0.129E-03 0.432817 0.107E-02 0.008967 0.169E-04 14964.9424 + 695 -263.586091 0.129E-03 0.432842 0.106E-02 0.008967 0.168E-04 14970.9451 + 696 -263.586087 0.129E-03 0.432806 0.106E-02 0.008966 0.168E-04 14974.2113 + 697 -263.586091 0.129E-03 0.432837 0.106E-02 0.008967 0.168E-04 14975.3102 + 698 -263.586091 0.129E-03 0.432844 0.106E-02 0.008967 0.168E-04 14986.7297 + 700 -263.586083 0.128E-03 0.432781 0.106E-02 0.008966 0.168E-04 14991.1541 + 701 -263.586076 0.128E-03 0.432737 0.106E-02 0.008965 0.168E-04 14994.5392 + 702 -263.586067 0.128E-03 0.432661 0.106E-02 0.008964 0.168E-04 15001.7214 + 705 -263.586071 0.128E-03 0.432711 0.106E-02 0.008964 0.168E-04 15004.4058 + 706 -263.586080 0.128E-03 0.432785 0.106E-02 0.008965 0.168E-04 15007.5986 + 707 -263.586076 0.128E-03 0.432750 0.106E-02 0.008965 0.167E-04 15016.7132 + 708 -263.586077 0.128E-03 0.432778 0.106E-02 0.008965 0.167E-04 15018.5815 + 709 -263.586084 0.128E-03 0.432823 0.106E-02 0.008965 0.167E-04 15032.3787 + 710 -263.586084 0.128E-03 0.432836 0.106E-02 0.008965 0.167E-04 15040.7905 + 711 -263.586084 0.128E-03 0.432833 0.106E-02 0.008965 0.167E-04 15047.5515 + 713 -263.586075 0.128E-03 0.432758 0.105E-02 0.008964 0.167E-04 15063.5210 + 716 -263.586080 0.126E-03 0.432787 0.104E-02 0.008965 0.163E-04 15065.1348 + 717 -263.586088 0.126E-03 0.432843 0.104E-02 0.008966 0.164E-04 15069.2082 + 718 -263.586095 0.126E-03 0.432904 0.104E-02 0.008967 0.163E-04 15081.4659 + 719 -263.586093 0.126E-03 0.432891 0.104E-02 0.008967 0.163E-04 15093.2004 + 720 -263.586092 0.125E-03 0.432891 0.104E-02 0.008966 0.163E-04 15098.7859 + 722 -263.586082 0.125E-03 0.432802 0.104E-02 0.008965 0.163E-04 15108.0388 + 724 -263.586079 0.125E-03 0.432780 0.104E-02 0.008965 0.163E-04 15109.3736 + 725 -263.586072 0.125E-03 0.432726 0.104E-02 0.008964 0.163E-04 15112.7563 + 726 -263.586075 0.125E-03 0.432751 0.104E-02 0.008964 0.162E-04 15123.6167 + 730 -263.586067 0.125E-03 0.432693 0.103E-02 0.008963 0.162E-04 15127.3373 + 731 -263.586070 0.125E-03 0.432710 0.103E-02 0.008963 0.162E-04 15130.7122 + 732 -263.586069 0.125E-03 0.432695 0.103E-02 0.008963 0.162E-04 15131.8309 + 733 -263.586061 0.125E-03 0.432639 0.103E-02 0.008962 0.162E-04 15139.2076 + 734 -263.586060 0.124E-03 0.432625 0.103E-02 0.008962 0.162E-04 15143.8095 + 735 -263.586064 0.124E-03 0.432659 0.103E-02 0.008963 0.162E-04 15153.5218 + 737 -263.586060 0.124E-03 0.432630 0.103E-02 0.008962 0.161E-04 15156.9754 + 738 -263.586057 0.124E-03 0.432607 0.103E-02 0.008962 0.161E-04 15161.0789 + 739 -263.586063 0.124E-03 0.432650 0.103E-02 0.008962 0.161E-04 15170.4295 + 741 -263.586057 0.124E-03 0.432610 0.102E-02 0.008962 0.161E-04 15179.4658 + 742 -263.586053 0.123E-03 0.432574 0.102E-02 0.008961 0.160E-04 15184.8288 + 743 -263.586050 0.123E-03 0.432537 0.102E-02 0.008961 0.160E-04 15188.5736 + 744 -263.586051 0.123E-03 0.432544 0.102E-02 0.008961 0.160E-04 15193.9063 + 745 -263.586055 0.123E-03 0.432583 0.102E-02 0.008962 0.160E-04 15200.4692 + 746 -263.586061 0.123E-03 0.432638 0.102E-02 0.008962 0.160E-04 15209.7975 + 747 -263.586060 0.123E-03 0.432630 0.102E-02 0.008962 0.160E-04 15222.3040 + 748 -263.586062 0.123E-03 0.432629 0.102E-02 0.008963 0.160E-04 15232.9401 + 752 -263.586081 0.123E-03 0.432789 0.102E-02 0.008965 0.159E-04 15235.7860 + 753 -263.586076 0.123E-03 0.432754 0.102E-02 0.008964 0.159E-04 15237.6642 + 754 -263.586087 0.123E-03 0.432852 0.102E-02 0.008966 0.160E-04 15239.6690 + 755 -263.586086 0.123E-03 0.432837 0.102E-02 0.008965 0.159E-04 15242.3571 + 756 -263.586080 0.123E-03 0.432786 0.102E-02 0.008965 0.159E-04 15247.7334 + 757 -263.586080 0.123E-03 0.432776 0.102E-02 0.008965 0.159E-04 15249.1197 + 758 -263.586078 0.122E-03 0.432769 0.101E-02 0.008965 0.159E-04 15253.0276 + 759 -263.586075 0.122E-03 0.432745 0.101E-02 0.008964 0.159E-04 15257.9893 + 760 -263.586078 0.122E-03 0.432770 0.101E-02 0.008965 0.159E-04 15265.9181 + 761 -263.586077 0.122E-03 0.432756 0.101E-02 0.008965 0.158E-04 15271.1892 + 762 -263.586078 0.122E-03 0.432774 0.101E-02 0.008965 0.158E-04 15283.1373 + 764 -263.586085 0.122E-03 0.432816 0.101E-02 0.008966 0.158E-04 15284.6220 + 766 -263.586072 0.121E-03 0.432715 0.101E-02 0.008964 0.156E-04 15292.1724 + 767 -263.586067 0.121E-03 0.432671 0.101E-02 0.008963 0.156E-04 15296.7677 + 768 -263.586072 0.121E-03 0.432704 0.100E-02 0.008964 0.156E-04 15301.1569 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.963840528014529E-003 + ------- + +.. >>>>> [ RES MEM : 5.550194 GB ] [ VIRT MEM : 15.416149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35242.434870 s ] [ CPU TIME: 2542861.922734 s ] <<<<< .. + +* Number of generators 2621438 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.551056 GB ] [ VIRT MEM : 15.417126 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35242.498527 s ] [ CPU TIME: 2542861.985707 s ] <<<<< .. + +* Number of selectors 2621438 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9310108107871137 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.52538208 +# PT2 -0.06068944 0.00012076 +# rPT2 -0.06015026 0.00011969 +# +# E+PT2 -263.58607152 0.00012076 +# E+rPT2 -263.58553235 0.00011969 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 4.160088177390150E-003 + E = -263.525382082295 + Variance = 0.432704427376858 +/- 1.004563020718108E-003 + PT norm = 9.467756084740739E-002 +/- 8.243834676330771E-005 + PT2 = -6.068944037532405E-002 +/- 1.207609895460738E-004 + rPT2 = -6.015026300998442E-002 +/- 1.196881242868691E-004 + E+PT2 = -263.586071522670 +/- 1.207609895460738E-004 + E+rPT2 = -263.585532345305 +/- 1.196881242868691E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.60722245811 + Vee = 296.512316727335 + Vecp = 0.000000000000000E+000 + T = 263.317983428042 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0691 -263.61060732 + -0.0788 -263.61110920 + -0.0896 -263.61060819 + -0.1016 -263.61072246 + -0.1155 -263.61054194 + -0.1329 -263.60957702 + -0.1541 -263.60905574 + =========== =================== + +* Number of unique alpha determinants 376970 +* Number of unique beta determinants 376758 + +.. >>>>> [ RES MEM : 6.447536 GB ] [ VIRT MEM : 16.415279 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38055.981021 s ] [ CPU TIME: 2546421.150454 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) 9.322584223002195 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5253820823 0.004160 0.185E-02 + 1 -263.5367086811 0.003755 0.145E-03 + 2 -263.5369260468 0.003781 0.102E-04 + 3 -263.5369540856 0.003792 0.160E-05 + 4 -263.5369595580 0.003788 0.327E-06 + 5 -263.5369607819 0.003777 0.639E-07 + 6 -263.5369610314 0.003771 0.158E-07 + 7 -263.5369610881 0.003770 0.353E-08 + 8 -263.5369611010 0.003769 0.794E-09 + 9 -263.5369611037 0.003768 0.157E-09 + 10 -263.5369611042 0.003768 0.303E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.415390 GB ] [ VIRT MEM : 22.239365 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72099.599107 s ] [ CPU TIME: 2585014.659947 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.946751 GB ] [ VIRT MEM : 15.831146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72100.119125 s ] [ CPU TIME: 2585030.267963 s ] <<<<< .. + +* Energy of state 1 -263.5369611042183 +* S^2 of state 1 0.3768300236424323E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.931023 GB ] [ VIRT MEM : 15.831146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72132.954221 s ] [ CPU TIME: 2585294.416630 s ] <<<<< .. + +* Number of generators 5242876 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.117203 GB ] [ VIRT MEM : 16.108219 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72135.533025 s ] [ CPU TIME: 2585413.726248 s ] <<<<< .. + +* Number of selectors 5242876 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -263.5369611042183 + +.. >>>>> [ RES MEM : 6.722824 GB ] [ VIRT MEM : 16.693668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72138.064194 s ] [ CPU TIME: 2585636.764726 s ] <<<<< .. + +* Number of generators 5242876 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 6.722824 GB ] [ VIRT MEM : 16.693668 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72138.142863 s ] [ CPU TIME: 2585636.843238 s ] <<<<< .. + +* Number of selectors 5242876 +* pt2_n_tasks_max 525 +* Number of tasks 5695376 +* Number of fragmented tasks 11296 +* Number of threads for PT2 128 +* Memory (Gb) 58.56300031587482 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.588361 0.425E-02 0.373279 0.321E-01 0.007438 0.568E-03 5581.5047 + 4 -263.587854 0.290E-02 0.369347 0.219E-01 0.007367 0.389E-03 6556.7184 + 5 -263.587884 0.220E-02 0.370780 0.167E-01 0.007356 0.294E-03 7391.3110 + 6 -263.587674 0.178E-02 0.368296 0.136E-01 0.007346 0.238E-03 8319.1793 + 7 -263.587116 0.160E-02 0.363383 0.125E-01 0.007275 0.213E-03 8975.7862 + 8 -263.588476 0.197E-02 0.375425 0.165E-01 0.007428 0.242E-03 9900.4669 + 9 -263.588529 0.174E-02 0.376160 0.145E-01 0.007431 0.213E-03 10640.8541 + 10 -263.588491 0.155E-02 0.376213 0.130E-01 0.007422 0.189E-03 10908.2787 + 11 -263.589059 0.152E-02 0.380851 0.127E-01 0.007492 0.186E-03 11035.0664 + 12 -263.588661 0.144E-02 0.377768 0.120E-01 0.007440 0.177E-03 11401.5855 + 13 -263.588527 0.133E-02 0.378385 0.110E-01 0.007402 0.167E-03 11536.4177 + 14 -263.588298 0.125E-02 0.375724 0.105E-01 0.007386 0.156E-03 12042.4334 + 15 -263.588695 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0.387477 0.920E-03 0.007583 0.136E-04 41308.6900 + 1163 -263.589811 0.108E-03 0.387480 0.919E-03 0.007583 0.136E-04 41324.2154 + 1164 -263.589813 0.108E-03 0.387499 0.918E-03 0.007583 0.136E-04 41327.8942 + 1165 -263.589809 0.108E-03 0.387473 0.918E-03 0.007582 0.136E-04 41350.4555 + 1167 -263.589810 0.107E-03 0.387486 0.916E-03 0.007582 0.136E-04 41357.8413 + 1168 -263.589809 0.107E-03 0.387479 0.916E-03 0.007582 0.136E-04 41363.0588 + 1169 -263.589806 0.107E-03 0.387450 0.915E-03 0.007582 0.136E-04 41377.5544 + 1171 -263.589799 0.107E-03 0.387388 0.915E-03 0.007581 0.136E-04 41387.8749 + 1173 -263.589783 0.105E-03 0.387239 0.897E-03 0.007579 0.132E-04 41394.9699 + 1174 -263.589788 0.105E-03 0.387280 0.897E-03 0.007580 0.132E-04 41404.5295 + 1175 -263.589783 0.105E-03 0.387239 0.897E-03 0.007579 0.132E-04 41406.0027 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.579271568026126E-003 + ------- + +.. >>>>> [ RES MEM : 7.832947 GB ] [ VIRT MEM : 17.822418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113568.272280 s ] [ CPU TIME: 7869337.824702 s ] <<<<< .. + +* Number of generators 5242876 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.910950 GB ] [ VIRT MEM : 17.901527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113568.388662 s ] [ CPU TIME: 7869337.940332 s ] <<<<< .. + +* Number of selectors 5242876 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9401363233735087 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.53696110 +# PT2 -0.05282193 0.00010490 +# rPT2 -0.05242459 0.00010411 +# +# E+PT2 -263.58978304 0.00010490 +# E+rPT2 -263.58938570 0.00010411 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.768300236424323E-003 + E = -263.536961104218 + Variance = 0.387239498061084 +/- 8.971260141695421E-004 + PT norm = 8.705901198627358E-002 +/- 7.600562465106731E-005 + PT2 = -5.282193113379332E-002 +/- 1.048968091038874E-004 + rPT2 = -5.242459092235015E-002 +/- 1.041077482078841E-004 + E+PT2 = -263.589783035352 +/- 1.048968091038874E-004 + E+rPT2 = -263.589385695141 +/- 1.041077482078841E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.61828795672 + Vee = 296.488725043625 + Vecp = 0.000000000000000E+000 + T = 263.341061588430 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0602 -263.61553362 + -0.0691 -263.61305936 + -0.0788 -263.61241112 + -0.0896 -263.61166387 + -0.1016 -263.61145867 + -0.1155 -263.61114701 + -0.1329 -263.61026292 + =========== =================== + +* Number of unique alpha determinants 638634 +* Number of unique beta determinants 638664 + +.. >>>>> [ RES MEM : 9.853016 GB ] [ VIRT MEM : 20.016872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125054.546300 s ] [ CPU TIME: 7882234.588841 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) 18.03994876518846 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5369611042 0.003768 0.163E-02 + 1 -263.5473009724 0.003334 0.154E-03 + 2 -263.5475170701 0.003362 0.123E-04 + 3 -263.5475474217 0.003383 0.155E-05 + 4 -263.5475532379 0.003379 0.355E-06 + 5 -263.5475547088 0.003372 0.841E-07 + 6 -263.5475550406 0.003367 0.205E-07 + 7 -263.5475551261 0.003366 0.579E-08 + 8 -263.5475551479 0.003365 0.143E-08 + 9 -263.5475551535 0.003364 0.353E-09 + 10 -263.5475551548 0.003364 0.800E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.936176 GB ] [ VIRT MEM : 31.829655 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169298.574867 s ] [ CPU TIME: 7932725.245306 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.998703 GB ] [ VIRT MEM : 19.015186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169299.773338 s ] [ CPU TIME: 7932729.684999 s ] <<<<< .. + +* Energy of state 1 -263.5475551547548 +* S^2 of state 1 0.3364337174796352E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 8.979572 GB ] [ VIRT MEM : 19.005417 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169369.659108 s ] [ CPU TIME: 7933208.947866 s ] <<<<< .. + +* Number of generators 10485740 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.221920 GB ] [ VIRT MEM : 19.603432 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169375.203111 s ] [ CPU TIME: 7933374.685419 s ] <<<<< .. + +* Number of selectors 10485740 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5475551547548 + +.. >>>>> [ RES MEM : 10.628468 GB ] [ VIRT MEM : 21.014404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169382.034963 s ] [ CPU TIME: 7933983.840104 s ] <<<<< .. + +* Number of generators 10485740 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 10.628468 GB ] [ VIRT MEM : 21.014404 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 169382.173401 s ] [ CPU TIME: 7933983.978411 s ] <<<<< .. + +* Number of selectors 10485740 +* pt2_n_tasks_max 870 +* Number of tasks 11176223 +* Number of fragmented tasks 11955 +* Number of threads for PT2 128 +* Memory (Gb) 59.15755902901292 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.593578 0.785E-03 0.347507 0.900E-02 0.006419 0.922E-04 1060.7587 + 4 -263.592616 0.118E-02 0.337457 0.126E-01 0.006325 0.120E-03 1239.9276 + 5 -263.591779 0.126E-02 0.330169 0.123E-01 0.006229 0.137E-03 1410.1160 + 6 -263.591681 0.102E-02 0.329765 0.987E-02 0.006208 0.113E-03 1574.7374 + 7 -263.591055 0.108E-02 0.324595 0.987E-02 0.006130 0.125E-03 1677.9704 + 8 -263.590579 0.105E-02 0.320247 0.961E-02 0.006075 0.121E-03 1837.6158 + 9 -263.591538 0.136E-02 0.328627 0.121E-01 0.006185 0.156E-03 1991.8608 + 10 -263.592361 0.148E-02 0.335384 0.129E-01 0.006287 0.174E-03 2026.8370 + 11 -263.592190 0.135E-02 0.333493 0.118E-01 0.006275 0.157E-03 2048.8205 + 12 -263.592595 0.129E-02 0.336996 0.113E-01 0.006324 0.153E-03 2136.8235 + 13 -263.592320 0.122E-02 0.335223 0.105E-01 0.006283 0.146E-03 2167.4912 + 14 -263.592791 0.122E-02 0.339826 0.108E-01 0.006328 0.143E-03 2245.2431 + 15 -263.592466 0.119E-02 0.336480 0.106E-01 0.006299 0.136E-03 2312.1128 + 16 -263.592436 0.111E-02 0.336422 0.988E-02 0.006290 0.128E-03 2317.2313 + 17 -263.592924 0.115E-02 0.340820 0.103E-01 0.006350 0.134E-03 2341.0902 + 18 -263.592831 0.109E-02 0.339724 0.976E-02 0.006343 0.127E-03 2397.7282 + 19 -263.592875 0.103E-02 0.340249 0.924E-02 0.006344 0.120E-03 2518.4571 + 20 -263.592853 0.971E-03 0.339733 0.872E-02 0.006346 0.113E-03 2625.4009 + 21 -263.592869 0.923E-03 0.340081 0.830E-02 0.006344 0.108E-03 2639.5683 + 22 -263.592944 0.883E-03 0.340893 0.795E-02 0.006351 0.103E-03 2685.4943 + 23 -263.593155 0.865E-03 0.342853 0.780E-02 0.006375 0.100E-03 2720.4883 + 24 -263.592866 0.877E-03 0.340106 0.797E-02 0.006345 0.101E-03 2798.8185 + 25 -263.592664 0.866E-03 0.338384 0.783E-02 0.006319 0.100E-03 2822.3699 + 26 -263.592846 0.851E-03 0.339725 0.764E-02 0.006345 0.995E-04 2845.3796 + 27 -263.592650 0.845E-03 0.338420 0.746E-02 0.006315 0.101E-03 2957.4369 + 28 -263.592732 0.818E-03 0.338899 0.721E-02 0.006328 0.985E-04 3049.4908 + 29 -263.592849 0.797E-03 0.339901 0.700E-02 0.006341 0.961E-04 3131.6714 + 30 -263.592811 0.771E-03 0.339420 0.678E-02 0.006339 0.928E-04 3205.1369 + 31 -263.592893 0.748E-03 0.339931 0.655E-02 0.006353 0.908E-04 3230.6063 + 32 -263.592866 0.724E-03 0.339499 0.635E-02 0.006352 0.879E-04 3290.0631 + 33 -263.592806 0.705E-03 0.339069 0.619E-02 0.006345 0.855E-04 3323.8229 + 34 -263.592777 0.685E-03 0.339197 0.601E-02 0.006336 0.833E-04 3391.4692 + 35 -263.592657 0.677E-03 0.338318 0.591E-02 0.006319 0.828E-04 3433.6343 + 36 -263.592614 0.659E-03 0.337846 0.576E-02 0.006316 0.805E-04 3442.0195 + 37 -263.592635 0.642E-03 0.337983 0.561E-02 0.006320 0.785E-04 3465.9282 + 38 -263.592549 0.631E-03 0.337289 0.550E-02 0.006309 0.772E-04 3487.5395 + 39 -263.592598 0.617E-03 0.338071 0.543E-02 0.006309 0.751E-04 3510.9474 + 40 -263.592442 0.621E-03 0.336651 0.548E-02 0.006291 0.753E-04 3527.9866 + 41 -263.592447 0.606E-03 0.336648 0.534E-02 0.006292 0.735E-04 3581.5016 + 42 -263.592777 0.681E-03 0.339454 0.592E-02 0.006330 0.826E-04 3632.4488 + 43 -263.592725 0.667E-03 0.339030 0.579E-02 0.006323 0.810E-04 3698.3918 + 44 -263.592800 0.656E-03 0.339491 0.568E-02 0.006334 0.800E-04 3707.2320 + 45 -263.592693 0.649E-03 0.338636 0.560E-02 0.006321 0.793E-04 3748.6549 + 46 -263.592643 0.637E-03 0.338335 0.549E-02 0.006313 0.779E-04 3758.9520 + 47 -263.592703 0.626E-03 0.339123 0.540E-02 0.006315 0.766E-04 3799.7111 + 48 -263.592885 0.639E-03 0.340799 0.555E-02 0.006335 0.777E-04 3816.5046 + 49 -263.592849 0.627E-03 0.340460 0.544E-02 0.006331 0.762E-04 3852.7241 + 50 -263.592850 0.613E-03 0.340308 0.531E-02 0.006333 0.748E-04 3879.9047 + 51 -263.592886 0.602E-03 0.340668 0.522E-02 0.006337 0.734E-04 3894.3139 + 52 -263.592878 0.590E-03 0.340514 0.512E-02 0.006337 0.719E-04 3911.6264 + 53 -263.592800 0.584E-03 0.340015 0.505E-02 0.006325 0.716E-04 3924.5455 + 54 -263.592859 0.579E-03 0.340615 0.501E-02 0.006331 0.708E-04 3945.5758 + 55 -263.592977 0.580E-03 0.341515 0.500E-02 0.006347 0.714E-04 3961.5765 + 56 -263.592937 0.571E-03 0.341289 0.492E-02 0.006341 0.704E-04 3970.8105 + 57 -263.592856 0.567E-03 0.340584 0.488E-02 0.006331 0.698E-04 3974.1629 + 58 -263.592771 0.564E-03 0.339746 0.487E-02 0.006323 0.691E-04 3997.2889 + 60 -263.592708 0.549E-03 0.339110 0.474E-02 0.006317 0.675E-04 4024.5969 + 62 -263.592813 0.537E-03 0.339967 0.465E-02 0.006331 0.660E-04 4032.1616 + 63 -263.592864 0.531E-03 0.340315 0.458E-02 0.006339 0.653E-04 4063.0848 + 65 -263.592808 0.517E-03 0.340085 0.445E-02 0.006328 0.640E-04 4076.8450 + 67 -263.592822 0.525E-03 0.340150 0.452E-02 0.006330 0.646E-04 4083.4969 + 68 -263.592922 0.527E-03 0.340927 0.452E-02 0.006343 0.650E-04 4100.2511 + 69 -263.593036 0.532E-03 0.341987 0.458E-02 0.006356 0.653E-04 4125.2239 + 70 -263.593012 0.525E-03 0.341626 0.453E-02 0.006356 0.644E-04 4128.8933 + 71 -263.593035 0.517E-03 0.341745 0.447E-02 0.006359 0.635E-04 4151.0376 + 73 -263.592924 0.512E-03 0.340746 0.442E-02 0.006347 0.626E-04 4167.6798 + 74 -263.592890 0.506E-03 0.340540 0.437E-02 0.006342 0.620E-04 4186.6896 + 75 -263.592904 0.499E-03 0.340661 0.431E-02 0.006343 0.612E-04 4202.1464 + 77 -263.592744 0.500E-03 0.339323 0.430E-02 0.006324 0.614E-04 4231.2254 + 78 -263.592618 0.509E-03 0.338213 0.439E-02 0.006309 0.624E-04 4253.5358 + 80 -263.592639 0.501E-03 0.338514 0.432E-02 0.006310 0.613E-04 4284.9844 + 81 -263.592699 0.498E-03 0.339073 0.430E-02 0.006316 0.610E-04 4288.7902 + 82 -263.592698 0.492E-03 0.339010 0.425E-02 0.006317 0.602E-04 4304.2120 + 84 -263.592588 0.487E-03 0.338028 0.420E-02 0.006305 0.595E-04 4324.9669 + 85 -263.592546 0.483E-03 0.337561 0.419E-02 0.006301 0.587E-04 4342.1390 + 86 -263.592532 0.478E-03 0.337648 0.414E-02 0.006296 0.582E-04 4354.8778 + 87 -263.592567 0.473E-03 0.338028 0.411E-02 0.006300 0.576E-04 4376.8009 + 89 -263.592497 0.466E-03 0.337400 0.405E-02 0.006291 0.568E-04 4394.9933 + 90 -263.592492 0.461E-03 0.337315 0.400E-02 0.006291 0.562E-04 4402.2051 + 91 -263.592570 0.462E-03 0.337872 0.400E-02 0.006302 0.566E-04 4428.0065 + 92 -263.592533 0.459E-03 0.337436 0.398E-02 0.006300 0.560E-04 4438.6415 + 93 -263.592526 0.455E-03 0.337280 0.395E-02 0.006300 0.555E-04 4454.5620 + 94 -263.592477 0.453E-03 0.336875 0.393E-02 0.006294 0.552E-04 4459.0294 + 96 -263.592515 0.444E-03 0.337276 0.386E-02 0.006298 0.542E-04 4481.3217 + 97 -263.592540 0.440E-03 0.337430 0.382E-02 0.006301 0.537E-04 4500.4113 + 98 -263.592508 0.437E-03 0.337228 0.379E-02 0.006296 0.534E-04 4511.1018 + 100 -263.592534 0.432E-03 0.337655 0.376E-02 0.006297 0.527E-04 4526.9142 + 101 -263.592488 0.430E-03 0.337278 0.374E-02 0.006291 0.525E-04 4531.8798 + 103 -263.592443 0.423E-03 0.336865 0.368E-02 0.006286 0.516E-04 4552.9645 + 104 -263.592448 0.419E-03 0.336951 0.364E-02 0.006286 0.511E-04 4584.0746 + 105 -263.592460 0.415E-03 0.337039 0.361E-02 0.006288 0.506E-04 4593.8864 + 107 -263.592544 0.412E-03 0.337823 0.359E-02 0.006297 0.501E-04 4603.6900 + 109 -263.592545 0.404E-03 0.337780 0.353E-02 0.006298 0.493E-04 4615.0923 + 110 -263.592613 0.406E-03 0.338363 0.354E-02 0.006307 0.495E-04 4637.0069 + 111 -263.592616 0.403E-03 0.338370 0.351E-02 0.006307 0.491E-04 4652.4267 + 112 -263.592700 0.408E-03 0.339094 0.355E-02 0.006317 0.496E-04 4654.8080 + 113 -263.592657 0.406E-03 0.338847 0.352E-02 0.006309 0.497E-04 4668.3965 + 114 -263.592661 0.402E-03 0.338890 0.349E-02 0.006310 0.493E-04 4694.6362 + 115 -263.592627 0.400E-03 0.338683 0.347E-02 0.006304 0.492E-04 4705.8811 + 117 -263.592616 0.394E-03 0.338550 0.341E-02 0.006303 0.484E-04 4708.3186 + 118 -263.592599 0.391E-03 0.338400 0.338E-02 0.006301 0.480E-04 4723.1570 + 120 -263.592576 0.384E-03 0.338265 0.333E-02 0.006298 0.473E-04 4750.0002 + 122 -263.592621 0.390E-03 0.338728 0.337E-02 0.006301 0.478E-04 4768.6255 + 123 -263.592643 0.387E-03 0.338952 0.335E-02 0.006303 0.475E-04 4788.9668 + 124 -263.592677 0.384E-03 0.339320 0.333E-02 0.006306 0.471E-04 4808.8493 + 125 -263.592713 0.383E-03 0.339645 0.332E-02 0.006310 0.469E-04 4826.6212 + 126 -263.592651 0.385E-03 0.339159 0.333E-02 0.006302 0.473E-04 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1596 -263.593142 0.908E-04 0.343485 0.800E-03 0.006359 0.111E-04 9600.5381 + 1616 -263.593135 0.902E-04 0.343445 0.795E-03 0.006358 0.110E-04 9603.1067 + 1626 -263.593133 0.897E-04 0.343447 0.791E-03 0.006357 0.109E-04 9604.9228 + 1628 -263.593131 0.897E-04 0.343420 0.790E-03 0.006357 0.109E-04 9606.3478 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.357374241901459E-003 + ------- + +.. >>>>> [ RES MEM : 11.007484 GB ] [ VIRT MEM : 21.546539 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179032.319861 s ] [ CPU TIME: 9158189.354531 s ] <<<<< .. + +* Number of generators 10485740 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 11.005085 GB ] [ VIRT MEM : 21.544552 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179032.564049 s ] [ CPU TIME: 9158189.597938 s ] <<<<< .. + +* Number of selectors 10485740 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9484842007764850 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.54755515 +# PT2 -0.04558036 0.00008950 +# rPT2 -0.04529242 0.00008894 +# +# E+PT2 -263.59313552 0.00008950 +# E+rPT2 -263.59284758 0.00008894 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.364337174796352E-003 + E = -263.547555154755 + Variance = 0.343488234788729 +/- 7.893501635958099E-004 + PT norm = 7.973314393589066E-002 +/- 6.847128563573712E-005 + PT2 = -4.558036251990462E-002 +/- 8.950373570271040E-005 + rPT2 = -4.529242164518418E-002 +/- 8.893832150843472E-005 + E+PT2 = -263.593135517275 +/- 8.950373570271040E-005 + E+rPT2 = -263.592847576400 +/- 8.893832150843472E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.62741484676 + Vee = 296.466026421274 + Vecp = 0.000000000000000E+000 + T = 263.362293050289 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0524 -263.61483205 + -0.0602 -263.61516844 + -0.0691 -263.61386174 + -0.0788 -263.61318246 + -0.0896 -263.61244868 + -0.1016 -263.61211354 + -0.1155 -263.61173582 + =========== =================== + +* Number of unique alpha determinants 1092984 +* Number of unique beta determinants 1092794 + +.. >>>>> [ RES MEM : 14.465645 GB ] [ VIRT MEM : 24.945423 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179632.868862 s ] [ CPU TIME: 9161818.921988 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 35.11214447394013 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5475551547 0.003364 0.143E-02 + 1 -263.5569142312 0.002905 0.114E-03 + 2 -263.5571092165 0.002922 0.867E-05 + 3 -263.5571350281 0.002943 0.148E-05 + 4 -263.5571405768 0.002944 0.399E-06 + 5 -263.5571419693 0.002938 0.828E-07 + 6 -263.5571422949 0.002935 0.227E-07 + 7 -263.5571423812 0.002935 0.576E-08 + 8 -263.5571424044 0.002934 0.181E-08 + 9 -263.5571424109 0.002934 0.475E-09 + 10 -263.5571424128 0.002934 0.134E-09 + 11 -263.5571424133 0.002934 0.334E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 37.282337 GB ] [ VIRT MEM : 50.558731 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183885.398305 s ] [ CPU TIME: 9178251.435883 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.313599 GB ] [ VIRT MEM : 24.775021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 183888.046058 s ] [ CPU TIME: 9178254.055966 s ] <<<<< .. + +* Energy of state 1 -263.5571424132982 +* S^2 of state 1 0.2934116322372235E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 14.306019 GB ] [ VIRT MEM : 24.775021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184024.714822 s ] [ CPU TIME: 9179191.111621 s ] <<<<< .. + +* Number of generators 20971486 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.339401 GB ] [ VIRT MEM : 25.029095 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184037.111571 s ] [ CPU TIME: 9179456.863513 s ] <<<<< .. + +* Number of selectors 20971486 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5571424132982 + +.. >>>>> [ RES MEM : 17.416603 GB ] [ VIRT MEM : 28.019794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184050.670530 s ] [ CPU TIME: 9180494.711853 s ] <<<<< .. + +* Number of generators 20971486 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 17.416603 GB ] [ VIRT MEM : 28.019794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 184051.120430 s ] [ CPU TIME: 9180495.161499 s ] <<<<< .. + +* Number of selectors 20971486 +* pt2_n_tasks_max 870 +* Number of tasks 21679662 +* Number of fragmented tasks 12677 +* Number of threads for PT2 128 +* Memory (Gb) 60.30091792054474 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.594259 0.470E-03 0.290801 0.319E-02 0.005005 0.858E-04 2095.7100 + 4 -263.595637 0.154E-02 0.302300 0.128E-01 0.005180 0.201E-03 2480.9594 + 5 -263.596141 0.129E-02 0.306206 0.105E-01 0.005243 0.166E-03 2794.5843 + 6 -263.596354 0.106E-02 0.309006 0.897E-02 0.005259 0.135E-03 3117.6671 + 7 -263.596612 0.927E-03 0.310464 0.767E-02 0.005297 0.120E-03 3360.8292 + 8 -263.597324 0.109E-02 0.317261 0.966E-02 0.005368 0.126E-03 3684.4097 + 9 -263.596980 0.102E-02 0.312873 0.954E-02 0.005344 0.114E-03 3967.2261 + 10 -263.596893 0.911E-03 0.311290 0.868E-02 0.005343 0.102E-03 4031.9157 + 11 -263.596450 0.938E-03 0.306931 0.900E-02 0.005298 0.102E-03 4087.4046 + 12 -263.596279 0.872E-03 0.307099 0.818E-02 0.005259 0.102E-03 4258.2330 + 13 -263.596689 0.904E-03 0.310648 0.834E-02 0.005308 0.106E-03 4317.7175 + 14 -263.596583 0.842E-03 0.309395 0.781E-02 0.005297 0.988E-04 4456.6450 + 15 -263.596833 0.823E-03 0.310068 0.729E-02 0.005350 0.106E-03 4591.9994 + 17 -263.596355 0.831E-03 0.306333 0.731E-02 0.005287 0.106E-03 4658.0685 + 18 -263.596230 0.793E-03 0.304969 0.702E-02 0.005275 0.100E-03 4735.9495 + 19 -263.596615 0.841E-03 0.309061 0.776E-02 0.005312 0.102E-03 4967.2173 + 20 -263.596774 0.813E-03 0.310772 0.756E-02 0.005327 0.978E-04 5174.7286 + 21 -263.596847 0.775E-03 0.311745 0.723E-02 0.005330 0.931E-04 5193.8556 + 22 -263.596816 0.739E-03 0.311976 0.689E-02 0.005321 0.892E-04 5292.8983 + 23 -263.596484 0.781E-03 0.308778 0.733E-02 0.005284 0.927E-04 5321.6099 + 24 -263.596312 0.768E-03 0.306753 0.731E-02 0.005273 0.895E-04 5426.1519 + 25 -263.596115 0.763E-03 0.304744 0.730E-02 0.005252 0.883E-04 5477.5918 + 26 -263.596168 0.733E-03 0.305377 0.702E-02 0.005257 0.849E-04 5509.4760 + 27 -263.596280 0.714E-03 0.306038 0.678E-02 0.005275 0.838E-04 5723.9617 + 28 -263.596114 0.708E-03 0.304698 0.667E-02 0.005254 0.836E-04 5903.9484 + 29 -263.596189 0.689E-03 0.305640 0.652E-02 0.005257 0.807E-04 6035.2079 + 30 -263.596230 0.668E-03 0.305894 0.632E-02 0.005264 0.781E-04 6214.6449 + 31 -263.596064 0.667E-03 0.304362 0.631E-02 0.005246 0.777E-04 6248.2466 + 32 -263.596062 0.645E-03 0.304295 0.610E-02 0.005247 0.752E-04 6373.0596 + 33 -263.595956 0.634E-03 0.303634 0.595E-02 0.005230 0.747E-04 6416.5602 + 34 -263.596214 0.667E-03 0.305456 0.605E-02 0.005266 0.808E-04 6571.6898 + 35 -263.596083 0.660E-03 0.304209 0.600E-02 0.005252 0.796E-04 6607.3705 + 36 -263.596076 0.642E-03 0.304185 0.583E-02 0.005251 0.774E-04 6679.2295 + 37 -263.595995 0.628E-03 0.303559 0.570E-02 0.005240 0.759E-04 6697.7740 + 38 -263.595827 0.634E-03 0.301919 0.579E-02 0.005223 0.759E-04 6742.2161 + 39 -263.595981 0.636E-03 0.303245 0.580E-02 0.005241 0.758E-04 6772.0606 + 40 -263.595970 0.620E-03 0.302888 0.566E-02 0.005244 0.739E-04 6817.8092 + 41 -263.596019 0.607E-03 0.303556 0.556E-02 0.005246 0.721E-04 6903.2419 + 42 -263.595976 0.594E-03 0.302894 0.547E-02 0.005245 0.704E-04 7006.7042 + 43 -263.595783 0.611E-03 0.301210 0.559E-02 0.005222 0.727E-04 7126.6779 + 44 -263.595641 0.614E-03 0.300053 0.559E-02 0.005204 0.731E-04 7160.3531 + 45 -263.595657 0.600E-03 0.300260 0.546E-02 0.005205 0.715E-04 7199.3618 + 46 -263.595874 0.627E-03 0.302203 0.569E-02 0.005230 0.744E-04 7241.8144 + 47 -263.595901 0.614E-03 0.302304 0.557E-02 0.005235 0.730E-04 7318.0969 + 48 -263.595858 0.603E-03 0.301742 0.548E-02 0.005232 0.715E-04 7354.6166 + 49 -263.595960 0.600E-03 0.302658 0.544E-02 0.005244 0.714E-04 7396.0597 + 50 -263.595802 0.609E-03 0.301112 0.555E-02 0.005228 0.719E-04 7457.5695 + 51 -263.595763 0.598E-03 0.300701 0.545E-02 0.005224 0.705E-04 7512.2983 + 52 -263.595775 0.587E-03 0.300901 0.535E-02 0.005224 0.692E-04 7546.2539 + 53 -263.595772 0.576E-03 0.300848 0.525E-02 0.005224 0.679E-04 7579.8304 + 54 -263.595839 0.569E-03 0.301524 0.520E-02 0.005231 0.670E-04 7636.9134 + 55 -263.595732 0.571E-03 0.300643 0.520E-02 0.005217 0.675E-04 7680.4858 + 56 -263.595741 0.561E-03 0.300607 0.511E-02 0.005219 0.663E-04 7712.2468 + 58 -263.595611 0.553E-03 0.299140 0.507E-02 0.005209 0.650E-04 7758.2178 + 59 -263.595635 0.544E-03 0.299269 0.498E-02 0.005213 0.640E-04 7765.3253 + 60 -263.595696 0.539E-03 0.299803 0.493E-02 0.005220 0.634E-04 7775.1215 + 61 -263.595667 0.531E-03 0.299461 0.486E-02 0.005218 0.624E-04 7803.8724 + 62 -263.595584 0.529E-03 0.298628 0.485E-02 0.005210 0.619E-04 7843.4196 + 63 -263.595656 0.526E-03 0.299275 0.483E-02 0.005218 0.615E-04 7891.3687 + 64 -263.595691 0.519E-03 0.299598 0.477E-02 0.005221 0.606E-04 7907.0225 + 67 -263.595707 0.510E-03 0.299706 0.472E-02 0.005224 0.591E-04 7936.6984 + 68 -263.595681 0.503E-03 0.299534 0.466E-02 0.005220 0.583E-04 7964.6587 + 69 -263.595654 0.496E-03 0.299331 0.459E-02 0.005217 0.575E-04 7990.7082 + 71 -263.595715 0.484E-03 0.299698 0.447E-02 0.005226 0.564E-04 8039.0814 + 72 -263.595789 0.483E-03 0.300499 0.448E-02 0.005233 0.560E-04 8059.6029 + 74 -263.595776 0.484E-03 0.300489 0.450E-02 0.005229 0.557E-04 8123.2332 + 75 -263.595808 0.479E-03 0.300787 0.445E-02 0.005233 0.554E-04 8134.2642 + 76 -263.595777 0.474E-03 0.300729 0.439E-02 0.005226 0.551E-04 8152.7089 + 77 -263.595750 0.469E-03 0.300498 0.434E-02 0.005222 0.544E-04 8204.1793 + 78 -263.595741 0.462E-03 0.300563 0.427E-02 0.005219 0.539E-04 8228.8982 + 79 -263.595701 0.458E-03 0.300141 0.424E-02 0.005215 0.534E-04 8247.5346 + 80 -263.595653 0.455E-03 0.299655 0.421E-02 0.005210 0.529E-04 8292.7767 + 81 -263.595640 0.450E-03 0.299610 0.416E-02 0.005208 0.523E-04 8300.7186 + 82 -263.595639 0.444E-03 0.299666 0.411E-02 0.005206 0.517E-04 8340.9695 + 84 -263.595666 0.434E-03 0.299786 0.402E-02 0.005211 0.506E-04 8385.1778 + 85 -263.595591 0.435E-03 0.299076 0.403E-02 0.005203 0.506E-04 8410.2194 + 86 -263.595647 0.434E-03 0.299473 0.400E-02 0.005211 0.506E-04 8446.9824 + 87 -263.595718 0.435E-03 0.300265 0.404E-02 0.005218 0.504E-04 8478.7222 + 88 -263.595744 0.431E-03 0.300514 0.400E-02 0.005220 0.499E-04 8485.9171 + 89 -263.595716 0.427E-03 0.300287 0.396E-02 0.005217 0.494E-04 8508.3445 + 91 -263.595792 0.422E-03 0.300937 0.391E-02 0.005226 0.488E-04 8549.0105 + 92 -263.595716 0.424E-03 0.300191 0.394E-02 0.005218 0.490E-04 8584.9471 + 93 -263.595737 0.420E-03 0.300339 0.390E-02 0.005222 0.486E-04 8618.6659 + 95 -263.595659 0.417E-03 0.299615 0.387E-02 0.005213 0.482E-04 8632.2706 + 96 -263.595670 0.413E-03 0.299724 0.383E-02 0.005214 0.477E-04 8660.6538 + 97 -263.595611 0.413E-03 0.299306 0.382E-02 0.005205 0.480E-04 8695.5937 + 98 -263.595573 0.411E-03 0.298984 0.379E-02 0.005200 0.478E-04 8710.8298 + 100 -263.595537 0.411E-03 0.298585 0.381E-02 0.005197 0.476E-04 8723.9140 + 101 -263.595503 0.409E-03 0.298315 0.378E-02 0.005193 0.474E-04 8752.2629 + 103 -263.595564 0.403E-03 0.298780 0.373E-02 0.005201 0.468E-04 8791.8174 + 104 -263.595552 0.400E-03 0.298610 0.370E-02 0.005200 0.464E-04 8816.3971 + 105 -263.595616 0.401E-03 0.299124 0.370E-02 0.005208 0.466E-04 8858.9128 + 106 -263.595681 0.401E-03 0.299702 0.369E-02 0.005215 0.467E-04 8873.8887 + 107 -263.595617 0.402E-03 0.299109 0.371E-02 0.005208 0.468E-04 8885.7194 + 108 -263.595593 0.399E-03 0.298848 0.368E-02 0.005206 0.464E-04 8893.3604 + 109 -263.595603 0.396E-03 0.298955 0.365E-02 0.005207 0.459E-04 8908.1456 + 111 -263.595571 0.391E-03 0.298739 0.360E-02 0.005202 0.456E-04 8951.2555 + 112 -263.595601 0.389E-03 0.299009 0.358E-02 0.005206 0.453E-04 8986.5435 + 113 -263.595624 0.386E-03 0.299124 0.354E-02 0.005210 0.452E-04 9000.3398 + 114 -263.595627 0.383E-03 0.299081 0.351E-02 0.005211 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0.301561 0.897E-03 0.005262 0.119E-04 18320.8720 + 1607 -263.595997 0.985E-04 0.301648 0.888E-03 0.005263 0.117E-04 18340.6428 + 1612 -263.595995 0.982E-04 0.301633 0.886E-03 0.005262 0.117E-04 18356.7566 + 1613 -263.595997 0.982E-04 0.301651 0.886E-03 0.005263 0.117E-04 18369.7188 + 1620 -263.596001 0.981E-04 0.301700 0.886E-03 0.005263 0.117E-04 18381.4030 + 1624 -263.596001 0.980E-04 0.301687 0.885E-03 0.005263 0.116E-04 18388.0492 + 1633 -263.596001 0.979E-04 0.301697 0.884E-03 0.005263 0.116E-04 18403.2575 + 1634 -263.595999 0.979E-04 0.301683 0.884E-03 0.005263 0.116E-04 18405.4600 + 1635 -263.596000 0.978E-04 0.301691 0.883E-03 0.005263 0.116E-04 18407.1452 + 1637 -263.595994 0.978E-04 0.301634 0.883E-03 0.005262 0.116E-04 18417.6953 + 1647 -263.595985 0.977E-04 0.301572 0.882E-03 0.005261 0.116E-04 18436.5020 + 1655 -263.595990 0.975E-04 0.301599 0.880E-03 0.005262 0.116E-04 18447.2395 + 1661 -263.595993 0.971E-04 0.301616 0.877E-03 0.005262 0.115E-04 18456.1069 + 1662 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18591.0122 + 1731 -263.596008 0.954E-04 0.301760 0.862E-03 0.005264 0.113E-04 18598.1602 + 1741 -263.596023 0.950E-04 0.301893 0.858E-03 0.005266 0.113E-04 18618.4759 + 1747 -263.596034 0.948E-04 0.301986 0.856E-03 0.005267 0.113E-04 18627.7254 + 1751 -263.596037 0.947E-04 0.302008 0.855E-03 0.005267 0.112E-04 18637.9624 + 1757 -263.596034 0.946E-04 0.301994 0.854E-03 0.005267 0.112E-04 18649.2725 + 1764 -263.596040 0.944E-04 0.302043 0.853E-03 0.005268 0.112E-04 18668.1897 + 1772 -263.596035 0.941E-04 0.301994 0.850E-03 0.005267 0.112E-04 18683.5506 + 1773 -263.596035 0.940E-04 0.301984 0.850E-03 0.005267 0.112E-04 18693.0611 + 1789 -263.596054 0.933E-04 0.302113 0.845E-03 0.005270 0.110E-04 18707.7207 + 1795 -263.596048 0.932E-04 0.302069 0.844E-03 0.005269 0.110E-04 18718.3465 + 1799 -263.596048 0.930E-04 0.302065 0.842E-03 0.005269 0.110E-04 18728.9629 + 1806 -263.596049 0.927E-04 0.302039 0.839E-03 0.005270 0.110E-04 18756.2817 + 1816 -263.596042 0.924E-04 0.301975 0.837E-03 0.005269 0.109E-04 18759.2428 + 1822 -263.596035 0.922E-04 0.301920 0.835E-03 0.005268 0.109E-04 18769.2100 + 1824 -263.596039 0.921E-04 0.301945 0.834E-03 0.005269 0.109E-04 18781.1747 + 1827 -263.596041 0.920E-04 0.301971 0.833E-03 0.005269 0.109E-04 18782.3683 + 1829 -263.596040 0.920E-04 0.301957 0.833E-03 0.005269 0.109E-04 18785.4308 + 1837 -263.596041 0.918E-04 0.301962 0.831E-03 0.005269 0.109E-04 18797.0384 + 1844 -263.596044 0.916E-04 0.302015 0.829E-03 0.005269 0.108E-04 18809.4466 + 1850 -263.596042 0.915E-04 0.302000 0.828E-03 0.005269 0.108E-04 18819.8253 + 1855 -263.596040 0.914E-04 0.301980 0.827E-03 0.005268 0.108E-04 18839.9264 + 1864 -263.596031 0.911E-04 0.301895 0.824E-03 0.005267 0.108E-04 18847.8721 + 1865 -263.596032 0.910E-04 0.301915 0.824E-03 0.005267 0.108E-04 18851.3992 + 1870 -263.596023 0.909E-04 0.301855 0.823E-03 0.005266 0.108E-04 18873.8775 + 1879 -263.596013 0.906E-04 0.301745 0.820E-03 0.005265 0.107E-04 18874.9730 + 1885 -263.596012 0.904E-04 0.301720 0.818E-03 0.005265 0.107E-04 18887.9400 + 1891 -263.596013 0.902E-04 0.301720 0.816E-03 0.005265 0.107E-04 18898.1006 + 1897 -263.596013 0.900E-04 0.301725 0.814E-03 0.005266 0.107E-04 18911.8458 + 1903 -263.596017 0.898E-04 0.301758 0.813E-03 0.005266 0.106E-04 18923.3502 + 1907 -263.596016 0.896E-04 0.301756 0.811E-03 0.005266 0.106E-04 18930.4562 + 1912 -263.596017 0.895E-04 0.301769 0.810E-03 0.005266 0.106E-04 18937.0156 + 1915 -263.596015 0.894E-04 0.301743 0.809E-03 0.005266 0.106E-04 18941.2612 + 1927 -263.596008 0.891E-04 0.301664 0.806E-03 0.005265 0.106E-04 18962.1027 + 1928 -263.596008 0.891E-04 0.301663 0.806E-03 0.005265 0.106E-04 18971.5935 + 1937 -263.596008 0.888E-04 0.301670 0.804E-03 0.005265 0.105E-04 18977.0825 + 1943 -263.596004 0.886E-04 0.301631 0.802E-03 0.005265 0.105E-04 18987.8240 + 1950 -263.596000 0.884E-04 0.301595 0.801E-03 0.005264 0.105E-04 18998.3227 + 1958 -263.596005 0.881E-04 0.301616 0.798E-03 0.005265 0.104E-04 19009.6407 + 1962 -263.596010 0.880E-04 0.301660 0.797E-03 0.005266 0.104E-04 19025.6994 + 1973 -263.596007 0.867E-04 0.301676 0.786E-03 0.005265 0.102E-04 19038.2074 + 2002 -263.595999 0.861E-04 0.301630 0.781E-03 0.005264 0.102E-04 19044.0059 + 2008 -263.595998 0.859E-04 0.301621 0.779E-03 0.005263 0.102E-04 19070.5914 + 2042 -263.596010 0.851E-04 0.301703 0.772E-03 0.005265 0.101E-04 19081.8116 + 2055 -263.596014 0.848E-04 0.301727 0.769E-03 0.005266 0.100E-04 19086.2371 + 2071 -263.596013 0.844E-04 0.301699 0.766E-03 0.005266 0.998E-05 19098.3961 + 2089 -263.596009 0.840E-04 0.301673 0.763E-03 0.005265 0.994E-05 19115.4637 + 2113 -263.596018 0.836E-04 0.301723 0.758E-03 0.005267 0.989E-05 19123.5410 + 2121 -263.596020 0.834E-04 0.301732 0.757E-03 0.005267 0.988E-05 19139.6594 + 2150 -263.596010 0.828E-04 0.301622 0.751E-03 0.005266 0.981E-05 19155.1631 + 2159 -263.596014 0.827E-04 0.301657 0.750E-03 0.005267 0.980E-05 19156.6500 + 2175 -263.596011 0.825E-04 0.301620 0.748E-03 0.005266 0.977E-05 19166.9445 + 2181 -263.596013 0.823E-04 0.301648 0.746E-03 0.005267 0.975E-05 19177.7160 + 2199 -263.596024 0.819E-04 0.301726 0.743E-03 0.005268 0.970E-05 19181.8053 + 2226 -263.596036 0.801E-04 0.301831 0.729E-03 0.005269 0.946E-05 19211.3218 + 2260 -263.596026 0.797E-04 0.301758 0.724E-03 0.005268 0.942E-05 19238.9518 + 2276 -263.596031 0.793E-04 0.301782 0.720E-03 0.005269 0.938E-05 19241.6327 + 2281 -263.596035 0.792E-04 0.301828 0.719E-03 0.005270 0.937E-05 19246.2860 + 2299 -263.596036 0.790E-04 0.301825 0.717E-03 0.005270 0.934E-05 19258.0689 + 2314 -263.596033 0.788E-04 0.301816 0.716E-03 0.005269 0.932E-05 19274.1986 + 2352 -263.596045 0.782E-04 0.301907 0.710E-03 0.005271 0.926E-05 19292.8670 + 2364 -263.596052 0.780E-04 0.301957 0.707E-03 0.005271 0.923E-05 19296.1080 + 2367 -263.596052 0.780E-04 0.301960 0.707E-03 0.005272 0.923E-05 19305.0572 + 2392 -263.596049 0.776E-04 0.301955 0.704E-03 0.005271 0.918E-05 19327.6518 + 2393 -263.596049 0.776E-04 0.301948 0.704E-03 0.005271 0.918E-05 19372.1338 + 2504 -263.596039 0.750E-04 0.301841 0.680E-03 0.005270 0.887E-05 19374.8835 + 2512 -263.596039 0.748E-04 0.301841 0.679E-03 0.005270 0.885E-05 19376.0358 + 2518 -263.596042 0.748E-04 0.301869 0.678E-03 0.005271 0.884E-05 19381.1614 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.270204756880969E-003 + ------- + +.. >>>>> [ RES MEM : 15.278233 GB ] [ VIRT MEM : 26.774353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203519.009803 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971486 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.278244 GB ] [ VIRT MEM : 26.774353 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203519.615298 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971486 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9561387349550556 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.55714241 +# PT2 -0.03889760 0.00007458 +# rPT2 -0.03869368 0.00007418 +# +# E+PT2 -263.59604001 0.00007458 +# E+rPT2 -263.59583609 0.00007418 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 2.934116322372235E-003 + E = -263.557142413298 + Variance = 0.301860237804566 +/- 6.769915321219688E-004 + PT norm = 7.259617591086302E-002 +/- 6.070381130396499E-005 + PT2 = -3.889759867657457E-002 +/- 7.457596937402063E-005 + rPT2 = -3.869367508607473E-002 +/- 7.418499923814654E-005 + E+PT2 = -263.596040011975 +/- 7.457596937402063E-005 + E+rPT2 = -263.595836088384 +/- 7.418499923814654E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.63421883137 + Vee = 296.444050825163 + Vecp = 0.000000000000000E+000 + T = 263.381485372463 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0453 -263.61336010 + -0.0524 -263.61405995 + -0.0602 -263.61454102 + -0.0691 -263.61390024 + -0.0788 -263.61341861 + -0.0896 -263.61282655 + -0.1016 -263.61249400 + =========== =================== + +* Number of unique alpha determinants 1881369 +* Number of unique beta determinants 1880602 + +.. >>>>> [ RES MEM : 22.969784 GB ] [ VIRT MEM : 33.697380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204583.869253 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 68.62532532960176 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5571424133 0.002934 0.124E-02 + 1 -263.5654666353 0.002485 0.966E-04 + 2 -263.5656455034 0.002511 0.870E-05 + 3 -263.5656704677 0.002532 0.123E-05 + 4 -263.5656759137 0.002531 0.339E-06 + 5 -263.5656773040 0.002525 0.806E-07 + 6 -263.5656776502 0.002523 0.247E-07 + 7 -263.5656777513 0.002522 0.725E-08 + 8 -263.5656777811 0.002522 0.239E-08 + 9 -263.5656777902 0.002522 0.675E-09 + 10 -263.5656777931 0.002522 0.191E-09 + 11 -263.5656777939 0.002522 0.508E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 68.633011 GB ] [ VIRT MEM : 85.005638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216308.348739 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 22.695530 GB ] [ VIRT MEM : 33.440678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216312.747956 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -263.5656777938549 +* S^2 of state 1 0.2521786886452211E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 22.688889 GB ] [ VIRT MEM : 33.440678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216603.642778 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942959 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.378349 GB ] [ VIRT MEM : 34.225651 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216629.512999 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942959 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5656777938549 + +.. >>>>> [ RES MEM : 29.684959 GB ] [ VIRT MEM : 40.459042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216663.567113 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942959 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 29.684959 GB ] [ VIRT MEM : 40.459042 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 216664.491927 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942959 +* pt2_n_tasks_max 870 +* Number of tasks 42693373 +* Number of fragmented tasks 13765 +* Number of threads for PT2 128 +* Memory (Gb) 62.58763504747301 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -263.592738 0.138E-02 0.212679 0.105E-01 0.003618 0.185E-03 4105.1789 + 4 -263.593602 0.132E-02 0.218933 0.983E-02 0.003739 0.182E-03 4868.6769 + 5 -263.594865 0.168E-02 0.232032 0.158E-01 0.003868 0.195E-03 5495.1562 + 6 -263.594922 0.135E-02 0.233542 0.129E-01 0.003861 0.157E-03 6142.2437 + 7 -263.595280 0.119E-02 0.236229 0.111E-01 0.003910 0.141E-03 6537.8890 + 8 -263.595386 0.103E-02 0.237291 0.963E-02 0.003919 0.122E-03 7165.5647 + 9 -263.596004 0.111E-02 0.241331 0.944E-02 0.004012 0.143E-03 7811.7011 + 10 -263.596110 0.996E-03 0.243288 0.866E-02 0.004010 0.128E-03 7985.4624 + 11 -263.596447 0.962E-03 0.245193 0.805E-02 0.004064 0.128E-03 8101.1043 + 12 -263.596651 0.900E-03 0.246718 0.748E-02 0.004091 0.120E-03 8460.9439 + 13 -263.597012 0.905E-03 0.249492 0.743E-02 0.004140 0.121E-03 8566.8652 + 14 -263.596836 0.855E-03 0.247032 0.731E-02 0.004134 0.112E-03 8892.6374 + 15 -263.597264 0.906E-03 0.251017 0.791E-02 0.004181 0.114E-03 9203.5919 + 17 -263.597451 0.869E-03 0.252265 0.720E-02 0.004211 0.116E-03 9320.0250 + 18 -263.597745 0.871E-03 0.255319 0.746E-02 0.004240 0.113E-03 9543.4894 + 19 -263.597863 0.832E-03 0.256739 0.719E-02 0.004247 0.107E-03 9991.9273 + 20 -263.597929 0.791E-03 0.257259 0.684E-02 0.004255 0.102E-03 10396.3435 + 21 -263.598330 0.854E-03 0.261412 0.773E-02 0.004296 0.106E-03 10439.1097 + 22 -263.598434 0.820E-03 0.262549 0.746E-02 0.004304 0.101E-03 10589.3657 + 23 -263.598356 0.787E-03 0.261096 0.727E-02 0.004306 0.963E-04 10714.3727 + 24 -263.598448 0.759E-03 0.262142 0.704E-02 0.004314 0.925E-04 10933.3502 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-263.598835 0.630E-03 0.265414 0.574E-02 0.004360 0.764E-04 13541.4530 + 39 -263.598900 0.617E-03 0.265866 0.560E-02 0.004369 0.749E-04 13674.8343 + 40 -263.599065 0.623E-03 0.267247 0.563E-02 0.004389 0.758E-04 13742.7379 + 41 -263.599078 0.608E-03 0.268072 0.556E-02 0.004382 0.742E-04 13969.0792 + 42 -263.599157 0.598E-03 0.268673 0.545E-02 0.004393 0.732E-04 14161.1661 + 43 -263.599262 0.594E-03 0.269385 0.537E-02 0.004409 0.732E-04 14383.8942 + 44 -263.599126 0.596E-03 0.268143 0.539E-02 0.004393 0.733E-04 14452.6107 + 45 -263.599129 0.582E-03 0.267758 0.528E-02 0.004400 0.717E-04 14560.8326 + 46 -263.599049 0.575E-03 0.267030 0.522E-02 0.004390 0.708E-04 14580.8818 + 47 -263.599165 0.575E-03 0.268100 0.522E-02 0.004403 0.704E-04 14811.8904 + 48 -263.599287 0.575E-03 0.269225 0.524E-02 0.004416 0.700E-04 14886.2254 + 49 -263.599348 0.567E-03 0.269853 0.517E-02 0.004421 0.688E-04 14953.6319 + 50 -263.599405 0.558E-03 0.270391 0.509E-02 0.004427 0.677E-04 15089.8560 + 51 -263.599390 0.547E-03 0.270257 0.499E-02 0.004426 0.663E-04 15166.6329 + 52 -263.599417 0.537E-03 0.270603 0.490E-02 0.004427 0.651E-04 15244.6015 + 53 -263.599373 0.529E-03 0.270098 0.484E-02 0.004423 0.639E-04 15354.1152 + 54 -263.599283 0.526E-03 0.269257 0.482E-02 0.004414 0.634E-04 15459.6417 + 55 -263.599347 0.521E-03 0.269730 0.475E-02 0.004423 0.630E-04 15496.5105 + 56 -263.599389 0.513E-03 0.270012 0.467E-02 0.004428 0.621E-04 15549.6393 + 58 -263.599322 0.504E-03 0.269505 0.463E-02 0.004420 0.607E-04 15633.3758 + 59 -263.599348 0.497E-03 0.269975 0.458E-02 0.004419 0.596E-04 15637.3711 + 60 -263.599482 0.506E-03 0.271145 0.465E-02 0.004435 0.608E-04 15677.7318 + 61 -263.599458 0.499E-03 0.270777 0.459E-02 0.004435 0.598E-04 15727.4335 + 62 -263.599402 0.494E-03 0.270219 0.455E-02 0.004430 0.590E-04 15801.7601 + 63 -263.599423 0.486E-03 0.270336 0.448E-02 0.004433 0.582E-04 15856.3056 + 64 -263.599495 0.485E-03 0.271081 0.448E-02 0.004441 0.577E-04 15899.0692 + 65 -263.599412 0.484E-03 0.270278 0.448E-02 0.004432 0.576E-04 15903.5616 + 67 -263.599415 0.483E-03 0.270084 0.446E-02 0.004435 0.575E-04 15982.4730 + 68 -263.599551 0.495E-03 0.271407 0.459E-02 0.004449 0.584E-04 16031.7700 + 69 -263.599489 0.492E-03 0.270805 0.456E-02 0.004442 0.580E-04 16080.5774 + 71 -263.599312 0.498E-03 0.269462 0.457E-02 0.004418 0.591E-04 16174.0840 + 72 -263.599400 0.499E-03 0.270077 0.455E-02 0.004431 0.596E-04 16212.2619 + 74 -263.599393 0.486E-03 0.269885 0.443E-02 0.004431 0.581E-04 16339.2272 + 75 -263.599384 0.480E-03 0.269804 0.438E-02 0.004431 0.573E-04 16353.1320 + 76 -263.599259 0.489E-03 0.268726 0.445E-02 0.004416 0.585E-04 16390.5998 + 77 -263.599198 0.487E-03 0.268145 0.443E-02 0.004409 0.581E-04 16508.0990 + 78 -263.599213 0.481E-03 0.268176 0.437E-02 0.004412 0.575E-04 16570.4916 + 80 -263.599239 0.471E-03 0.268437 0.428E-02 0.004415 0.562E-04 16629.7464 + 81 -263.599257 0.465E-03 0.268409 0.423E-02 0.004419 0.557E-04 16700.3864 + 82 -263.599210 0.462E-03 0.268015 0.420E-02 0.004413 0.553E-04 16747.9150 + 83 -263.599182 0.457E-03 0.267839 0.415E-02 0.004409 0.548E-04 16779.1615 + 84 -263.599164 0.452E-03 0.267774 0.410E-02 0.004406 0.542E-04 16874.2072 + 85 -263.599186 0.447E-03 0.267908 0.405E-02 0.004409 0.537E-04 16907.2908 + 86 -263.599260 0.447E-03 0.268567 0.406E-02 0.004418 0.536E-04 16957.6854 + 87 -263.599307 0.445E-03 0.268994 0.403E-02 0.004423 0.532E-04 17061.7109 + 89 -263.599201 0.443E-03 0.268173 0.400E-02 0.004409 0.531E-04 17097.7737 + 91 -263.599163 0.440E-03 0.267691 0.396E-02 0.004406 0.531E-04 17166.2438 + 92 -263.599209 0.438E-03 0.268077 0.394E-02 0.004412 0.528E-04 17240.4984 + 93 -263.599139 0.439E-03 0.267536 0.393E-02 0.004402 0.531E-04 17307.6496 + 95 -263.599122 0.434E-03 0.267373 0.389E-02 0.004400 0.524E-04 17341.0729 + 96 -263.599103 0.430E-03 0.267243 0.385E-02 0.004397 0.520E-04 17416.3317 + 97 -263.599067 0.427E-03 0.266936 0.382E-02 0.004393 0.516E-04 17482.7949 + 98 -263.599071 0.423E-03 0.267073 0.379E-02 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35675.9316 + 1311 -263.598796 0.107E-03 0.264222 0.969E-03 0.004365 0.128E-04 35743.1459 + 1318 -263.598808 0.106E-03 0.264343 0.961E-03 0.004366 0.127E-04 35752.6460 + 1319 -263.598809 0.106E-03 0.264340 0.960E-03 0.004367 0.126E-04 35770.5453 + 1325 -263.598806 0.106E-03 0.264337 0.959E-03 0.004366 0.126E-04 35790.4141 + 1329 -263.598805 0.106E-03 0.264321 0.956E-03 0.004366 0.126E-04 35810.2129 + 1333 -263.598795 0.106E-03 0.264226 0.955E-03 0.004365 0.126E-04 35858.9915 + 1346 -263.598801 0.105E-03 0.264266 0.950E-03 0.004366 0.125E-04 35929.3894 + 1350 -263.598796 0.105E-03 0.264215 0.948E-03 0.004365 0.125E-04 35946.7691 + 1356 -263.598784 0.105E-03 0.264098 0.946E-03 0.004364 0.124E-04 35962.5313 + 1361 -263.598787 0.104E-03 0.264120 0.943E-03 0.004364 0.124E-04 35981.6699 + 1366 -263.598788 0.104E-03 0.264123 0.939E-03 0.004365 0.124E-04 36009.9000 + 1368 -263.598782 0.104E-03 0.264071 0.939E-03 0.004364 0.124E-04 36022.5743 + 1369 -263.598779 0.104E-03 0.264045 0.938E-03 0.004364 0.124E-04 36031.0692 + 1378 -263.598792 0.103E-03 0.264152 0.934E-03 0.004365 0.123E-04 36104.4958 + 1380 -263.598788 0.103E-03 0.264116 0.933E-03 0.004365 0.123E-04 36113.4882 + 1382 -263.598789 0.103E-03 0.264129 0.932E-03 0.004365 0.123E-04 36119.1575 + 1384 -263.598790 0.103E-03 0.264136 0.931E-03 0.004365 0.123E-04 36138.5166 + 1387 -263.598793 0.103E-03 0.264144 0.930E-03 0.004365 0.123E-04 36153.5256 + 1393 -263.598796 0.103E-03 0.264187 0.927E-03 0.004366 0.122E-04 36187.2608 + 1396 -263.598791 0.102E-03 0.264149 0.926E-03 0.004365 0.122E-04 36193.0901 + 1397 -263.598787 0.102E-03 0.264115 0.926E-03 0.004365 0.122E-04 36209.6750 + 1406 -263.598791 0.102E-03 0.264146 0.921E-03 0.004365 0.121E-04 36268.8066 + 1408 -263.598785 0.102E-03 0.264102 0.920E-03 0.004364 0.121E-04 36270.2376 + 1409 -263.598783 0.102E-03 0.264086 0.920E-03 0.004364 0.121E-04 36286.0358 + 1411 -263.598781 0.102E-03 0.264066 0.921E-03 0.004364 0.121E-04 36291.3215 + 1412 -263.598780 0.102E-03 0.264057 0.920E-03 0.004364 0.121E-04 36292.3634 + 1416 -263.598782 0.102E-03 0.264066 0.920E-03 0.004364 0.121E-04 36313.2718 + 1419 -263.598777 0.102E-03 0.264003 0.919E-03 0.004363 0.121E-04 36319.4332 + 1426 -263.598775 0.101E-03 0.263982 0.915E-03 0.004363 0.121E-04 36361.6881 + 1427 -263.598777 0.101E-03 0.264006 0.915E-03 0.004364 0.121E-04 36447.0244 + 1456 -263.598777 0.996E-04 0.263964 0.900E-03 0.004364 0.119E-04 36454.2615 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.364588870281605E-003 + ------- + +.. >>>>> [ RES MEM : 27.833275 GB ] [ VIRT MEM : 40.347870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253288.645579 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942959 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 27.833286 GB ] [ VIRT MEM : 40.347870 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 253289.804532 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942959 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9627559714526024 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.56567779 +# PT2 -0.03310428 0.00009953 +# rPT2 -0.03296042 0.00009910 +# +# E+PT2 -263.59878207 0.00009953 +# E+rPT2 -263.59863822 0.00009910 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 2.521786886452211E-003 + E = -263.565677793855 + Variance = 0.264013146061248 +/- 8.993690858418747E-004 + PT norm = 6.606503515689374E-002 +/- 8.964024541600622E-005 + PT2 = -3.310428083674276E-002 +/- 9.952805144452979E-005 + rPT2 = -3.296042214508852E-002 +/- 9.909554015288395E-005 + E+PT2 = -263.598782074692 +/- 9.952805144452979E-005 + E+rPT2 = -263.598638216000 +/- 9.909554015288395E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.63805632269 + Vee = 296.422591813481 + Vecp = 0.000000000000000E+000 + T = 263.398246494909 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0387 -263.61474762 + -0.0453 -263.61406227 + -0.0524 -263.61420681 + -0.0602 -263.61447299 + -0.0691 -263.61404630 + -0.0788 -263.61366070 + -0.0896 -263.61316145 + =========== =================== + +Wall time: 70:24:08 + diff --git a/output/pyrimidine_opt.fci2.out b/output/pyrimidine_opt.fci2.out new file mode 100644 index 0000000..fb3a206 --- /dev/null +++ b/output/pyrimidine_opt.fci2.out @@ -0,0 +1,1552 @@ +Master : irene4171 +Slaves : irene5885,irene5156,irene5141,irene5340,irene5337,irene4223,irene5142,irene5335,irene5879 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 pyrimidine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 24/06/2021 22:40:21 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : pyrimidine_opt + + +Task server running : tcp://10.131.0.210:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000296 s ] [ CPU TIME: 0.043677 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018829 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048611 s ] [ CPU TIME: 0.285642 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019039 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057659 s ] [ CPU TIME: 1.433530 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019039 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119749 s ] [ CPU TIME: 9.319188 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019039 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.137755 s ] [ CPU TIME: 11.606602 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.236701 s ] [ CPU TIME: 24.168347 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.237561 s ] [ CPU TIME: 24.278007 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.243601 s ] [ CPU TIME: 25.023368 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.244413 s ] [ CPU TIME: 25.125516 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019398 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.250266 s ] [ CPU TIME: 25.810252 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019455 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.254526 s ] [ CPU TIME: 26.296830 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019455 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.255696 s ] [ CPU TIME: 26.446331 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019615 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.327185 s ] [ CPU TIME: 35.517737 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022091 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.400690 s ] [ CPU TIME: 41.046787 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.403274 s ] [ CPU TIME: 41.378692 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022396 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.407734 s ] [ CPU TIME: 41.947743 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022404 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.414689 s ] [ CPU TIME: 42.831806 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022427 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.418227 s ] [ CPU TIME: 43.279931 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.278060 +C 6.000000 0.000000 0.000000 -1.378035 +C 6.000000 0.000000 1.181508 -0.650197 +C 6.000000 0.000000 -1.181508 -0.650197 +N 7.000000 0.000000 1.197074 0.685918 +N 7.000000 0.000000 -1.197074 0.685918 +H 1.000000 0.000000 0.000000 2.358968 +H 1.000000 0.000000 0.000000 -2.456022 +H 1.000000 0.000000 2.143958 -1.144884 +H 1.000000 0.000000 -2.143958 -1.144884 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0780 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 112.389907836914 MB + Number of AO integrals : 9723683 + cpu time : 387.296869000000 s + wall time : 3.36079311370850 s ( x 115.239723451062 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.160908 GB ] [ VIRT MEM : 8.990723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.500014 s ] [ CPU TIME: 398.944016 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.087124 GB ] [ VIRT MEM : 12.306950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.646177 s ] [ CPU TIME: 414.581788 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.087124 GB ] [ VIRT MEM : 12.306950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.646917 s ] [ CPU TIME: 414.679670 s ] <<<<< .. + + 5.454545 % in 3.57634997367859 s 284.369350433350 MB + Molecular integrals provided: + Size of MO map 284.369827270508 MB + Number of MO integrals: 14907897 + cpu time : 439.031648000000 s + wall time : 4.53860092163086 s ( x 96.7328160331493 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.137196 GB ] [ VIRT MEM : 9.979435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.052260 s ] [ CPU TIME: 839.839913 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.137196 GB ] [ VIRT MEM : 9.979435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.081174 s ] [ CPU TIME: 843.516174 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.137196 GB ] [ VIRT MEM : 9.979435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.126160 s ] [ CPU TIME: 849.230646 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.137196 GB ] [ VIRT MEM : 9.979435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.126879 s ] [ CPU TIME: 849.322414 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 3.642963 GB ] [ VIRT MEM : 12.480419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.908386 s ] [ CPU TIME: 2409.674492 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.267620 GB ] [ VIRT MEM : 13.106403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.852396 s ] [ CPU TIME: 2810.458972 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 4.267620 GB ] [ VIRT MEM : 13.106403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.855904 s ] [ CPU TIME: 2810.459300 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.267620 GB ] [ VIRT MEM : 13.106403 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 173.856689 s ] [ CPU TIME: 2810.459583 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1881369 +* Number of unique beta determinants 1880602 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 11.575611 GB ] [ VIRT MEM : 23.868023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.335649 s ] [ CPU TIME: 5032.492087 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 11.575645 GB ] [ VIRT MEM : 23.868023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.336405 s ] [ CPU TIME: 5032.574072 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 11.575645 GB ] [ VIRT MEM : 23.868023 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.338574 s ] [ CPU TIME: 5032.798208 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 11.585934 GB ] [ VIRT MEM : 23.923508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.521883 s ] [ CPU TIME: 5056.030526 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 11.585934 GB ] [ VIRT MEM : 23.923508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.525831 s ] [ CPU TIME: 5056.533921 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 11.587383 GB ] [ VIRT MEM : 23.923508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.630571 s ] [ CPU TIME: 5069.939807 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 11.311211 GB ] [ VIRT MEM : 21.195992 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1492.962098 s ] [ CPU TIME: 6821.977498 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 11.311211 GB ] [ VIRT MEM : 21.195992 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1492.962397 s ] [ CPU TIME: 6822.019600 s ] <<<<< .. + +* Nuclear repulsion energy 209.2515402204424 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 11.311214 GB ] [ VIRT MEM : 21.195992 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1492.963197 s ] [ CPU TIME: 6822.123273 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 13.656094 GB ] [ VIRT MEM : 23.542202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1494.790015 s ] [ CPU TIME: 6849.354442 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.657986 GB ] [ VIRT MEM : 23.542336 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1495.062408 s ] [ CPU TIME: 6876.708218 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 14.879498 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1503.125107 s ] [ CPU TIME: 6980.379592 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.879498 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1503.128435 s ] [ CPU TIME: 6980.379883 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.879498 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1503.129236 s ] [ CPU TIME: 6980.380154 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.879498 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1503.129901 s ] [ CPU TIME: 6980.380410 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.879498 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1503.130491 s ] [ CPU TIME: 6980.380662 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 14.879498 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1503.142123 s ] [ CPU TIME: 6980.380990 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 14.879498 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1503.142901 s ] [ CPU TIME: 6980.381243 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 14.879498 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1503.150417 s ] [ CPU TIME: 6980.381503 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 14.898563 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1503.160229 s ] [ CPU TIME: 6981.607703 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 14.898563 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1503.160999 s ] [ CPU TIME: 6981.711073 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 14.898563 GB ] [ VIRT MEM : 24.741508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1503.161751 s ] [ CPU TIME: 6981.806604 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 16.148495 GB ] [ VIRT MEM : 25.992001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1503.588266 s ] [ CPU TIME: 7006.533128 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 16.449421 GB ] [ VIRT MEM : 26.304993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1504.028087 s ] [ CPU TIME: 7062.767861 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 16.449421 GB ] [ VIRT MEM : 26.304993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1504.028774 s ] [ CPU TIME: 7062.860148 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 16.449421 GB ] [ VIRT MEM : 26.304993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1504.030091 s ] [ CPU TIME: 7063.028259 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.449421 GB ] [ VIRT MEM : 26.304993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1504.030406 s ] [ CPU TIME: 7063.066194 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 68.62532532960176 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5656777938 0.002522 0.583E-10 + 1 -263.5656777940 0.002522 0.203E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 43.363400 GB ] [ VIRT MEM : 77.656399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3433.344142 s ] [ CPU TIME: 10180.258244 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.175842 GB ] [ VIRT MEM : 26.091438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3434.720445 s ] [ CPU TIME: 10181.634450 s ] <<<<< .. + +* Energy of state 1 -263.5656777940080 +* S^2 of state 1 0.2521779531124427E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 14.605648 GB ] [ VIRT MEM : 24.527954 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3674.866841 s ] [ CPU TIME: 12238.495765 s ] <<<<< .. + +* Number of generators 41942960 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 16.312782 GB ] [ VIRT MEM : 26.219856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3676.249436 s ] [ CPU TIME: 12245.859612 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 16.629620 GB ] [ VIRT MEM : 26.532848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3676.701250 s ] [ CPU TIME: 12303.640089 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 16.629620 GB ] [ VIRT MEM : 26.532848 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3676.702088 s ] [ CPU TIME: 12303.752600 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.614433 GB ] [ VIRT MEM : 26.503387 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3699.986559 s ] [ CPU TIME: 12629.781021 s ] <<<<< .. + +* Number of selectors 41942960 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 22.248756 GB ] [ VIRT MEM : 32.129879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3702.611370 s ] [ CPU TIME: 12658.157350 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5656777940080 + +.. >>>>> [ RES MEM : 26.164925 GB ] [ VIRT MEM : 36.040863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3733.283151 s ] [ CPU TIME: 15778.578525 s ] <<<<< .. + +* Number of generators 41942960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 26.164925 GB ] [ VIRT MEM : 36.040863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3734.117382 s ] [ CPU TIME: 15779.412631 s ] <<<<< .. + +* Number of selectors 41942960 +* pt2_n_tasks_max 870 +* Number of tasks 42693374 +* Number of fragmented tasks 13765 +* Number of threads for PT2 128 +* Memory (Gb) 62.58763508200646 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 98 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 59.897640 GB ] [ VIRT MEM : 79.164558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3842.094240 s ] [ CPU TIME: 18484.924222 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 72.816296 GB ] [ VIRT MEM : 97.522575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3847.263737 s ] [ CPU TIME: 19099.742674 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 72.819069 GB ] [ VIRT MEM : 97.522575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3847.265231 s ] [ CPU TIME: 19099.936860 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 72.822090 GB ] [ VIRT MEM : 97.522575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3847.266369 s ] [ CPU TIME: 19100.084884 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 72.824608 GB ] [ VIRT MEM : 97.522575 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3847.267357 s ] [ CPU 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-263.598775 0.666E-04 0.264460 0.610E-03 0.004358 0.780E-05 43946.9901 + 3232 -263.598772 0.665E-04 0.264431 0.608E-03 0.004357 0.778E-05 43951.9993 + 3237 -263.598771 0.664E-04 0.264426 0.608E-03 0.004357 0.778E-05 43955.2581 + 3250 -263.598769 0.663E-04 0.264410 0.606E-03 0.004357 0.776E-05 43971.5096 + 3254 -263.598771 0.662E-04 0.264431 0.606E-03 0.004357 0.776E-05 43977.0975 + 3285 -263.598781 0.659E-04 0.264534 0.603E-03 0.004358 0.772E-05 44017.9279 + 3286 -263.598780 0.659E-04 0.264529 0.603E-03 0.004358 0.772E-05 44102.7087 + 3351 -263.598780 0.651E-04 0.264533 0.596E-03 0.004358 0.763E-05 44103.8113 + 3395 -263.598781 0.647E-04 0.264538 0.592E-03 0.004358 0.757E-05 44107.2396 + 3398 -263.598781 0.646E-04 0.264543 0.591E-03 0.004358 0.757E-05 44109.8805 + 3402 -263.598778 0.646E-04 0.264515 0.591E-03 0.004358 0.756E-05 44112.3685 + 3410 -263.598778 0.645E-04 0.264519 0.590E-03 0.004358 0.755E-05 44113.7288 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.357395008985724E-003 + ------- + +.. >>>>> [ RES MEM : 25.811123 GB ] [ VIRT MEM : 37.876965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48013.651400 s ] [ CPU TIME: 5628183.302754 s ] <<<<< .. + +* Number of generators 41942960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.811134 GB ] [ VIRT MEM : 37.876965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48014.537529 s ] [ CPU TIME: 5628184.188588 s ] <<<<< .. + +* Number of selectors 41942960 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9627625236014443 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.56567779 +# PT2 -0.03309799 0.00006451 +# rPT2 -0.03295440 0.00006423 +# +# E+PT2 -263.59877579 0.00006451 +# E+rPT2 -263.59863219 0.00006423 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 2.521779531124427E-003 + E = -263.565677794008 + Variance = 0.264501186873106 +/- 5.901505005727958E-004 + PT norm = 6.601056740390680E-002 +/- 5.722832493182023E-005 + PT2 = -3.309799465494457E-002 +/- 6.451030435203829E-005 + rPT2 = -3.295439931982425E-002 +/- 6.423042700996007E-005 + E+PT2 = -263.598775788663 +/- 6.451030435203829E-005 + E+rPT2 = -263.598632193328 +/- 6.423042700996007E-005 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 27.377106 GB ] [ VIRT MEM : 37.876965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48038.658876 s ] [ CPU TIME: 5630912.446690 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.63806463494 + Vee = 296.422596528638 + Vecp = 0.000000000000000E+000 + T = 263.398250091853 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.377201 GB ] [ VIRT MEM : 37.876965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48168.778448 s ] [ CPU TIME: 5647437.156629 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.377224 GB ] [ VIRT MEM : 37.876965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48169.063255 s ] [ CPU TIME: 5647473.321980 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.377224 GB ] [ VIRT MEM : 37.876965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48169.238426 s ] [ CPU TIME: 5647479.303507 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 27.377232 GB ] [ VIRT MEM : 37.876965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48170.833361 s ] [ CPU TIME: 5647565.997147 s ] <<<<< .. + +* Number of unique alpha determinants 3268590 +* Number of unique beta determinants 3267834 +* Saved determinants 83886080 + +.. >>>>> [ RES MEM : 40.910931 GB ] [ VIRT MEM : 51.399746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 52588.150745 s ] [ CPU TIME: 5660978.718019 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 134.6567568443716 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5656777940 0.002522 0.105E-02 + 1 -263.5729219214 0.002093 0.669E-04 + 2 -263.5730779832 0.002116 0.508E-05 + 3 -263.5730975553 0.002134 0.110E-05 + 4 -263.5731022985 0.002135 0.335E-06 + 5 -263.5731035846 0.002131 0.836E-07 + 6 -263.5731039301 0.002129 0.271E-07 + 7 -263.5731040398 0.002129 0.830E-08 diff --git a/output/pyrimidine_opt.fci3.out b/output/pyrimidine_opt.fci3.out new file mode 100644 index 0000000..f4a825d --- /dev/null +++ b/output/pyrimidine_opt.fci3.out @@ -0,0 +1,633 @@ +Master : irene4070 +Slaves : irene4251,irene4194,irene4250,irene4082,irene4192,irene4078,irene4247,irene4252,irene4087 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 pyrimidine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 26/06/2021 19:25:24 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : pyrimidine_opt + + +Task server running : tcp://10.131.0.71:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000253 s ] [ CPU TIME: 0.040860 s ] <<<<< .. + +* mo_num 104 + MO map initialized: 14908530 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.045700 s ] [ CPU TIME: 0.247793 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019028 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113136 s ] [ CPU TIME: 8.809474 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019028 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.171562 s ] [ CPU TIME: 16.229402 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019028 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.207882 s ] [ CPU TIME: 20.842574 s ] <<<<< .. + + AO map initialized : 18638565 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.233640 s ] [ CPU TIME: 24.107567 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.238714 s ] [ CPU TIME: 24.752647 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.270337 s ] [ CPU TIME: 28.742110 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.272665 s ] [ CPU TIME: 29.040437 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019371 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.302580 s ] [ CPU TIME: 32.793777 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.307092 s ] [ CPU TIME: 33.295519 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.308281 s ] [ CPU TIME: 33.444767 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019588 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.311601 s ] [ CPU TIME: 33.859196 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022064 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.380406 s ] [ CPU TIME: 38.351267 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022282 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.382894 s ] [ CPU TIME: 38.674002 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022377 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.386524 s ] [ CPU TIME: 39.135596 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022385 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.395785 s ] [ CPU TIME: 40.312365 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022408 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.464168 s ] [ CPU TIME: 48.996900 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.278060 +C 6.000000 0.000000 0.000000 -1.378035 +C 6.000000 0.000000 1.181508 -0.650197 +C 6.000000 0.000000 -1.181508 -0.650197 +N 7.000000 0.000000 1.197074 0.685918 +N 7.000000 0.000000 -1.197074 0.685918 +H 1.000000 0.000000 0.000000 2.358968 +H 1.000000 0.000000 0.000000 -2.456022 +H 1.000000 0.000000 2.143958 -1.144884 +H 1.000000 0.000000 -2.143958 -1.144884 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0780 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 112.389907836914 MB + Number of AO integrals : 9723683 + cpu time : 369.384322000000 s + wall time : 3.22285795211792 s ( x 114.613900918983 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.158566 GB ] [ VIRT MEM : 8.988747 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.451651 s ] [ CPU TIME: 390.273128 s ] <<<<< .. + + Read mo_coef + Buffers : 39.22267 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083427 GB ] [ VIRT MEM : 12.277622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.561807 s ] [ CPU TIME: 398.520609 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 1.083427 GB ] [ VIRT MEM : 12.277622 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.571662 s ] [ CPU TIME: 399.776889 s ] <<<<< .. + + 72.72727 % in 3.52324700355530 s 284.366699218750 MB + Molecular integrals provided: + Size of MO map 284.366718292236 MB + Number of MO integrals: 14907681 + cpu time : 424.931400000000 s + wall time : 4.41992998123169 s ( x 96.1398487768771 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.130913 GB ] [ VIRT MEM : 10.001019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.206791 s ] [ CPU TIME: 840.209335 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.131020 GB ] [ VIRT MEM : 10.001019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.207948 s ] [ CPU TIME: 840.209827 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.131020 GB ] [ VIRT MEM : 10.001019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.259306 s ] [ CPU TIME: 840.211147 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.131020 GB ] [ VIRT MEM : 10.001019 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.259877 s ] [ CPU TIME: 840.211421 s ] <<<<< .. + +* Dimension of the psi arrays 83886080 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 6.137001 GB ] [ VIRT MEM : 15.002003 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 344.510120 s ] [ CPU TIME: 3928.304986 s ] <<<<< .. + + Read psi_coef 83886080 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 7.387043 GB ] [ VIRT MEM : 16.252987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 432.730756 s ] [ CPU TIME: 4755.586777 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 7.387043 GB ] [ VIRT MEM : 16.252987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 432.731417 s ] [ CPU TIME: 4755.587112 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.387043 GB ] [ VIRT MEM : 16.252987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 432.732007 s ] [ CPU TIME: 4755.587383 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 3268590 +* Number of unique beta determinants 3267834 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.970039 GB ] [ VIRT MEM : 35.747993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.756304 s ] [ CPU TIME: 9376.513019 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.970039 GB ] [ VIRT MEM : 35.747993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.815509 s ] [ CPU TIME: 9381.253217 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 20.970039 GB ] [ VIRT MEM : 35.747993 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.825261 s ] [ CPU TIME: 9381.781565 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.981163 GB ] [ VIRT MEM : 35.803478 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.018726 s ] [ CPU TIME: 9406.299133 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.981163 GB ] [ VIRT MEM : 35.803478 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.023293 s ] [ CPU TIME: 9406.881029 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 20.983551 GB ] [ VIRT MEM : 35.803478 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 534.127451 s ] [ CPU TIME: 9420.213721 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 20.432110 GB ] [ VIRT MEM : 30.319435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5129.172256 s ] [ CPU TIME: 15611.885315 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 20.432110 GB ] [ VIRT MEM : 30.319435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5129.172430 s ] [ CPU TIME: 15611.885459 s ] <<<<< .. + +* Nuclear repulsion energy 209.2515402204424 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 20.432251 GB ] [ VIRT MEM : 30.319435 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5129.185859 s ] [ CPU TIME: 15611.885828 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 25.119846 GB ] [ VIRT MEM : 35.009396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5133.647665 s ] [ CPU TIME: 15641.329043 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 25.120781 GB ] [ VIRT MEM : 35.009529 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5134.033857 s ] [ CPU TIME: 15657.514725 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 27.573982 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5150.701263 s ] [ CPU TIME: 15827.794129 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.573982 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5150.708511 s ] [ CPU TIME: 15827.794567 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5150.723992 s ] [ CPU TIME: 15827.794927 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5150.772287 s ] [ CPU TIME: 15827.795344 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5150.794153 s ] [ CPU TIME: 15827.795706 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5150.800199 s ] [ CPU TIME: 15827.796031 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5150.812763 s ] [ CPU TIME: 15827.796372 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 27.573986 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5150.955988 s ] [ CPU TIME: 15827.796790 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 27.589100 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5150.974773 s ] [ CPU TIME: 15830.142036 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 27.589100 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5150.985658 s ] [ CPU TIME: 15831.528461 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 27.589100 GB ] [ VIRT MEM : 37.421528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5150.994183 s ] [ CPU TIME: 15832.611821 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 30.089176 GB ] [ VIRT MEM : 39.922020 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5151.763546 s ] [ CPU TIME: 15854.731951 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 30.706356 GB ] [ VIRT MEM : 40.547512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5152.659405 s ] [ CPU TIME: 15969.302737 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 30.706356 GB ] [ VIRT MEM : 40.547512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5152.698452 s ] [ CPU TIME: 15974.265079 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 30.706356 GB ] [ VIRT MEM : 40.547512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5152.759301 s ] [ CPU TIME: 15981.992066 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.706356 GB ] [ VIRT MEM : 40.547512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5152.759572 s ] [ CPU TIME: 15982.028372 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 134.6567568443716 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -263.5656777940 0.002522 0.105E-02 + 1 -263.5729546626 0.002114 0.307E-04 + 2 -263.5730797287 0.002125 0.473E-05 + 3 -263.5730971552 0.002133 0.109E-05 + 4 -263.5731022965 0.002131 0.314E-06 + 5 -263.5731036072 0.002128 0.779E-07 + 6 -263.5731039438 0.002128 0.259E-07 + 7 -263.5731040477 0.002128 0.736E-08 + 8 -263.5731040797 0.002128 0.244E-08 + 9 -263.5731040894 0.002128 0.699E-09 + 10 -263.5731040924 0.002128 0.221E-09 + 11 -263.5731040934 0.002128 0.682E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 122.068176 GB ] [ VIRT MEM : 145.719658 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50418.536553 s ] [ CPU TIME: 92385.937908 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.193214 GB ] [ VIRT MEM : 42.592197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50427.465721 s ] [ CPU TIME: 92394.820493 s ] <<<<< .. + +* Energy of state 1 -263.5731040933838 +* S^2 of state 1 0.2128461722136940E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 27.061775 GB ] [ VIRT MEM : 39.466908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51023.292155 s ] [ CPU TIME: 96554.036121 s ] <<<<< .. + +* Number of generators 83885874 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 30.477520 GB ] [ VIRT MEM : 42.857052 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51026.495761 s ] [ CPU TIME: 96574.946048 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 31.106728 GB ] [ VIRT MEM : 43.482544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51027.381881 s ] [ CPU TIME: 96688.301816 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 31.106728 GB ] [ VIRT MEM : 43.482544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51027.393380 s ] [ CPU TIME: 96689.740920 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 31.087761 GB ] [ VIRT MEM : 43.427460 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51079.174776 s ] [ CPU TIME: 97333.156784 s ] <<<<< .. + +* Number of selectors 83885874 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 42.348793 GB ] [ VIRT MEM : 54.678951 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51085.060125 s ] [ CPU TIME: 97365.494682 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -263.5731040933838 + +.. >>>>> [ RES MEM : 50.168999 GB ] [ VIRT MEM : 62.496185 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51159.475507 s ] [ CPU TIME: 104335.319892 s ] <<<<< .. + +* Number of generators 83885874 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 50.168999 GB ] [ VIRT MEM : 62.496185 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51161.224852 s ] [ CPU TIME: 104337.068720 s ] <<<<< .. + +* Number of selectors 83885874 +* pt2_n_tasks_max 870 +* Number of tasks 84688470 +* Number of fragmented tasks 15088 +* Number of threads for PT2 128 +* Memory (Gb) 67.16106823079288 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 98 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 100 101 102 + 103 104 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 86.484550 GB ] [ VIRT MEM : 119.682381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51387.272401 s ] [ CPU TIME: 109148.973786 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 107.924332 GB ] [ VIRT MEM : 154.253929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51397.550894 s ] [ CPU TIME: 110327.334375 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 108.073238 GB ] [ VIRT MEM : 154.253929 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51397.589440 s ] [ CPU TIME: 110332.268427 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 108.116241 GB ] [ VIRT MEM : 153.627945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51397.640333 s ] [ CPU TIME: 110338.391571 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 107.927879 GB ] [ VIRT MEM : 152.375977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51397.655754 s ] [ CPU TIME: 110339.557522 s ] <<<<< .. + + 3 -263.601987 0.177E-02 0.243543 0.248E-01 0.003630 0.122E-03 8950.7537 + 4 -263.600659 0.187E-02 0.228380 0.235E-01 0.003517 0.148E-03 10525.8213 + 5 -263.600320 0.146E-02 0.225197 0.181E-01 0.003479 0.119E-03 11975.0377 + 6 -263.600974 0.136E-02 0.233194 0.168E-01 0.003535 0.112E-03 13381.0184 + 7 -263.600849 0.115E-02 0.232729 0.141E-01 0.003509 0.976E-04 14286.0302 + 8 -263.601222 0.106E-02 0.235305 0.124E-01 0.003561 0.994E-04 15664.8161 + 9 -263.601228 0.933E-03 0.234544 0.109E-01 0.003571 0.880E-04 16998.3974 + 10 -263.600933 0.884E-03 0.232925 0.986E-02 0.003524 0.927E-04 17221.9174 + 11 -263.600637 0.853E-03 0.229278 0.965E-02 0.003500 0.869E-04 17482.8784 + 12 -263.600526 0.785E-03 0.227927 0.889E-02 0.003491 0.797E-04 18346.9102 + 13 -263.600547 0.720E-03 0.227966 0.816E-02 0.003495 0.733E-04 18574.3611 + 14 -263.600493 0.668E-03 0.227264 0.758E-02 0.003491 0.679E-04 19449.1161 + 15 -263.600232 0.675E-03 0.224873 0.745E-02 0.003459 0.709E-04 20097.1258 + 16 -263.600331 0.640E-03 0.225170 0.697E-02 0.003479 0.694E-04 20129.7133 + 17 -263.600164 0.624E-03 0.223136 0.686E-02 0.003466 0.666E-04 20355.9550 + 18 -263.600412 0.639E-03 0.226030 0.709E-02 0.003489 0.669E-04 20804.1387 + 19 -263.600230 0.632E-03 0.224374 0.691E-02 0.003467 0.669E-04 21913.2388 + 20 -263.600414 0.627E-03 0.226029 0.676E-02 0.003487 0.664E-04 22828.8944 + 21 -263.600267 0.614E-03 0.224605 0.659E-02 0.003471 0.650E-04 23018.8613 + 22 -263.599980 0.653E-03 0.221711 0.692E-02 0.003442 0.685E-04 23311.2687 + 23 -263.600207 0.664E-03 0.223822 0.695E-02 0.003468 0.702E-04 23515.8259 + 24 -263.600273 0.639E-03 0.224561 0.669E-02 0.003473 0.674E-04 23970.7425 + 25 -263.600449 0.638E-03 0.226482 0.670E-02 0.003489 0.666E-04 24194.0055 + 26 -263.600627 0.639E-03 0.228523 0.675E-02 0.003504 0.657E-04 24334.9331 + 27 -263.600529 0.622E-03 0.227294 0.661E-02 0.003497 0.636E-04 25246.1127 + 28 -263.600567 0.601E-03 0.227735 0.639E-02 0.003500 0.613E-04 25930.5206 + 29 -263.600541 0.580E-03 0.228259 0.619E-02 0.003489 0.603E-04 26481.2272 + 30 -263.600540 0.561E-03 0.228366 0.597E-02 0.003487 0.582E-04 27289.6473 + 31 -263.600704 0.566E-03 0.230033 0.601E-02 0.003504 0.586E-04 27497.2240 + 32 -263.600603 0.556E-03 0.228694 0.597E-02 0.003498 0.569E-04 28116.1202 + 33 -263.600675 0.544E-03 0.229418 0.583E-02 0.003505 0.555E-04 28324.6580 + 34 -263.600713 0.529E-03 0.230001 0.568E-02 0.003506 0.539E-04 29028.9159 + 35 -263.600715 0.514E-03 0.229853 0.552E-02 0.003508 0.524E-04 29272.6731 + 36 -263.600757 0.501E-03 0.230096 0.537E-02 0.003514 0.514E-04 29406.0732 + 37 -263.600758 0.487E-03 0.229992 0.522E-02 0.003515 0.499E-04 29589.3858 + 38 -263.600815 0.477E-03 0.230376 0.510E-02 0.003522 0.490E-04 29766.1740 + 39 -263.600658 0.491E-03 0.228840 0.519E-02 0.003505 0.509E-04 30032.1435 + 40 -263.600646 0.478E-03 0.228464 0.507E-02 0.003508 0.497E-04 30196.4685 + 41 -263.600611 0.468E-03 0.227962 0.497E-02 0.003506 0.485E-04 30679.0276 + 42 -263.600583 0.457E-03 0.227950 0.485E-02 0.003500 0.477E-04 31125.7483 + 43 -263.600583 0.446E-03 0.227858 0.474E-02 0.003500 0.466E-04 31656.0363 + 44 -263.600506 0.443E-03 0.227173 0.468E-02 0.003491 0.464E-04 31861.2464 + 45 -263.600657 0.458E-03 0.228390 0.473E-02 0.003510 0.492E-04 32106.7733 + 46 -263.600759 0.460E-03 0.229144 0.469E-02 0.003524 0.502E-04 32181.7196 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.523751058420707E-003 + ------- + +.. >>>>> [ RES MEM : 48.839081 GB ] [ VIRT MEM : 64.234642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83885.306355 s ] [ CPU TIME: 4211052.513172 s ] <<<<< .. + +* Number of generators 83885874 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 48.839092 GB ] [ VIRT MEM : 64.234642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83888.240462 s ] [ CPU TIME: 4211055.446561 s ] <<<<< .. + +* Number of selectors 83885874 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9689316021598103 + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -263.57310409 +# PT2 -0.02765506 0.00046001 +# rPT2 -0.02755796 0.00045839 +# +# E+PT2 -263.60075916 0.00046001 +# E+rPT2 -263.60066205 0.00045839 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 2.128461722136940E-003 + E = -263.573104093384 + Variance = 0.229144413271286 +/- 4.690191085660619E-003 + PT norm = 5.936119151786550E-002 +/- 4.229269945595013E-004 + PT2 = -2.765506367435874E-002 +/- 4.600084927933627E-004 + rPT2 = -2.755795629669036E-002 +/- 4.583932291669129E-004 + E+PT2 = -263.600759157058 +/- 4.600084927933627E-004 + E+rPT2 = -263.600662049680 +/- 4.583932291669129E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 51.967949 GB ] [ VIRT MEM : 64.238377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83922.461492 s ] [ CPU TIME: 4214665.833545 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 209.251540220442 + Ven = -1032.63765625300 + Vee = 296.400991152304 + Vecp = 0.000000000000000E+000 + T = 263.412020786870 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.968044 GB ] [ VIRT MEM : 64.238377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84374.440084 s ] [ CPU TIME: 4272513.089157 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.968063 GB ] [ VIRT MEM : 64.238377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84374.456552 s ] [ CPU TIME: 4272515.175785 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.968063 GB ] [ VIRT MEM : 64.238377 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84374.476769 s ] [ CPU TIME: 4272517.737231 s ] <<<<< .. + +Wall time: 23:26:24 + diff --git a/output/pyrrole_opt.fci.out b/output/pyrrole_opt.fci.out new file mode 100644 index 0000000..87407a6 --- /dev/null +++ b/output/pyrrole_opt.fci.out @@ -0,0 +1,6161 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 pyrrole_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 19/06/2021 03:50:32 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : pyrrole_opt + + +Task server running : tcp://10.131.16.143:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000308 s ] [ CPU TIME: 0.043708 s ] <<<<< .. + +* mo_num 95 + MO map initialized: 10399080 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018604 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.090317 s ] [ CPU TIME: 0.335100 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018948 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.404546 s ] [ CPU TIME: 39.801104 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018948 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.444128 s ] [ CPU TIME: 39.801928 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018948 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.455949 s ] [ CPU TIME: 39.802538 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019165 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.623292 s ] [ CPU TIME: 61.026443 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019165 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.624160 s ] [ CPU TIME: 61.137445 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.856218 s ] [ CPU TIME: 90.555746 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.859861 s ] [ CPU TIME: 91.019505 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.918337 s ] [ CPU TIME: 98.398426 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019325 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.994346 s ] [ CPU TIME: 107.994617 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019325 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.997952 s ] [ CPU TIME: 108.452471 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019501 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.114808 s ] [ CPU TIME: 123.289306 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022118 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.214271 s ] [ CPU TIME: 131.687284 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022232 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.218107 s ] [ CPU TIME: 132.178426 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022354 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.419399 s ] [ CPU TIME: 157.743737 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022366 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.581028 s ] [ CPU TIME: 178.269523 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022388 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.790454 s ] [ CPU TIME: 204.869451 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.121457 0.331670 +C 6.000000 0.000000 -1.121457 0.331670 +C 6.000000 0.000000 0.712108 -0.981660 +C 6.000000 0.000000 -0.712108 -0.981660 +N 7.000000 0.000000 0.000000 1.116217 +H 1.000000 0.000000 0.000000 2.118071 +H 1.000000 0.000000 2.104265 0.766408 +H 1.000000 0.000000 -2.104265 0.766408 +H 1.000000 0.000000 1.358539 -1.840675 +H 1.000000 0.000000 -1.358539 -1.840675 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0019 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 79.9365100860596 MB + Number of AO integrals : 6728921 + cpu time : 402.024698000000 s + wall time : 3.44854712486267 s ( x 116.577991671205 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.117405 GB ] [ VIRT MEM : 8.955414 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.920649 s ] [ CPU TIME: 443.663761 s ] <<<<< .. + + Read mo_coef + Buffers : 29.57607 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.765774 GB ] [ VIRT MEM : 11.693024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.245428 s ] [ CPU TIME: 463.468641 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.765774 GB ] [ VIRT MEM : 11.693024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.251170 s ] [ CPU TIME: 464.201817 s ] <<<<< .. + + 2.000000 % in 2.69755911827087 s 195.232471466064 MB + Molecular integrals provided: + Size of MO map 195.232471466064 MB + Number of MO integrals: 10399080 + cpu time : 331.296231000000 s + wall time : 3.58547496795654 s ( x 92.3995381255763 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.660347 GB ] [ VIRT MEM : 9.508167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.501420 s ] [ CPU TIME: 774.571837 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.660347 GB ] [ VIRT MEM : 9.508167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.519645 s ] [ CPU TIME: 776.887147 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.660347 GB ] [ VIRT MEM : 9.508167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.536811 s ] [ CPU TIME: 779.067803 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.660347 GB ] [ VIRT MEM : 9.508167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.537761 s ] [ CPU TIME: 779.189073 s ] <<<<< .. + +* Dimension of the psi arrays 163840 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.665234 GB ] [ VIRT MEM : 9.513062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.542978 s ] [ CPU TIME: 779.852778 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.665966 GB ] [ VIRT MEM : 9.513062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.558068 s ] [ CPU TIME: 781.773031 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.665966 GB ] [ VIRT MEM : 9.513062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.559039 s ] [ CPU TIME: 781.895720 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.413303 GB ] [ VIRT MEM : 11.400856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.861281 s ] [ CPU TIME: 816.738373 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.413303 GB ] [ VIRT MEM : 11.400856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.862113 s ] [ CPU TIME: 816.786417 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.413303 GB ] [ VIRT MEM : 11.400856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.964822 s ] [ CPU TIME: 818.118205 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.421001 GB ] [ VIRT MEM : 11.456341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.143712 s ] [ CPU TIME: 840.738274 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.421001 GB ] [ VIRT MEM : 11.456341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.144748 s ] [ CPU TIME: 840.873136 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.422050 GB ] [ VIRT MEM : 11.456341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.240551 s ] [ CPU TIME: 853.134991 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.422050 GB ] [ VIRT MEM : 11.456341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.241642 s ] [ CPU TIME: 853.274095 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.422050 GB ] [ VIRT MEM : 11.456341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.241896 s ] [ CPU TIME: 853.307644 s ] <<<<< .. + +* Nuclear repulsion energy 161.2755758666519 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.422050 GB ] [ VIRT MEM : 11.456341 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.242819 s ] [ CPU TIME: 853.424191 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.430950 GB ] [ VIRT MEM : 11.464931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.426000 s ] [ CPU TIME: 876.689155 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.465065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.091066 s ] [ CPU TIME: 963.503918 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.111580 s ] [ CPU TIME: 966.062767 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.112659 s ] [ CPU TIME: 966.201333 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.117763 s ] [ CPU TIME: 966.848903 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.121798 s ] [ CPU TIME: 967.361944 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.125825 s ] [ CPU TIME: 967.874078 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.126838 s ] [ CPU TIME: 968.002934 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.127578 s ] [ CPU TIME: 968.097413 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.128532 s ] [ CPU TIME: 968.219150 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.431381 GB ] [ VIRT MEM : 11.469959 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.129636 s ] [ CPU TIME: 968.359873 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 1.473789 GB ] [ VIRT MEM : 11.519814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.145047 s ] [ CPU TIME: 970.186128 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.473789 GB ] [ VIRT MEM : 11.519814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.145906 s ] [ CPU TIME: 970.298532 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.473789 GB ] [ VIRT MEM : 11.519814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.146954 s ] [ CPU TIME: 970.427845 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.473995 GB ] [ VIRT MEM : 11.519814 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.155200 s ] [ CPU TIME: 971.474288 s ] <<<<< .. + +* Energy of state 1 -208.8264042465374 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.474152 GB ] [ VIRT MEM : 11.520004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.329203 s ] [ CPU TIME: 1077.649049 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.474152 GB ] [ VIRT MEM : 11.520004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.337115 s ] [ CPU TIME: 1078.657348 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.474152 GB ] [ VIRT MEM : 11.520004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.344941 s ] [ CPU TIME: 1079.648183 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.474152 GB ] [ VIRT MEM : 11.520004 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.353591 s ] [ CPU TIME: 1080.749387 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.475334 GB ] [ VIRT MEM : 11.531036 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.354226 s ] [ CPU TIME: 1080.830731 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.475559 GB ] [ VIRT MEM : 11.538490 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.355483 s ] [ CPU TIME: 1080.990906 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8264042465374 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 90 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 91 92 93 94 95 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.480316 GB ] [ VIRT MEM : 11.545597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.855501 s ] [ CPU TIME: 1108.712766 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.480392 GB ] [ VIRT MEM : 11.545597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.960903 s ] [ CPU TIME: 1108.812168 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.480392 GB ] [ VIRT MEM : 11.545597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.968830 s ] [ CPU TIME: 1108.812443 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.480392 GB ] [ VIRT MEM : 11.545597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.969767 s ] [ CPU TIME: 1108.812671 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.480392 GB ] [ VIRT MEM : 11.545597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.971210 s ] [ CPU TIME: 1108.812906 s ] <<<<< .. + + Overlap of perturbed states: + 0.391521542904672 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.3560666556270633E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.82640425 +# PT2 -0.86692646 0.00000000 +# rPT2 -0.62300614 0.00000000 +# +# E+PT2 -209.69333071 0.00000000 +# E+rPT2 -209.44941039 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -208.826404246537 + Variance = 2.29627806413918 +/- 0.000000000000000E+000 + PT norm = 0.625716823255274 +/- 0.000000000000000E+000 + PT2 = -0.866926464931123 +/- 0.000000000000000E+000 + rPT2 = -0.623006139826980 +/- 0.000000000000000E+000 + E+PT2 = -209.693330711468 +/- 0.000000000000000E+000 + E+rPT2 = -209.449410386364 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.480644 GB ] [ VIRT MEM : 11.545597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.284323 s ] [ CPU TIME: 1109.129274 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.181455513756 + Vee = 231.262145294634 + Vecp = 0.000000000000000E+000 + T = 208.817330105933 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.488747 GB ] [ VIRT MEM : 11.580753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.845386 s ] [ CPU TIME: 1156.803848 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.488750 GB ] [ VIRT MEM : 11.580753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.034346 s ] [ CPU TIME: 1173.128826 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.488750 GB ] [ VIRT MEM : 11.580753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.276596 s ] [ CPU TIME: 1196.286624 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.488750 GB ] [ VIRT MEM : 11.580753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.846240 s ] [ CPU TIME: 1251.758486 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.489193 GB ] [ VIRT MEM : 11.580753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.869642 s ] [ CPU TIME: 1254.715827 s ] <<<<< .. + +* Energy of state 1 -208.8863955315194 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.489414 GB ] [ VIRT MEM : 11.580753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.731958 s ] [ CPU TIME: 1285.864064 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 : 1.489414 GB ] [ VIRT MEM : 11.580753 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.732553 s ] [ CPU TIME: 1285.946407 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.8863955315194 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.298163063939331 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9155524378072070E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.88639553 +# PT2 -0.74426636 0.00000000 +# rPT2 -0.57332270 0.00000000 +# +# E+PT2 -209.63066189 0.00000000 +# E+rPT2 -209.45971823 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -208.886395531519 + Variance = 2.13161630145676 +/- 0.000000000000000E+000 + PT norm = 0.546043097144659 +/- 0.000000000000000E+000 + PT2 = -0.744266355672429 +/- 0.000000000000000E+000 + rPT2 = -0.573322702168032 +/- 0.000000000000000E+000 + E+PT2 = -209.630661887192 +/- 0.000000000000000E+000 + E+rPT2 = -209.459718233687 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.326434225299 + Vee = 231.222301884420 + Vecp = 0.000000000000000E+000 + T = 208.942160942708 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6230 -209.57866578 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.501633 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.094993 s ] [ CPU TIME: 1401.144594 s ] <<<<< .. + +* Energy of state 1 -208.9433366716340 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.501801 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.002451 s ] [ CPU TIME: 1433.027338 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 : 1.501801 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.002848 s ] [ CPU TIME: 1433.081812 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -208.9433366716340 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.246064238001757 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1805213252422513 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -208.94333667 +# PT2 -0.64892754 0.00000000 +# rPT2 -0.52078177 0.00000000 +# +# E+PT2 -209.59226421 0.00000000 +# E+rPT2 -209.46411844 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -208.943336671634 + Variance = 1.96574187607281 +/- 0.000000000000000E+000 + PT norm = 0.496048624634478 +/- 0.000000000000000E+000 + PT2 = -0.648927537559791 +/- 0.000000000000000E+000 + rPT2 = -0.520781768522977 +/- 0.000000000000000E+000 + E+PT2 = -209.592264209194 +/- 0.000000000000000E+000 + E+rPT2 = -209.464118440157 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.349586038107 + Vee = 231.121811675611 + Vecp = 0.000000000000000E+000 + T = 209.008861824210 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5733 -209.50773295 + -0.6230 -209.53977213 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.502686 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.187304 s ] [ CPU TIME: 1596.117313 s ] <<<<< .. + +* Energy of state 1 -209.0034556430129 +* S^2 of state 1 0.2051460117889737E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.503868 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.460311 s ] [ CPU TIME: 1747.570870 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 16 +* Number of unique alpha determinants 16 + +.. >>>>> [ RES MEM : 1.503868 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.461154 s ] [ CPU TIME: 1747.650190 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.0034556430129 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.197229951024965 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2741076635413833 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.00345564 +# PT2 -0.55433432 0.00000000 +# rPT2 -0.46301407 0.00000000 +# +# E+PT2 -209.55778996 0.00000000 +# E+rPT2 -209.46646972 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 2.051460117889737E-002 + E = -209.003455643013 + Variance = 1.79157072749280 +/- 0.000000000000000E+000 + PT norm = 0.444105788101174 +/- 0.000000000000000E+000 + PT2 = -0.554334315836657 +/- 0.000000000000000E+000 + rPT2 = -0.463014072912295 +/- 0.000000000000000E+000 + E+PT2 = -209.557789958850 +/- 0.000000000000000E+000 + E+rPT2 = -209.466469715925 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.385684450192 + Vee = 231.027059187719 + Vecp = 0.000000000000000E+000 + T = 209.079593752809 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5208 -209.48531544 + -0.5733 -209.49502756 + -0.6230 -209.51614700 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.506927 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.945098 s ] [ CPU TIME: 1935.163154 s ] <<<<< .. + +* Energy of state 1 -209.0385100498534 +* S^2 of state 1 0.3327763096018613E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.506935 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.229457 s ] [ CPU TIME: 2102.055368 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 24 +* Number of unique alpha determinants 24 + +.. >>>>> [ RES MEM : 1.506935 GB ] [ VIRT MEM : 11.589344 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.229897 s ] [ CPU TIME: 2102.115763 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.0385100498534 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.174048243353397 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3285848890203910 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.03851005 +# PT2 -0.50353806 0.00000000 +# rPT2 -0.42889043 0.00000000 +# +# E+PT2 -209.54204811 0.00000000 +# E+rPT2 -209.46740048 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 3.327763096018613E-002 + E = -209.038510049853 + Variance = 1.68349146891129 +/- 0.000000000000000E+000 + PT norm = 0.417190895578267 +/- 0.000000000000000E+000 + PT2 = -0.503538055831604 +/- 0.000000000000000E+000 + rPT2 = -0.428890429913991 +/- 0.000000000000000E+000 + E+PT2 = -209.542048105685 +/- 0.000000000000000E+000 + E+rPT2 = -209.467400479767 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.378447401626 + Vee = 230.963437834913 + Vecp = 0.000000000000000E+000 + T = 209.100923650207 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4630 -209.47909899 + -0.5208 -209.48306267 + -0.5733 -209.49045342 + -0.6230 -209.50649794 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.509579 GB ] [ VIRT MEM : 11.592613 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.072678 s ] [ CPU TIME: 2292.590013 s ] <<<<< .. + +* Energy of state 1 -209.0809046757907 +* S^2 of state 1 0.2929114444624810E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.509834 GB ] [ VIRT MEM : 11.592796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.876949 s ] [ CPU TIME: 2468.110640 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 49 +* Number of unique alpha determinants 49 + +.. >>>>> [ RES MEM : 1.509834 GB ] [ VIRT MEM : 11.592796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.878138 s ] [ CPU TIME: 2468.213785 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.0809046757907 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.150219015550818 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3904420904127893 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.08090468 +# PT2 -0.45304244 0.00000000 +# rPT2 -0.39387494 0.00000000 +# +# E+PT2 -209.53394712 0.00000000 +# E+rPT2 -209.47477961 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 2.929114444624810E-002 + E = -209.080904675791 + Variance = 1.56251101658514 +/- 0.000000000000000E+000 + PT norm = 0.387580979346017 +/- 0.000000000000000E+000 + PT2 = -0.453042444512168 +/- 0.000000000000000E+000 + rPT2 = -0.393874938935186 +/- 0.000000000000000E+000 + E+PT2 = -209.533947120303 +/- 0.000000000000000E+000 + E+rPT2 = -209.474779614726 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.364091698685 + Vee = 230.894473187877 + Vecp = 0.000000000000000E+000 + T = 209.113137968366 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4289 -209.55778449 + -0.4630 -209.52123197 + -0.5208 -209.50239733 + -0.5733 -209.50087784 + -0.6230 -209.51006689 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.519112 GB ] [ VIRT MEM : 11.597496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.474587 s ] [ CPU TIME: 2574.733649 s ] <<<<< .. + +* Energy of state 1 -209.1251556705161 +* S^2 of state 1 0.3405976345545979E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.519222 GB ] [ VIRT MEM : 11.597496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.083365 s ] [ CPU TIME: 2720.070280 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 73 +* Number of unique alpha determinants 73 + +.. >>>>> [ RES MEM : 1.519222 GB ] [ VIRT MEM : 11.597496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.084187 s ] [ CPU TIME: 2720.155362 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.1251556705161 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.122710782553329 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4548688344108505 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.12515567 +# PT2 -0.39899499 0.00000000 +# rPT2 -0.35538537 0.00000000 +# +# E+PT2 -209.52415066 0.00000000 +# E+rPT2 -209.48054104 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 3.405976345545979E-002 + E = -209.125155670516 + Variance = 1.45466419827542 +/- 0.000000000000000E+000 + PT norm = 0.350300988513205 +/- 0.000000000000000E+000 + PT2 = -0.398994986118282 +/- 0.000000000000000E+000 + rPT2 = -0.355385369338724 +/- 0.000000000000000E+000 + E+PT2 = -209.524150656634 +/- 0.000000000000000E+000 + E+rPT2 = -209.480541039855 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.372758143006 + Vee = 230.835319358026 + Vecp = 0.000000000000000E+000 + T = 209.136707247812 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3939 -209.53373795 + -0.4289 -209.54425840 + -0.4630 -209.52937587 + -0.5208 -209.51382217 + -0.5733 -209.50923212 + -0.6230 -209.51417368 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.533184 GB ] [ VIRT MEM : 11.601597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.585837 s ] [ CPU TIME: 2962.634082 s ] <<<<< .. + +* Energy of state 1 -209.1744333849211 +* S^2 of state 1 0.2651545776552888E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.533287 GB ] [ VIRT MEM : 11.601597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.320703 s ] [ CPU TIME: 3138.186984 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 130 +* Number of unique alpha determinants 129 + +.. >>>>> [ RES MEM : 1.533287 GB ] [ VIRT MEM : 11.601597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.322594 s ] [ CPU TIME: 3138.351954 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.1744333849211 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.101587222546282 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5230294087651314 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.17443338 +# PT2 -0.34740243 0.00000000 +# rPT2 -0.31536534 0.00000000 +# +# E+PT2 -209.52183581 0.00000000 +# E+rPT2 -209.48979872 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.651545776552888E-002 + E = -209.174433384921 + Variance = 1.32146848823242 +/- 0.000000000000000E+000 + PT norm = 0.318727505161199 +/- 0.000000000000000E+000 + PT2 = -0.347402426071393 +/- 0.000000000000000E+000 + rPT2 = -0.315365337361470 +/- 0.000000000000000E+000 + E+PT2 = -209.521835810992 +/- 0.000000000000000E+000 + E+rPT2 = -209.489798722283 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.358969787618 + Vee = 230.756196600549 + Vecp = 0.000000000000000E+000 + T = 209.152763935496 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3554 -209.56275099 + -0.3939 -209.54968917 + -0.4289 -209.55002357 + -0.4630 -209.53960738 + -0.5208 -209.52594623 + -0.5733 -209.51944441 + -0.6230 -209.52104317 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.547470 GB ] [ VIRT MEM : 11.610996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 62.634719 s ] [ CPU TIME: 3453.951620 s ] <<<<< .. + +* Energy of state 1 -209.2207134428257 +* S^2 of state 1 0.1895862740529331E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.547470 GB ] [ VIRT MEM : 11.610996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.038198 s ] [ CPU TIME: 3629.448909 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 236 +* Number of unique alpha determinants 236 + +.. >>>>> [ RES MEM : 1.547470 GB ] [ VIRT MEM : 11.610996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.039698 s ] [ CPU TIME: 3629.601429 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.2207134428257 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 8.314499498466552E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5852791580777217 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.22071344 +# PT2 -0.30093649 0.00000000 +# rPT2 -0.27783584 0.00000000 +# +# E+PT2 -209.52164994 0.00000000 +# E+rPT2 -209.49854928 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.895862740529331E-002 + E = -209.220713442826 + Variance = 1.20172515472017 +/- 0.000000000000000E+000 + PT norm = 0.288348738482875 +/- 0.000000000000000E+000 + PT2 = -0.300936494202694 +/- 0.000000000000000E+000 + rPT2 = -0.277835835087762 +/- 0.000000000000000E+000 + E+PT2 = -209.521649937028 +/- 0.000000000000000E+000 + E+rPT2 = -209.498549277913 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.354316807839 + Vee = 230.686433169176 + Vecp = 0.000000000000000E+000 + T = 209.171594329185 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3154 -209.56333079 + -0.3554 -209.56305221 + -0.3939 -209.55557600 + -0.4289 -209.55420691 + -0.4630 -209.54645901 + -0.5208 -209.53511321 + -0.5733 -209.52823600 + =========== =================== + +* Number of unique alpha determinants 409 +* Number of unique beta determinants 410 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.562263 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.101590 s ] [ CPU TIME: 3948.993498 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.562378 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.102659 s ] [ CPU TIME: 3949.133083 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.562378 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.103628 s ] [ CPU TIME: 3949.256862 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.562378 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.104890 s ] [ CPU TIME: 3949.416737 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.562378 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.105185 s ] [ CPU TIME: 3949.455030 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) 0.4088532179594040E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.2207134428 0.018959 0.154E-01 + 1 -209.2688929031 0.020491 0.166E-03 + 2 -209.2693098379 0.020785 0.343E-05 + 3 -209.2693187818 0.020718 0.670E-07 + 4 -209.2693189610 0.020715 0.134E-08 + 5 -209.2693189648 0.020714 0.282E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.562717 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.117455 s ] [ CPU TIME: 3951.021776 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.562717 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71.117715 s ] [ CPU TIME: 3951.057291 s ] <<<<< .. + +* Energy of state 1 -209.2693189647542 +* S^2 of state 1 0.2071430006588092E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.562897 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.131729 s ] [ CPU TIME: 4126.699685 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 53 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.562897 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.139045 s ] [ CPU TIME: 4126.795070 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.2693189647542 + +.. >>>>> [ RES MEM : 1.562973 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.141904 s ] [ CPU TIME: 4127.167844 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 53 + +.. >>>>> [ RES MEM : 1.562973 GB ] [ VIRT MEM : 11.611008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 77.148408 s ] [ CPU TIME: 4127.997020 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) 0.3322847038507461E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.524214 0.171E-03 1.077155 0.467E-02 0.066458 0.666E-04 1.2888 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.645477724895177E-002 + ------- + +.. >>>>> [ RES MEM : 1.580929 GB ] [ VIRT MEM : 11.640091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.789495 s ] [ CPU TIME: 4333.541930 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 53 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.580929 GB ] [ VIRT MEM : 11.640091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 78.796689 s ] [ CPU TIME: 4334.123117 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6485586791550468 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.26931896 +# PT2 -0.25467907 0.00014010 +# rPT2 -0.23880906 0.00013137 +# +# E+PT2 -209.52399803 0.00014010 +# E+rPT2 -209.50812803 0.00013137 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 2.071430006588092E-002 + E = -209.269318964754 + Variance = 1.07450488485381 +/- 1.513970590257295E-003 + PT norm = 0.257788241099069 +/- 6.238776710254346E-005 + PT2 = -0.254679067562395 +/- 1.400999099371272E-004 + rPT2 = -0.238809064383742 +/- 1.313697616869717E-004 + E+PT2 = -209.523998032317 +/- 1.400999099371272E-004 + E+rPT2 = -209.508128029138 +/- 1.313697616869717E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.356644948840 + Vee = 230.612778243370 + Vecp = 0.000000000000000E+000 + T = 209.198971874063 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2778 -209.56674145 + -0.3154 -209.56523714 + -0.3554 -209.56439911 + -0.3939 -209.55945117 + -0.4289 -209.55770093 + -0.4630 -209.55175312 + -0.5208 -209.54247118 + =========== =================== + +* Number of unique alpha determinants 679 +* Number of unique beta determinants 679 + +.. >>>>> [ RES MEM : 1.585361 GB ] [ VIRT MEM : 11.640091 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.598888 s ] [ CPU TIME: 4480.358064 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) 0.7293403148651123E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.2693189648 0.020714 0.143E-01 + 1 -209.3174866598 0.017062 0.229E-03 + 2 -209.3180407497 0.016757 0.545E-05 + 3 -209.3180561956 0.016719 0.136E-06 + 4 -209.3180566098 0.016724 0.459E-08 + 5 -209.3180566235 0.016725 0.138E-09 + 6 -209.3180566239 0.016725 0.392E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.578106 GB ] [ VIRT MEM : 11.636433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.617007 s ] [ CPU TIME: 4482.675216 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.578106 GB ] [ VIRT MEM : 11.636433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.617277 s ] [ CPU TIME: 4482.715231 s ] <<<<< .. + +* Energy of state 1 -209.3180566239064 +* S^2 of state 1 0.1672469078086789E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.578686 GB ] [ VIRT MEM : 11.636433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.725928 s ] [ CPU TIME: 4658.448345 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.579613 GB ] [ VIRT MEM : 11.636433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.746830 s ] [ CPU TIME: 4660.334900 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.3180566239064 + +.. >>>>> [ RES MEM : 1.579674 GB ] [ VIRT MEM : 11.636433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.750461 s ] [ CPU TIME: 4660.801660 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 66 + +.. >>>>> [ RES MEM : 1.579674 GB ] [ VIRT MEM : 11.636433 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.755712 s ] [ CPU TIME: 4661.471342 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) 0.5778249055147171E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.529064 0.690E-03 0.948058 0.517E-02 0.051943 0.843E-04 2.2199 + 29 -209.529176 0.101E-03 0.948408 0.656E-03 0.051969 0.179E-04 3.2202 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.197695467288566E-002 + ------- + +.. >>>>> [ RES MEM : 1.640640 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.371936 s ] [ CPU TIME: 5116.104605 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.640640 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.378083 s ] [ CPU TIME: 5116.495963 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7091580575709101 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.31805662 +# PT2 -0.21116474 0.00007219 +# rPT2 -0.20073133 0.00006862 +# +# E+PT2 -209.52922136 0.00007219 +# E+rPT2 -209.51878796 0.00006862 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.672469078086789E-002 + E = -209.318056623906 + Variance = 0.948713321410538 +/- 5.252170724156853E-004 + PT norm = 0.227984549197716 +/- 2.535722612990581E-005 + PT2 = -0.211164735932272 +/- 7.219049918146615E-005 + rPT2 = -0.200731332558453 +/- 6.862365079462595E-005 + E+PT2 = -209.529221359839 +/- 7.219049918146615E-005 + E+rPT2 = -209.518787956465 +/- 6.862365079462595E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.339359815000 + Vee = 230.528518177841 + Vecp = 0.000000000000000E+000 + T = 209.217209146601 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2388 -209.57498304 + -0.2778 -209.57123803 + -0.3154 -209.56891615 + -0.3554 -209.56737448 + -0.3939 -209.56347100 + -0.4289 -209.56153366 + -0.4630 -209.55671921 + =========== =================== + +* Number of unique alpha determinants 1196 +* Number of unique beta determinants 1196 + +.. >>>>> [ RES MEM : 1.641483 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.549626 s ] [ CPU TIME: 5240.826915 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) 0.1359291747212410E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.3180566239 0.016725 0.124E-01 + 1 -209.3612274002 0.012584 0.182E-03 + 2 -209.3617994956 0.012352 0.583E-05 + 3 -209.3618172464 0.012272 0.240E-06 + 4 -209.3618179866 0.012252 0.971E-08 + 5 -209.3618180182 0.012251 0.411E-09 + 6 -209.3618180195 0.012251 0.169E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.645245 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.584081 s ] [ CPU TIME: 5245.237266 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.645245 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.584351 s ] [ CPU TIME: 5245.275222 s ] <<<<< .. + +* Energy of state 1 -209.3618180195003 +* S^2 of state 1 0.1225087564309509E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.645382 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.828435 s ] [ CPU TIME: 5421.249723 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 76 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.645382 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.834950 s ] [ CPU TIME: 5421.540057 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -209.3618180195003 + +.. >>>>> [ RES MEM : 1.645500 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.840015 s ] [ CPU TIME: 5422.190877 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 76 + +.. >>>>> [ RES MEM : 1.645500 GB ] [ VIRT MEM : 11.703880 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.844351 s ] [ CPU TIME: 5422.746831 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) 0.1068900540471077 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.534508 0.181E-03 0.830622 0.279E-02 0.039710 0.367E-04 3.9506 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.980718052668915E-002 + ------- + +.. >>>>> [ RES MEM : 1.751762 GB ] [ VIRT MEM : 11.797863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.238002 s ] [ CPU TIME: 5974.617523 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 76 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.751762 GB ] [ VIRT MEM : 11.797863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.242207 s ] [ CPU TIME: 5974.830637 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7619170989414814 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.36181802 +# PT2 -0.17324717 0.00013342 +# rPT2 -0.16661471 0.00012831 +# +# E+PT2 -209.53506519 0.00013342 +# E+rPT2 -209.52843273 0.00012831 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.225087564309509E-002 + E = -209.361818019500 + Variance = 0.833879302152137 +/- 9.381869185082620E-004 + PT norm = 0.199517368984981 +/- 5.572491189300668E-005 + PT2 = -0.173247169577790 +/- 1.334156631968322E-004 + rPT2 = -0.166614707824999 +/- 1.283080802820132E-004 + E+PT2 = -209.535065189078 +/- 1.334156631968322E-004 + E+rPT2 = -209.528432727325 +/- 1.283080802820132E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.326272778690 + Vee = 230.455984832298 + Vecp = 0.000000000000000E+000 + T = 209.232894060240 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2007 -209.57553471 + -0.2388 -209.57527165 + -0.2778 -209.57305994 + -0.3154 -209.57113361 + -0.3554 -209.56960888 + -0.3939 -209.56648044 + -0.4289 -209.56462268 + =========== =================== + +* Number of unique alpha determinants 2222 +* Number of unique beta determinants 2222 + +.. >>>>> [ RES MEM : 1.752850 GB ] [ VIRT MEM : 11.797863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.218526 s ] [ CPU TIME: 6129.158880 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) 0.2614995464682579E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.3618180195 0.012251 0.101E-01 + 1 -209.3978760628 0.008806 0.158E-03 + 2 -209.3983544857 0.008730 0.666E-05 + 3 -209.3983730147 0.008719 0.328E-06 + 4 -209.3983739994 0.008705 0.145E-07 + 5 -209.3983740441 0.008703 0.705E-09 + 6 -209.3983740463 0.008703 0.376E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.759491 GB ] [ VIRT MEM : 11.810104 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.279637 s ] [ CPU TIME: 6136.980028 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.757038 GB ] [ VIRT MEM : 11.805210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.280334 s ] [ CPU TIME: 6137.072242 s ] <<<<< .. + +* Energy of state 1 -209.3983740462940 +* S^2 of state 1 0.8703120578588545E-02 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.751129 GB ] [ VIRT MEM : 11.797863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.296866 s ] [ CPU TIME: 6314.059909 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 83 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.751129 GB ] [ VIRT MEM : 11.797863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.304265 s ] [ CPU TIME: 6314.534210 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -209.3983740462940 + +.. >>>>> [ RES MEM : 1.752052 GB ] [ VIRT MEM : 11.800964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.309119 s ] [ CPU TIME: 6315.156482 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 83 + +.. >>>>> [ RES MEM : 1.752052 GB ] [ VIRT MEM : 11.800964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 108.312856 s ] [ CPU TIME: 6315.633965 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10501 +* Number of fragmented tasks 261 +* Number of threads for PT2 128 +* Memory (Gb) 0.2051711112260818 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.541095 0.534E-03 0.734891 0.693E-02 0.030426 0.987E-04 3.6253 + 20 -209.541384 0.160E-03 0.737169 0.139E-02 0.030456 0.273E-04 5.0133 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.044419246175278E-002 + ------- + +.. >>>>> [ RES MEM : 1.989094 GB ] [ VIRT MEM : 12.036560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.983688 s ] [ CPU TIME: 7014.889465 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 83 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.989094 GB ] [ VIRT MEM : 12.036560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 113.987315 s ] [ CPU TIME: 7014.971929 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8040739646950332 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.39837405 +# PT2 -0.14305798 0.00013341 +# rPT2 -0.13883137 0.00012946 +# +# E+PT2 -209.54143203 0.00013341 +# E+rPT2 -209.53720542 0.00012946 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 8.703120578588545E-003 + E = -209.398374046294 + Variance = 0.738180488422077 +/- 1.216604496723993E-003 + PT norm = 0.174482642293590 +/- 5.334067055647778E-005 + PT2 = -0.143057980317544 +/- 1.334057799110996E-004 + rPT2 = -0.138831371329072 +/- 1.294643425495857E-004 + E+PT2 = -209.541432026612 +/- 1.334057799110996E-004 + E+rPT2 = -209.537205417623 +/- 1.294643425495857E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.309029158687 + Vee = 230.390440293241 + Vecp = 0.000000000000000E+000 + T = 209.244638952500 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1666 -209.58104193 + -0.2007 -209.57825024 + -0.2388 -209.57705429 + -0.2778 -209.57509723 + -0.3154 -209.57331660 + -0.3554 -209.57180928 + -0.3939 -209.56915308 + =========== =================== + +* Number of unique alpha determinants 4139 +* Number of unique beta determinants 4139 + +.. >>>>> [ RES MEM : 1.990810 GB ] [ VIRT MEM : 12.036560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.571743 s ] [ CPU TIME: 7083.953247 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) 0.5055542290210724E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.3983740463 0.008703 0.763E-02 + 1 -209.4276452998 0.006419 0.156E-03 + 2 -209.4280831924 0.006438 0.756E-05 + 3 -209.4281061939 0.006464 0.403E-06 + 4 -209.4281075110 0.006460 0.249E-07 + 5 -209.4281075882 0.006461 0.181E-08 + 6 -209.4281075937 0.006462 0.115E-09 + 7 -209.4281075941 0.006462 0.779E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.006699 GB ] [ VIRT MEM : 12.061970 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.715083 s ] [ CPU TIME: 7102.296419 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.998447 GB ] [ VIRT MEM : 12.046818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.716587 s ] [ CPU TIME: 7102.494583 s ] <<<<< .. + +* Energy of state 1 -209.4281075940856 +* S^2 of state 1 0.6462063661334306E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.999542 GB ] [ VIRT MEM : 12.046818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.483605 s ] [ CPU TIME: 7257.837603 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 90 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.989765 GB ] [ VIRT MEM : 12.036560 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.493836 s ] [ CPU TIME: 7258.747430 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -209.4281075940856 + +.. >>>>> [ RES MEM : 1.992210 GB ] [ VIRT MEM : 12.041153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.500409 s ] [ CPU TIME: 7259.588912 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 90 + +.. >>>>> [ RES MEM : 1.992210 GB ] [ VIRT MEM : 12.041153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.503534 s ] [ CPU TIME: 7259.989423 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21056 +* Number of fragmented tasks 288 +* Number of threads for PT2 128 +* Memory (Gb) 0.4016666993498802 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.544773 0.634E-03 0.637655 0.164E-02 0.023227 0.205E-03 4.5425 + 14 -209.546385 0.374E-03 0.649127 0.290E-02 0.023468 0.636E-04 5.5441 + 20 -209.546385 0.262E-03 0.648645 0.198E-02 0.023479 0.424E-04 6.7501 + 27 -209.546589 0.272E-03 0.650058 0.187E-02 0.023512 0.445E-04 7.7701 + 32 -209.546843 0.261E-03 0.651483 0.184E-02 0.023559 0.399E-04 8.8277 + 41 -209.546933 0.214E-03 0.652036 0.152E-02 0.023574 0.321E-04 9.8800 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.358121056749920E-002 + ------- + +.. >>>>> [ RES MEM : 2.343990 GB ] [ VIRT MEM : 12.380150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.090564 s ] [ CPU TIME: 8581.317486 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 90 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.343990 GB ] [ VIRT MEM : 12.380150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 127.094549 s ] [ CPU TIME: 8581.340727 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8377092978525243 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.42810759 +# PT2 -0.11887941 0.00019057 +# rPT2 -0.11614068 0.00018618 +# +# E+PT2 -209.54698701 0.00019057 +# E+rPT2 -209.54424827 0.00018618 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 6.462063661334306E-003 + E = -209.428107594086 + Variance = 0.652460631714110 +/- 1.360452804500609E-003 + PT norm = 0.153561748386436 +/- 9.306263837071341E-005 + PT2 = -0.118879413376213 +/- 1.905731158261325E-004 + rPT2 = -0.116140675648299 +/- 1.861827023187285E-004 + E+PT2 = -209.546987007462 +/- 1.905731158261325E-004 + E+rPT2 = -209.544248269734 +/- 1.861827023187285E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.298507399153 + Vee = 230.327247000234 + Vecp = 0.000000000000000E+000 + T = 209.267576938181 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1388 -209.58029660 + -0.1666 -209.58067468 + -0.2007 -209.57912417 + -0.2388 -209.57804271 + -0.2778 -209.57640902 + -0.3154 -209.57484448 + -0.3554 -209.57345256 + =========== =================== + +* Number of unique alpha determinants 7644 +* Number of unique beta determinants 7645 + +.. >>>>> [ RES MEM : 2.346909 GB ] [ VIRT MEM : 12.380150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 129.878145 s ] [ CPU TIME: 8744.501236 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) 0.9764470905065536E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4281075941 0.006462 0.541E-02 + 1 -209.4503309825 0.004776 0.209E-03 + 2 -209.4507087151 0.004726 0.150E-04 + 3 -209.4507419053 0.004732 0.949E-06 + 4 -209.4507448485 0.004724 0.687E-07 + 5 -209.4507450589 0.004724 0.575E-08 + 6 -209.4507450762 0.004724 0.471E-09 + 7 -209.4507450776 0.004724 0.388E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.381416 GB ] [ VIRT MEM : 12.430454 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.239022 s ] [ CPU TIME: 8790.691013 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.364922 GB ] [ VIRT MEM : 12.400173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 130.241528 s ] [ CPU TIME: 8791.016053 s ] <<<<< .. + +* Energy of state 1 -209.4507450775980 +* S^2 of state 1 0.4723882238366261E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.365379 GB ] [ VIRT MEM : 12.400173 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.695891 s ] [ CPU TIME: 8969.960405 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 96 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.345837 GB ] [ VIRT MEM : 12.380150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.712780 s ] [ CPU TIME: 8971.789700 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -209.4507450775980 + +.. >>>>> [ RES MEM : 2.346970 GB ] [ VIRT MEM : 12.380150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.731131 s ] [ CPU TIME: 8974.139362 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 96 + +.. >>>>> [ RES MEM : 2.346970 GB ] [ VIRT MEM : 12.380150 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.733826 s ] [ CPU TIME: 8974.484571 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 46145 +* Number of fragmented tasks 4207 +* Number of threads for PT2 128 +* Memory (Gb) 0.7946576371788978 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.551959 0.849E-03 0.584257 0.868E-02 0.018890 0.743E-04 5.3288 + 9 -209.551831 0.580E-03 0.583867 0.478E-02 0.018869 0.793E-04 6.7289 + 14 -209.551427 0.471E-03 0.579894 0.385E-02 0.018836 0.618E-04 8.0765 + 19 -209.551392 0.321E-03 0.580407 0.272E-02 0.018813 0.429E-04 9.3518 + 24 -209.551351 0.271E-03 0.580604 0.209E-02 0.018794 0.409E-04 10.4960 + 28 -209.551460 0.257E-03 0.581189 0.205E-02 0.018813 0.375E-04 11.5293 + 32 -209.551582 0.255E-03 0.581984 0.196E-02 0.018832 0.386E-04 12.7210 + 38 -209.551561 0.227E-03 0.581566 0.165E-02 0.018834 0.346E-04 13.7815 + 43 -209.551632 0.195E-03 0.582497 0.143E-02 0.018834 0.297E-04 15.0076 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.883320884138722E-002 + ------- + +.. >>>>> [ RES MEM : 2.964130 GB ] [ VIRT MEM : 13.002159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.508839 s ] [ CPU TIME: 10965.801395 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 96 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.964130 GB ] [ VIRT MEM : 13.002159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 151.511237 s ] [ CPU TIME: 10965.851597 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8626890766288364 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.45074508 +# PT2 -0.10088702 0.00018357 +# rPT2 -0.09902212 0.00018017 +# +# E+PT2 -209.55163210 0.00018357 +# E+rPT2 -209.54976719 0.00018017 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 4.723882238366261E-003 + E = -209.450745077598 + Variance = 0.582531842949656 +/- 1.352680241032285E-003 + PT norm = 0.137234138760686 +/- 1.019201869378589E-004 + PT2 = -0.100887019893388 +/- 1.835666687950547E-004 + rPT2 = -9.902211570833722E-002 +/- 1.801734250533568E-004 + E+PT2 = -209.551632097491 +/- 1.835666687950547E-004 + E+rPT2 = -209.549767193306 +/- 1.801734250533568E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.299471171360 + Vee = 230.283040725553 + Vecp = 0.000000000000000E+000 + T = 209.290109501557 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1161 -209.58169134 + -0.1388 -209.58094228 + -0.1666 -209.58091017 + -0.2007 -209.57975668 + -0.2388 -209.57878948 + -0.2778 -209.57738604 + -0.3154 -209.57600105 + =========== =================== + +* Number of unique alpha determinants 13665 +* Number of unique beta determinants 13666 + +.. >>>>> [ RES MEM : 2.970570 GB ] [ VIRT MEM : 13.002159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.104672 s ] [ CPU TIME: 11114.923683 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) 0.1866215877234936 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4507450776 0.004724 0.396E-02 + 1 -209.4684990859 0.004325 0.232E-03 + 2 -209.4688152249 0.004364 0.205E-04 + 3 -209.4688555898 0.004405 0.120E-05 + 4 -209.4688593254 0.004408 0.100E-06 + 5 -209.4688596402 0.004410 0.808E-08 + 6 -209.4688596658 0.004412 0.672E-09 + 7 -209.4688596680 0.004412 0.643E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.045673 GB ] [ VIRT MEM : 13.101292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.000629 s ] [ CPU TIME: 11229.088186 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.012749 GB ] [ VIRT MEM : 13.041714 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 155.005423 s ] [ CPU TIME: 11229.705060 s ] <<<<< .. + +* Energy of state 1 -209.4688596679827 +* S^2 of state 1 0.4412126254946282E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.973595 GB ] [ VIRT MEM : 13.002159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.598737 s ] [ CPU TIME: 11386.058839 s ] <<<<< .. + +* Number of generators 81918 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.979252 GB ] [ VIRT MEM : 13.002159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.630976 s ] [ CPU TIME: 11390.180485 s ] <<<<< .. + +* Number of selectors 81918 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -209.4688596679827 + +.. >>>>> [ RES MEM : 2.990562 GB ] [ VIRT MEM : 13.011948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.656351 s ] [ CPU TIME: 11393.432730 s ] <<<<< .. + +* Number of generators 81918 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.990562 GB ] [ VIRT MEM : 13.011948 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.658381 s ] [ CPU TIME: 11393.692870 s ] <<<<< .. + +* Number of selectors 81918 +* pt2_n_tasks_max 9 +* Number of tasks 93926 +* Number of fragmented tasks 4981 +* Number of threads for PT2 128 +* Memory (Gb) 1.580639205351472 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.554275 0.109E-02 0.513733 0.617E-02 0.015210 0.207E-03 9.2624 + 4 -209.555021 0.110E-02 0.517447 0.609E-02 0.015353 0.203E-03 10.9139 + 5 -209.555192 0.851E-03 0.518877 0.478E-02 0.015369 0.154E-03 12.1779 + 6 -209.555132 0.677E-03 0.517084 0.413E-02 0.015392 0.126E-03 13.5857 + 7 -209.555511 0.708E-03 0.519511 0.430E-02 0.015453 0.126E-03 14.7808 + 8 -209.555573 0.640E-03 0.520356 0.417E-02 0.015451 0.106E-03 15.9050 + 9 -209.555557 0.590E-03 0.521156 0.404E-02 0.015425 0.963E-04 17.1942 + 12 -209.555650 0.495E-03 0.522415 0.340E-02 0.015425 0.808E-04 18.4452 + 14 -209.555770 0.432E-03 0.522782 0.298E-02 0.015455 0.700E-04 19.8799 + 17 -209.555587 0.371E-03 0.521495 0.271E-02 0.015429 0.588E-04 21.1018 + 19 -209.555607 0.329E-03 0.522042 0.247E-02 0.015422 0.521E-04 22.6620 + 21 -209.555494 0.304E-03 0.521266 0.219E-02 0.015406 0.498E-04 23.7977 + 24 -209.555581 0.271E-03 0.521938 0.204E-02 0.015417 0.419E-04 25.3295 + 27 -209.555519 0.242E-03 0.521268 0.179E-02 0.015415 0.388E-04 26.7307 + 29 -209.555380 0.249E-03 0.520105 0.188E-02 0.015400 0.382E-04 28.2512 + 31 -209.555415 0.248E-03 0.520367 0.188E-02 0.015405 0.364E-04 29.3186 + 33 -209.555286 0.224E-03 0.519268 0.171E-02 0.015391 0.326E-04 30.4388 + 35 -209.555233 0.218E-03 0.518721 0.167E-02 0.015388 0.315E-04 31.6121 + 39 -209.555200 0.217E-03 0.518809 0.166E-02 0.015374 0.307E-04 32.7642 + 41 -209.555184 0.205E-03 0.518874 0.157E-02 0.015366 0.292E-04 33.9643 + 44 -209.555304 0.199E-03 0.519625 0.147E-02 0.015386 0.293E-04 35.1119 + 47 -209.555317 0.189E-03 0.519792 0.140E-02 0.015386 0.277E-04 36.2393 + 50 -209.555274 0.180E-03 0.519282 0.131E-02 0.015384 0.271E-04 37.2598 + 54 -209.555248 0.174E-03 0.519147 0.127E-02 0.015379 0.260E-04 38.4283 + 58 -209.555229 0.168E-03 0.518748 0.122E-02 0.015383 0.249E-04 39.5493 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.537352192363331E-002 + ------- + +.. >>>>> [ RES MEM : 4.248672 GB ] [ VIRT MEM : 14.346512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.169556 s ] [ CPU TIME: 16545.059473 s ] <<<<< .. + +* Number of generators 81918 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.248672 GB ] [ VIRT MEM : 14.346512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.171499 s ] [ CPU TIME: 16545.141240 s ] <<<<< .. + +* Number of selectors 81918 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8828004570784302 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.46885967 +# PT2 -0.08630489 0.00016372 +# rPT2 -0.08499816 0.00016124 +# +# E+PT2 -209.55516455 0.00016372 +# E+rPT2 -209.55385783 0.00016124 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 4.412126254946282E-003 + E = -209.468859667983 + Variance = 0.518273045990794 +/- 1.190101317694718E-003 + PT norm = 0.123990007353953 +/- 9.815374267820269E-005 + PT2 = -8.630488559281096E-002 +/- 1.637209021820813E-004 + rPT2 = -8.499816444819801E-002 +/- 1.612420440823695E-004 + E+PT2 = -209.555164553576 +/- 1.637209021820813E-004 + E+rPT2 = -209.553857832431 +/- 1.612420440823695E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.303177313745 + Vee = 230.246370254608 + Vecp = 0.000000000000000E+000 + T = 209.312371524503 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0990 -209.57865090 + -0.1161 -209.58021460 + -0.1388 -209.58038850 + -0.1666 -209.58056421 + -0.2007 -209.57981287 + -0.2388 -209.57905165 + -0.2778 -209.57788641 + =========== =================== + +* Number of unique alpha determinants 23782 +* Number of unique beta determinants 23780 + +.. >>>>> [ RES MEM : 4.267471 GB ] [ VIRT MEM : 14.346512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.270244 s ] [ CPU TIME: 16759.214361 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) 0.3544658981263638 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4688596680 0.004412 0.308E-02 + 1 -209.4836528152 0.003905 0.246E-03 + 2 -209.4839257810 0.003946 0.215E-04 + 3 -209.4839691579 0.003971 0.121E-05 + 4 -209.4839732267 0.003978 0.127E-06 + 5 -209.4839736291 0.003980 0.137E-07 + 6 -209.4839736735 0.003982 0.151E-08 + 7 -209.4839736785 0.003982 0.164E-09 + 8 -209.4839736791 0.003983 0.166E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.420498 GB ] [ VIRT MEM : 14.543301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.109810 s ] [ CPU TIME: 17209.563874 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.347286 GB ] [ VIRT MEM : 14.425129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 375.121809 s ] [ CPU TIME: 17211.101198 s ] <<<<< .. + +* Energy of state 1 -209.4839736790760 +* S^2 of state 1 0.3982629092317158E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.262512 GB ] [ VIRT MEM : 14.346512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 380.739706 s ] [ CPU TIME: 17399.418373 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.264912 GB ] [ VIRT MEM : 14.346512 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 380.840503 s ] [ CPU TIME: 17411.908685 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -209.4839736790760 + +.. >>>>> [ RES MEM : 4.287376 GB ] [ VIRT MEM : 14.367027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 380.910155 s ] [ CPU TIME: 17420.823727 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.287376 GB ] [ VIRT MEM : 14.367027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 380.912578 s ] [ CPU TIME: 17421.134034 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 184207 +* Number of fragmented tasks 5398 +* Number of threads for PT2 128 +* Memory (Gb) 3.152602310478687 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.559524 0.167E-02 0.470020 0.136E-01 0.012925 0.222E-03 29.0867 + 4 -209.558696 0.145E-02 0.463008 0.120E-01 0.012826 0.183E-03 33.8127 + 5 -209.559219 0.121E-02 0.467260 0.980E-02 0.012893 0.158E-03 37.7523 + 6 -209.560143 0.133E-02 0.475740 0.115E-01 0.012980 0.152E-03 41.9290 + 7 -209.559738 0.116E-02 0.473744 0.970E-02 0.012904 0.144E-03 44.8233 + 8 -209.559649 0.968E-03 0.472872 0.812E-02 0.012899 0.121E-03 48.5578 + 9 -209.559819 0.879E-03 0.474415 0.767E-02 0.012920 0.106E-03 52.1511 + 10 -209.559471 0.881E-03 0.471997 0.741E-02 0.012866 0.111E-03 53.8630 + 12 -209.559052 0.794E-03 0.469477 0.634E-02 0.012794 0.107E-03 55.6481 + 13 -209.559132 0.733E-03 0.469677 0.586E-02 0.012812 0.985E-04 57.3480 + 14 -209.559036 0.689E-03 0.468888 0.556E-02 0.012798 0.915E-04 59.4509 + 15 -209.559204 0.677E-03 0.470685 0.556E-02 0.012809 0.879E-04 61.4400 + 17 -209.559226 0.584E-03 0.470508 0.476E-02 0.012819 0.773E-04 62.6895 + 18 -209.559245 0.550E-03 0.470623 0.448E-02 0.012822 0.719E-04 64.3564 + 19 -209.559150 0.528E-03 0.469664 0.435E-02 0.012814 0.684E-04 66.5733 + 20 -209.559097 0.508E-03 0.468919 0.413E-02 0.012815 0.668E-04 68.7295 + 22 -209.559171 0.470E-03 0.469389 0.372E-02 0.012825 0.637E-04 70.2267 + 23 -209.559144 0.450E-03 0.469138 0.354E-02 0.012821 0.621E-04 71.4562 + 24 -209.559094 0.434E-03 0.468910 0.340E-02 0.012813 0.600E-04 72.7492 + 26 -209.559010 0.424E-03 0.467982 0.336E-02 0.012808 0.574E-04 74.6263 + 27 -209.559015 0.408E-03 0.467888 0.324E-02 0.012812 0.553E-04 76.4367 + 28 -209.559064 0.396E-03 0.468217 0.314E-02 0.012820 0.539E-04 78.5327 + 29 -209.559079 0.383E-03 0.468421 0.303E-02 0.012821 0.520E-04 80.4120 + 30 -209.558949 0.383E-03 0.467201 0.311E-02 0.012809 0.504E-04 83.3468 + 32 -209.558855 0.371E-03 0.466519 0.300E-02 0.012796 0.494E-04 84.6023 + 33 -209.558847 0.360E-03 0.466426 0.291E-02 0.012796 0.479E-04 85.7181 + 34 -209.558843 0.349E-03 0.466381 0.282E-02 0.012796 0.464E-04 87.1015 + 36 -209.558763 0.339E-03 0.465604 0.270E-02 0.012789 0.456E-04 88.9051 + 38 -209.558685 0.334E-03 0.464957 0.266E-02 0.012779 0.447E-04 90.2620 + 40 -209.558718 0.322E-03 0.465284 0.255E-02 0.012782 0.434E-04 92.3142 + 41 -209.558729 0.311E-03 0.465413 0.246E-02 0.012782 0.419E-04 93.8843 + 42 -209.558735 0.303E-03 0.465533 0.240E-02 0.012781 0.409E-04 95.0322 + 43 -209.558723 0.295E-03 0.465494 0.231E-02 0.012778 0.403E-04 96.2405 + 46 -209.558654 0.281E-03 0.465016 0.216E-02 0.012767 0.394E-04 97.9620 + 48 -209.558666 0.261E-03 0.464886 0.200E-02 0.012774 0.369E-04 99.5301 + 50 -209.558602 0.251E-03 0.464507 0.194E-02 0.012763 0.354E-04 101.3518 + 52 -209.558567 0.243E-03 0.464187 0.189E-02 0.012760 0.340E-04 102.8773 + 54 -209.558619 0.245E-03 0.464530 0.189E-02 0.012767 0.345E-04 104.1509 + 58 -209.558763 0.243E-03 0.465558 0.186E-02 0.012788 0.342E-04 106.2701 + 61 -209.558827 0.235E-03 0.466057 0.181E-02 0.012797 0.327E-04 107.5059 + 63 -209.558781 0.229E-03 0.465799 0.176E-02 0.012789 0.321E-04 109.0828 + 67 -209.558779 0.221E-03 0.465762 0.170E-02 0.012788 0.307E-04 110.1479 + 69 -209.558684 0.220E-03 0.465019 0.170E-02 0.012776 0.306E-04 111.5309 + 71 -209.558696 0.215E-03 0.465192 0.167E-02 0.012776 0.298E-04 112.9378 + 74 -209.558757 0.213E-03 0.465655 0.165E-02 0.012784 0.293E-04 114.9141 + 77 -209.558747 0.203E-03 0.465540 0.158E-02 0.012784 0.281E-04 116.6948 + 78 -209.558699 0.201E-03 0.465130 0.155E-02 0.012778 0.280E-04 117.7528 + 81 -209.558700 0.199E-03 0.465114 0.154E-02 0.012779 0.275E-04 119.0500 + 84 -209.558695 0.192E-03 0.465091 0.149E-02 0.012778 0.265E-04 120.5836 + 86 -209.558723 0.193E-03 0.465287 0.149E-02 0.012782 0.268E-04 122.3182 + 87 -209.558723 0.191E-03 0.465295 0.147E-02 0.012782 0.265E-04 123.6269 + 91 -209.558815 0.196E-03 0.465967 0.150E-02 0.012795 0.273E-04 126.0625 + 96 -209.558776 0.192E-03 0.465729 0.147E-02 0.012789 0.266E-04 127.4843 + 100 -209.558733 0.189E-03 0.465367 0.144E-02 0.012783 0.263E-04 128.8594 + 103 -209.558724 0.184E-03 0.465316 0.141E-02 0.012782 0.256E-04 129.9320 + 104 -209.558712 0.183E-03 0.465207 0.140E-02 0.012780 0.254E-04 131.2012 + 105 -209.558684 0.183E-03 0.464986 0.140E-02 0.012777 0.254E-04 132.2095 + 109 -209.558651 0.182E-03 0.464757 0.140E-02 0.012772 0.251E-04 133.3499 + 113 -209.558677 0.177E-03 0.464916 0.136E-02 0.012776 0.245E-04 134.8058 + 115 -209.558745 0.181E-03 0.465430 0.139E-02 0.012785 0.250E-04 135.9961 + 120 -209.558728 0.176E-03 0.465286 0.135E-02 0.012783 0.243E-04 137.7350 + 123 -209.558779 0.175E-03 0.465667 0.134E-02 0.012790 0.241E-04 139.1685 + 124 -209.558807 0.175E-03 0.465869 0.134E-02 0.012794 0.242E-04 140.4008 + 126 -209.558787 0.173E-03 0.465743 0.132E-02 0.012791 0.238E-04 141.7151 + 128 -209.558783 0.170E-03 0.465698 0.130E-02 0.012790 0.235E-04 143.1346 + 134 -209.558871 0.173E-03 0.466422 0.132E-02 0.012801 0.237E-04 144.3451 + 137 -209.558911 0.172E-03 0.466696 0.132E-02 0.012807 0.237E-04 146.1980 + 141 -209.558910 0.171E-03 0.466671 0.130E-02 0.012808 0.236E-04 147.6953 + 144 -209.558938 0.170E-03 0.466829 0.129E-02 0.012813 0.235E-04 149.1973 + 147 -209.558999 0.172E-03 0.467258 0.131E-02 0.012821 0.239E-04 150.5790 + 151 -209.559024 0.170E-03 0.467385 0.129E-02 0.012827 0.238E-04 151.9954 + 153 -209.559002 0.169E-03 0.467258 0.127E-02 0.012823 0.236E-04 153.6283 + 156 -209.559017 0.165E-03 0.467394 0.124E-02 0.012825 0.229E-04 154.6501 + 159 -209.558996 0.163E-03 0.467269 0.123E-02 0.012821 0.227E-04 156.3465 + 163 -209.558972 0.160E-03 0.467068 0.121E-02 0.012818 0.222E-04 157.7812 + 167 -209.558962 0.157E-03 0.466997 0.119E-02 0.012817 0.219E-04 158.9310 + 169 -209.558973 0.157E-03 0.467086 0.119E-02 0.012818 0.218E-04 159.9868 + 171 -209.558997 0.154E-03 0.467279 0.117E-02 0.012821 0.214E-04 161.2660 + 174 -209.558998 0.152E-03 0.467274 0.115E-02 0.012821 0.211E-04 162.5217 + 177 -209.559039 0.151E-03 0.467613 0.114E-02 0.012826 0.209E-04 163.9171 + 181 -209.559011 0.149E-03 0.467393 0.113E-02 0.012822 0.206E-04 164.9957 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.282659591677826E-002 + ------- + +.. >>>>> [ RES MEM : 4.486229 GB ] [ VIRT MEM : 14.483112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 548.245636 s ] [ CPU TIME: 38733.615446 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.486229 GB ] [ VIRT MEM : 14.483112 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 548.248861 s ] [ CPU TIME: 38733.618550 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8983992991671977 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.48397368 +# PT2 -0.07506572 0.00014542 +# rPT2 -0.07411508 0.00014358 +# +# E+PT2 -209.55903940 0.00014542 +# E+rPT2 -209.55808876 0.00014358 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.982629092317158E-003 + E = -209.483973679076 + Variance = 0.467590754757084 +/- 1.106662496811828E-003 + PT norm = 0.113254562454580 +/- 8.866605051456618E-005 + PT2 = -7.506572007049914E-002 +/- 1.454220979155066E-004 + rPT2 = -7.411507594007448E-002 +/- 1.435804495081166E-004 + E+PT2 = -209.559039399147 +/- 1.454220979155066E-004 + E+rPT2 = -209.558088755016 +/- 1.435804495081166E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.309891894813 + Vee = 230.215357422996 + Vecp = 0.000000000000000E+000 + T = 209.334984926089 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0850 -209.58690182 + -0.0990 -209.58248084 + -0.1161 -209.58184388 + -0.1388 -209.58136139 + -0.1666 -209.58118822 + -0.2007 -209.58043222 + -0.2388 -209.57968076 + =========== =================== + +* Number of unique alpha determinants 40803 +* Number of unique beta determinants 40802 + +.. >>>>> [ RES MEM : 4.564182 GB ] [ VIRT MEM : 14.551804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 594.004249 s ] [ CPU TIME: 39010.614026 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) 0.6733001917600632 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4839736791 0.003983 0.251E-02 + 1 -209.4967612541 0.003790 0.234E-03 + 2 -209.4970070998 0.003846 0.182E-04 + 3 -209.4970465092 0.003879 0.128E-05 + 4 -209.4970509354 0.003893 0.167E-06 + 5 -209.4970514912 0.003896 0.202E-07 + 6 -209.4970515616 0.003899 0.283E-08 + 7 -209.4970515710 0.003900 0.342E-09 + 8 -209.4970515722 0.003900 0.399E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.863174 GB ] [ VIRT MEM : 14.943905 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 971.175673 s ] [ CPU TIME: 39720.522575 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.560406 GB ] [ VIRT MEM : 14.551804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 971.210686 s ] [ CPU TIME: 39725.003810 s ] <<<<< .. + +* Energy of state 1 -209.4970515722044 +* S^2 of state 1 0.3900188875147682E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.552223 GB ] [ VIRT MEM : 14.551804 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 978.651008 s ] [ CPU TIME: 39924.362940 s ] <<<<< .. + +* Number of generators 327679 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.558258 GB ] [ VIRT MEM : 14.547356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 978.889490 s ] [ CPU TIME: 39952.448298 s ] <<<<< .. + +* Number of selectors 327679 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -209.4970515722044 + +.. >>>>> [ RES MEM : 4.600376 GB ] [ VIRT MEM : 14.587402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 979.036868 s ] [ CPU TIME: 39971.312459 s ] <<<<< .. + +* Number of generators 327679 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.601448 GB ] [ VIRT MEM : 14.587402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 979.053371 s ] [ CPU TIME: 39973.425280 s ] <<<<< .. + +* Number of selectors 327679 +* pt2_n_tasks_max 33 +* Number of tasks 360623 +* Number of fragmented tasks 5961 +* Number of threads for PT2 128 +* Memory (Gb) 6.296528348065912 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.560909 0.885E-03 0.410054 0.654E-02 0.010534 0.152E-03 66.1726 + 4 -209.561810 0.112E-02 0.416090 0.754E-02 0.010678 0.187E-03 76.3936 + 5 -209.562317 0.982E-03 0.420850 0.735E-02 0.010729 0.153E-03 86.3136 + 6 -209.562147 0.805E-03 0.419180 0.606E-02 0.010719 0.125E-03 94.1925 + 7 -209.562210 0.704E-03 0.417338 0.565E-02 0.010778 0.119E-03 100.7100 + 8 -209.562644 0.742E-03 0.420230 0.542E-02 0.010848 0.127E-03 108.2834 + 9 -209.562126 0.854E-03 0.415634 0.683E-02 0.010792 0.126E-03 114.5209 + 10 -209.562034 0.748E-03 0.414415 0.595E-02 0.010791 0.111E-03 115.7443 + 11 -209.562115 0.687E-03 0.414623 0.548E-02 0.010807 0.102E-03 118.0935 + 12 -209.562057 0.629E-03 0.414000 0.516E-02 0.010804 0.914E-04 121.3495 + 13 -209.562037 0.576E-03 0.414516 0.477E-02 0.010787 0.851E-04 123.5481 + 14 -209.561847 0.568E-03 0.413551 0.453E-02 0.010749 0.864E-04 128.1183 + 15 -209.561736 0.544E-03 0.412507 0.442E-02 0.010741 0.814E-04 131.2411 + 17 -209.561720 0.525E-03 0.412441 0.437E-02 0.010735 0.730E-04 133.4260 + 18 -209.562117 0.622E-03 0.415818 0.518E-02 0.010781 0.820E-04 136.8903 + 19 -209.561870 0.633E-03 0.414109 0.520E-02 0.010745 0.839E-04 140.6599 + 20 -209.561774 0.608E-03 0.413786 0.494E-02 0.010724 0.823E-04 145.6261 + 22 -209.561844 0.584E-03 0.414439 0.466E-02 0.010730 0.797E-04 148.3805 + 23 -209.561863 0.558E-03 0.414479 0.445E-02 0.010735 0.764E-04 149.7741 + 24 -209.561914 0.543E-03 0.414709 0.427E-02 0.010745 0.754E-04 152.1471 + 25 -209.561915 0.521E-03 0.415086 0.411E-02 0.010738 0.726E-04 153.8704 + 26 -209.561883 0.501E-03 0.415354 0.396E-02 0.010723 0.713E-04 155.2401 + 27 -209.561906 0.477E-03 0.415636 0.371E-02 0.010724 0.683E-04 159.3696 + 28 -209.561869 0.461E-03 0.415260 0.359E-02 0.010721 0.658E-04 162.7540 + 29 -209.561940 0.443E-03 0.415618 0.344E-02 0.010736 0.631E-04 165.5896 + 30 -209.562048 0.445E-03 0.416482 0.342E-02 0.010750 0.640E-04 168.9683 + 31 -209.561992 0.421E-03 0.416208 0.319E-02 0.010739 0.614E-04 170.5549 + 32 -209.562109 0.412E-03 0.417190 0.315E-02 0.010752 0.599E-04 173.6601 + 33 -209.562193 0.408E-03 0.417594 0.308E-02 0.010768 0.601E-04 175.5068 + 34 -209.562232 0.398E-03 0.418102 0.304E-02 0.010769 0.582E-04 178.5902 + 35 -209.562356 0.406E-03 0.419060 0.310E-02 0.010786 0.589E-04 179.9230 + 36 -209.562358 0.397E-03 0.419073 0.305E-02 0.010787 0.572E-04 181.5693 + 37 -209.562283 0.393E-03 0.418454 0.304E-02 0.010778 0.564E-04 182.7593 + 38 -209.562168 0.394E-03 0.417586 0.299E-02 0.010762 0.564E-04 185.0316 + 40 -209.562359 0.396E-03 0.418786 0.298E-02 0.010793 0.575E-04 186.6129 + 41 -209.562430 0.393E-03 0.419364 0.297E-02 0.010801 0.567E-04 189.4157 + 42 -209.562362 0.390E-03 0.418991 0.292E-02 0.010789 0.567E-04 191.7281 + 43 -209.562404 0.380E-03 0.419381 0.286E-02 0.010793 0.548E-04 193.8968 + 44 -209.562369 0.372E-03 0.419188 0.280E-02 0.010787 0.540E-04 195.0552 + 45 -209.562424 0.368E-03 0.419743 0.279E-02 0.010791 0.529E-04 196.1643 + 47 -209.562324 0.359E-03 0.419184 0.270E-02 0.010773 0.522E-04 198.9516 + 48 -209.562326 0.352E-03 0.419227 0.264E-02 0.010772 0.511E-04 200.1757 + 50 -209.562233 0.345E-03 0.418374 0.258E-02 0.010763 0.498E-04 202.9843 + 51 -209.562270 0.340E-03 0.418659 0.255E-02 0.010768 0.491E-04 204.5472 + 52 -209.562291 0.329E-03 0.418881 0.247E-02 0.010770 0.474E-04 205.5746 + 54 -209.562374 0.338E-03 0.419487 0.254E-02 0.010781 0.484E-04 207.6942 + 55 -209.562356 0.332E-03 0.419419 0.249E-02 0.010778 0.475E-04 208.9880 + 58 -209.562466 0.326E-03 0.420129 0.244E-02 0.010795 0.468E-04 211.3836 + 61 -209.562564 0.329E-03 0.420873 0.247E-02 0.010808 0.470E-04 213.6235 + 63 -209.562596 0.321E-03 0.421094 0.240E-02 0.010813 0.462E-04 216.1010 + 67 -209.562664 0.307E-03 0.421563 0.229E-02 0.010824 0.440E-04 218.0246 + 68 -209.562626 0.305E-03 0.421298 0.228E-02 0.010818 0.437E-04 219.6447 + 69 -209.562628 0.300E-03 0.421305 0.224E-02 0.010818 0.431E-04 220.7840 + 71 -209.562680 0.302E-03 0.421690 0.227E-02 0.010825 0.429E-04 222.7468 + 73 -209.562817 0.313E-03 0.422568 0.232E-02 0.010847 0.448E-04 223.8053 + 74 -209.562815 0.308E-03 0.422563 0.229E-02 0.010846 0.442E-04 225.4829 + 76 -209.562805 0.298E-03 0.422418 0.222E-02 0.010847 0.427E-04 227.3532 + 77 -209.562889 0.306E-03 0.423062 0.228E-02 0.010858 0.436E-04 228.8579 + 78 -209.562881 0.302E-03 0.423014 0.225E-02 0.010857 0.430E-04 230.0357 + 80 -209.562814 0.298E-03 0.422481 0.223E-02 0.010849 0.423E-04 232.8659 + 82 -209.562738 0.296E-03 0.421964 0.220E-02 0.010837 0.423E-04 233.8773 + 84 -209.562688 0.298E-03 0.421580 0.221E-02 0.010830 0.425E-04 235.2538 + 86 -209.562698 0.296E-03 0.421663 0.220E-02 0.010831 0.422E-04 237.6630 + 87 -209.562677 0.295E-03 0.421528 0.220E-02 0.010828 0.420E-04 239.1889 + 90 -209.562616 0.288E-03 0.421163 0.214E-02 0.010818 0.410E-04 240.4016 + 91 -209.562564 0.289E-03 0.420767 0.215E-02 0.010811 0.411E-04 242.2416 + 93 -209.562625 0.286E-03 0.421248 0.213E-02 0.010819 0.406E-04 243.8932 + 95 -209.562640 0.280E-03 0.421401 0.209E-02 0.010820 0.394E-04 244.9238 + 96 -209.562627 0.277E-03 0.421285 0.208E-02 0.010819 0.390E-04 246.5746 + 97 -209.562602 0.276E-03 0.421119 0.206E-02 0.010815 0.388E-04 247.6640 + 100 -209.562617 0.268E-03 0.421266 0.200E-02 0.010817 0.377E-04 249.0553 + 103 -209.562668 0.266E-03 0.421631 0.198E-02 0.010824 0.375E-04 251.5773 + 104 -209.562665 0.263E-03 0.421633 0.197E-02 0.010823 0.372E-04 253.5381 + 107 -209.562640 0.258E-03 0.421368 0.193E-02 0.010821 0.364E-04 255.2946 + 110 -209.562628 0.249E-03 0.421160 0.185E-02 0.010822 0.353E-04 256.5953 + 111 -209.562615 0.247E-03 0.421034 0.184E-02 0.010820 0.350E-04 257.9904 + 113 -209.562589 0.246E-03 0.420825 0.184E-02 0.010817 0.346E-04 259.5041 + 115 -209.562628 0.245E-03 0.421179 0.184E-02 0.010822 0.344E-04 261.5494 + 120 -209.562623 0.241E-03 0.421196 0.180E-02 0.010819 0.338E-04 264.4035 + 122 -209.562630 0.239E-03 0.421237 0.179E-02 0.010820 0.335E-04 266.0069 + 123 -209.562632 0.237E-03 0.421265 0.178E-02 0.010821 0.332E-04 267.3649 + 124 -209.562613 0.236E-03 0.421140 0.177E-02 0.010817 0.331E-04 269.0298 + 125 -209.562610 0.234E-03 0.421161 0.176E-02 0.010816 0.329E-04 270.1963 + 126 -209.562594 0.233E-03 0.421047 0.175E-02 0.010814 0.327E-04 271.4104 + 128 -209.562648 0.234E-03 0.421504 0.176E-02 0.010820 0.327E-04 273.5402 + 131 -209.562654 0.230E-03 0.421513 0.173E-02 0.010822 0.322E-04 275.7837 + 136 -209.562642 0.224E-03 0.421431 0.169E-02 0.010821 0.311E-04 278.0892 + 137 -209.562638 0.222E-03 0.421377 0.168E-02 0.010820 0.309E-04 279.1024 + 139 -209.562672 0.219E-03 0.421638 0.165E-02 0.010825 0.305E-04 280.5163 + 141 -209.562696 0.217E-03 0.421819 0.164E-02 0.010828 0.302E-04 281.5766 + 142 -209.562698 0.216E-03 0.421838 0.163E-02 0.010828 0.300E-04 282.7675 + 144 -209.562676 0.213E-03 0.421667 0.161E-02 0.010825 0.297E-04 284.4514 + 146 -209.562666 0.211E-03 0.421575 0.159E-02 0.010824 0.293E-04 285.7139 + 148 -209.562611 0.208E-03 0.421117 0.157E-02 0.010818 0.291E-04 287.1353 + 149 -209.562601 0.207E-03 0.421048 0.156E-02 0.010816 0.289E-04 288.1831 + 151 -209.562599 0.205E-03 0.421046 0.154E-02 0.010815 0.286E-04 289.4417 + 152 -209.562601 0.203E-03 0.421043 0.153E-02 0.010816 0.284E-04 290.5963 + 153 -209.562640 0.206E-03 0.421403 0.156E-02 0.010820 0.285E-04 292.8966 + 155 -209.562629 0.200E-03 0.421389 0.152E-02 0.010817 0.276E-04 294.2667 + 157 -209.562595 0.200E-03 0.421148 0.152E-02 0.010812 0.276E-04 295.7829 + 159 -209.562595 0.197E-03 0.421177 0.150E-02 0.010812 0.273E-04 296.9011 + 161 -209.562572 0.196E-03 0.421023 0.149E-02 0.010808 0.271E-04 298.8559 + 162 -209.562560 0.195E-03 0.420937 0.148E-02 0.010807 0.270E-04 300.4454 + 165 -209.562582 0.191E-03 0.421144 0.145E-02 0.010809 0.266E-04 301.9846 + 169 -209.562554 0.184E-03 0.420980 0.141E-02 0.010804 0.254E-04 304.3851 + 171 -209.562561 0.182E-03 0.421042 0.139E-02 0.010805 0.251E-04 305.7140 + 172 -209.562561 0.181E-03 0.421045 0.139E-02 0.010805 0.249E-04 307.1360 + 174 -209.562562 0.181E-03 0.421060 0.139E-02 0.010805 0.250E-04 308.5534 + 175 -209.562574 0.181E-03 0.421177 0.139E-02 0.010806 0.249E-04 309.7581 + 179 -209.562606 0.180E-03 0.421400 0.138E-02 0.010811 0.248E-04 311.6476 + 181 -209.562561 0.178E-03 0.421108 0.137E-02 0.010804 0.245E-04 312.9758 + 184 -209.562594 0.177E-03 0.421379 0.136E-02 0.010808 0.243E-04 314.1304 + 186 -209.562566 0.176E-03 0.421168 0.135E-02 0.010804 0.242E-04 315.4970 + 188 -209.562533 0.174E-03 0.420877 0.133E-02 0.010800 0.239E-04 316.7292 + 190 -209.562504 0.173E-03 0.420618 0.133E-02 0.010797 0.238E-04 318.1213 + 192 -209.562526 0.172E-03 0.420754 0.132E-02 0.010801 0.237E-04 320.0351 + 194 -209.562528 0.171E-03 0.420771 0.131E-02 0.010801 0.237E-04 321.6548 + 198 -209.562518 0.165E-03 0.420686 0.127E-02 0.010800 0.228E-04 323.4376 + 201 -209.562523 0.164E-03 0.420691 0.125E-02 0.010801 0.226E-04 324.5675 + 205 -209.562483 0.162E-03 0.420392 0.125E-02 0.010795 0.224E-04 325.9543 + 207 -209.562491 0.158E-03 0.420446 0.121E-02 0.010797 0.219E-04 327.2232 + 210 -209.562503 0.156E-03 0.420544 0.119E-02 0.010798 0.216E-04 328.5655 + 213 -209.562493 0.154E-03 0.420471 0.118E-02 0.010796 0.214E-04 330.5124 + 216 -209.562475 0.153E-03 0.420336 0.117E-02 0.010794 0.212E-04 332.2425 + 218 -209.562467 0.152E-03 0.420283 0.117E-02 0.010793 0.210E-04 333.4065 + 222 -209.562445 0.149E-03 0.420142 0.114E-02 0.010789 0.206E-04 334.6123 + 224 -209.562420 0.149E-03 0.419968 0.114E-02 0.010786 0.205E-04 335.8096 + 226 -209.562431 0.147E-03 0.420010 0.113E-02 0.010788 0.204E-04 337.2047 + 229 -209.562404 0.148E-03 0.419820 0.113E-02 0.010784 0.204E-04 339.3052 + 232 -209.562396 0.145E-03 0.419737 0.111E-02 0.010784 0.201E-04 341.1397 + 236 -209.562449 0.147E-03 0.420158 0.113E-02 0.010790 0.202E-04 342.2865 + 241 -209.562445 0.145E-03 0.420153 0.111E-02 0.010789 0.199E-04 343.8381 + 244 -209.562444 0.143E-03 0.420141 0.110E-02 0.010789 0.197E-04 345.3505 + 247 -209.562417 0.142E-03 0.419911 0.110E-02 0.010786 0.196E-04 346.9823 + 251 -209.562428 0.142E-03 0.420047 0.109E-02 0.010787 0.196E-04 348.4503 + 253 -209.562425 0.141E-03 0.420049 0.109E-02 0.010786 0.194E-04 349.4701 + 257 -209.562403 0.140E-03 0.419873 0.108E-02 0.010783 0.193E-04 351.0885 + 259 -209.562417 0.140E-03 0.419968 0.108E-02 0.010785 0.193E-04 352.3944 + 260 -209.562447 0.138E-03 0.420193 0.106E-02 0.010789 0.191E-04 353.4806 + 264 -209.562466 0.138E-03 0.420366 0.106E-02 0.010792 0.190E-04 355.2477 + 266 -209.562463 0.137E-03 0.420337 0.105E-02 0.010791 0.189E-04 356.5585 + 269 -209.562494 0.136E-03 0.420560 0.105E-02 0.010795 0.189E-04 357.5840 + 271 -209.562492 0.135E-03 0.420556 0.104E-02 0.010795 0.187E-04 358.6962 + 272 -209.562489 0.135E-03 0.420529 0.104E-02 0.010795 0.187E-04 359.7290 + 276 -209.562451 0.135E-03 0.420281 0.103E-02 0.010788 0.187E-04 360.8825 + 279 -209.562458 0.133E-03 0.420356 0.102E-02 0.010789 0.185E-04 362.1044 + 281 -209.562441 0.133E-03 0.420212 0.102E-02 0.010787 0.185E-04 363.2893 + 286 -209.562416 0.130E-03 0.419990 0.995E-03 0.010784 0.180E-04 364.7517 + 288 -209.562407 0.129E-03 0.419913 0.989E-03 0.010783 0.179E-04 366.0980 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.078213073959792E-002 + ------- + +.. >>>>> [ RES MEM : 4.570065 GB ] [ VIRT MEM : 14.545635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1347.356048 s ] [ CPU TIME: 86878.769182 s ] <<<<< .. + +* Number of generators 327679 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.570065 GB ] [ VIRT MEM : 14.545635 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1347.362948 s ] [ CPU TIME: 86878.775954 s ] <<<<< .. + +* Number of selectors 327679 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9118093656563708 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.49705157 +# PT2 -0.06534861 0.00012895 +# rPT2 -0.06465153 0.00012757 +# +# E+PT2 -209.56240019 0.00012895 +# E+rPT2 -209.56170310 0.00012757 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 3.900188875147682E-003 + E = -209.497051572204 + Variance = 0.419861124276038 +/- 9.872170240433553E-004 + PT norm = 0.103837039343377 +/- 8.606748346529410E-005 + PT2 = -6.534861328605707E-002 +/- 1.289468287536984E-004 + rPT2 = -6.465153201535224E-002 +/- 1.275713379097302E-004 + E+PT2 = -209.562400185490 +/- 1.289468287536984E-004 + E+rPT2 = -209.561703104220 +/- 1.275713379097302E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.314811579230 + Vee = 230.186584195205 + Vecp = 0.000000000000000E+000 + T = 209.355599945169 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0741 -209.58639504 + -0.0850 -209.58664893 + -0.0990 -209.58402501 + -0.1161 -209.58302792 + -0.1388 -209.58228508 + -0.1666 -209.58189067 + -0.2007 -209.58110753 + =========== =================== + +* Number of unique alpha determinants 70107 +* Number of unique beta determinants 70104 + +.. >>>>> [ RES MEM : 4.806011 GB ] [ VIRT MEM : 14.760418 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1463.626593 s ] [ CPU TIME: 87287.012323 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) 1.286099329590797 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.4970515722 0.003900 0.214E-02 + 1 -209.5084934989 0.003647 0.194E-03 + 2 -209.5087152369 0.003692 0.148E-04 + 3 -209.5087495384 0.003725 0.169E-05 + 4 -209.5087552685 0.003737 0.243E-06 + 5 -209.5087561380 0.003740 0.345E-07 + 6 -209.5087562627 0.003742 0.554E-08 + 7 -209.5087562820 0.003743 0.830E-09 + 8 -209.5087562849 0.003743 0.118E-09 + 9 -209.5087562853 0.003743 0.148E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.442509 GB ] [ VIRT MEM : 15.544777 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2583.242006 s ] [ CPU TIME: 89086.925024 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.807709 GB ] [ VIRT MEM : 14.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2583.302444 s ] [ CPU TIME: 89094.657461 s ] <<<<< .. + +* Energy of state 1 -209.5087562852615 +* S^2 of state 1 0.3743221562669953E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.796230 GB ] [ VIRT MEM : 14.762051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2589.252514 s ] [ CPU TIME: 89235.979662 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.755035 GB ] [ VIRT MEM : 14.709526 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2589.720070 s ] [ CPU TIME: 89294.540034 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -209.5087562852615 + +.. >>>>> [ RES MEM : 4.819519 GB ] [ VIRT MEM : 14.773544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2589.975210 s ] [ CPU TIME: 89327.192796 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.819580 GB ] [ VIRT MEM : 14.773544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2589.985446 s ] [ CPU TIME: 89328.505339 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* Number of tasks 719748 +* Number of fragmented tasks 6514 +* Number of threads for PT2 128 +* Memory (Gb) 12.58444677539170 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.564621 0.116E-02 0.370736 0.122E-01 0.008917 0.100E-03 143.3844 + 4 -209.565972 0.167E-02 0.379832 0.127E-01 0.009122 0.238E-03 166.1966 + 5 -209.565444 0.139E-02 0.376548 0.102E-01 0.009031 0.207E-03 184.3902 + 6 -209.565512 0.112E-02 0.376866 0.814E-02 0.009039 0.167E-03 203.0020 + 7 -209.565336 0.952E-03 0.375387 0.699E-02 0.009016 0.142E-03 212.7686 + 8 -209.564980 0.893E-03 0.372349 0.678E-02 0.008970 0.129E-03 229.6356 + 9 -209.565235 0.821E-03 0.374655 0.631E-02 0.008996 0.117E-03 244.7717 + 10 -209.565273 0.734E-03 0.374838 0.574E-02 0.009002 0.102E-03 248.7151 + 11 -209.565193 0.668E-03 0.373868 0.528E-02 0.008998 0.920E-04 251.6961 + 12 -209.565752 0.847E-03 0.378563 0.706E-02 0.009069 0.109E-03 259.7057 + 13 -209.565799 0.783E-03 0.379007 0.651E-02 0.009076 0.101E-03 265.0712 + 14 -209.565744 0.728E-03 0.378854 0.604E-02 0.009065 0.942E-04 273.9250 + 15 -209.565762 0.677E-03 0.379265 0.564E-02 0.009062 0.875E-04 279.9510 + 17 -209.565739 0.707E-03 0.379288 0.584E-02 0.009058 0.908E-04 283.1252 + 18 -209.565484 0.713E-03 0.377372 0.581E-02 0.009022 0.934E-04 288.4566 + 19 -209.565593 0.680E-03 0.377847 0.549E-02 0.009042 0.903E-04 297.6797 + 20 -209.565745 0.664E-03 0.379412 0.544E-02 0.009054 0.863E-04 307.4930 + 21 -209.565642 0.640E-03 0.378631 0.524E-02 0.009040 0.833E-04 309.4645 + 22 -209.565418 0.639E-03 0.376769 0.521E-02 0.009012 0.841E-04 313.9400 + 23 -209.565442 0.611E-03 0.376791 0.497E-02 0.009017 0.804E-04 317.2281 + 24 -209.565280 0.594E-03 0.375422 0.487E-02 0.008997 0.775E-04 322.4232 + 25 -209.565407 0.584E-03 0.376423 0.477E-02 0.009013 0.762E-04 327.6372 + 27 -209.565383 0.544E-03 0.375995 0.440E-02 0.009016 0.719E-04 338.8109 + 28 -209.565473 0.532E-03 0.376748 0.431E-02 0.009028 0.703E-04 345.5030 + 29 -209.565446 0.513E-03 0.376585 0.419E-02 0.009022 0.671E-04 352.6755 + 30 -209.565443 0.496E-03 0.376493 0.402E-02 0.009023 0.646E-04 359.8781 + 31 -209.565436 0.478E-03 0.376265 0.390E-02 0.009027 0.619E-04 362.6359 + 32 -209.565402 0.463E-03 0.375856 0.381E-02 0.009025 0.594E-04 368.6756 + 33 -209.565331 0.454E-03 0.375214 0.375E-02 0.009017 0.581E-04 371.8999 + 34 -209.565246 0.449E-03 0.374357 0.374E-02 0.009009 0.568E-04 376.7968 + 35 -209.565104 0.459E-03 0.373258 0.380E-02 0.008990 0.583E-04 380.9694 + 36 -209.564964 0.467E-03 0.372219 0.384E-02 0.008971 0.599E-04 383.9142 + 37 -209.564984 0.455E-03 0.372270 0.374E-02 0.008976 0.584E-04 386.0007 + 38 -209.564871 0.457E-03 0.371265 0.373E-02 0.008963 0.594E-04 388.3560 + 39 -209.564907 0.447E-03 0.371422 0.363E-02 0.008970 0.583E-04 390.9358 + 40 -209.564816 0.444E-03 0.370815 0.360E-02 0.008956 0.583E-04 395.0063 + 41 -209.564809 0.430E-03 0.370758 0.347E-02 0.008957 0.566E-04 399.3545 + 42 -209.564877 0.425E-03 0.371132 0.345E-02 0.008969 0.554E-04 403.3757 + 43 -209.564814 0.420E-03 0.370581 0.342E-02 0.008961 0.546E-04 408.4261 + 44 -209.564851 0.412E-03 0.370879 0.335E-02 0.008966 0.536E-04 409.4942 + 45 -209.564809 0.409E-03 0.370576 0.333E-02 0.008960 0.532E-04 413.9465 + 47 -209.564774 0.392E-03 0.370289 0.319E-02 0.008956 0.510E-04 418.5771 + 48 -209.564771 0.382E-03 0.370401 0.310E-02 0.008951 0.500E-04 420.4263 + 49 -209.564785 0.375E-03 0.370569 0.304E-02 0.008952 0.490E-04 422.8441 + 50 -209.564769 0.369E-03 0.370275 0.301E-02 0.008953 0.481E-04 426.0872 + 51 -209.564701 0.368E-03 0.369705 0.300E-02 0.008945 0.478E-04 429.5408 + 52 -209.564692 0.361E-03 0.369567 0.295E-02 0.008945 0.469E-04 431.2121 + 53 -209.564635 0.352E-03 0.369206 0.288E-02 0.008936 0.457E-04 433.2453 + 54 -209.564706 0.353E-03 0.369843 0.290E-02 0.008943 0.455E-04 435.6872 + 55 -209.564614 0.358E-03 0.369111 0.294E-02 0.008932 0.463E-04 439.0611 + 58 -209.564595 0.345E-03 0.368975 0.282E-02 0.008929 0.444E-04 443.9512 + 60 -209.564562 0.334E-03 0.368710 0.274E-02 0.008925 0.430E-04 445.3730 + 61 -209.564509 0.333E-03 0.368265 0.273E-02 0.008918 0.428E-04 447.8293 + 62 -209.564508 0.327E-03 0.368193 0.268E-02 0.008919 0.421E-04 449.9564 + 63 -209.564542 0.319E-03 0.368486 0.260E-02 0.008923 0.414E-04 454.4700 + 65 -209.564483 0.312E-03 0.368020 0.254E-02 0.008915 0.405E-04 456.0946 + 67 -209.564447 0.305E-03 0.367723 0.249E-02 0.008911 0.397E-04 458.3674 + 68 -209.564474 0.304E-03 0.367835 0.248E-02 0.008917 0.394E-04 459.6103 + 69 -209.564462 0.300E-03 0.367787 0.245E-02 0.008914 0.389E-04 462.2200 + 70 -209.564481 0.296E-03 0.367945 0.242E-02 0.008917 0.385E-04 463.3309 + 71 -209.564465 0.292E-03 0.367741 0.239E-02 0.008916 0.379E-04 466.5032 + 73 -209.564464 0.293E-03 0.367806 0.241E-02 0.008915 0.377E-04 467.8072 + 74 -209.564449 0.291E-03 0.367794 0.240E-02 0.008911 0.374E-04 471.9801 + 76 -209.564477 0.284E-03 0.367994 0.234E-02 0.008915 0.365E-04 474.5598 + 77 -209.564461 0.280E-03 0.367831 0.231E-02 0.008913 0.361E-04 478.1969 + 78 -209.564497 0.279E-03 0.368094 0.230E-02 0.008919 0.360E-04 480.1790 + 80 -209.564483 0.276E-03 0.367900 0.227E-02 0.008918 0.358E-04 484.0004 + 81 -209.564520 0.275E-03 0.368210 0.226E-02 0.008923 0.356E-04 485.1066 + 82 -209.564538 0.273E-03 0.368290 0.224E-02 0.008926 0.354E-04 487.8591 + 84 -209.564611 0.271E-03 0.368810 0.223E-02 0.008937 0.350E-04 490.5396 + 85 -209.564591 0.269E-03 0.368643 0.221E-02 0.008934 0.347E-04 492.0300 + 86 -209.564575 0.266E-03 0.368543 0.218E-02 0.008931 0.344E-04 495.2085 + 87 -209.564563 0.263E-03 0.368423 0.216E-02 0.008930 0.340E-04 498.5061 + 89 -209.564618 0.258E-03 0.368864 0.212E-02 0.008937 0.332E-04 500.3209 + 91 -209.564600 0.255E-03 0.368731 0.209E-02 0.008935 0.329E-04 504.4698 + 92 -209.564613 0.252E-03 0.368832 0.207E-02 0.008936 0.325E-04 505.8141 + 93 -209.564595 0.250E-03 0.368700 0.205E-02 0.008934 0.323E-04 508.0265 + 95 -209.564595 0.250E-03 0.368611 0.206E-02 0.008936 0.320E-04 510.0884 + 96 -209.564611 0.247E-03 0.368704 0.204E-02 0.008939 0.318E-04 511.8948 + 97 -209.564677 0.254E-03 0.369135 0.206E-02 0.008949 0.332E-04 515.0173 + 98 -209.564705 0.253E-03 0.369405 0.206E-02 0.008952 0.329E-04 516.0581 + 101 -209.564646 0.251E-03 0.368940 0.205E-02 0.008944 0.326E-04 517.9381 + 103 -209.564619 0.249E-03 0.368785 0.203E-02 0.008939 0.324E-04 520.7514 + 104 -209.564673 0.252E-03 0.369155 0.204E-02 0.008947 0.330E-04 524.5096 + 105 -209.564661 0.250E-03 0.369103 0.202E-02 0.008945 0.328E-04 526.7205 + 107 -209.564682 0.246E-03 0.369185 0.199E-02 0.008950 0.324E-04 527.9812 + 109 -209.564649 0.244E-03 0.368957 0.197E-02 0.008945 0.321E-04 529.6401 + 111 -209.564674 0.240E-03 0.369156 0.195E-02 0.008949 0.316E-04 534.2374 + 113 -209.564633 0.238E-03 0.368841 0.192E-02 0.008943 0.313E-04 537.1628 + 114 -209.564632 0.236E-03 0.368822 0.191E-02 0.008943 0.310E-04 539.3935 + 115 -209.564665 0.236E-03 0.369180 0.192E-02 0.008946 0.309E-04 541.3829 + 117 -209.564597 0.236E-03 0.368702 0.193E-02 0.008935 0.309E-04 542.7776 + 119 -209.564574 0.233E-03 0.368505 0.190E-02 0.008932 0.304E-04 543.8058 + 120 -209.564563 0.231E-03 0.368405 0.189E-02 0.008931 0.302E-04 546.9350 + 122 -209.564512 0.230E-03 0.367999 0.188E-02 0.008924 0.301E-04 548.3916 + 123 -209.564517 0.230E-03 0.367977 0.188E-02 0.008926 0.300E-04 551.9496 + 124 -209.564524 0.229E-03 0.368057 0.187E-02 0.008927 0.298E-04 554.7126 + 125 -209.564541 0.227E-03 0.368170 0.186E-02 0.008929 0.296E-04 558.0825 + 126 -209.564567 0.227E-03 0.368361 0.185E-02 0.008933 0.296E-04 559.9387 + 127 -209.564549 0.226E-03 0.368242 0.184E-02 0.008930 0.295E-04 561.3568 + 128 -209.564573 0.225E-03 0.368443 0.184E-02 0.008933 0.294E-04 563.8591 + 131 -209.564585 0.223E-03 0.368574 0.182E-02 0.008934 0.289E-04 566.2691 + 134 -209.564600 0.218E-03 0.368687 0.179E-02 0.008936 0.283E-04 568.7411 + 135 -209.564610 0.217E-03 0.368761 0.177E-02 0.008938 0.282E-04 569.8947 + 136 -209.564648 0.218E-03 0.368981 0.177E-02 0.008944 0.287E-04 571.5538 + 137 -209.564646 0.217E-03 0.368957 0.176E-02 0.008944 0.285E-04 576.1329 + 141 -209.564657 0.211E-03 0.369020 0.171E-02 0.008946 0.277E-04 579.6406 + 142 -209.564663 0.209E-03 0.369062 0.170E-02 0.008947 0.275E-04 581.1732 + 143 -209.564630 0.211E-03 0.368802 0.171E-02 0.008942 0.277E-04 583.2675 + 144 -209.564634 0.208E-03 0.368835 0.168E-02 0.008943 0.274E-04 585.3270 + 146 -209.564658 0.206E-03 0.368978 0.166E-02 0.008947 0.272E-04 587.1815 + 147 -209.564639 0.205E-03 0.368836 0.166E-02 0.008944 0.271E-04 589.5382 + 149 -209.564661 0.203E-03 0.368996 0.164E-02 0.008947 0.269E-04 591.8714 + 151 -209.564635 0.202E-03 0.368762 0.163E-02 0.008944 0.266E-04 594.5434 + 152 -209.564619 0.198E-03 0.368598 0.160E-02 0.008943 0.259E-04 597.2618 + 153 -209.564637 0.197E-03 0.368749 0.160E-02 0.008945 0.258E-04 599.2940 + 154 -209.564643 0.196E-03 0.368816 0.159E-02 0.008946 0.257E-04 601.5745 + 155 -209.564644 0.195E-03 0.368846 0.158E-02 0.008945 0.255E-04 603.8099 + 156 -209.564634 0.194E-03 0.368796 0.157E-02 0.008944 0.254E-04 605.2439 + 158 -209.564640 0.191E-03 0.368839 0.155E-02 0.008945 0.251E-04 608.1203 + 159 -209.564653 0.190E-03 0.368908 0.154E-02 0.008947 0.250E-04 609.7162 + 160 -209.564646 0.191E-03 0.368885 0.154E-02 0.008945 0.251E-04 612.0092 + 163 -209.564689 0.189E-03 0.369141 0.153E-02 0.008952 0.251E-04 615.4513 + 165 -209.564681 0.188E-03 0.369051 0.151E-02 0.008952 0.249E-04 617.1973 + 167 -209.564716 0.190E-03 0.369269 0.152E-02 0.008958 0.255E-04 618.4315 + 168 -209.564726 0.189E-03 0.369365 0.151E-02 0.008959 0.254E-04 620.0903 + 169 -209.564727 0.188E-03 0.369387 0.150E-02 0.008958 0.253E-04 622.3489 + 170 -209.564723 0.187E-03 0.369333 0.149E-02 0.008958 0.250E-04 624.8924 + 171 -209.564748 0.187E-03 0.369519 0.150E-02 0.008962 0.250E-04 626.1471 + 172 -209.564752 0.186E-03 0.369550 0.149E-02 0.008962 0.249E-04 629.3857 + 174 -209.564762 0.184E-03 0.369602 0.147E-02 0.008964 0.246E-04 631.1822 + 175 -209.564752 0.183E-03 0.369520 0.147E-02 0.008963 0.245E-04 632.5804 + 176 -209.564752 0.182E-03 0.369504 0.146E-02 0.008963 0.244E-04 633.9047 + 177 -209.564752 0.181E-03 0.369492 0.145E-02 0.008963 0.242E-04 636.2711 + 181 -209.564771 0.180E-03 0.369574 0.143E-02 0.008967 0.240E-04 639.5484 + 182 -209.564758 0.179E-03 0.369480 0.143E-02 0.008965 0.240E-04 640.8841 + 185 -209.564748 0.177E-03 0.369412 0.141E-02 0.008964 0.236E-04 642.2684 + 186 -209.564751 0.176E-03 0.369421 0.140E-02 0.008964 0.235E-04 643.8717 + 188 -209.564769 0.174E-03 0.369599 0.139E-02 0.008966 0.234E-04 645.4453 + 189 -209.564767 0.173E-03 0.369620 0.138E-02 0.008965 0.233E-04 646.4932 + 190 -209.564770 0.173E-03 0.369679 0.138E-02 0.008965 0.232E-04 648.1968 + 191 -209.564774 0.172E-03 0.369698 0.137E-02 0.008966 0.230E-04 649.7419 + 192 -209.564792 0.172E-03 0.369843 0.137E-02 0.008968 0.231E-04 650.9695 + 193 -209.564818 0.173E-03 0.370013 0.137E-02 0.008972 0.233E-04 652.5254 + 194 -209.564871 0.180E-03 0.370436 0.143E-02 0.008979 0.242E-04 654.6587 + 196 -209.564878 0.177E-03 0.370442 0.141E-02 0.008981 0.237E-04 656.5734 + 198 -209.564909 0.177E-03 0.370690 0.141E-02 0.008985 0.237E-04 659.1014 + 201 -209.564913 0.177E-03 0.370708 0.141E-02 0.008986 0.238E-04 661.3628 + 202 -209.564906 0.176E-03 0.370644 0.140E-02 0.008985 0.237E-04 663.2737 + 205 -209.564897 0.173E-03 0.370595 0.137E-02 0.008984 0.233E-04 665.7171 + 207 -209.564898 0.171E-03 0.370609 0.136E-02 0.008984 0.231E-04 669.3237 + 214 -209.564900 0.170E-03 0.370578 0.135E-02 0.008984 0.229E-04 671.0977 + 215 -209.564896 0.169E-03 0.370558 0.134E-02 0.008984 0.228E-04 673.5743 + 216 -209.564899 0.168E-03 0.370562 0.133E-02 0.008984 0.227E-04 674.5966 + 217 -209.564894 0.167E-03 0.370527 0.133E-02 0.008984 0.225E-04 676.2258 + 218 -209.564889 0.166E-03 0.370502 0.132E-02 0.008983 0.224E-04 677.6318 + 220 -209.564907 0.166E-03 0.370677 0.132E-02 0.008985 0.223E-04 679.8559 + 222 -209.564926 0.166E-03 0.370840 0.132E-02 0.008987 0.224E-04 680.8644 + 224 -209.564919 0.165E-03 0.370744 0.131E-02 0.008987 0.222E-04 683.3041 + 226 -209.564910 0.164E-03 0.370655 0.130E-02 0.008986 0.220E-04 684.6889 + 228 -209.564895 0.163E-03 0.370539 0.129E-02 0.008984 0.219E-04 687.8806 + 229 -209.564903 0.162E-03 0.370588 0.129E-02 0.008985 0.218E-04 689.7493 + 231 -209.564908 0.160E-03 0.370671 0.127E-02 0.008985 0.216E-04 691.5999 + 232 -209.564908 0.159E-03 0.370663 0.127E-02 0.008985 0.215E-04 693.3577 + 234 -209.564920 0.159E-03 0.370765 0.126E-02 0.008986 0.214E-04 695.1750 + 237 -209.564926 0.157E-03 0.370804 0.125E-02 0.008987 0.212E-04 696.7741 + 241 -209.564949 0.155E-03 0.370933 0.123E-02 0.008991 0.210E-04 699.1290 + 242 -209.564950 0.155E-03 0.370926 0.123E-02 0.008992 0.209E-04 700.1845 + 244 -209.564960 0.154E-03 0.371004 0.122E-02 0.008993 0.207E-04 702.4417 + 247 -209.564952 0.152E-03 0.370948 0.121E-02 0.008992 0.205E-04 704.1974 + 250 -209.564953 0.151E-03 0.370933 0.120E-02 0.008992 0.204E-04 706.8779 + 251 -209.564954 0.150E-03 0.370924 0.119E-02 0.008993 0.203E-04 708.2830 + 254 -209.564947 0.149E-03 0.370873 0.118E-02 0.008992 0.201E-04 710.8973 + 257 -209.564934 0.148E-03 0.370762 0.117E-02 0.008990 0.200E-04 713.0390 + 258 -209.564924 0.148E-03 0.370684 0.117E-02 0.008989 0.200E-04 714.4355 + 259 -209.564909 0.148E-03 0.370568 0.117E-02 0.008987 0.200E-04 715.6635 + 260 -209.564954 0.147E-03 0.370927 0.117E-02 0.008993 0.199E-04 717.0359 + 263 -209.564962 0.147E-03 0.370991 0.116E-02 0.008994 0.198E-04 718.9199 + 264 -209.564977 0.147E-03 0.371099 0.116E-02 0.008996 0.198E-04 720.5770 + 266 -209.564977 0.146E-03 0.371113 0.116E-02 0.008996 0.197E-04 722.2813 + 267 -209.564984 0.146E-03 0.371148 0.116E-02 0.008997 0.197E-04 724.4457 + 270 -209.565016 0.146E-03 0.371417 0.116E-02 0.009001 0.197E-04 725.7889 + 272 -209.565019 0.145E-03 0.371438 0.115E-02 0.009001 0.195E-04 728.7488 + 275 -209.565049 0.144E-03 0.371671 0.115E-02 0.009005 0.194E-04 730.0473 + 276 -209.565059 0.144E-03 0.371751 0.114E-02 0.009007 0.194E-04 733.2351 + 281 -209.565083 0.142E-03 0.371937 0.113E-02 0.009010 0.192E-04 735.4872 + 284 -209.565088 0.142E-03 0.371993 0.113E-02 0.009010 0.192E-04 737.1669 + 287 -209.565073 0.141E-03 0.371911 0.113E-02 0.009008 0.190E-04 738.1870 + 288 -209.565071 0.141E-03 0.371881 0.112E-02 0.009008 0.190E-04 739.3143 + 290 -209.565059 0.140E-03 0.371796 0.112E-02 0.009006 0.189E-04 741.9319 + 292 -209.565001 0.138E-03 0.371336 0.110E-02 0.008998 0.186E-04 743.5083 + 294 -209.564989 0.138E-03 0.371239 0.110E-02 0.008997 0.185E-04 745.9676 + 297 -209.564981 0.136E-03 0.371186 0.109E-02 0.008995 0.183E-04 747.4160 + 299 -209.564960 0.136E-03 0.371029 0.109E-02 0.008993 0.183E-04 750.2320 + 302 -209.564951 0.135E-03 0.370969 0.108E-02 0.008991 0.182E-04 751.8474 + 305 -209.564946 0.135E-03 0.370936 0.107E-02 0.008990 0.182E-04 753.0903 + 306 -209.564946 0.134E-03 0.370944 0.107E-02 0.008990 0.181E-04 754.2677 + 307 -209.564964 0.135E-03 0.371089 0.108E-02 0.008993 0.182E-04 755.5228 + 308 -209.564965 0.135E-03 0.371092 0.107E-02 0.008993 0.181E-04 757.0327 + 310 -209.564957 0.135E-03 0.371015 0.108E-02 0.008992 0.182E-04 758.0737 + 311 -209.564955 0.135E-03 0.371003 0.107E-02 0.008992 0.181E-04 759.4530 + 312 -209.564965 0.135E-03 0.371075 0.107E-02 0.008993 0.181E-04 760.4557 + 316 -209.564970 0.134E-03 0.371096 0.106E-02 0.008994 0.180E-04 762.7125 + 317 -209.564960 0.133E-03 0.371016 0.106E-02 0.008993 0.180E-04 763.7940 + 319 -209.564959 0.133E-03 0.371009 0.105E-02 0.008993 0.179E-04 764.8213 + 320 -209.564959 0.132E-03 0.371000 0.105E-02 0.008993 0.178E-04 766.1650 + 322 -209.564967 0.132E-03 0.371060 0.105E-02 0.008994 0.177E-04 767.6801 + 325 -209.564968 0.131E-03 0.371072 0.104E-02 0.008994 0.176E-04 769.4849 + 328 -209.564954 0.130E-03 0.370958 0.103E-02 0.008992 0.175E-04 770.7059 + 329 -209.564943 0.129E-03 0.370863 0.103E-02 0.008991 0.175E-04 772.8367 + 331 -209.564949 0.129E-03 0.370922 0.102E-02 0.008991 0.174E-04 774.1132 + 336 -209.564951 0.127E-03 0.370951 0.101E-02 0.008992 0.171E-04 775.3350 + 339 -209.564938 0.126E-03 0.370878 0.100E-02 0.008989 0.171E-04 776.6247 + 342 -209.564948 0.126E-03 0.370990 0.997E-03 0.008990 0.169E-04 778.2946 + 343 -209.564950 0.125E-03 0.370997 0.994E-03 0.008991 0.169E-04 779.3090 + 346 -209.564961 0.124E-03 0.371069 0.988E-03 0.008992 0.168E-04 781.1817 + 347 -209.564955 0.124E-03 0.371020 0.986E-03 0.008991 0.168E-04 782.7235 + 350 -209.564966 0.124E-03 0.371117 0.985E-03 0.008993 0.168E-04 784.3630 + 352 -209.564972 0.124E-03 0.371195 0.981E-03 0.008993 0.167E-04 786.1551 + 357 -209.565001 0.124E-03 0.371422 0.991E-03 0.008997 0.167E-04 788.2462 + 359 -209.565004 0.124E-03 0.371444 0.986E-03 0.008997 0.166E-04 790.1061 + 361 -209.565007 0.123E-03 0.371480 0.981E-03 0.008997 0.165E-04 791.7033 + 364 -209.565020 0.124E-03 0.371564 0.986E-03 0.009000 0.167E-04 793.3323 + 369 -209.565005 0.123E-03 0.371437 0.978E-03 0.008998 0.165E-04 795.7480 + 371 -209.565003 0.122E-03 0.371434 0.973E-03 0.008997 0.164E-04 797.1591 + 373 -209.564997 0.122E-03 0.371386 0.971E-03 0.008997 0.164E-04 798.6019 + 374 -209.564998 0.122E-03 0.371402 0.969E-03 0.008996 0.164E-04 799.6148 + 378 -209.565000 0.121E-03 0.371424 0.961E-03 0.008997 0.162E-04 802.4121 + 380 -209.565010 0.120E-03 0.371525 0.959E-03 0.008997 0.162E-04 803.4522 + 382 -209.565024 0.120E-03 0.371645 0.958E-03 0.008999 0.161E-04 804.7289 + 384 -209.565021 0.119E-03 0.371610 0.953E-03 0.008999 0.160E-04 806.1253 + 386 -209.565018 0.119E-03 0.371584 0.949E-03 0.008999 0.160E-04 807.3676 + 388 -209.565014 0.118E-03 0.371566 0.944E-03 0.008998 0.159E-04 809.2182 + 392 -209.565020 0.118E-03 0.371599 0.937E-03 0.008999 0.158E-04 810.8366 + 394 -209.565028 0.118E-03 0.371652 0.940E-03 0.009000 0.159E-04 812.4829 + 395 -209.565030 0.118E-03 0.371672 0.937E-03 0.009000 0.158E-04 813.6362 + 398 -209.565024 0.117E-03 0.371664 0.931E-03 0.008999 0.157E-04 814.8118 + 401 -209.565012 0.117E-03 0.371562 0.928E-03 0.008998 0.157E-04 816.2716 + 403 -209.564999 0.115E-03 0.371444 0.921E-03 0.008996 0.155E-04 818.5961 + 406 -209.565012 0.115E-03 0.371549 0.919E-03 0.008998 0.154E-04 819.9516 + 409 -209.565003 0.114E-03 0.371467 0.915E-03 0.008997 0.153E-04 821.0154 + 411 -209.565008 0.114E-03 0.371510 0.912E-03 0.008997 0.153E-04 822.2035 + 412 -209.565007 0.114E-03 0.371492 0.910E-03 0.008997 0.152E-04 823.9457 + 415 -209.565020 0.113E-03 0.371585 0.907E-03 0.008999 0.152E-04 825.0410 + 420 -209.565016 0.113E-03 0.371563 0.904E-03 0.008999 0.151E-04 826.4398 + 421 -209.565013 0.113E-03 0.371537 0.902E-03 0.008998 0.151E-04 827.7463 + 423 -209.565012 0.112E-03 0.371506 0.898E-03 0.008999 0.150E-04 829.5665 + 424 -209.565014 0.112E-03 0.371525 0.896E-03 0.008999 0.150E-04 830.6520 + 426 -209.565018 0.112E-03 0.371545 0.893E-03 0.008999 0.149E-04 831.7659 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.999815941943910E-003 + ------- + +.. >>>>> [ RES MEM : 3.843708 GB ] [ VIRT MEM : 13.821899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3426.172971 s ] [ CPU TIME: 195465.509027 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.843708 GB ] [ VIRT MEM : 13.821899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3426.185792 s ] [ CPU TIME: 195465.521729 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9242267433419644 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.50875629 +# PT2 -0.05626364 0.00011103 +# rPT2 -0.05576180 0.00011004 +# +# E+PT2 -209.56501993 0.00011103 +# E+rPT2 -209.56451808 0.00011004 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 3.743221562669953E-003 + E = -209.508756285261 + Variance = 0.371557638376830 +/- 8.876825547950248E-004 + PT norm = 9.486735972896004E-002 +/- 7.844509295265496E-005 + PT2 = -5.626364224358865E-002 +/- 1.110282594454955E-004 + rPT2 = -5.576179633993705E-002 +/- 1.100379382545734E-004 + E+PT2 = -209.565019927505 +/- 1.110282594454955E-004 + E+rPT2 = -209.564518081601 +/- 1.100379382545734E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.314022521083 + Vee = 230.154766173124 + Vecp = 0.000000000000000E+000 + T = 209.374924196046 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0647 -209.58217532 + -0.0741 -209.58417371 + -0.0850 -209.58518753 + -0.0990 -209.58396340 + -0.1161 -209.58326277 + -0.1388 -209.58262585 + -0.1666 -209.58222381 + =========== =================== + +* Number of unique alpha determinants 117553 +* Number of unique beta determinants 117585 + +.. >>>>> [ RES MEM : 4.156666 GB ] [ VIRT MEM : 14.173359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3736.963434 s ] [ CPU TIME: 196125.558985 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) 2.453276969492435 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5087562853 0.003743 0.185E-02 + 1 -209.5190989965 0.003429 0.191E-03 + 2 -209.5193083735 0.003466 0.154E-04 + 3 -209.5193432738 0.003486 0.166E-05 + 4 -209.5193492171 0.003496 0.295E-06 + 5 -209.5193503185 0.003495 0.443E-07 + 6 -209.5193504811 0.003496 0.810E-08 + 7 -209.5193505093 0.003497 0.144E-08 + 8 -209.5193505145 0.003497 0.252E-09 + 9 -209.5193505153 0.003497 0.377E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.623272 GB ] [ VIRT MEM : 15.934612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6813.562776 s ] [ CPU TIME: 200359.305955 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.353821 GB ] [ VIRT MEM : 14.370636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6813.672253 s ] [ CPU TIME: 200373.316970 s ] <<<<< .. + +* Energy of state 1 -209.5193505153350 +* S^2 of state 1 0.3496905860324754E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.338577 GB ] [ VIRT MEM : 14.370636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6823.470878 s ] [ CPU TIME: 200605.539937 s ] <<<<< .. + +* Number of generators 1310719 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.099117 GB ] [ VIRT MEM : 14.114269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6824.287966 s ] [ CPU TIME: 200678.378427 s ] <<<<< .. + +* Number of selectors 1310719 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -209.5193505153350 + +.. >>>>> [ RES MEM : 4.291885 GB ] [ VIRT MEM : 14.307938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6824.795862 s ] [ CPU TIME: 200736.438569 s ] <<<<< .. + +* Number of generators 1310719 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.291885 GB ] [ VIRT MEM : 14.307938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6824.813884 s ] [ CPU TIME: 200736.456471 s ] <<<<< .. + +* Number of selectors 1310719 +* pt2_n_tasks_max 132 +* Number of tasks 1420455 +* Number of fragmented tasks 7029 +* Number of threads for PT2 128 +* Memory (Gb) 25.16028373364359 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.569784 0.172E-02 0.345613 0.106E-01 0.007739 0.270E-03 392.0326 + 4 -209.568764 0.163E-02 0.336734 0.124E-01 0.007629 0.217E-03 457.3950 + 5 -209.568086 0.143E-02 0.332632 0.104E-01 0.007525 0.200E-03 505.5992 + 6 -209.568119 0.115E-02 0.332756 0.836E-02 0.007531 0.161E-03 559.1193 + 7 -209.567937 0.985E-03 0.331010 0.723E-02 0.007514 0.136E-03 585.7902 + 8 -209.568782 0.123E-02 0.338195 0.985E-02 0.007614 0.155E-03 633.4995 + 9 -209.568729 0.109E-02 0.337873 0.872E-02 0.007609 0.138E-03 679.4626 + 10 -209.568540 0.983E-03 0.335959 0.799E-02 0.007598 0.122E-03 689.6463 + 11 -209.568618 0.884E-03 0.336839 0.719E-02 0.007604 0.110E-03 698.0950 + 12 -209.568396 0.838E-03 0.335680 0.667E-02 0.007562 0.109E-03 718.8902 + 13 -209.568214 0.791E-03 0.333962 0.638E-02 0.007540 0.102E-03 729.5056 + 14 -209.568025 0.757E-03 0.332696 0.607E-02 0.007511 0.981E-04 755.9331 + 15 -209.568083 0.712E-03 0.332656 0.568E-02 0.007527 0.934E-04 770.3500 + 16 -209.568056 0.661E-03 0.332446 0.528E-02 0.007524 0.867E-04 774.4933 + 17 -209.568309 0.658E-03 0.334712 0.540E-02 0.007554 0.839E-04 783.8025 + 18 -209.568150 0.637E-03 0.333373 0.525E-02 0.007534 0.810E-04 796.1184 + 19 -209.567962 0.633E-03 0.332208 0.510E-02 0.007504 0.833E-04 818.3376 + 20 -209.567764 0.633E-03 0.330271 0.522E-02 0.007487 0.808E-04 849.3094 + 21 -209.567714 0.602E-03 0.329771 0.499E-02 0.007482 0.766E-04 852.1600 + 22 -209.567747 0.575E-03 0.330346 0.479E-02 0.007481 0.730E-04 862.4614 + 23 -209.567704 0.550E-03 0.330021 0.458E-02 0.007474 0.700E-04 869.3104 + 24 -209.567758 0.529E-03 0.330239 0.439E-02 0.007486 0.680E-04 881.9506 + 25 -209.568024 0.583E-03 0.332055 0.478E-02 0.007528 0.755E-04 889.6228 + 26 -209.567972 0.562E-03 0.331631 0.461E-02 0.007520 0.729E-04 895.0360 + 27 -209.567941 0.542E-03 0.331205 0.445E-02 0.007519 0.702E-04 922.4237 + 28 -209.567920 0.521E-03 0.331179 0.429E-02 0.007513 0.675E-04 939.4120 + 29 -209.567864 0.507E-03 0.330586 0.420E-02 0.007508 0.651E-04 956.2084 + 30 -209.567890 0.489E-03 0.330708 0.405E-02 0.007513 0.628E-04 975.3600 + 31 -209.567727 0.505E-03 0.329448 0.416E-02 0.007490 0.653E-04 982.6969 + 32 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-209.567946 0.985E-04 0.330424 0.794E-03 0.007531 0.132E-04 2172.1009 + 617 -209.567943 0.984E-04 0.330393 0.793E-03 0.007531 0.132E-04 2173.1013 + 619 -209.567945 0.982E-04 0.330400 0.791E-03 0.007531 0.132E-04 2175.0500 + 622 -209.567957 0.981E-04 0.330535 0.791E-03 0.007532 0.131E-04 2177.9353 + 625 -209.567956 0.977E-04 0.330549 0.788E-03 0.007532 0.131E-04 2180.0106 + 627 -209.567960 0.974E-04 0.330586 0.786E-03 0.007532 0.130E-04 2182.9238 + 630 -209.567955 0.971E-04 0.330561 0.784E-03 0.007531 0.130E-04 2185.4924 + 631 -209.567959 0.971E-04 0.330593 0.783E-03 0.007532 0.130E-04 2187.5191 + 635 -209.567953 0.967E-04 0.330544 0.780E-03 0.007531 0.130E-04 2188.6565 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.529930980012825E-003 + ------- + +.. >>>>> [ RES MEM : 3.547680 GB ] [ VIRT MEM : 13.625301 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9020.643022 s ] [ CPU TIME: 479928.365721 s ] <<<<< .. + +* Number of generators 1310719 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.547161 GB ] [ VIRT MEM : 13.625793 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9020.674563 s ] [ CPU TIME: 479928.397136 s ] <<<<< .. + +* Number of selectors 1310719 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9347284784503591 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.51935052 +# PT2 -0.04859686 0.00009648 +# rPT2 -0.04823366 0.00009576 +# +# E+PT2 -209.56794737 0.00009648 +# E+rPT2 -209.56758418 0.00009576 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 3.496905860324754E-003 + E = -209.519350515335 + Variance = 0.330504272792131 +/- 7.780599824965169E-004 + PT norm = 8.677517490626467E-002 +/- 7.445768879277998E-005 + PT2 = -4.859685881539628E-002 +/- 9.647738614732044E-005 + rPT2 = -4.823366266461849E-002 +/- 9.575634746004816E-005 + E+PT2 = -209.567947374150 +/- 9.647738614732044E-005 + E+rPT2 = -209.567584178000 +/- 9.575634746004816E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.313167110153 + Vee = 230.126088271296 + Vecp = 0.000000000000000E+000 + T = 209.392152456870 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0558 -209.58722903 + -0.0647 -209.58466912 + -0.0741 -209.58490625 + -0.0850 -209.58533790 + -0.0990 -209.58442257 + -0.1161 -209.58377016 + -0.1388 -209.58313777 + =========== =================== + +* Number of unique alpha determinants 197301 +* Number of unique beta determinants 197288 + +.. >>>>> [ RES MEM : 4.219227 GB ] [ VIRT MEM : 14.270016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9907.678956 s ] [ CPU TIME: 481277.457964 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) 4.707638494670391 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5193505153 0.003497 0.161E-02 + 1 -209.5287462731 0.003125 0.150E-03 + 2 -209.5289334830 0.003141 0.118E-04 + 3 -209.5289617697 0.003157 0.154E-05 + 4 -209.5289672599 0.003157 0.298E-06 + 5 -209.5289683961 0.003153 0.471E-07 + 6 -209.5289685748 0.003153 0.841E-08 + 7 -209.5289686066 0.003153 0.157E-08 + 8 -209.5289686126 0.003153 0.282E-09 + 9 -209.5289686136 0.003153 0.470E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.224926 GB ] [ VIRT MEM : 17.848125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18768.704940 s ] [ CPU TIME: 492435.638176 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.685936 GB ] [ VIRT MEM : 14.721649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18768.918584 s ] [ CPU TIME: 492455.103084 s ] <<<<< .. + +* Energy of state 1 -209.5289686136051 +* S^2 of state 1 0.3153270993257145E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.672043 GB ] [ VIRT MEM : 14.721649 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18785.107734 s ] [ CPU TIME: 492632.413396 s ] <<<<< .. + +* Number of generators 2621431 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.191860 GB ] [ VIRT MEM : 14.214725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18786.746305 s ] [ CPU TIME: 492743.225073 s ] <<<<< .. + +* Number of selectors 2621431 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -209.5289686136051 + +.. >>>>> [ RES MEM : 4.582882 GB ] [ VIRT MEM : 14.606339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18787.783881 s ] [ CPU TIME: 492837.906799 s ] <<<<< .. + +* Number of generators 2621431 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.582882 GB ] [ VIRT MEM : 14.606339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18787.822715 s ] [ CPU TIME: 492837.945506 s ] <<<<< .. + +* Number of selectors 2621431 +* pt2_n_tasks_max 263 +* Number of tasks 2817097 +* Number of fragmented tasks 7561 +* Number of threads for PT2 128 +* Memory (Gb) 36.95198192957789 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.570790 0.128E-02 0.291411 0.746E-02 0.006325 0.220E-03 1961.1104 + 4 -209.570691 0.869E-03 0.290853 0.512E-02 0.006301 0.150E-03 2314.4832 + 5 -209.571873 0.142E-02 0.300356 0.108E-01 0.006445 0.192E-03 2607.9402 + 6 -209.572629 0.139E-02 0.309362 0.129E-01 0.006500 0.165E-03 2888.7320 + 7 -209.572127 0.128E-02 0.305021 0.117E-01 0.006440 0.151E-03 3049.4456 + 8 -209.571491 0.128E-02 0.299472 0.116E-01 0.006362 0.154E-03 3296.7483 + 9 -209.571470 0.113E-02 0.298350 0.102E-01 0.006373 0.135E-03 3533.3951 + 10 -209.570921 0.115E-02 0.293616 0.104E-01 0.006309 0.138E-03 3586.0519 + 11 -209.571032 0.105E-02 0.295046 0.951E-02 0.006316 0.125E-03 3625.3013 + 12 -209.571176 0.971E-03 0.296587 0.882E-02 0.006329 0.115E-03 3754.7541 + 13 -209.571278 0.898E-03 0.296810 0.811E-02 0.006351 0.108E-03 3801.2735 + 14 -209.570911 0.914E-03 0.294139 0.801E-02 0.006301 0.112E-03 3923.7444 + 15 -209.570575 0.915E-03 0.291178 0.801E-02 0.006263 0.112E-03 4014.3672 + 16 -209.570676 0.865E-03 0.292204 0.759E-02 0.006272 0.105E-03 4031.3476 + 17 -209.570505 0.825E-03 0.290441 0.731E-02 0.006256 0.992E-04 4066.4255 + 18 -209.570412 0.784E-03 0.289508 0.696E-02 0.006246 0.940E-04 4135.1685 + 19 -209.570394 0.741E-03 0.289963 0.660E-02 0.006234 0.898E-04 4256.3460 + 20 -209.570677 0.762E-03 0.292207 0.669E-02 0.006270 0.927E-04 4399.2580 + 21 -209.570747 0.729E-03 0.292801 0.641E-02 0.006277 0.887E-04 4425.4459 + 22 -209.570693 0.697E-03 0.292623 0.611E-02 0.006266 0.854E-04 4473.1274 + 23 -209.570732 0.667E-03 0.292934 0.584E-02 0.006270 0.817E-04 4506.0023 + 24 -209.570543 0.666E-03 0.291365 0.581E-02 0.006247 0.818E-04 4566.3028 + 25 -209.570493 0.641E-03 0.290891 0.559E-02 0.006241 0.786E-04 4605.5991 + 26 -209.570504 0.614E-03 0.290943 0.534E-02 0.006243 0.758E-04 4636.5601 + 27 -209.570618 0.602E-03 0.291790 0.521E-02 0.006259 0.746E-04 4761.6434 + 28 -209.570526 0.587E-03 0.291078 0.507E-02 0.006246 0.729E-04 4847.4828 + 29 -209.570536 0.566E-03 0.290875 0.488E-02 0.006252 0.706E-04 4923.4330 + 30 -209.570599 0.550E-03 0.291270 0.473E-02 0.006262 0.689E-04 5016.5699 + 31 -209.570586 0.529E-03 0.291397 0.456E-02 0.006258 0.661E-04 5056.2904 + 32 -209.570544 0.516E-03 0.291390 0.443E-02 0.006247 0.649E-04 5129.2547 + 33 -209.570573 0.501E-03 0.291957 0.433E-02 0.006246 0.628E-04 5170.6930 + 34 -209.570621 0.488E-03 0.292406 0.422E-02 0.006252 0.612E-04 5233.0518 + 35 -209.570545 0.481E-03 0.291887 0.414E-02 0.006241 0.608E-04 5281.5999 + 36 -209.570545 0.468E-03 0.291917 0.403E-02 0.006241 0.591E-04 5314.6933 + 37 -209.570503 0.457E-03 0.291425 0.393E-02 0.006238 0.579E-04 5349.4434 + 38 -209.570373 0.464E-03 0.290298 0.399E-02 0.006223 0.583E-04 5366.9351 + 39 -209.570341 0.452E-03 0.290087 0.387E-02 0.006217 0.571E-04 5395.2980 + 40 -209.570395 0.443E-03 0.290482 0.379E-02 0.006224 0.561E-04 5423.1052 + 41 -209.570588 0.474E-03 0.291913 0.397E-02 0.006251 0.611E-04 5466.6552 + 42 -209.570612 0.465E-03 0.292113 0.388E-02 0.006254 0.605E-04 5512.0184 + 43 -209.570533 0.461E-03 0.291377 0.386E-02 0.006245 0.597E-04 5558.5089 + 44 -209.570505 0.452E-03 0.291187 0.377E-02 0.006240 0.586E-04 5573.3244 + 45 -209.570597 0.452E-03 0.291850 0.373E-02 0.006252 0.596E-04 5598.0105 + 46 -209.570575 0.442E-03 0.291679 0.365E-02 0.006249 0.584E-04 5610.3252 + 47 -209.570613 0.434E-03 0.291905 0.358E-02 0.006256 0.575E-04 5653.8315 + 48 -209.570680 0.435E-03 0.292384 0.358E-02 0.006265 0.576E-04 5680.8337 + 49 -209.570605 0.435E-03 0.291720 0.357E-02 0.006256 0.576E-04 5697.4255 + 50 -209.570592 0.426E-03 0.291617 0.350E-02 0.006255 0.565E-04 5737.3726 + 51 -209.570570 0.418E-03 0.291438 0.343E-02 0.006252 0.554E-04 5762.4533 + 52 -209.570577 0.410E-03 0.291522 0.337E-02 0.006252 0.543E-04 5787.6470 + 53 -209.570521 0.407E-03 0.290911 0.337E-02 0.006248 0.536E-04 5800.7222 + 54 -209.570554 0.401E-03 0.291044 0.331E-02 0.006254 0.530E-04 5832.7374 + 55 -209.570603 0.396E-03 0.291520 0.328E-02 0.006259 0.522E-04 5858.9908 + 56 -209.570708 0.401E-03 0.292321 0.330E-02 0.006273 0.529E-04 5871.3756 + 58 -209.570543 0.406E-03 0.290960 0.335E-02 0.006252 0.535E-04 5917.9390 + 60 -209.570692 0.413E-03 0.292064 0.337E-02 0.006273 0.545E-04 5932.6711 + 61 -209.570766 0.412E-03 0.292598 0.336E-02 0.006283 0.546E-04 5953.6377 + 62 -209.570748 0.404E-03 0.292462 0.330E-02 0.006281 0.534E-04 5976.1581 + 63 -209.570734 0.398E-03 0.292237 0.326E-02 0.006281 0.525E-04 6009.7652 + 64 -209.570654 0.400E-03 0.291538 0.328E-02 0.006272 0.525E-04 6013.8779 + 65 -209.570563 0.404E-03 0.290783 0.332E-02 0.006260 0.530E-04 6024.0177 + 67 -209.570527 0.395E-03 0.290587 0.323E-02 0.006254 0.519E-04 6044.7040 + 68 -209.570497 0.390E-03 0.290340 0.319E-02 0.006250 0.513E-04 6064.9546 + 69 -209.570422 0.390E-03 0.289724 0.319E-02 0.006240 0.514E-04 6097.0699 + 70 -209.570372 0.388E-03 0.289277 0.318E-02 0.006234 0.510E-04 6100.3992 + 71 -209.570403 0.384E-03 0.289602 0.315E-02 0.006237 0.504E-04 6139.9678 + 72 -209.570377 0.379E-03 0.289311 0.312E-02 0.006235 0.497E-04 6142.8878 + 73 -209.570413 0.376E-03 0.289514 0.308E-02 0.006241 0.494E-04 6154.8035 + 74 -209.570448 0.371E-03 0.289796 0.305E-02 0.006246 0.486E-04 6193.5452 + 75 -209.570468 0.367E-03 0.289962 0.301E-02 0.006248 0.480E-04 6206.7656 + 76 -209.570429 0.364E-03 0.289618 0.299E-02 0.006243 0.476E-04 6212.9260 + 77 -209.570415 0.360E-03 0.289457 0.296E-02 0.006242 0.470E-04 6251.6172 + 78 -209.570384 0.356E-03 0.289222 0.293E-02 0.006237 0.466E-04 6280.2398 + 79 -209.570393 0.352E-03 0.289343 0.289E-02 0.006238 0.460E-04 6283.3521 + 80 -209.570362 0.349E-03 0.289094 0.287E-02 0.006234 0.456E-04 6323.9458 + 81 -209.570391 0.346E-03 0.289264 0.284E-02 0.006239 0.453E-04 6333.9178 + 82 -209.570374 0.342E-03 0.289094 0.281E-02 0.006237 0.448E-04 6355.0538 + 83 -209.570359 0.332E-03 0.288897 0.272E-02 0.006237 0.439E-04 6359.1933 + 84 -209.570365 0.328E-03 0.289006 0.269E-02 0.006237 0.434E-04 6387.7620 + 85 -209.570319 0.328E-03 0.288621 0.269E-02 0.006231 0.432E-04 6411.3394 + 86 -209.570313 0.324E-03 0.288602 0.265E-02 0.006230 0.427E-04 6434.9976 + 87 -209.570324 0.320E-03 0.288627 0.262E-02 0.006232 0.423E-04 6469.9707 + 89 -209.570301 0.310E-03 0.288380 0.255E-02 0.006230 0.409E-04 6489.7419 + 90 -209.570290 0.307E-03 0.288332 0.252E-02 0.006228 0.405E-04 6493.2198 + 91 -209.570287 0.303E-03 0.288264 0.249E-02 0.006228 0.401E-04 6530.7812 + 92 -209.570315 0.301E-03 0.288622 0.249E-02 0.006230 0.397E-04 6552.4764 + 93 -209.570364 0.302E-03 0.289011 0.249E-02 0.006236 0.398E-04 6574.5516 + 94 -209.570408 0.302E-03 0.289367 0.249E-02 0.006242 0.398E-04 6578.5195 + 95 -209.570423 0.298E-03 0.289504 0.246E-02 0.006243 0.393E-04 6585.9964 + 96 -209.570424 0.295E-03 0.289536 0.243E-02 0.006243 0.389E-04 6615.1427 + 97 -209.570431 0.292E-03 0.289580 0.241E-02 0.006244 0.385E-04 6643.8263 + 98 -209.570409 0.290E-03 0.289428 0.239E-02 0.006241 0.382E-04 6651.0373 + 100 -209.570479 0.291E-03 0.289973 0.238E-02 0.006250 0.386E-04 6674.7434 + 102 -209.570545 0.290E-03 0.290364 0.236E-02 0.006261 0.387E-04 6676.5325 + 103 -209.570535 0.287E-03 0.290328 0.233E-02 0.006259 0.384E-04 6707.8706 + 104 -209.570553 0.285E-03 0.290538 0.232E-02 0.006260 0.380E-04 6745.7068 + 105 -209.570572 0.283E-03 0.290773 0.231E-02 0.006261 0.377E-04 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0.809E-03 0.006267 0.131E-04 11466.1484 + 741 -209.570622 0.991E-04 0.291132 0.808E-03 0.006267 0.130E-04 11472.3675 + 742 -209.570621 0.989E-04 0.291115 0.807E-03 0.006267 0.130E-04 11477.0476 + 744 -209.570614 0.988E-04 0.291044 0.806E-03 0.006266 0.130E-04 11479.6139 + 745 -209.570612 0.987E-04 0.291027 0.805E-03 0.006266 0.130E-04 11482.5263 + 746 -209.570607 0.987E-04 0.290983 0.806E-03 0.006266 0.130E-04 11492.3237 + 747 -209.570605 0.986E-04 0.290973 0.805E-03 0.006265 0.130E-04 11497.1898 + 748 -209.570608 0.985E-04 0.290978 0.804E-03 0.006266 0.130E-04 11501.9845 + 749 -209.570609 0.984E-04 0.290981 0.802E-03 0.006266 0.130E-04 11506.4414 + 752 -209.570612 0.981E-04 0.291022 0.801E-03 0.006266 0.129E-04 11509.8364 + 754 -209.570608 0.980E-04 0.290994 0.800E-03 0.006266 0.129E-04 11512.7782 + 755 -209.570611 0.979E-04 0.291011 0.800E-03 0.006266 0.129E-04 11514.4024 + 756 -209.570616 0.979E-04 0.291057 0.800E-03 0.006267 0.129E-04 11520.6736 + 759 -209.570623 0.978E-04 0.291107 0.798E-03 0.006268 0.129E-04 11524.6110 + 760 -209.570624 0.976E-04 0.291112 0.797E-03 0.006268 0.129E-04 11528.0638 + 761 -209.570622 0.975E-04 0.291100 0.796E-03 0.006268 0.128E-04 11535.5093 + 764 -209.570621 0.972E-04 0.291080 0.793E-03 0.006268 0.128E-04 11540.4964 + 765 -209.570624 0.972E-04 0.291108 0.793E-03 0.006268 0.128E-04 11542.7096 + 766 -209.570626 0.970E-04 0.291122 0.792E-03 0.006268 0.128E-04 11548.9424 + 768 -209.570623 0.968E-04 0.291106 0.790E-03 0.006268 0.128E-04 11553.0033 + 769 -209.570622 0.967E-04 0.291103 0.789E-03 0.006267 0.127E-04 11556.6276 + 770 -209.570620 0.951E-04 0.291110 0.779E-03 0.006267 0.125E-04 11565.0938 + 774 -209.570612 0.947E-04 0.291050 0.775E-03 0.006266 0.124E-04 11570.6082 + 775 -209.570607 0.947E-04 0.291009 0.776E-03 0.006265 0.124E-04 11580.4588 + 779 -209.570607 0.944E-04 0.290979 0.773E-03 0.006265 0.124E-04 11583.6123 + 780 -209.570606 0.943E-04 0.290972 0.772E-03 0.006266 0.124E-04 11586.7435 + 781 -209.570606 0.942E-04 0.290966 0.771E-03 0.006266 0.124E-04 11594.0881 + 784 -209.570598 0.941E-04 0.290900 0.771E-03 0.006265 0.123E-04 11595.7043 + 785 -209.570602 0.941E-04 0.290931 0.771E-03 0.006265 0.123E-04 11598.8123 + 786 -209.570601 0.940E-04 0.290918 0.770E-03 0.006265 0.123E-04 11602.4048 + 787 -209.570604 0.939E-04 0.290956 0.770E-03 0.006265 0.123E-04 11608.3842 + 789 -209.570606 0.937E-04 0.290965 0.768E-03 0.006266 0.123E-04 11609.8417 + 790 -209.570606 0.936E-04 0.290973 0.767E-03 0.006265 0.123E-04 11612.2067 + 791 -209.570605 0.935E-04 0.290968 0.766E-03 0.006265 0.123E-04 11614.0518 + 792 -209.570599 0.936E-04 0.290916 0.767E-03 0.006264 0.123E-04 11615.4002 + 793 -209.570600 0.935E-04 0.290935 0.766E-03 0.006264 0.123E-04 11623.2319 + 795 -209.570596 0.933E-04 0.290898 0.765E-03 0.006264 0.122E-04 11625.0167 + 796 -209.570595 0.932E-04 0.290889 0.764E-03 0.006264 0.122E-04 11628.4676 + 797 -209.570595 0.930E-04 0.290891 0.763E-03 0.006264 0.122E-04 11631.9073 + 798 -209.570595 0.929E-04 0.290888 0.762E-03 0.006264 0.122E-04 11636.1732 + 799 -209.570594 0.928E-04 0.290874 0.761E-03 0.006264 0.122E-04 11640.0784 + 800 -209.570595 0.927E-04 0.290880 0.760E-03 0.006264 0.122E-04 11645.1343 + 801 -209.570595 0.926E-04 0.290875 0.759E-03 0.006264 0.121E-04 11650.9746 + 804 -209.570602 0.926E-04 0.290935 0.760E-03 0.006265 0.121E-04 11655.4004 + 805 -209.570600 0.925E-04 0.290922 0.759E-03 0.006265 0.121E-04 11659.1215 + 806 -209.570595 0.926E-04 0.290879 0.760E-03 0.006264 0.121E-04 11665.9002 + 808 -209.570588 0.925E-04 0.290822 0.759E-03 0.006263 0.121E-04 11669.2395 + 809 -209.570587 0.924E-04 0.290813 0.758E-03 0.006263 0.121E-04 11671.5183 + 810 -209.570590 0.924E-04 0.290841 0.758E-03 0.006264 0.121E-04 11674.7799 + 811 -209.570594 0.923E-04 0.290872 0.758E-03 0.006264 0.121E-04 11681.0732 + 815 -209.570597 0.922E-04 0.290898 0.756E-03 0.006264 0.121E-04 11682.5922 + 816 -209.570596 0.921E-04 0.290884 0.756E-03 0.006264 0.121E-04 11684.8008 + 817 -209.570589 0.922E-04 0.290833 0.756E-03 0.006263 0.121E-04 11694.5811 + 820 -209.570584 0.920E-04 0.290793 0.755E-03 0.006263 0.120E-04 11696.5169 + 821 -209.570579 0.921E-04 0.290749 0.756E-03 0.006262 0.121E-04 11701.9389 + 822 -209.570582 0.920E-04 0.290767 0.755E-03 0.006262 0.120E-04 11708.3022 + 825 -209.570590 0.921E-04 0.290838 0.756E-03 0.006263 0.120E-04 11709.9270 + 826 -209.570596 0.922E-04 0.290883 0.757E-03 0.006264 0.121E-04 11713.6320 + 827 -209.570598 0.921E-04 0.290906 0.756E-03 0.006265 0.120E-04 11715.2170 + 828 -209.570597 0.920E-04 0.290903 0.755E-03 0.006264 0.120E-04 11725.1121 + 831 -209.570597 0.917E-04 0.290905 0.753E-03 0.006264 0.120E-04 11729.2914 + 832 -209.570599 0.916E-04 0.290923 0.753E-03 0.006264 0.120E-04 11733.4576 + 833 -209.570604 0.917E-04 0.290956 0.752E-03 0.006265 0.120E-04 11739.5989 + 835 -209.570603 0.914E-04 0.290950 0.751E-03 0.006265 0.120E-04 11746.4598 + 836 -209.570603 0.913E-04 0.290945 0.750E-03 0.006265 0.119E-04 11754.0436 + 840 -209.570605 0.909E-04 0.290968 0.746E-03 0.006265 0.119E-04 11756.3477 + 841 -209.570609 0.909E-04 0.290997 0.746E-03 0.006266 0.119E-04 11759.2710 + 842 -209.570613 0.909E-04 0.291033 0.746E-03 0.006266 0.119E-04 11761.8225 + 843 -209.570612 0.908E-04 0.291016 0.745E-03 0.006266 0.119E-04 11768.7347 + 846 -209.570608 0.905E-04 0.290986 0.743E-03 0.006266 0.118E-04 11772.8759 + 847 -209.570607 0.904E-04 0.290978 0.742E-03 0.006266 0.118E-04 11774.7295 + 849 -209.570606 0.905E-04 0.290952 0.743E-03 0.006266 0.118E-04 11783.6089 + 851 -209.570604 0.903E-04 0.290937 0.742E-03 0.006265 0.118E-04 11787.1699 + 852 -209.570624 0.884E-04 0.291108 0.730E-03 0.006268 0.115E-04 11790.3007 + 854 -209.570627 0.884E-04 0.291128 0.729E-03 0.006268 0.115E-04 11796.7985 + 857 -209.570633 0.883E-04 0.291190 0.729E-03 0.006269 0.115E-04 11799.2990 + 858 -209.570633 0.882E-04 0.291201 0.728E-03 0.006269 0.115E-04 11801.6413 + 859 -209.570632 0.881E-04 0.291192 0.727E-03 0.006269 0.115E-04 11804.6769 + 860 -209.570636 0.881E-04 0.291227 0.727E-03 0.006269 0.114E-04 11807.2167 + 861 -209.570634 0.880E-04 0.291219 0.727E-03 0.006269 0.114E-04 11811.1129 + 864 -209.570634 0.877E-04 0.291200 0.725E-03 0.006269 0.114E-04 11813.6650 + 866 -209.570633 0.875E-04 0.291197 0.723E-03 0.006269 0.114E-04 11825.7071 + 870 -209.570633 0.872E-04 0.291192 0.720E-03 0.006269 0.113E-04 11830.4903 + 872 -209.570643 0.872E-04 0.291264 0.721E-03 0.006270 0.113E-04 11842.1766 + 876 -209.570644 0.872E-04 0.291261 0.719E-03 0.006271 0.113E-04 11844.0963 + 877 -209.570640 0.872E-04 0.291229 0.719E-03 0.006270 0.113E-04 11846.1982 + 878 -209.570640 0.871E-04 0.291232 0.718E-03 0.006270 0.113E-04 11848.2164 + 879 -209.570640 0.870E-04 0.291227 0.717E-03 0.006270 0.113E-04 11858.8506 + 883 -209.570640 0.867E-04 0.291235 0.716E-03 0.006270 0.113E-04 11864.0276 + 884 -209.570645 0.868E-04 0.291266 0.716E-03 0.006271 0.113E-04 11867.0756 + 885 -209.570645 0.867E-04 0.291269 0.715E-03 0.006271 0.113E-04 11873.4173 + 887 -209.570644 0.866E-04 0.291269 0.714E-03 0.006271 0.113E-04 11877.9609 + 888 -209.570647 0.865E-04 0.291288 0.714E-03 0.006271 0.113E-04 11880.9826 + 889 -209.570643 0.865E-04 0.291253 0.714E-03 0.006271 0.113E-04 11887.6938 + 891 -209.570645 0.864E-04 0.291259 0.712E-03 0.006271 0.112E-04 11892.6625 + 892 -209.570651 0.865E-04 0.291311 0.713E-03 0.006272 0.113E-04 11896.0261 + 893 -209.570648 0.865E-04 0.291278 0.713E-03 0.006271 0.113E-04 11905.0330 + 896 -209.570640 0.864E-04 0.291222 0.712E-03 0.006270 0.113E-04 11909.9757 + 898 -209.570646 0.864E-04 0.291270 0.712E-03 0.006271 0.113E-04 11914.7858 + 899 -209.570650 0.864E-04 0.291307 0.712E-03 0.006271 0.113E-04 11919.0098 + 901 -209.570648 0.863E-04 0.291294 0.711E-03 0.006271 0.112E-04 11924.2583 + 902 -209.570655 0.865E-04 0.291355 0.713E-03 0.006272 0.113E-04 11932.6435 + 904 -209.570658 0.864E-04 0.291381 0.712E-03 0.006272 0.112E-04 11936.7921 + 905 -209.570657 0.863E-04 0.291377 0.711E-03 0.006272 0.112E-04 11939.7940 + 906 -209.570657 0.862E-04 0.291375 0.711E-03 0.006272 0.112E-04 11946.8286 + 909 -209.570655 0.861E-04 0.291368 0.709E-03 0.006272 0.112E-04 11949.1113 + 910 -209.570655 0.860E-04 0.291366 0.709E-03 0.006272 0.112E-04 11951.0312 + 911 -209.570655 0.859E-04 0.291361 0.708E-03 0.006272 0.112E-04 11953.6743 + 912 -209.570652 0.858E-04 0.291339 0.707E-03 0.006272 0.112E-04 11959.9272 + 915 -209.570651 0.857E-04 0.291330 0.707E-03 0.006271 0.112E-04 11961.1448 + 916 -209.570645 0.858E-04 0.291287 0.707E-03 0.006271 0.112E-04 11963.7129 + 917 -209.570643 0.857E-04 0.291268 0.707E-03 0.006270 0.112E-04 11967.0208 + 918 -209.570641 0.856E-04 0.291260 0.706E-03 0.006270 0.111E-04 11974.3654 + 920 -209.570639 0.856E-04 0.291237 0.706E-03 0.006270 0.111E-04 11977.3574 + 921 -209.570635 0.856E-04 0.291206 0.706E-03 0.006269 0.111E-04 11979.9531 + 923 -209.570634 0.854E-04 0.291204 0.704E-03 0.006269 0.111E-04 11989.5350 + 926 -209.570638 0.852E-04 0.291241 0.703E-03 0.006269 0.111E-04 11992.3961 + 927 -209.570638 0.851E-04 0.291245 0.702E-03 0.006269 0.111E-04 11996.1237 + 929 -209.570633 0.850E-04 0.291211 0.701E-03 0.006269 0.111E-04 12004.3382 + 931 -209.570643 0.827E-04 0.291290 0.684E-03 0.006270 0.107E-04 12005.4168 + 932 -209.570644 0.827E-04 0.291307 0.683E-03 0.006270 0.107E-04 12010.2102 + 933 -209.570648 0.826E-04 0.291333 0.683E-03 0.006271 0.107E-04 12012.3220 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.270799123993917E-003 + ------- + +.. >>>>> [ RES MEM : 5.057072 GB ] [ VIRT MEM : 15.190754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30813.144782 s ] [ CPU TIME: 2023158.140146 s ] <<<<< .. + +* Number of generators 2621431 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.056900 GB ] [ VIRT MEM : 15.191246 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30813.210918 s ] [ CPU TIME: 2023158.205347 s ] <<<<< .. + +* Number of selectors 2621431 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9441595440335345 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.52896861 +# PT2 -0.04168080 0.00008256 +# rPT2 -0.04142105 0.00008205 +# +# E+PT2 -209.57064941 0.00008256 +# E+rPT2 -209.57038967 0.00008205 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.153270993257145E-003 + E = -209.528968613605 + Variance = 0.291347467346365 +/- 6.826093451980092E-004 + PT norm = 7.918837745524224E-002 +/- 6.772796833886547E-005 + PT2 = -4.168079583703705E-002 +/- 8.256484039096881E-005 + rPT2 = -4.142105273582633E-002 +/- 8.205031932045071E-005 + E+PT2 = -209.570649409442 +/- 8.256484039096881E-005 + E+rPT2 = -209.570389666341 +/- 8.205031932045071E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.313913708221 + Vee = 230.100580045227 + Vecp = 0.000000000000000E+000 + T = 209.408789182737 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0482 -209.58744719 + -0.0558 -209.58734164 + -0.0647 -209.58578238 + -0.0741 -209.58558623 + -0.0850 -209.58570503 + -0.0990 -209.58493035 + -0.1161 -209.58430231 + =========== =================== + +* Number of unique alpha determinants 333854 +* Number of unique beta determinants 333926 + +.. >>>>> [ RES MEM : 5.886753 GB ] [ VIRT MEM : 16.067715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33550.427012 s ] [ CPU TIME: 2026636.513483 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) 9.096649106591940 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5289686136 0.003153 0.140E-02 + 1 -209.5374510972 0.002760 0.141E-03 + 2 -209.5376247590 0.002781 0.124E-04 + 3 -209.5376522057 0.002791 0.147E-05 + 4 -209.5376575307 0.002790 0.315E-06 + 5 -209.5376588129 0.002786 0.533E-07 + 6 -209.5376590271 0.002784 0.102E-07 + 7 -209.5376590659 0.002784 0.203E-08 + 8 -209.5376590738 0.002784 0.416E-09 + 9 -209.5376590754 0.002784 0.837E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 10.842754 GB ] [ VIRT MEM : 22.105709 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60757.136028 s ] [ CPU TIME: 2057318.031817 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.608429 GB ] [ VIRT MEM : 15.697491 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60757.651421 s ] [ CPU TIME: 2057333.711110 s ] <<<<< .. + +* Energy of state 1 -209.5376590753798 +* S^2 of state 1 0.2783640072271429E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.610413 GB ] [ VIRT MEM : 15.713604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60790.563751 s ] [ CPU TIME: 2057656.577640 s ] <<<<< .. + +* Number of generators 5242858 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.756596 GB ] [ VIRT MEM : 15.916664 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60793.251668 s ] [ CPU TIME: 2057790.499621 s ] <<<<< .. + +* Number of selectors 5242858 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -209.5376590753798 + +.. >>>>> [ RES MEM : 6.546654 GB ] [ VIRT MEM : 16.710938 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60795.643707 s ] [ CPU TIME: 2057993.605355 s ] <<<<< .. + +* Number of generators 5242858 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 6.624542 GB ] [ VIRT MEM : 16.789070 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60795.718867 s ] [ CPU TIME: 2057993.680390 s ] <<<<< .. + +* Number of selectors 5242858 +* pt2_n_tasks_max 525 +* Number of tasks 5583915 +* Number of fragmented tasks 8097 +* Number of threads for PT2 128 +* Memory (Gb) 37.25519654028118 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.572067 0.414E-02 0.248577 0.371E-01 0.005023 0.478E-03 4373.6949 + 4 -209.572164 0.278E-02 0.251735 0.251E-01 0.004997 0.322E-03 5157.5387 + 5 -209.571389 0.225E-02 0.245174 0.202E-01 0.004900 0.264E-03 5828.5918 + 6 -209.570742 0.194E-02 0.238293 0.178E-01 0.004842 0.221E-03 6532.2673 + 7 -209.570899 0.163E-02 0.239447 0.149E-01 0.004857 0.186E-03 6881.5928 + 8 -209.571840 0.171E-02 0.246612 0.148E-01 0.004989 0.211E-03 7461.6121 + 9 -209.571970 0.151E-02 0.247177 0.130E-01 0.005012 0.186E-03 7971.4691 + 10 -209.571611 0.139E-02 0.244234 0.120E-01 0.004963 0.173E-03 8091.6508 + 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30175.3992 + 1211 -209.572965 0.759E-04 0.253525 0.640E-03 0.005163 0.967E-05 30177.6280 + 1212 -209.572965 0.758E-04 0.253528 0.639E-03 0.005163 0.966E-05 30180.1423 + 1213 -209.572964 0.757E-04 0.253525 0.638E-03 0.005163 0.965E-05 30184.6230 + 1214 -209.572966 0.757E-04 0.253533 0.638E-03 0.005164 0.965E-05 30188.4818 + 1215 -209.572963 0.757E-04 0.253506 0.638E-03 0.005163 0.965E-05 30204.0537 + 1218 -209.572958 0.756E-04 0.253471 0.637E-03 0.005162 0.964E-05 30207.6929 + 1219 -209.572955 0.756E-04 0.253449 0.637E-03 0.005162 0.963E-05 30212.0656 + 1220 -209.572956 0.755E-04 0.253456 0.637E-03 0.005162 0.963E-05 30215.8671 + 1221 -209.572953 0.755E-04 0.253433 0.636E-03 0.005162 0.963E-05 30217.6514 + 1222 -209.572956 0.755E-04 0.253460 0.636E-03 0.005162 0.962E-05 30231.0687 + 1225 -209.572948 0.755E-04 0.253403 0.636E-03 0.005161 0.962E-05 30237.0283 + 1226 -209.572950 0.754E-04 0.253420 0.636E-03 0.005161 0.962E-05 30241.3713 + 1227 -209.572948 0.754E-04 0.253404 0.635E-03 0.005161 0.962E-05 30245.6397 + 1228 -209.572941 0.739E-04 0.253357 0.626E-03 0.005160 0.938E-05 30256.3905 + 1232 -209.572936 0.738E-04 0.253313 0.625E-03 0.005159 0.937E-05 30260.5690 + 1233 -209.572936 0.738E-04 0.253311 0.625E-03 0.005159 0.936E-05 30262.6621 + 1234 -209.572937 0.737E-04 0.253317 0.624E-03 0.005159 0.936E-05 30266.8957 + 1237 -209.572936 0.736E-04 0.253321 0.623E-03 0.005159 0.934E-05 30268.6941 + 1238 -209.572936 0.735E-04 0.253323 0.623E-03 0.005159 0.934E-05 30280.7399 + 1242 -209.572944 0.735E-04 0.253381 0.622E-03 0.005160 0.933E-05 30282.7612 + 1243 -209.572944 0.734E-04 0.253381 0.621E-03 0.005160 0.932E-05 30285.2901 + 1244 -209.572945 0.734E-04 0.253386 0.621E-03 0.005161 0.931E-05 30287.5509 + 1245 -209.572945 0.733E-04 0.253394 0.620E-03 0.005160 0.931E-05 30291.8231 + 1247 -209.572946 0.732E-04 0.253397 0.620E-03 0.005161 0.930E-05 30296.1754 + 1248 -209.572948 0.732E-04 0.253415 0.619E-03 0.005161 0.929E-05 30304.9835 + 1253 -209.572951 0.731E-04 0.253449 0.619E-03 0.005161 0.928E-05 30308.1648 + 1254 -209.572950 0.731E-04 0.253439 0.618E-03 0.005161 0.928E-05 30311.9500 + 1255 -209.572951 0.730E-04 0.253451 0.618E-03 0.005161 0.927E-05 30314.9278 + 1257 -209.572953 0.729E-04 0.253464 0.617E-03 0.005161 0.926E-05 30316.8499 + 1258 -209.572952 0.729E-04 0.253460 0.617E-03 0.005161 0.926E-05 30320.8540 + 1259 -209.572949 0.729E-04 0.253429 0.617E-03 0.005161 0.926E-05 30329.8039 + 1263 -209.572947 0.728E-04 0.253414 0.616E-03 0.005160 0.925E-05 30331.1195 + 1264 -209.572946 0.728E-04 0.253408 0.615E-03 0.005161 0.924E-05 30332.6871 + 1265 -209.572946 0.727E-04 0.253406 0.615E-03 0.005160 0.924E-05 30333.8352 + 1266 -209.572942 0.728E-04 0.253372 0.615E-03 0.005160 0.924E-05 30337.2016 + 1267 -209.572943 0.727E-04 0.253383 0.615E-03 0.005160 0.924E-05 30338.7399 + 1268 -209.572941 0.727E-04 0.253370 0.615E-03 0.005160 0.924E-05 30340.0102 + 1270 -209.572938 0.726E-04 0.253343 0.614E-03 0.005159 0.923E-05 30343.8293 + 1271 -209.572937 0.726E-04 0.253336 0.614E-03 0.005159 0.922E-05 30353.2227 + 1274 -209.572936 0.724E-04 0.253332 0.613E-03 0.005159 0.920E-05 30355.5161 + 1276 -209.572936 0.723E-04 0.253330 0.612E-03 0.005159 0.919E-05 30360.3861 + 1277 -209.572937 0.723E-04 0.253345 0.611E-03 0.005159 0.918E-05 30364.0028 + 1279 -209.572943 0.723E-04 0.253382 0.611E-03 0.005160 0.919E-05 30368.7223 + 1281 -209.572942 0.722E-04 0.253377 0.610E-03 0.005160 0.917E-05 30383.3397 + 1288 -209.572943 0.718E-04 0.253402 0.608E-03 0.005160 0.913E-05 30385.2373 + 1289 -209.572940 0.718E-04 0.253376 0.608E-03 0.005160 0.913E-05 30387.6209 + 1290 -209.572942 0.718E-04 0.253391 0.607E-03 0.005160 0.913E-05 30388.6568 + 1291 -209.572941 0.718E-04 0.253378 0.607E-03 0.005160 0.912E-05 30391.0944 + 1293 -209.572941 0.717E-04 0.253374 0.606E-03 0.005160 0.911E-05 30394.9628 + 1294 -209.572940 0.716E-04 0.253375 0.606E-03 0.005160 0.910E-05 30397.0984 + 1295 -209.572944 0.716E-04 0.253410 0.606E-03 0.005160 0.910E-05 30407.5276 + 1298 -209.572949 0.716E-04 0.253462 0.606E-03 0.005160 0.909E-05 30408.9147 + 1299 -209.572950 0.715E-04 0.253466 0.606E-03 0.005161 0.908E-05 30409.9230 + 1300 -209.572949 0.715E-04 0.253462 0.605E-03 0.005161 0.908E-05 30415.5307 + 1301 -209.572948 0.714E-04 0.253446 0.605E-03 0.005160 0.907E-05 30417.9210 + 1302 -209.572949 0.714E-04 0.253452 0.604E-03 0.005161 0.907E-05 30421.9846 + 1305 -209.572951 0.713E-04 0.253480 0.603E-03 0.005161 0.905E-05 30433.2443 + 1312 -209.572958 0.712E-04 0.253528 0.603E-03 0.005162 0.904E-05 30435.9440 + 1313 -209.572957 0.711E-04 0.253517 0.603E-03 0.005162 0.903E-05 30439.5388 + 1314 -209.572958 0.711E-04 0.253530 0.602E-03 0.005162 0.903E-05 30442.3452 + 1316 -209.572958 0.710E-04 0.253526 0.601E-03 0.005162 0.901E-05 30445.2903 + 1318 -209.572960 0.709E-04 0.253546 0.601E-03 0.005162 0.900E-05 30448.7570 + 1319 -209.572960 0.709E-04 0.253547 0.600E-03 0.005162 0.900E-05 30459.3390 + 1325 -209.572955 0.707E-04 0.253512 0.599E-03 0.005161 0.897E-05 30461.8034 + 1326 -209.572953 0.706E-04 0.253496 0.598E-03 0.005161 0.897E-05 30463.9400 + 1327 -209.572951 0.706E-04 0.253480 0.598E-03 0.005161 0.897E-05 30465.0283 + 1328 -209.572952 0.706E-04 0.253489 0.598E-03 0.005161 0.896E-05 30467.0876 + 1329 -209.572952 0.705E-04 0.253488 0.597E-03 0.005161 0.895E-05 30476.2239 + 1332 -209.572951 0.705E-04 0.253483 0.597E-03 0.005161 0.895E-05 30478.4959 + 1334 -209.572953 0.704E-04 0.253504 0.596E-03 0.005161 0.894E-05 30480.6943 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.160743887963011E-003 + ------- + +.. >>>>> [ RES MEM : 13.014637 GB ] [ VIRT MEM : 33.460258 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91297.847860 s ] [ CPU TIME: 5936573.333063 s ] <<<<< .. + +* Number of generators 5242858 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.972328 GB ] [ VIRT MEM : 33.417099 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91297.973758 s ] [ CPU TIME: 5936573.458008 s ] <<<<< .. + +* Number of selectors 5242858 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9528155400186756 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.53765908 +# PT2 -0.03529385 0.00007032 +# rPT2 -0.03511265 0.00006996 +# +# E+PT2 -209.57295293 0.00007032 +# E+rPT2 -209.57277172 0.00006996 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 2.783640072271429E-003 + E = -209.537659075380 + Variance = 0.253508105697187 +/- 5.956580921903654E-004 + PT norm = 7.183831768605813E-002 +/- 6.213434215680792E-005 + PT2 = -3.529385498239716E-002 +/- 7.032307952088603E-005 + rPT2 = -3.511264760090061E-002 +/- 6.996202343604891E-005 + E+PT2 = -209.572952930362 +/- 7.032307952088603E-005 + E+rPT2 = -209.572771722981 +/- 6.996202343604891E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.312807450731 + Vee = 230.075802860703 + Vecp = 0.000000000000000E+000 + T = 209.423769647996 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0414 -209.58603027 + -0.0482 -209.58670036 + -0.0558 -209.58692062 + -0.0647 -209.58604992 + -0.0741 -209.58584201 + -0.0850 -209.58586921 + -0.0990 -209.58523937 + =========== =================== + +* Number of unique alpha determinants 566074 +* Number of unique beta determinants 565977 + +.. >>>>> [ RES MEM : 14.757069 GB ] [ VIRT MEM : 35.138630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101628.687630 s ] [ CPU TIME: 5948212.924066 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) 17.65892864391208 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5376590754 0.002784 0.121E-02 + 1 -209.5452580466 0.002388 0.989E-04 + 2 -209.5454075976 0.002401 0.927E-05 + 3 -209.5454298421 0.002412 0.134E-05 + 4 -209.5454352304 0.002410 0.363E-06 + 5 -209.5454366313 0.002406 0.669E-07 + 6 -209.5454368974 0.002405 0.136E-07 + 7 -209.5454369493 0.002405 0.300E-08 + 8 -209.5454369602 0.002405 0.708E-09 + 9 -209.5454369626 0.002405 0.147E-09 + 10 -209.5454369631 0.002405 0.282E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 26.059689 GB ] [ VIRT MEM : 48.157784 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167936.718407 s ] [ CPU TIME: 6021027.045033 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.122208 GB ] [ VIRT MEM : 35.343315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167937.920009 s ] [ CPU TIME: 6021033.593286 s ] <<<<< .. + +* Energy of state 1 -209.5454369630853 +* S^2 of state 1 0.2405110177928222E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 14.250252 GB ] [ VIRT MEM : 34.478527 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 167996.191111 s ] [ CPU TIME: 6021538.984880 s ] <<<<< .. + +* Number of generators 10485726 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.646175 GB ] [ VIRT MEM : 35.122818 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168001.942078 s ] [ CPU TIME: 6021697.807245 s ] <<<<< .. + +* Number of selectors 10485726 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -209.5454369630853 + +.. >>>>> [ RES MEM : 16.069778 GB ] [ VIRT MEM : 36.552334 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168007.566062 s ] [ CPU TIME: 6022138.579775 s ] <<<<< .. + +* Number of generators 10485726 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 16.108997 GB ] [ VIRT MEM : 36.590908 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 168007.773964 s ] [ CPU TIME: 6022138.787519 s ] <<<<< .. + +* Number of selectors 10485726 +* pt2_n_tasks_max 638 +* Number of tasks 10904715 +* Number of fragmented tasks 8646 +* Number of threads for PT2 128 +* Memory (Gb) 37.83436970420182 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== diff --git a/output/pyrrole_opt.fci2.out b/output/pyrrole_opt.fci2.out new file mode 100644 index 0000000..5f3f623 --- /dev/null +++ b/output/pyrrole_opt.fci2.out @@ -0,0 +1,2760 @@ +Master : irene4065 +Slaves : irene6112,irene6110,irene6088,irene6074,irene6111,irene4107,irene4347,irene6141,irene4342 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 pyrrole_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 26/06/2021 19:03:21 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : pyrrole_opt + + +Task server running : tcp://10.131.0.66:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000449 s ] [ CPU TIME: 0.039579 s ] <<<<< .. + +* mo_num 95 + MO map initialized: 10399080 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.201537 s ] [ CPU TIME: 17.220336 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018959 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.427638 s ] [ CPU TIME: 45.933718 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018959 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.435680 s ] [ CPU TIME: 46.937012 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018959 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.444932 s ] [ CPU TIME: 46.937739 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019176 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.467075 s ] [ CPU TIME: 49.722183 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019176 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.471988 s ] [ CPU TIME: 50.346133 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.492030 s ] [ CPU TIME: 52.876262 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.514363 s ] [ CPU TIME: 55.712827 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.684961 s ] [ CPU TIME: 77.314087 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019344 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.717951 s ] [ CPU TIME: 81.453214 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019344 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.719041 s ] [ CPU TIME: 81.593975 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.722553 s ] [ CPU TIME: 82.034460 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021992 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.796729 s ] [ CPU TIME: 87.267898 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022228 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.799284 s ] [ CPU TIME: 87.597742 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022255 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.802915 s ] [ CPU TIME: 88.057035 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022266 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.035095 s ] [ CPU TIME: 117.545668 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022289 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.109109 s ] [ CPU TIME: 126.928614 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.121457 0.331670 +C 6.000000 0.000000 -1.121457 0.331670 +C 6.000000 0.000000 0.712108 -0.981660 +C 6.000000 0.000000 -0.712108 -0.981660 +N 7.000000 0.000000 0.000000 1.116217 +H 1.000000 0.000000 0.000000 2.118071 +H 1.000000 0.000000 2.104265 0.766408 +H 1.000000 0.000000 -2.104265 0.766408 +H 1.000000 0.000000 1.358539 -1.840675 +H 1.000000 0.000000 -1.358539 -1.840675 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0019 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 79.9365100860596 MB + Number of AO integrals : 6728921 + cpu time : 323.727002000000 s + wall time : 2.82808279991150 s ( x 114.468714285922 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.122017 GB ] [ VIRT MEM : 8.952534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.276022 s ] [ CPU TIME: 371.045170 s ] <<<<< .. + + Read mo_coef + Buffers : 29.57607 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.763859 GB ] [ VIRT MEM : 11.188217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.628393 s ] [ CPU TIME: 385.850318 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.763859 GB ] [ VIRT MEM : 11.188217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.632197 s ] [ CPU TIME: 386.337769 s ] <<<<< .. + + 1.000000 % in 2.62338805198669 s 181.479839324951 MB + Molecular integrals provided: + Size of MO map 181.479896545410 MB + Number of MO integrals: 10399080 + cpu time : 316.985819000000 s + wall time : 3.52272415161133 s ( x 89.9831509245502 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.613098 GB ] [ VIRT MEM : 9.459290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.820048 s ] [ CPU TIME: 690.735227 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.613129 GB ] [ VIRT MEM : 9.459290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.830182 s ] [ CPU TIME: 692.023480 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 10485760 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.613129 GB ] [ VIRT MEM : 9.459290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.930071 s ] [ CPU TIME: 704.710577 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.613129 GB ] [ VIRT MEM : 9.459290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.930752 s ] [ CPU TIME: 704.798225 s ] <<<<< .. + +* Dimension of the psi arrays 10485760 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.247833 GB ] [ VIRT MEM : 10.085274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.484425 s ] [ CPU TIME: 1124.449851 s ] <<<<< .. + + Read psi_coef 10485760 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.398766 GB ] [ VIRT MEM : 10.242508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.990042 s ] [ CPU TIME: 1236.896592 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.398766 GB ] [ VIRT MEM : 10.242508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.993179 s ] [ CPU TIME: 1236.896867 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.398766 GB ] [ VIRT MEM : 10.242508 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.993820 s ] [ CPU TIME: 1236.897119 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 566074 +* Number of unique beta determinants 565977 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 4.036850 GB ] [ VIRT MEM : 14.763966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.801190 s ] [ CPU TIME: 1799.358574 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 4.037029 GB ] [ VIRT MEM : 14.763966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.802261 s ] [ CPU TIME: 1799.499092 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 4.037029 GB ] [ VIRT MEM : 14.763966 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.806626 s ] [ CPU TIME: 1800.054050 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.045898 GB ] [ VIRT MEM : 14.819450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.083382 s ] [ CPU TIME: 1835.161126 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.045898 GB ] [ VIRT MEM : 14.819450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.084068 s ] [ CPU TIME: 1835.251128 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 4.049137 GB ] [ VIRT MEM : 14.819450 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.162258 s ] [ CPU TIME: 1845.253890 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.645866 GB ] [ VIRT MEM : 14.769642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.187104 s ] [ CPU TIME: 2172.967702 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.645866 GB ] [ VIRT MEM : 14.769642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.187332 s ] [ CPU TIME: 2173.003695 s ] <<<<< .. + +* Nuclear repulsion energy 161.2755758666519 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.645866 GB ] [ VIRT MEM : 14.769642 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.190338 s ] [ CPU TIME: 2173.382528 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 4.994232 GB ] [ VIRT MEM : 15.082634 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.717259 s ] [ CPU TIME: 2205.655761 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.996037 GB ] [ VIRT MEM : 15.082817 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 201.710615 s ] [ CPU TIME: 2280.879355 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 5.395287 GB ] [ VIRT MEM : 15.561359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.719322 s ] [ CPU TIME: 2317.589828 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.395287 GB ] [ VIRT MEM : 15.561359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.743026 s ] [ CPU TIME: 2317.674763 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.395287 GB ] [ VIRT MEM : 15.561359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.744041 s ] [ CPU TIME: 2317.675213 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.395287 GB ] [ VIRT MEM : 15.561359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.756720 s ] [ CPU TIME: 2317.675465 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.395287 GB ] [ VIRT MEM : 15.561359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.771256 s ] [ CPU TIME: 2317.675783 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.395287 GB ] [ VIRT MEM : 15.561359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.798203 s ] [ CPU TIME: 2317.676322 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 5.395287 GB ] [ VIRT MEM : 15.561359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.802320 s ] [ CPU TIME: 2317.676578 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 5.395287 GB ] [ VIRT MEM : 15.561359 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.807187 s ] [ CPU TIME: 2317.676815 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 5.432453 GB ] [ VIRT MEM : 15.584820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.824357 s ] [ CPU TIME: 2319.753699 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.432453 GB ] [ VIRT MEM : 15.584820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.861204 s ] [ CPU TIME: 2324.433617 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.432453 GB ] [ VIRT MEM : 15.584820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.867059 s ] [ CPU TIME: 2325.177295 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.744827 GB ] [ VIRT MEM : 15.897812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 203.974213 s ] [ CPU TIME: 2338.864599 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 5.747658 GB ] [ VIRT MEM : 15.897812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.122530 s ] [ CPU TIME: 2357.796118 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.747658 GB ] [ VIRT MEM : 15.897812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.130632 s ] [ CPU TIME: 2358.827404 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.747658 GB ] [ VIRT MEM : 15.897812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.143178 s ] [ CPU TIME: 2360.421233 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.747658 GB ] [ VIRT MEM : 15.897812 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 204.143429 s ] [ CPU TIME: 2360.454090 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) 17.65892864391208 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5454369631 0.002405 0.327E-10 + 1 -209.5454369632 0.002405 0.101E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.765194 GB ] [ VIRT MEM : 28.988796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 438.125101 s ] [ CPU TIME: 3181.531950 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.046398 GB ] [ VIRT MEM : 16.174328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 438.456061 s ] [ CPU TIME: 3193.260575 s ] <<<<< .. + +* Energy of state 1 -209.5454369631700 +* S^2 of state 1 0.2405123289931078E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.724220 GB ] [ VIRT MEM : 15.852577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 505.298596 s ] [ CPU TIME: 3712.686319 s ] <<<<< .. + +* Number of generators 10485727 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 6.114914 GB ] [ VIRT MEM : 16.243698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 505.696576 s ] [ CPU TIME: 3713.072144 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 6.122456 GB ] [ VIRT MEM : 16.243698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 505.793949 s ] [ CPU TIME: 3725.509341 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 6.122456 GB ] [ VIRT MEM : 16.243698 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 505.794717 s ] [ CPU TIME: 3725.613900 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.506718 GB ] [ VIRT MEM : 15.573570 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 511.070719 s ] [ CPU TIME: 3867.751585 s ] <<<<< .. + +* Number of selectors 10485727 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 6.834908 GB ] [ VIRT MEM : 16.902206 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 511.625564 s ] [ CPU TIME: 3911.160640 s ] <<<<< .. + +* Number of core MOs 5 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -209.5454369631700 + +.. >>>>> [ RES MEM : 7.659161 GB ] [ VIRT MEM : 17.727730 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 515.838235 s ] [ CPU TIME: 4291.380276 s ] <<<<< .. + +* Number of generators 10485727 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.815269 GB ] [ VIRT MEM : 17.883987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 516.050185 s ] [ CPU TIME: 4291.592054 s ] <<<<< .. + +* Number of selectors 10485727 +* pt2_n_tasks_max 638 +* Number of tasks 10904716 +* Number of fragmented tasks 8646 +* Number of threads for PT2 128 +* Memory (Gb) 37.83436973873526 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 90 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 91 92 93 94 95 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 27.324253 GB ] [ VIRT MEM : 39.562386 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 539.650751 s ] [ CPU TIME: 4683.115266 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 32.031738 GB ] [ VIRT MEM : 47.722897 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 541.104172 s ] [ CPU TIME: 4840.570391 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 31.983650 GB ] [ VIRT MEM : 47.696476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 541.114594 s ] [ CPU TIME: 4841.345373 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 31.987175 GB ] [ VIRT MEM : 47.696476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 541.115598 s ] [ CPU TIME: 4841.478226 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 31.990101 GB ] [ VIRT MEM : 47.696476 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 541.116698 s ] [ CPU TIME: 4841.619304 s ] <<<<< .. + + 3 -209.574965 0.231E-02 0.213791 0.190E-01 0.004279 0.285E-03 880.1816 + 4 -209.575669 0.173E-02 0.223696 0.167E-01 0.004308 0.194E-03 1025.8318 + 5 -209.576030 0.137E-02 0.227522 0.133E-01 0.004334 0.149E-03 1174.8304 + 6 -209.576596 0.125E-02 0.233356 0.123E-01 0.004381 0.130E-03 1298.7316 + 7 -209.576897 0.109E-02 0.237179 0.111E-01 0.004403 0.112E-03 1389.4515 + 8 -209.577030 0.952E-03 0.237096 0.951E-02 0.004439 0.103E-03 1504.1076 + 9 -209.576955 0.840E-03 0.235620 0.850E-02 0.004441 0.902E-04 1600.1186 + 10 -209.576711 0.790E-03 0.233464 0.790E-02 0.004412 0.856E-04 1621.8156 + 11 -209.576190 0.893E-03 0.229296 0.834E-02 0.004346 0.103E-03 1641.3100 + 12 -209.576269 0.817E-03 0.229789 0.761E-02 0.004356 0.943E-04 1705.5929 + 13 -209.576084 0.772E-03 0.228243 0.715E-02 0.004331 0.901E-04 1727.5514 + 14 -209.576132 0.716E-03 0.228250 0.661E-02 0.004345 0.844E-04 1782.7835 + 15 -209.575913 0.703E-03 0.226834 0.632E-02 0.004309 0.869E-04 1835.6075 + 16 -209.575665 0.704E-03 0.224550 0.634E-02 0.004280 0.864E-04 1838.7168 + 17 -209.575569 0.666E-03 0.223816 0.598E-02 0.004267 0.820E-04 1860.7834 + 18 -209.575406 0.649E-03 0.222608 0.577E-02 0.004243 0.809E-04 1884.5160 + 19 -209.575239 0.638E-03 0.221159 0.566E-02 0.004221 0.797E-04 1944.5083 + 20 -209.575365 0.618E-03 0.222605 0.556E-02 0.004231 0.761E-04 2018.0107 + 22 -209.575477 0.568E-03 0.224063 0.520E-02 0.004237 0.691E-04 2047.7797 + 23 -209.575477 0.543E-03 0.223734 0.498E-02 0.004241 0.661E-04 2063.6470 + 24 -209.575460 0.520E-03 0.223589 0.477E-02 0.004238 0.634E-04 2094.3520 + 25 -209.575358 0.508E-03 0.222719 0.464E-02 0.004225 0.621E-04 2118.6764 + 26 -209.575249 0.500E-03 0.221725 0.457E-02 0.004213 0.610E-04 2133.7353 + 27 -209.575214 0.482E-03 0.221631 0.440E-02 0.004205 0.592E-04 2196.0284 + 28 -209.575407 0.499E-03 0.223563 0.462E-02 0.004226 0.602E-04 2239.2940 + 29 -209.575162 0.541E-03 0.221496 0.492E-02 0.004196 0.657E-04 2277.9017 + 30 -209.575284 0.537E-03 0.222325 0.483E-02 0.004213 0.659E-04 2330.9300 + 31 -209.575474 0.554E-03 0.223566 0.483E-02 0.004241 0.699E-04 2345.1558 + 32 -209.575456 0.537E-03 0.223272 0.469E-02 0.004241 0.676E-04 2380.0874 + 33 -209.575312 0.541E-03 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0.555E-03 0.004222 0.805E-05 6969.6586 + 1870 -209.575197 0.627E-04 0.220257 0.541E-03 0.004222 0.778E-05 6972.0046 + 1883 -209.575203 0.625E-04 0.220308 0.539E-03 0.004223 0.775E-05 6978.1924 + 1917 -209.575207 0.618E-04 0.220340 0.534E-03 0.004223 0.766E-05 6994.4493 + 1924 -209.575207 0.616E-04 0.220344 0.532E-03 0.004223 0.764E-05 6995.8416 + 1933 -209.575216 0.615E-04 0.220426 0.531E-03 0.004225 0.763E-05 7003.6667 + 1964 -209.575203 0.611E-04 0.220333 0.527E-03 0.004223 0.757E-05 7010.3276 + 1975 -209.575203 0.609E-04 0.220328 0.526E-03 0.004223 0.756E-05 7020.4900 + 1989 -209.575197 0.606E-04 0.220285 0.524E-03 0.004222 0.752E-05 7022.2747 + 2013 -209.575201 0.601E-04 0.220310 0.519E-03 0.004223 0.747E-05 7027.4411 + 2030 -209.575208 0.599E-04 0.220355 0.517E-03 0.004224 0.745E-05 7037.5935 + 2052 -209.575197 0.596E-04 0.220248 0.514E-03 0.004222 0.741E-05 7045.1487 + 2055 -209.575195 0.596E-04 0.220230 0.514E-03 0.004222 0.740E-05 7047.9137 + 2058 -209.575194 0.595E-04 0.220220 0.513E-03 0.004222 0.739E-05 7050.7014 + 2059 -209.575195 0.595E-04 0.220229 0.513E-03 0.004222 0.739E-05 7070.5733 + 2122 -209.575194 0.576E-04 0.220197 0.496E-03 0.004223 0.715E-05 7071.7348 + 2139 -209.575205 0.575E-04 0.220275 0.495E-03 0.004224 0.715E-05 7073.6976 + 2173 -209.575202 0.571E-04 0.220234 0.492E-03 0.004224 0.709E-05 7075.3449 + 2179 -209.575202 0.570E-04 0.220235 0.491E-03 0.004224 0.708E-05 7076.5491 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.222911553727391E-003 + ------- + +.. >>>>> [ RES MEM : 15.661598 GB ] [ VIRT MEM : 35.482937 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7630.422736 s ] [ CPU TIME: 903777.561573 s ] <<<<< .. + +* Number of generators 10485727 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.698357 GB ] [ VIRT MEM : 35.471210 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7630.649601 s ] [ CPU TIME: 903777.788274 s ] <<<<< .. + +* Number of selectors 10485727 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9603010766314020 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.54543696 +# PT2 -0.02975863 0.00005671 +# rPT2 -0.02963349 0.00005647 +# +# E+PT2 -209.57519559 0.00005671 +# E+rPT2 -209.57507045 0.00005647 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 2.405123289931078E-003 + E = -209.545436963170 + Variance = 0.220194783740268 +/- 4.883824035637056E-004 + PT norm = 6.498393304292524E-002 +/- 5.421657367369690E-005 + PT2 = -2.975862962925095E-002 +/- 5.671272678919565E-005 + rPT2 = -2.963349002186037E-002 +/- 5.647424106411800E-005 + E+PT2 = -209.575195592799 +/- 5.671272678919565E-005 + E+rPT2 = -209.575070453192 +/- 5.647424106411800E-005 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 16.101822 GB ] [ VIRT MEM : 35.474945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7633.809444 s ] [ CPU TIME: 904100.359849 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.310307880035 + Vee = 230.052347480000 + Vecp = 0.000000000000000E+000 + T = 209.436947570213 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 16.102055 GB ] [ VIRT MEM : 35.474945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7640.518125 s ] [ CPU TIME: 904958.694469 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 16.102077 GB ] [ VIRT MEM : 35.474945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7640.552002 s ] [ CPU TIME: 904962.993695 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 16.102077 GB ] [ VIRT MEM : 35.474945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7640.650509 s ] [ CPU TIME: 904975.496380 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 16.102081 GB ] [ VIRT MEM : 35.474945 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7641.003411 s ] [ CPU TIME: 905019.618749 s ] <<<<< .. + +* Number of unique alpha determinants 965244 +* Number of unique beta determinants 965460 +* Saved determinants 20971520 + +.. >>>>> [ RES MEM : 12.016335 GB ] [ VIRT MEM : 22.706898 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8144.038643 s ] [ CPU TIME: 908032.482209 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.44277941063046 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5454369632 0.002405 0.104E-02 + 1 -209.5521464534 0.002016 0.930E-04 + 2 -209.5522906362 0.002036 0.915E-05 + 3 -209.5523127091 0.002050 0.103E-05 + 4 -209.5523170329 0.002051 0.232E-06 + 5 -209.5523179832 0.002048 0.471E-07 + 6 -209.5523181757 0.002046 0.103E-07 + 7 -209.5523182166 0.002046 0.226E-08 + 8 -209.5523182255 0.002047 0.488E-09 + 9 -209.5523182274 0.002047 0.117E-09 + 10 -209.5523182278 0.002047 0.287E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 33.945473 GB ] [ VIRT MEM : 48.331604 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10798.618226 s ] [ CPU TIME: 922062.597933 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 11.914165 GB ] [ VIRT MEM : 22.547894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10800.918146 s ] [ CPU TIME: 922064.878113 s ] <<<<< .. + +* Energy of state 1 -209.5523182278419 +* S^2 of state 1 0.2046554674960774E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 11.907185 GB ] [ VIRT MEM : 22.547894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10949.376349 s ] [ CPU TIME: 923034.822800 s ] <<<<< .. + +* Number of generators 20971443 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 12.487396 GB ] [ VIRT MEM : 23.344646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10961.096851 s ] [ CPU TIME: 923284.887142 s ] <<<<< .. + +* Number of selectors 20971443 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -209.5523182278419 + +.. >>>>> [ RES MEM : 16.020863 GB ] [ VIRT MEM : 26.862255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10973.710303 s ] [ CPU TIME: 924205.614240 s ] <<<<< .. + +* Number of generators 20971443 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 16.020863 GB ] [ VIRT MEM : 26.862255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10974.165710 s ] [ CPU TIME: 924206.069353 s ] <<<<< .. + +* Number of selectors 20971443 +* pt2_n_tasks_max 638 +* Number of tasks 21399980 +* Number of fragmented tasks 9146 +* Number of threads for PT2 128 +* Memory (Gb) 38.97772759426385 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.574852 0.203E-02 0.170754 0.173E-01 0.003120 0.238E-03 1736.6932 + 4 -209.574339 0.147E-02 0.165482 0.130E-01 0.003075 0.167E-03 2032.8839 + 5 -209.575608 0.175E-02 0.175191 0.143E-01 0.003242 0.219E-03 2263.3764 + 6 -209.576255 0.157E-02 0.180987 0.130E-01 0.003315 0.192E-03 2513.9647 + 7 -209.576648 0.138E-02 0.184591 0.115E-01 0.003360 0.168E-03 2667.7119 + 8 -209.576380 0.122E-02 0.182232 0.102E-01 0.003328 0.148E-03 2883.5994 + 9 -209.576827 0.116E-02 0.187112 0.103E-01 0.003369 0.137E-03 3069.1781 + 10 -209.576632 0.106E-02 0.185827 0.927E-02 0.003341 0.125E-03 3111.1140 + 11 -209.577072 0.105E-02 0.189588 0.922E-02 0.003393 0.125E-03 3144.7499 + 12 -209.576877 0.981E-03 0.187595 0.866E-02 0.003374 0.115E-03 3268.4196 + 13 -209.576701 0.919E-03 0.186054 0.810E-02 0.003354 0.108E-03 3301.6910 + 14 -209.576557 0.861E-03 0.185156 0.754E-02 0.003334 0.102E-03 3399.6238 + 15 -209.576456 0.806E-03 0.184060 0.710E-02 0.003325 0.946E-04 3499.7543 + 16 -209.576494 0.753E-03 0.184411 0.664E-02 0.003329 0.882E-04 3505.2487 + 17 -209.576724 0.745E-03 0.185859 0.640E-02 0.003365 0.905E-04 3543.8768 + 18 -209.577086 0.792E-03 0.189150 0.689E-02 0.003405 0.945E-04 3601.7631 + 19 -209.577144 0.751E-03 0.189390 0.653E-02 0.003416 0.900E-04 3724.8089 + 20 -209.577277 0.725E-03 0.190678 0.632E-02 0.003430 0.865E-04 3838.9413 + 21 -209.577443 0.709E-03 0.192017 0.616E-02 0.003451 0.848E-04 3868.1771 + 22 -209.577604 0.695E-03 0.193515 0.606E-02 0.003468 0.827E-04 3901.4224 + 23 -209.577531 0.668E-03 0.192699 0.584E-02 0.003462 0.793E-04 3940.5546 + 24 -209.577434 0.647E-03 0.191807 0.566E-02 0.003451 0.767E-04 4018.1541 + 25 -209.577152 0.682E-03 0.189552 0.589E-02 0.003414 0.822E-04 4039.2206 + 26 -209.577079 0.658E-03 0.189020 0.567E-02 0.003405 0.794E-04 4070.6082 + 27 -209.576995 0.639E-03 0.188677 0.547E-02 0.003390 0.779E-04 4188.5575 + 28 -209.576939 0.618E-03 0.188238 0.529E-02 0.003383 0.754E-04 4294.0547 + 29 -209.576891 0.597E-03 0.187694 0.512E-02 0.003379 0.728E-04 4355.7942 + 30 -209.576918 0.577E-03 0.187968 0.495E-02 0.003381 0.702E-04 4461.3877 + 31 -209.576905 0.557E-03 0.187882 0.478E-02 0.003379 0.679E-04 4488.4022 + 32 -209.577012 0.551E-03 0.188595 0.468E-02 0.003395 0.678E-04 4554.2017 + 33 -209.577047 0.535E-03 0.188989 0.455E-02 0.003398 0.658E-04 4592.2520 + 34 -209.576895 0.542E-03 0.187978 0.453E-02 0.003376 0.679E-04 4676.3810 + 35 -209.576981 0.533E-03 0.188495 0.443E-02 0.003389 0.672E-04 4712.3328 + 36 -209.576887 0.528E-03 0.187743 0.438E-02 0.003377 0.668E-04 4750.7155 + 37 -209.576866 0.514E-03 0.187577 0.427E-02 0.003374 0.650E-04 4783.9606 + 38 -209.576775 0.509E-03 0.186780 0.423E-02 0.003364 0.642E-04 4814.4589 + 39 -209.576914 0.515E-03 0.187892 0.427E-02 0.003381 0.650E-04 4847.3153 + 40 -209.576980 0.506E-03 0.188263 0.418E-02 0.003392 0.642E-04 4892.7049 + 41 -209.576841 0.513E-03 0.187123 0.424E-02 0.003375 0.650E-04 4934.6129 + 42 -209.576804 0.502E-03 0.186798 0.415E-02 0.003371 0.636E-04 4977.3770 + 43 -209.576795 0.491E-03 0.186672 0.406E-02 0.003370 0.622E-04 5024.0737 + 44 -209.576815 0.480E-03 0.186799 0.396E-02 0.003373 0.608E-04 5027.5344 + 45 -209.576771 0.471E-03 0.186391 0.390E-02 0.003369 0.596E-04 5054.4737 + 46 -209.576888 0.476E-03 0.187460 0.396E-02 0.003382 0.599E-04 5070.3426 + 47 -209.576962 0.472E-03 0.188143 0.394E-02 0.003390 0.592E-04 5111.2664 + 48 -209.577011 0.464E-03 0.188425 0.386E-02 0.003398 0.585E-04 5134.6045 + 49 -209.576989 0.455E-03 0.188205 0.379E-02 0.003396 0.573E-04 5158.8651 + 50 -209.577062 0.452E-03 0.188947 0.379E-02 0.003403 0.566E-04 5196.8448 + 51 -209.577021 0.445E-03 0.188645 0.373E-02 0.003398 0.558E-04 5223.5156 + 52 -209.576967 0.440E-03 0.188209 0.369E-02 0.003391 0.552E-04 5250.5341 + 53 -209.576924 0.434E-03 0.187681 0.366E-02 0.003388 0.542E-04 5258.6983 + 54 -209.576871 0.429E-03 0.187194 0.363E-02 0.003382 0.535E-04 5291.2374 + 55 -209.576953 0.429E-03 0.187991 0.365E-02 0.003391 0.531E-04 5315.4041 + 56 -209.576953 0.421E-03 0.187976 0.358E-02 0.003391 0.522E-04 5328.2990 + 58 -209.577019 0.410E-03 0.188775 0.351E-02 0.003395 0.505E-04 5350.2918 + 59 -209.576973 0.405E-03 0.188452 0.346E-02 0.003388 0.501E-04 5367.4141 + 60 -209.576944 0.400E-03 0.188152 0.342E-02 0.003386 0.493E-04 5383.1644 + 61 -209.576981 0.395E-03 0.188492 0.338E-02 0.003389 0.486E-04 5407.7259 + 62 -209.577011 0.389E-03 0.188671 0.333E-02 0.003394 0.480E-04 5423.1269 + 63 -209.576943 0.389E-03 0.188058 0.333E-02 0.003386 0.479E-04 5457.7557 + 65 -209.576863 0.381E-03 0.187291 0.328E-02 0.003378 0.468E-04 5476.9802 + 67 -209.576962 0.377E-03 0.188018 0.322E-02 0.003391 0.465E-04 5499.4093 + 68 -209.576945 0.371E-03 0.187826 0.318E-02 0.003390 0.458E-04 5515.4883 + 69 -209.576963 0.366E-03 0.188059 0.314E-02 0.003391 0.452E-04 5553.0262 + 71 -209.577016 0.360E-03 0.188429 0.308E-02 0.003399 0.445E-04 5607.7266 + 74 -209.576932 0.349E-03 0.187782 0.298E-02 0.003388 0.433E-04 5644.6754 + 75 -209.576934 0.345E-03 0.187817 0.294E-02 0.003388 0.427E-04 5661.2884 + 76 -209.576883 0.344E-03 0.187458 0.292E-02 0.003380 0.428E-04 5668.6085 + 77 -209.576974 0.352E-03 0.188303 0.301E-02 0.003391 0.434E-04 5707.3237 + 78 -209.576944 0.348E-03 0.187995 0.298E-02 0.003388 0.429E-04 5736.4503 + 80 -209.576958 0.342E-03 0.188276 0.293E-02 0.003387 0.420E-04 5765.4786 + 81 -209.576977 0.338E-03 0.188408 0.290E-02 0.003390 0.416E-04 5789.2190 + 82 -209.576982 0.334E-03 0.188437 0.286E-02 0.003390 0.411E-04 5803.3800 + 83 -209.576958 0.330E-03 0.188215 0.284E-02 0.003388 0.407E-04 5818.7111 + 84 -209.576944 0.327E-03 0.188133 0.280E-02 0.003385 0.402E-04 5828.0538 + 85 -209.576988 0.326E-03 0.188518 0.280E-02 0.003391 0.401E-04 5861.2750 + 86 -209.576995 0.322E-03 0.188499 0.277E-02 0.003393 0.397E-04 5899.8994 + 87 -209.577062 0.325E-03 0.189075 0.279E-02 0.003401 0.401E-04 5925.3335 + 89 -209.577109 0.319E-03 0.189403 0.274E-02 0.003408 0.394E-04 5958.2787 + 91 -209.577100 0.312E-03 0.189322 0.268E-02 0.003406 0.386E-04 5997.5469 + 92 -209.577111 0.309E-03 0.189491 0.265E-02 0.003407 0.381E-04 6023.0006 + 93 -209.577158 0.309E-03 0.189922 0.266E-02 0.003412 0.381E-04 6045.9020 + 94 -209.577204 0.310E-03 0.190355 0.267E-02 0.003417 0.380E-04 6054.2054 + 96 -209.577157 0.306E-03 0.189898 0.264E-02 0.003412 0.376E-04 6094.3473 + 97 -209.577164 0.303E-03 0.189893 0.261E-02 0.003414 0.373E-04 6122.8079 + 99 -209.577208 0.305E-03 0.190387 0.264E-02 0.003418 0.372E-04 6141.3675 + 100 -209.577224 0.302E-03 0.190483 0.262E-02 0.003420 0.369E-04 6150.2867 + 102 -209.577128 0.304E-03 0.189713 0.263E-02 0.003407 0.373E-04 6180.8362 + 103 -209.577144 0.302E-03 0.189904 0.261E-02 0.003409 0.369E-04 6194.0531 + 104 -209.577184 0.301E-03 0.190378 0.263E-02 0.003412 0.367E-04 6240.1616 + 105 -209.577194 0.298E-03 0.190442 0.260E-02 0.003413 0.364E-04 6276.6286 + 107 -209.577145 0.295E-03 0.190012 0.257E-02 0.003407 0.360E-04 6291.8923 + 109 -209.577183 0.294E-03 0.190312 0.255E-02 0.003412 0.359E-04 6314.1668 + 110 -209.577204 0.292E-03 0.190529 0.254E-02 0.003414 0.357E-04 6321.4947 + 111 -209.577207 0.289E-03 0.190477 0.252E-02 0.003416 0.354E-04 6344.6866 + 112 -209.577178 0.289E-03 0.190228 0.251E-02 0.003412 0.353E-04 6360.4069 + 113 -209.577179 0.286E-03 0.190218 0.249E-02 0.003412 0.350E-04 6388.6795 + 114 -209.577157 0.285E-03 0.189990 0.248E-02 0.003411 0.348E-04 6431.0413 + 115 -209.577088 0.291E-03 0.189410 0.252E-02 0.003402 0.355E-04 6437.0251 + 117 -209.577136 0.288E-03 0.189880 0.251E-02 0.003407 0.351E-04 6441.6648 + 118 -209.577154 0.286E-03 0.190018 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13148.1668 + 1451 -209.577113 0.744E-04 0.189137 0.652E-03 0.003413 0.908E-05 13155.3601 + 1481 -209.577127 0.735E-04 0.189253 0.645E-03 0.003415 0.896E-05 13192.0942 + 1499 -209.577141 0.733E-04 0.189364 0.642E-03 0.003417 0.893E-05 13209.4179 + 1534 -209.577139 0.723E-04 0.189348 0.633E-03 0.003417 0.881E-05 13224.3357 + 1553 -209.577140 0.719E-04 0.189325 0.630E-03 0.003417 0.877E-05 13250.2803 + 1601 -209.577139 0.704E-04 0.189286 0.617E-03 0.003417 0.858E-05 13271.9823 + 1604 -209.577139 0.704E-04 0.189279 0.617E-03 0.003417 0.858E-05 13278.3456 + 1606 -209.577141 0.703E-04 0.189310 0.616E-03 0.003418 0.857E-05 13288.4247 + 1632 -209.577146 0.697E-04 0.189339 0.611E-03 0.003418 0.850E-05 13296.1258 + 1651 -209.577136 0.694E-04 0.189226 0.608E-03 0.003418 0.846E-05 13311.1558 + 1652 -209.577133 0.694E-04 0.189208 0.608E-03 0.003417 0.846E-05 13331.8421 + 1682 -209.577134 0.684E-04 0.189224 0.600E-03 0.003417 0.834E-05 13346.5863 + 1688 -209.577127 0.683E-04 0.189164 0.599E-03 0.003416 0.832E-05 13349.3268 + 1715 -209.577114 0.676E-04 0.189036 0.593E-03 0.003415 0.824E-05 13359.8328 + 1724 -209.577103 0.674E-04 0.188941 0.591E-03 0.003414 0.822E-05 13378.8286 + 1736 -209.577105 0.673E-04 0.188966 0.590E-03 0.003414 0.820E-05 13386.8771 + 1747 -209.577096 0.669E-04 0.188894 0.587E-03 0.003413 0.816E-05 13395.6869 + 1766 -209.577099 0.666E-04 0.188906 0.584E-03 0.003413 0.811E-05 13398.1937 + 1772 -209.577100 0.664E-04 0.188925 0.583E-03 0.003413 0.809E-05 13415.1874 + 1794 -209.577102 0.658E-04 0.188933 0.579E-03 0.003413 0.799E-05 13424.7415 + 1814 -209.577110 0.653E-04 0.188987 0.574E-03 0.003415 0.793E-05 13435.5258 + 1818 -209.577110 0.652E-04 0.188981 0.573E-03 0.003415 0.792E-05 13438.1677 + 1833 -209.577105 0.649E-04 0.188950 0.572E-03 0.003414 0.788E-05 13459.1591 + 1856 -209.577109 0.644E-04 0.188971 0.567E-03 0.003414 0.782E-05 13467.3966 + 1867 -209.577118 0.642E-04 0.189049 0.565E-03 0.003416 0.779E-05 13488.9291 + 1881 -209.577119 0.639E-04 0.189067 0.562E-03 0.003416 0.776E-05 13492.5411 + 1904 -209.577128 0.635E-04 0.189142 0.559E-03 0.003417 0.770E-05 13511.1902 + 1917 -209.577130 0.632E-04 0.189165 0.557E-03 0.003417 0.767E-05 13512.3155 + 1932 -209.577127 0.631E-04 0.189145 0.556E-03 0.003416 0.766E-05 13530.6443 + 1964 -209.577142 0.626E-04 0.189268 0.551E-03 0.003418 0.759E-05 13547.5717 + 1966 -209.577142 0.626E-04 0.189272 0.551E-03 0.003418 0.759E-05 13564.0740 + 2003 -209.577143 0.622E-04 0.189311 0.548E-03 0.003418 0.755E-05 13575.0911 + 2008 -209.577140 0.616E-04 0.189310 0.543E-03 0.003417 0.745E-05 13581.5669 + 2040 -209.577151 0.612E-04 0.189396 0.541E-03 0.003419 0.741E-05 13599.2256 + 2042 -209.577154 0.612E-04 0.189426 0.540E-03 0.003419 0.741E-05 13604.9721 + 2056 -209.577152 0.609E-04 0.189412 0.538E-03 0.003419 0.737E-05 13612.6181 + 2061 -209.577149 0.608E-04 0.189387 0.537E-03 0.003418 0.736E-05 13617.7482 + 2066 -209.577145 0.608E-04 0.189343 0.537E-03 0.003418 0.736E-05 13628.7167 + 2089 -209.577151 0.604E-04 0.189396 0.533E-03 0.003419 0.731E-05 13643.6931 + 2102 -209.577145 0.602E-04 0.189345 0.531E-03 0.003418 0.728E-05 13653.5330 + 2127 -209.577148 0.599E-04 0.189363 0.528E-03 0.003418 0.725E-05 13674.8372 + 2136 -209.577149 0.597E-04 0.189366 0.527E-03 0.003418 0.723E-05 13694.6663 + 2161 -209.577141 0.594E-04 0.189304 0.524E-03 0.003417 0.720E-05 13697.5298 + 2169 -209.577135 0.593E-04 0.189254 0.523E-03 0.003417 0.718E-05 13701.4404 + 2186 -209.577130 0.590E-04 0.189219 0.520E-03 0.003416 0.715E-05 13709.8903 + 2203 -209.577127 0.587E-04 0.189181 0.518E-03 0.003416 0.712E-05 13721.2631 + 2227 -209.577127 0.583E-04 0.189166 0.514E-03 0.003416 0.706E-05 13745.0868 + 2239 -209.577123 0.581E-04 0.189137 0.512E-03 0.003415 0.704E-05 13746.6090 + 2265 -209.577134 0.578E-04 0.189241 0.509E-03 0.003417 0.701E-05 13765.9635 + 2297 -209.577139 0.571E-04 0.189273 0.504E-03 0.003418 0.691E-05 13783.7237 + 2301 -209.577136 0.570E-04 0.189247 0.503E-03 0.003417 0.690E-05 13787.6516 + 2307 -209.577134 0.569E-04 0.189225 0.502E-03 0.003417 0.688E-05 13803.8032 + 2318 -209.577138 0.567E-04 0.189257 0.500E-03 0.003417 0.686E-05 13811.9528 + 2362 -209.577126 0.561E-04 0.189150 0.495E-03 0.003416 0.679E-05 13832.3656 + 2370 -209.577131 0.560E-04 0.189204 0.495E-03 0.003417 0.678E-05 13835.0312 + 2373 -209.577130 0.560E-04 0.189205 0.495E-03 0.003416 0.678E-05 13839.9304 + 2395 -209.577129 0.558E-04 0.189181 0.492E-03 0.003416 0.674E-05 13865.3322 + 2424 -209.577128 0.553E-04 0.189185 0.488E-03 0.003416 0.669E-05 13873.4397 + 2454 -209.577124 0.549E-04 0.189139 0.484E-03 0.003416 0.664E-05 13896.1318 + 2464 -209.577129 0.548E-04 0.189181 0.483E-03 0.003416 0.663E-05 13903.3279 + 2496 -209.577125 0.544E-04 0.189163 0.480E-03 0.003416 0.659E-05 13929.3406 + 2500 -209.577128 0.544E-04 0.189182 0.479E-03 0.003416 0.659E-05 13931.9373 + 2529 -209.577124 0.541E-04 0.189165 0.477E-03 0.003415 0.655E-05 13938.5386 + 2534 -209.577125 0.540E-04 0.189172 0.477E-03 0.003416 0.654E-05 13945.8656 + 2544 -209.577121 0.539E-04 0.189129 0.475E-03 0.003415 0.652E-05 13954.9604 + 2557 -209.577118 0.538E-04 0.189110 0.474E-03 0.003415 0.651E-05 13975.9392 + 2591 -209.577112 0.534E-04 0.189042 0.471E-03 0.003414 0.646E-05 13988.3150 + 2598 -209.577110 0.533E-04 0.189019 0.470E-03 0.003414 0.645E-05 13989.8672 + 2602 -209.577110 0.532E-04 0.189021 0.470E-03 0.003414 0.645E-05 13998.7466 + 2641 -209.577121 0.516E-04 0.189124 0.457E-03 0.003415 0.622E-05 14021.0074 + 2643 -209.577120 0.515E-04 0.189115 0.457E-03 0.003415 0.622E-05 14024.8424 + 2665 -209.577111 0.513E-04 0.189045 0.454E-03 0.003414 0.618E-05 14035.2899 + 2680 -209.577109 0.511E-04 0.189021 0.453E-03 0.003414 0.617E-05 14049.7485 + 2695 -209.577111 0.510E-04 0.189051 0.452E-03 0.003414 0.615E-05 14055.7175 + 2713 -209.577108 0.508E-04 0.189018 0.450E-03 0.003414 0.613E-05 14074.5178 + 2730 -209.577112 0.506E-04 0.189067 0.449E-03 0.003414 0.611E-05 14083.1139 + 2745 -209.577109 0.505E-04 0.189042 0.447E-03 0.003414 0.609E-05 14090.1358 + 2779 -209.577107 0.501E-04 0.189021 0.444E-03 0.003413 0.605E-05 14122.9617 + 2799 -209.577107 0.499E-04 0.189010 0.442E-03 0.003414 0.602E-05 14125.3139 + 2823 -209.577106 0.496E-04 0.189008 0.440E-03 0.003413 0.599E-05 14139.0251 + 2833 -209.577108 0.497E-04 0.189040 0.441E-03 0.003413 0.599E-05 14148.1035 + 2861 -209.577107 0.495E-04 0.189039 0.439E-03 0.003413 0.596E-05 14159.4630 + 2862 -209.577107 0.494E-04 0.189038 0.438E-03 0.003413 0.596E-05 14198.7217 + 2920 -209.577108 0.488E-04 0.189046 0.433E-03 0.003413 0.588E-05 14202.0478 + 2934 -209.577110 0.487E-04 0.189057 0.432E-03 0.003414 0.588E-05 14203.0742 + 2970 -209.577099 0.484E-04 0.188972 0.429E-03 0.003412 0.584E-05 14205.0152 + 2971 -209.577098 0.484E-04 0.188967 0.429E-03 0.003412 0.584E-05 14206.3116 + 2973 -209.577098 0.484E-04 0.188964 0.428E-03 0.003412 0.584E-05 14207.6610 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.411325438461903E-003 + ------- + +.. >>>>> [ RES MEM : 14.399391 GB ] [ VIRT MEM : 25.669025 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25261.374984 s ] [ CPU TIME: 2731252.081244 s ] <<<<< .. + +* Number of generators 20971443 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.243130 GB ] [ VIRT MEM : 25.511791 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25261.871319 s ] [ CPU TIME: 2731252.576766 s ] <<<<< .. + +* Number of selectors 20971443 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9670094215903507 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.55231823 +# PT2 -0.02477416 0.00004823 +# rPT2 -0.02468993 0.00004807 +# +# E+PT2 -209.57709239 0.00004823 +# E+rPT2 -209.57700816 0.00004807 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 2.046554674960774E-003 + E = -209.552318227842 + Variance = 0.188920625163705 +/- 4.270844097410962E-004 + PT norm = 5.840655304383150E-002 +/- 4.986140480529370E-005 + PT2 = -2.477415879297541E-002 +/- 4.823034972147702E-005 + rPT2 = -2.468993339511074E-002 +/- 4.806637965781554E-005 + E+PT2 = -209.577092386635 +/- 4.823034972147702E-005 + E+rPT2 = -209.577008161237 +/- 4.806637965781554E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.305887480338 + Vee = 230.029574161643 + Vecp = 0.000000000000000E+000 + T = 209.448419224201 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0296 -209.58668579 + =========== =================== + +* Number of unique alpha determinants 1659213 +* Number of unique beta determinants 1658666 +* Saved determinants 41943040 + +.. >>>>> [ RES MEM : 21.695431 GB ] [ VIRT MEM : 32.327904 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26544.363068 s ] [ CPU TIME: 2740766.822958 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 67.45924314111471 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5523182278 0.002047 0.870E-03 + 1 -209.5581040287 0.001674 0.671E-04 + 2 -209.5582270388 0.001690 0.708E-05 + 3 -209.5582452489 0.001704 0.990E-06 + 4 -209.5582501103 0.001703 0.307E-06 + 5 -209.5582514412 0.001701 0.726E-07 + 6 -209.5582517326 0.001701 0.164E-07 + 7 -209.5582518000 0.001702 0.384E-08 + 8 -209.5582518151 0.001702 0.905E-09 + 9 -209.5582518185 0.001702 0.228E-09 + 10 -209.5582518194 0.001702 0.569E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 65.459923 GB ] [ VIRT MEM : 83.610828 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36429.237557 s ] [ CPU TIME: 2768030.152410 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.397453 GB ] [ VIRT MEM : 32.045868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36433.488996 s ] [ CPU TIME: 2768034.382496 s ] <<<<< .. + +* Energy of state 1 -209.5582518193927 +* S^2 of state 1 0.1701876592918813E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 21.390419 GB ] [ VIRT MEM : 32.045868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36717.419643 s ] [ CPU TIME: 2770007.602130 s ] <<<<< .. + +* Number of generators 41942865 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.419815 GB ] [ VIRT MEM : 33.004700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36742.772470 s ] [ CPU TIME: 2770372.962751 s ] <<<<< .. + +* Number of selectors 41942865 +* pt2_n_tasks_max 638 +* PT2 Energy denominator -209.5582518193927 + +.. >>>>> [ RES MEM : 28.737061 GB ] [ VIRT MEM : 39.269833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36774.454705 s ] [ CPU TIME: 2772867.411295 s ] <<<<< .. + +* Number of generators 41942865 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.724739 GB ] [ VIRT MEM : 39.245903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36775.381883 s ] [ CPU TIME: 2772868.338138 s ] <<<<< .. + +* Number of selectors 41942865 +* pt2_n_tasks_max 638 +* Number of tasks 42378474 +* Number of fragmented tasks 9645 +* Number of threads for PT2 128 +* Memory (Gb) 41.26444295998662 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -209.579208 0.131E-02 0.165269 0.918E-02 0.002794 0.202E-03 3395.0938 + 4 -209.581952 0.313E-02 0.194249 0.323E-01 0.003061 0.323E-03 3987.0572 + 5 -209.580601 0.277E-02 0.180743 0.284E-01 0.002922 0.286E-03 4491.2740 + 6 -209.579460 0.254E-02 0.170564 0.253E-01 0.002786 0.271E-03 4965.3161 + 7 -209.579014 0.218E-02 0.165355 0.218E-01 0.002749 0.231E-03 5281.3270 + 8 -209.579011 0.187E-02 0.164904 0.188E-01 0.002756 0.199E-03 5729.0417 + 9 -209.578807 0.166E-02 0.163103 0.166E-01 0.002729 0.177E-03 6111.6536 + 10 -209.578949 0.148E-02 0.163455 0.148E-01 0.002759 0.161E-03 6178.9732 + 11 -209.579528 0.146E-02 0.168681 0.144E-01 0.002823 0.159E-03 6266.5372 + 12 -209.579755 0.135E-02 0.170560 0.132E-01 0.002850 0.147E-03 6501.9295 + 13 -209.579828 0.124E-02 0.170994 0.122E-01 0.002862 0.136E-03 6562.3809 + 14 -209.579511 0.119E-02 0.167801 0.117E-01 0.002830 0.130E-03 6762.3210 + 15 -209.579511 0.111E-02 0.167611 0.109E-01 0.002831 0.120E-03 6906.8180 + 16 -209.579687 0.105E-02 0.169926 0.104E-01 0.002842 0.113E-03 6919.4337 + 17 -209.579647 0.988E-03 0.169640 0.978E-02 0.002838 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-209.578802 0.419E-04 0.161823 0.379E-03 0.002742 0.496E-05 29543.7909 + 3905 -209.578801 0.419E-04 0.161812 0.379E-03 0.002742 0.496E-05 29546.6383 + 3915 -209.578800 0.420E-04 0.161816 0.380E-03 0.002742 0.497E-05 29573.0284 + 3981 -209.578788 0.407E-04 0.161720 0.369E-03 0.002740 0.479E-05 29581.9852 + 3982 -209.578790 0.407E-04 0.161730 0.369E-03 0.002741 0.480E-05 29667.4259 + 4064 -209.578795 0.402E-04 0.161784 0.365E-03 0.002741 0.473E-05 29671.4763 + 4070 -209.578798 0.402E-04 0.161817 0.365E-03 0.002741 0.473E-05 29672.9926 + 4071 -209.578799 0.402E-04 0.161820 0.365E-03 0.002741 0.473E-05 29675.1826 + 4075 -209.578796 0.401E-04 0.161795 0.365E-03 0.002741 0.473E-05 29676.5331 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.741461025871004E-003 + ------- + +.. >>>>> [ RES MEM : 33.911160 GB ] [ VIRT MEM : 53.980705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66620.603404 s ] [ CPU TIME: 6541997.684037 s ] <<<<< .. + +* Number of generators 41942865 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 33.911171 GB ] [ VIRT MEM : 53.980705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66621.603178 s ] [ CPU TIME: 6541998.682905 s ] <<<<< .. + +* Number of selectors 41942865 +* pt2_n_tasks_max 638 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9726844192414207 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -209.55825182 +# PT2 -0.02054634 0.00004010 +# rPT2 -0.02049016 0.00003999 +# +# E+PT2 -209.57879815 0.00004010 +# E+rPT2 -209.57874198 0.00003999 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 1.701876592918813E-003 + E = -209.558251819393 + Variance = 0.161810999100126 +/- 3.640904974957175E-004 + PT norm = 5.235896318559988E-002 +/- 4.513038570789678E-005 + PT2 = -2.054633552203725E-002 +/- 4.009650751500122E-005 + rPT2 = -2.049016254002003E-002 +/- 3.998688502815056E-005 + E+PT2 = -209.578798154915 +/- 4.009650751500122E-005 + E+rPT2 = -209.578741981933 +/- 3.998688502815056E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 161.275575866652 + Ven = -810.298935538709 + Vee = 230.007422238523 + Vecp = 0.000000000000000E+000 + T = 209.457685614141 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0247 -209.58720108 + -0.0296 -209.58694707 + =========== =================== + +* Number of unique alpha determinants 2863775 +* Number of unique beta determinants 2864121 +* Saved determinants 83886080 + +.. >>>>> [ RES MEM : 40.303032 GB ] [ VIRT MEM : 50.942326 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 71288.637886 s ] [ CPU TIME: 6575210.985959 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 132.5337257459760 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -209.5582518193 0.001702 0.711E-03 + 1 -209.5631202998 0.001365 0.411E-04 diff --git a/output/tetrazine.nofci3.out b/output/tetrazine.nofci3.out new file mode 100644 index 0000000..e2128ce --- /dev/null +++ b/output/tetrazine.nofci3.out @@ -0,0 +1,1591 @@ +Master : irene4089 +Slaves : irene5352,irene5353,irene5870,irene5865,irene4210,irene5357,irene4898,irene5868,irene5867,irene5871,irene4208,irene6262,irene5866,irene5872,irene4885,irene5378,irene6263,irene4899,irene4193 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 tetrazine + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 29/07/2021 16:11:54 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : tetrazine + + +Task server running : tcp://10.131.0.90:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015133 GB ] [ VIRT MEM : 0.202316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000285 s ] [ CPU TIME: 0.045046 s ] <<<<< .. + +* mo_num 94 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018490 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.035005 s ] [ CPU TIME: 0.290146 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018776 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.040335 s ] [ CPU TIME: 0.966615 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018776 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043375 s ] [ CPU TIME: 1.353550 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018776 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046290 s ] [ CPU TIME: 1.724406 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019016 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051000 s ] [ CPU TIME: 2.317393 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019016 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051861 s ] [ CPU TIME: 2.426999 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.056436 s ] [ CPU TIME: 2.991721 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019085 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.057261 s ] [ CPU TIME: 3.096612 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019135 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.061745 s ] [ CPU TIME: 3.631525 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019180 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067182 s ] [ CPU TIME: 4.257501 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019180 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068763 s ] [ CPU TIME: 4.461220 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019356 GB ] [ VIRT MEM : 8.645538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072700 s ] [ CPU TIME: 4.954830 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021828 GB ] [ VIRT MEM : 8.801941 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.138588 s ] [ CPU TIME: 9.386448 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022068 GB ] [ VIRT MEM : 8.801941 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.141256 s ] [ CPU TIME: 9.728153 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022114 GB ] [ VIRT MEM : 8.801941 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.144971 s ] [ CPU TIME: 10.199636 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022118 GB ] [ VIRT MEM : 8.801941 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.147943 s ] [ CPU TIME: 10.577712 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022125 GB ] [ VIRT MEM : 8.801941 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.151844 s ] [ CPU TIME: 11.073970 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 289.857122000000 s + wall time : 2.51979207992554 s ( x 115.032158529749 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.125771 GB ] [ VIRT MEM : 8.944851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.567991 s ] [ CPU TIME: 291.841451 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.744419 GB ] [ VIRT MEM : 11.376583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.627685 s ] [ CPU TIME: 297.880833 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.747189 GB ] [ VIRT MEM : 11.376583 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.628591 s ] [ CPU TIME: 297.999996 s ] <<<<< .. + + 1.000000 % in 2.45799994468689 s 97.4303016662598 MB + Molecular integrals provided: + Size of MO map 97.4775466918945 MB + Number of MO integrals: 5178094 + cpu time : 288.550018000000 s + wall time : 2.94514894485474 s ( x 97.9746774790815 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.551723 GB ] [ VIRT MEM : 9.400669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.514545 s ] [ CPU TIME: 580.571975 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.551723 GB ] [ VIRT MEM : 9.400669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.516301 s ] [ CPU TIME: 580.795419 s ] <<<<< .. + + * mo_label Natural +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.551853 GB ] [ VIRT MEM : 9.400669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.521746 s ] [ CPU TIME: 581.487161 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.551853 GB ] [ VIRT MEM : 9.400669 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.522563 s ] [ CPU TIME: 581.591294 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 3.059494 GB ] [ VIRT MEM : 11.901653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 164.876257 s ] [ CPU TIME: 2321.697696 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.684998 GB ] [ VIRT MEM : 12.527637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.972454 s ] [ CPU TIME: 2749.518583 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.684998 GB ] [ VIRT MEM : 12.527637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.973127 s ] [ CPU TIME: 2749.518870 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.684998 GB ] [ VIRT MEM : 12.527637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 207.973768 s ] [ CPU TIME: 2749.519115 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1445035 +* Number of unique beta determinants 1445854 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 10.710850 GB ] [ VIRT MEM : 23.261768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.257300 s ] [ CPU TIME: 4749.873606 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 10.710850 GB ] [ VIRT MEM : 23.261768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.258309 s ] [ CPU TIME: 4750.006421 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 10.710850 GB ] [ VIRT MEM : 23.261768 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.261054 s ] [ CPU TIME: 4750.355145 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 10.721889 GB ] [ VIRT MEM : 23.317253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.373988 s ] [ CPU TIME: 4764.630526 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 10.721889 GB ] [ VIRT MEM : 23.317253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.374937 s ] [ CPU TIME: 4764.753004 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 10.724709 GB ] [ VIRT MEM : 23.317253 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.411111 s ] [ CPU TIME: 4769.383241 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 10.441357 GB ] [ VIRT MEM : 20.556763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 973.044481 s ] [ CPU TIME: 5975.004565 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.441360 GB ] [ VIRT MEM : 20.556763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 973.044650 s ] [ CPU TIME: 5975.004700 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 10.441360 GB ] [ VIRT MEM : 20.556763 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 973.045442 s ] [ CPU TIME: 5975.004993 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 12.785378 GB ] [ VIRT MEM : 22.902973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 974.931246 s ] [ CPU TIME: 6001.276554 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 12.786022 GB ] [ VIRT MEM : 22.902973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 974.978262 s ] [ CPU TIME: 6004.042216 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 982.949945 s ] [ CPU TIME: 6119.202787 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 982.951139 s ] [ CPU TIME: 6119.203148 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 982.951929 s ] [ CPU TIME: 6119.203424 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 982.952648 s ] [ CPU TIME: 6119.203692 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 982.953343 s ] [ CPU TIME: 6119.203964 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 982.954911 s ] [ CPU TIME: 6119.204257 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 982.967163 s ] [ CPU TIME: 6119.204568 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 14.034737 GB ] [ VIRT MEM : 24.163013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 982.967772 s ] [ CPU TIME: 6119.204838 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 14.081318 GB ] [ VIRT MEM : 24.198204 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 982.982451 s ] [ CPU TIME: 6120.928889 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 14.081318 GB ] [ VIRT MEM : 24.198204 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 982.983396 s ] [ CPU TIME: 6121.052804 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 14.081318 GB ] [ VIRT MEM : 24.198204 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 982.984329 s ] [ CPU TIME: 6121.171581 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.331230 GB ] [ VIRT MEM : 25.448696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 983.323146 s ] [ CPU TIME: 6145.029453 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 15.632580 GB ] [ VIRT MEM : 25.761688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 983.685962 s ] [ CPU TIME: 6191.446553 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 15.632580 GB ] [ VIRT MEM : 25.761688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 983.686755 s ] [ CPU TIME: 6191.551529 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 15.632580 GB ] [ VIRT MEM : 25.761688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 983.687883 s ] [ CPU TIME: 6191.695315 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.632580 GB ] [ VIRT MEM : 25.761688 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 983.688171 s ] [ CPU TIME: 6191.731077 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 66.33933582529426 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4836014146 0.006535 0.924E-10 + 1 -295.4836014149 0.006535 0.364E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 42.543900 GB ] [ VIRT MEM : 77.099644 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1716.969697 s ] [ CPU TIME: 7842.572544 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.356342 GB ] [ VIRT MEM : 25.534683 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1718.248150 s ] [ CPU TIME: 7843.851012 s ] <<<<< .. + +* Energy of state 1 -295.4836014148542 +* S^2 of state 1 0.6535362146820245E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 13.786327 GB ] [ VIRT MEM : 23.971199 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1980.768170 s ] [ CPU TIME: 9698.582932 s ] <<<<< .. + +* Number of generators 41942991 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 15.496857 GB ] [ VIRT MEM : 25.669449 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1982.138688 s ] [ CPU TIME: 9721.215215 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 15.813873 GB ] [ VIRT MEM : 25.982441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1982.552740 s ] [ CPU TIME: 9774.191602 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 15.813873 GB ] [ VIRT MEM : 25.982441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1982.553571 s ] [ CPU TIME: 9774.300461 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.816711 GB ] [ VIRT MEM : 25.969505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2004.999072 s ] [ CPU TIME: 10034.708604 s ] <<<<< .. + +* Number of selectors 41942991 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 21.450203 GB ] [ VIRT MEM : 31.595997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2007.534893 s ] [ CPU TIME: 10061.898365 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.4836014148542 + +.. >>>>> [ RES MEM : 25.368614 GB ] [ VIRT MEM : 35.506981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2029.343710 s ] [ CPU TIME: 12075.191464 s ] <<<<< .. + +* Number of generators 41942991 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 25.368614 GB ] [ VIRT MEM : 35.506981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2030.216903 s ] [ CPU TIME: 12076.064586 s ] <<<<< .. + +* Number of selectors 41942991 +* pt2_n_tasks_max 870 +* Number of tasks 42874283 +* Number of fragmented tasks 17762 +* Number of threads for PT2 128 +* Memory (Gb) 49.46395222309977 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 88 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 51.752998 GB ] [ VIRT MEM : 72.130672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2138.710679 s ] [ CPU TIME: 13944.195738 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 62.239357 GB ] [ VIRT MEM : 90.291149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2145.455164 s ] [ CPU TIME: 14704.952217 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 62.245903 GB ] [ VIRT MEM : 90.291149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2145.456227 s ] [ CPU TIME: 14705.093964 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 62.254967 GB ] [ VIRT MEM : 90.291149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2145.457299 s ] [ CPU TIME: 14705.231986 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 62.265038 GB ] [ VIRT MEM : 90.291149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2145.458834 s ] [ CPU TIME: 14705.428664 s ] <<<<< .. + + 3 -295.550941 0.533E-02 0.488127 0.327E-01 0.009661 0.872E-03 1802.8686 + 4 -295.552742 0.408E-02 0.493878 0.228E-01 0.010080 0.744E-03 2198.3451 + 5 -295.553526 0.320E-02 0.501270 0.190E-01 0.010158 0.568E-03 2544.7761 + 6 -295.554912 0.296E-02 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24170.1472 + 1795 -295.555787 0.151E-03 0.528154 0.104E-02 0.010248 0.230E-04 24191.2768 + 1807 -295.555794 0.150E-03 0.528171 0.104E-02 0.010249 0.229E-04 24214.0410 + 1825 -295.555804 0.150E-03 0.528244 0.103E-02 0.010251 0.229E-04 24256.3420 + 1827 -295.555804 0.150E-03 0.528248 0.103E-02 0.010251 0.229E-04 24260.4804 + 1829 -295.555801 0.150E-03 0.528227 0.103E-02 0.010250 0.229E-04 24267.9452 + 1831 -295.555796 0.150E-03 0.528187 0.103E-02 0.010249 0.228E-04 24271.9001 + 1833 -295.555788 0.150E-03 0.528129 0.103E-02 0.010248 0.228E-04 24273.4421 + 1834 -295.555787 0.150E-03 0.528132 0.103E-02 0.010248 0.228E-04 24276.9814 + 1841 -295.555792 0.149E-03 0.528156 0.103E-02 0.010249 0.227E-04 24289.4502 + 1842 -295.555795 0.149E-03 0.528177 0.103E-02 0.010249 0.227E-04 24303.5193 + 1849 -295.555790 0.149E-03 0.528130 0.102E-02 0.010249 0.226E-04 24311.8939 + 1850 -295.555784 0.149E-03 0.528093 0.102E-02 0.010248 0.227E-04 24318.3831 + 1853 -295.555781 0.149E-03 0.528069 0.102E-02 0.010247 0.226E-04 24327.5444 + 1855 -295.555785 0.148E-03 0.528095 0.102E-02 0.010248 0.226E-04 24332.6899 + 1857 -295.555777 0.148E-03 0.528046 0.102E-02 0.010247 0.226E-04 24337.7130 + 1866 -295.555783 0.148E-03 0.528073 0.102E-02 0.010248 0.226E-04 24358.6797 + 1875 -295.555780 0.148E-03 0.528060 0.102E-02 0.010247 0.225E-04 24385.2933 + 1893 -295.555800 0.147E-03 0.528208 0.101E-02 0.010250 0.224E-04 24417.4724 + 1896 -295.555796 0.147E-03 0.528189 0.101E-02 0.010249 0.224E-04 24427.9010 + 1898 -295.555795 0.147E-03 0.528192 0.101E-02 0.010249 0.224E-04 24432.5119 + 1900 -295.555792 0.147E-03 0.528167 0.101E-02 0.010249 0.224E-04 24449.1657 + 1906 -295.555788 0.146E-03 0.528138 0.101E-02 0.010248 0.223E-04 24452.1839 + 1908 -295.555789 0.146E-03 0.528143 0.101E-02 0.010248 0.223E-04 24456.9193 + 1909 -295.555791 0.146E-03 0.528153 0.101E-02 0.010248 0.223E-04 24475.4112 + 1918 -295.555785 0.146E-03 0.528105 0.100E-02 0.010248 0.222E-04 24489.6589 + 1922 -295.555778 0.146E-03 0.528059 0.100E-02 0.010247 0.222E-04 24490.8757 + 1924 -295.555780 0.145E-03 0.528068 0.100E-02 0.010247 0.222E-04 24495.3209 + 1925 -295.555778 0.145E-03 0.528062 0.100E-02 0.010247 0.222E-04 24499.0895 + 1934 -295.555772 0.145E-03 0.528028 0.999E-03 0.010246 0.221E-04 24533.4807 + 1946 -295.555760 0.145E-03 0.527957 0.100E-02 0.010244 0.221E-04 24558.6375 + 1963 -295.555755 0.145E-03 0.527908 0.996E-03 0.010243 0.220E-04 24583.6978 + 1966 -295.555755 0.144E-03 0.527905 0.995E-03 0.010243 0.220E-04 24589.6373 + 1968 -295.555753 0.144E-03 0.527894 0.994E-03 0.010243 0.220E-04 24592.4547 + 1971 -295.555749 0.144E-03 0.527868 0.993E-03 0.010242 0.220E-04 24598.0469 + 1972 -295.555747 0.144E-03 0.527859 0.992E-03 0.010242 0.220E-04 24681.1555 + 2007 -295.555727 0.143E-03 0.527741 0.982E-03 0.010239 0.217E-04 24682.5749 + 2047 -295.555696 0.142E-03 0.527543 0.975E-03 0.010234 0.216E-04 24686.3566 + 2049 -295.555697 0.141E-03 0.527550 0.974E-03 0.010234 0.215E-04 24688.0107 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.023467694244454E-002 + ------- + +.. >>>>> [ RES MEM : 25.303757 GB ] [ VIRT MEM : 37.240051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26884.765870 s ] [ CPU TIME: 3155595.759448 s ] <<<<< .. + +* Number of generators 41942991 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.303764 GB ] [ VIRT MEM : 37.240051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26885.661917 s ] [ CPU TIME: 3155596.655311 s ] <<<<< .. + +* Number of selectors 41942991 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9240141747608644 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.48360141 +# PT2 -0.07209831 0.00014138 +# rPT2 -0.07136788 0.00013995 +# +# E+PT2 -295.55569972 0.00014138 +# E+rPT2 -295.55496929 0.00013995 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 6.535362146820245E-003 + E = -295.483601414854 + Variance = 0.527560672839605 +/- 9.737198170801824E-004 + PT norm = 0.101166580165806 +/- 1.064449441291117E-004 + PT2 = -7.209830663164607E-002 +/- 1.413815433611043E-004 + rPT2 = -7.136787944149503E-002 +/- 1.399492084245284E-004 + E+PT2 = -295.555699721486 +/- 1.413815433611043E-004 + E+rPT2 = -295.554969294296 +/- 1.399492084245284E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 26.870056 GB ] [ VIRT MEM : 37.243786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26905.676163 s ] [ CPU TIME: 3157813.064344 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.84100412256 + Vee = 312.265641007145 + Vecp = 0.000000000000000E+000 + T = 295.234087317542 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 26.870197 GB ] [ VIRT MEM : 37.243786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26961.905915 s ] [ CPU TIME: 3165010.601115 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 26.870216 GB ] [ VIRT MEM : 37.243786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26961.947512 s ] [ CPU TIME: 3165015.880492 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 26.870216 GB ] [ VIRT MEM : 37.243786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26961.962286 s ] [ CPU TIME: 3165017.750525 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 26.870220 GB ] [ VIRT MEM : 37.243786 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26962.003259 s ] [ CPU TIME: 3165022.933218 s ] <<<<< .. + +* Number of unique alpha determinants 2506070 +* Number of unique beta determinants 2506316 +* Saved determinants 83886080 + +.. >>>>> [ RES MEM : 40.306736 GB ] [ VIRT MEM : 50.502762 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29758.241344 s ] [ CPU TIME: 3176744.314728 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 130.6556309051812 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4836014148 0.006535 0.208E-02 + 1 -295.4967135133 0.005865 0.123E-03 + 2 -295.4969425399 0.005734 0.914E-05 + 3 -295.4969754281 0.005720 0.201E-05 + 4 -295.4969823692 0.005703 0.518E-06 + 5 -295.4969840061 0.005686 0.127E-06 + 6 -295.4969844048 0.005678 0.332E-07 + 7 -295.4969845130 0.005677 0.102E-07 + 8 -295.4969845460 0.005676 0.307E-08 + 9 -295.4969845563 0.005676 0.846E-09 + 10 -295.4969845592 0.005676 0.224E-09 + 11 -295.4969845600 0.005676 0.584E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 131.649319 GB ] [ VIRT MEM : 153.063595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50828.489009 s ] [ CPU TIME: 3229864.574328 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 39.774387 GB ] [ VIRT MEM : 49.936134 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 50836.152011 s ] [ CPU TIME: 3229872.220280 s ] <<<<< .. + +* Energy of state 1 -295.4969845599556 +* S^2 of state 1 0.5675783510633513E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 39.733093 GB ] [ VIRT MEM : 49.849686 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51360.008764 s ] [ CPU TIME: 3233827.729690 s ] <<<<< .. + +* Number of generators 83885966 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 41.758404 GB ] [ VIRT MEM : 51.930458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51412.771801 s ] [ CPU TIME: 3234318.999259 s ] <<<<< .. + +* Number of selectors 83885966 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.4969845599556 + +.. >>>>> [ RES MEM : 54.433346 GB ] [ VIRT MEM : 64.591427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51472.814581 s ] [ CPU TIME: 3238796.635448 s ] <<<<< .. + +* Number of generators 83885966 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 54.433346 GB ] [ VIRT MEM : 64.591427 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51474.617101 s ] [ CPU TIME: 3238798.437905 s ] <<<<< .. + +* Number of selectors 83885966 +* pt2_n_tasks_max 870 +* Number of tasks 84845358 +* Number of fragmented tasks 18285 +* Number of threads for PT2 128 +* Memory (Gb) 54.03738747842610 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.561897 0.410E-02 0.487943 0.206E-01 0.008977 0.779E-03 3738.8553 + 4 -295.560006 0.344E-02 0.475545 0.194E-01 0.008679 0.616E-03 4547.7120 + 5 -295.556717 0.437E-02 0.451804 0.293E-01 0.008212 0.683E-03 5275.8520 + 6 -295.557010 0.353E-02 0.455346 0.239E-01 0.008228 0.550E-03 6019.6201 + 7 -295.556880 0.296E-02 0.456819 0.201E-01 0.008170 0.465E-03 6611.4309 + 8 -295.556337 0.261E-02 0.451862 0.180E-01 0.008114 0.404E-03 7307.2517 + 9 -295.557299 0.250E-02 0.457163 0.167E-01 0.008280 0.394E-03 7950.0107 + 10 -295.558691 0.265E-02 0.467265 0.182E-01 0.008481 0.408E-03 8219.8308 + 11 -295.559151 0.243E-02 0.468794 0.165E-01 0.008591 0.384E-03 8307.6748 + 12 -295.559295 0.222E-02 0.470023 0.151E-01 0.008602 0.350E-03 8758.4336 + 13 -295.559232 0.204E-02 0.469196 0.139E-01 0.008597 0.322E-03 8910.4592 + 14 -295.559079 0.189E-02 0.468579 0.128E-01 0.008564 0.299E-03 9396.7544 + 15 -295.559467 0.180E-02 0.472663 0.126E-01 0.008597 0.280E-03 9812.5505 + 16 -295.558972 0.176E-02 0.468486 0.125E-01 0.008536 0.269E-03 9887.9648 + 17 -295.558603 0.169E-02 0.465608 0.121E-01 0.008485 0.257E-03 9956.9799 + 18 -295.558471 0.160E-02 0.464746 0.115E-01 0.008464 0.243E-03 10350.3706 + 19 -295.558768 0.154E-02 0.466588 0.110E-01 0.008513 0.235E-03 10885.0622 + 20 -295.558573 0.147E-02 0.464752 0.106E-01 0.008496 0.224E-03 11454.6327 + 21 -295.558732 0.141E-02 0.466546 0.102E-01 0.008509 0.213E-03 11473.9050 + 22 -295.558599 0.135E-02 0.465651 0.978E-02 0.008489 0.204E-03 11747.9544 + 23 -295.558110 0.138E-02 0.462076 0.100E-01 0.008422 0.206E-03 11848.0887 + 24 -295.558279 0.133E-02 0.463533 0.970E-02 0.008442 0.199E-03 12109.6079 + 25 -295.558590 0.132E-02 0.466081 0.965E-02 0.008482 0.195E-03 12202.3257 + 26 -295.558784 0.128E-02 0.467056 0.932E-02 0.008520 0.191E-03 12209.8994 + 27 -295.558844 0.123E-02 0.467400 0.897E-02 0.008528 0.184E-03 12739.8087 + 28 -295.559027 0.120E-02 0.468732 0.874E-02 0.008554 0.179E-03 13157.7711 + 29 -295.559253 0.118E-02 0.470360 0.859E-02 0.008586 0.176E-03 13588.7715 + 30 -295.559386 0.115E-02 0.471034 0.833E-02 0.008609 0.171E-03 14079.4050 + 31 -295.559382 0.111E-02 0.471170 0.805E-02 0.008607 0.166E-03 14143.7453 + 32 -295.559374 0.107E-02 0.470997 0.780E-02 0.008607 0.160E-03 14581.1256 + 33 -295.559155 0.106E-02 0.469431 0.772E-02 0.008575 0.159E-03 14696.5353 + 34 -295.559320 0.105E-02 0.471035 0.766E-02 0.008591 0.155E-03 15214.6980 + 35 -295.559347 0.102E-02 0.471400 0.744E-02 0.008592 0.150E-03 15250.1912 + 36 -295.559463 0.994E-03 0.472075 0.726E-02 0.008612 0.147E-03 15464.5882 + 37 -295.559568 0.972E-03 0.472925 0.712E-02 0.008625 0.144E-03 15560.5128 + 38 -295.559607 0.947E-03 0.473448 0.694E-02 0.008625 0.140E-03 15621.4869 + 39 -295.559811 0.944E-03 0.474963 0.693E-02 0.008653 0.139E-03 15798.9834 + 40 -295.559874 0.923E-03 0.475306 0.676E-02 0.008663 0.136E-03 15932.4655 + 41 -295.560029 0.913E-03 0.476075 0.664E-02 0.008692 0.136E-03 16244.6806 + 42 -295.559928 0.897E-03 0.475464 0.651E-02 0.008676 0.133E-03 16530.1268 + 43 -295.559957 0.876E-03 0.475846 0.637E-02 0.008676 0.130E-03 16914.1121 + 44 -295.559890 0.859E-03 0.475337 0.624E-02 0.008668 0.127E-03 16932.8956 + 45 -295.559815 0.843E-03 0.474706 0.614E-02 0.008659 0.125E-03 17142.3865 + 46 -295.559844 0.824E-03 0.474965 0.601E-02 0.008662 0.122E-03 17189.0753 + 47 -295.559834 0.807E-03 0.475118 0.588E-02 0.008657 0.120E-03 17580.1759 + 48 -295.559784 0.791E-03 0.474645 0.577E-02 0.008651 0.117E-03 17717.0449 + 49 -295.559704 0.779E-03 0.474110 0.568E-02 0.008639 0.115E-03 17774.3575 +Wall time: 19:38:11 + diff --git a/output/tetrazine_opt.fci.out b/output/tetrazine_opt.fci.out new file mode 100644 index 0000000..953ac4b --- /dev/null +++ b/output/tetrazine_opt.fci.out @@ -0,0 +1,7783 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 tetrazine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 19/06/2021 04:07:19 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : tetrazine_opt + + +Task server running : tcp://10.131.10.89:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000297 s ] [ CPU TIME: 0.042370 s ] <<<<< .. + +* mo_num 94 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018604 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.175488 s ] [ CPU TIME: 2.176317 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.312038 s ] [ CPU TIME: 19.518244 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.361757 s ] [ CPU TIME: 25.833587 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.427416 s ] [ CPU TIME: 34.172872 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019184 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.658510 s ] [ CPU TIME: 60.295111 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019184 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.659289 s ] [ CPU TIME: 60.390665 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.945154 s ] [ CPU TIME: 96.681273 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.945965 s ] [ CPU TIME: 96.784997 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.165479 s ] [ CPU TIME: 117.873693 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019344 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.173574 s ] [ CPU TIME: 118.860178 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019344 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.175147 s ] [ CPU TIME: 119.060985 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.494251 s ] [ CPU TIME: 156.626604 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021999 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.659716 s ] [ CPU TIME: 173.229861 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022148 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.663322 s ] [ CPU TIME: 173.688871 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022247 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.898029 s ] [ CPU TIME: 203.502400 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022259 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.173649 s ] [ CPU TIME: 238.506869 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022266 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.269278 s ] [ CPU TIME: 250.652203 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 496.258509000000 s + wall time : 4.17953991889954 s ( x 118.735200196548 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.113594 GB ] [ VIRT MEM : 8.947586 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.609563 s ] [ CPU TIME: 530.785832 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740364 GB ] [ VIRT MEM : 11.645088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.084368 s ] [ CPU TIME: 576.763531 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.740364 GB ] [ VIRT MEM : 11.645088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 5.087915 s ] [ CPU TIME: 577.118135 s ] <<<<< .. + + 2.000000 % in 3.27057480812073 s 190.149589538574 MB + Molecular integrals provided: + Size of MO map 190.149875640869 MB + Number of MO integrals: 9967072 + cpu time : 366.631889000000 s + wall time : 3.96762013435364 s ( x 92.4059956812695 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.927761 GB ] [ VIRT MEM : 9.784767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.604875 s ] [ CPU TIME: 900.935436 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.927761 GB ] [ VIRT MEM : 9.784767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.710857 s ] [ CPU TIME: 914.395395 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.927807 GB ] [ VIRT MEM : 9.784767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.857151 s ] [ CPU TIME: 921.531753 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.927807 GB ] [ VIRT MEM : 9.784767 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.857874 s ] [ CPU TIME: 921.532019 s ] <<<<< .. + +* Dimension of the psi arrays 163840 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.932549 GB ] [ VIRT MEM : 9.789661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.862618 s ] [ CPU TIME: 921.535943 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.933796 GB ] [ VIRT MEM : 9.789661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.973655 s ] [ CPU TIME: 921.536942 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.933796 GB ] [ VIRT MEM : 9.789661 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.974214 s ] [ CPU TIME: 921.537192 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.660145 GB ] [ VIRT MEM : 11.677059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.210301 s ] [ CPU TIME: 950.433973 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.660145 GB ] [ VIRT MEM : 11.677059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.211051 s ] [ CPU TIME: 950.508291 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.660145 GB ] [ VIRT MEM : 11.677059 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.311010 s ] [ CPU TIME: 957.533803 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.670624 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.467286 s ] [ CPU TIME: 977.263706 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.670624 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.468024 s ] [ CPU TIME: 977.363210 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.671337 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.556646 s ] [ CPU TIME: 988.704765 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.671337 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.557817 s ] [ CPU TIME: 988.854141 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.671337 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.558067 s ] [ CPU TIME: 988.888024 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.671337 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.558971 s ] [ CPU TIME: 989.001766 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.679970 GB ] [ VIRT MEM : 11.737438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.841689 s ] [ CPU TIME: 1024.911504 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.737572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.009569 s ] [ CPU TIME: 1101.609804 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.010625 s ] [ CPU TIME: 1101.724904 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.011308 s ] [ CPU TIME: 1101.810972 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.011940 s ] [ CPU TIME: 1101.893735 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.012693 s ] [ CPU TIME: 1101.987677 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.013334 s ] [ CPU TIME: 1102.071098 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.013987 s ] [ CPU TIME: 1102.154454 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.014684 s ] [ CPU TIME: 1102.241905 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.015372 s ] [ CPU TIME: 1102.329905 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.016018 s ] [ CPU TIME: 1102.413536 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 1.719536 GB ] [ VIRT MEM : 11.777653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.034831 s ] [ CPU TIME: 1104.678892 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.719536 GB ] [ VIRT MEM : 11.777653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.035543 s ] [ CPU TIME: 1104.769482 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.719536 GB ] [ VIRT MEM : 11.777653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.036147 s ] [ CPU TIME: 1104.846906 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.719864 GB ] [ VIRT MEM : 11.777653 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.042443 s ] [ CPU TIME: 1105.646410 s ] <<<<< .. + +* Energy of state 1 -294.6112065766312 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.720020 GB ] [ VIRT MEM : 11.777840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.530587 s ] [ CPU TIME: 1212.795493 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.720020 GB ] [ VIRT MEM : 11.777840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.533894 s ] [ CPU TIME: 1212.795855 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.720020 GB ] [ VIRT MEM : 11.777840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.535500 s ] [ CPU TIME: 1212.945228 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.720020 GB ] [ VIRT MEM : 11.777840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.536492 s ] [ CPU TIME: 1213.075888 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.720680 GB ] [ VIRT MEM : 11.782738 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.537250 s ] [ CPU TIME: 1213.170059 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.720901 GB ] [ VIRT MEM : 11.790188 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.538396 s ] [ CPU TIME: 1213.319573 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.6112065766312 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 88 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.725822 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.050656 s ] [ CPU TIME: 1239.884173 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.725964 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.141330 s ] [ CPU TIME: 1239.973672 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.725964 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.142311 s ] [ CPU TIME: 1239.973976 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.725964 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.143104 s ] [ CPU TIME: 1239.974218 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.725964 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.144065 s ] [ CPU TIME: 1239.974444 s ] <<<<< .. + + Overlap of perturbed states: + 0.515712016727177 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2750680272530648 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.61120658 +# PT2 -1.12735278 0.00000000 +# rPT2 -0.74377769 0.00000000 +# +# E+PT2 -295.73855936 0.00000000 +# E+rPT2 -295.35498426 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -294.611206576631 + Variance = 3.07583580794151 +/- 0.000000000000000E+000 + PT norm = 0.718130918932737 +/- 0.000000000000000E+000 + PT2 = -1.12735277984874 +/- 0.000000000000000E+000 + rPT2 = -0.743777688246471 +/- 0.000000000000000E+000 + E+PT2 = -295.738559356480 +/- 0.000000000000000E+000 + E+rPT2 = -295.354984264878 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.726208 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.511270 s ] [ CPU TIME: 1240.341664 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.35027653203 + Vee = 313.456787579973 + Vecp = 0.000000000000000E+000 + T = 294.424607992411 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.732864 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.851340 s ] [ CPU TIME: 1332.257428 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.732868 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.098051 s ] [ CPU TIME: 1342.753741 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.732868 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.252271 s ] [ CPU TIME: 1362.330323 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.732868 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.113580 s ] [ CPU TIME: 1424.246213 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.733723 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.136014 s ] [ CPU TIME: 1427.097932 s ] <<<<< .. + +* Energy of state 1 -294.6832230442491 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.733818 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.190886 s ] [ CPU TIME: 1434.075955 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 : 1.733818 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.191315 s ] [ CPU TIME: 1434.133129 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.6832230442491 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.392076303397342 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3393466903231224 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.68322304 +# PT2 -0.96003018 0.00000000 +# rPT2 -0.68963905 0.00000000 +# +# E+PT2 -295.64325322 0.00000000 +# E+rPT2 -295.37286209 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -294.683223044249 + Variance = 2.85412275882164 +/- 0.000000000000000E+000 + PT norm = 0.626159966300419 +/- 0.000000000000000E+000 + PT2 = -0.960030180027189 +/- 0.000000000000000E+000 + rPT2 = -0.689639050448779 +/- 0.000000000000000E+000 + E+PT2 = -295.643253224276 +/- 0.000000000000000E+000 + E+rPT2 = -295.372862094698 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.54424472779 + Vee = 313.408287287787 + Vecp = 0.000000000000000E+000 + T = 294.595060012732 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7438 -295.60059685 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.745239 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 22.616526 s ] [ CPU TIME: 1602.863342 s ] <<<<< .. + +* Energy of state 1 -294.7483010804898 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.746204 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.491620 s ] [ CPU TIME: 1773.945819 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 : 1.746204 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.492290 s ] [ CPU TIME: 1774.012543 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.7483010804898 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.317919877215878 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3977565100471516 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.74830108 +# PT2 -0.83672455 0.00000000 +# rPT2 -0.63488271 0.00000000 +# +# E+PT2 -295.58502563 0.00000000 +# E+rPT2 -295.38318379 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -294.748301080490 + Variance = 2.64414644415329 +/- 0.000000000000000E+000 + PT norm = 0.563843841161609 +/- 0.000000000000000E+000 + PT2 = -0.836724547833522 +/- 0.000000000000000E+000 + rPT2 = -0.634882713508437 +/- 0.000000000000000E+000 + E+PT2 = -295.585025628323 +/- 0.000000000000000E+000 + E+rPT2 = -295.383183793998 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.64278911791 + Vee = 313.331794483760 + Vecp = 0.000000000000000E+000 + T = 294.705019170640 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6896 -295.50286069 + -0.7438 -295.54878717 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.747978 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.823578 s ] [ CPU TIME: 1924.389689 s ] <<<<< .. + +* Energy of state 1 -294.8187749455932 +* S^2 of state 1 0.2486317057313085E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.747990 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.995316 s ] [ CPU TIME: 2095.443392 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 16 +* Number of unique alpha determinants 16 + +.. >>>>> [ RES MEM : 1.747990 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.996657 s ] [ CPU TIME: 2095.560381 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.8187749455932 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.255285152542122 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4595236740344460 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.81877495 +# PT2 -0.72313373 0.00000000 +# rPT2 -0.57607128 0.00000000 +# +# E+PT2 -295.54190867 0.00000000 +# E+rPT2 -295.39484623 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 2.486317057313085E-002 + E = -294.818774945593 + Variance = 2.45249053733062 +/- 0.000000000000000E+000 + PT norm = 0.505257511118956 +/- 0.000000000000000E+000 + PT2 = -0.723133726922626 +/- 0.000000000000000E+000 + rPT2 = -0.576071281858296 +/- 0.000000000000000E+000 + E+PT2 = -295.541908672516 +/- 0.000000000000000E+000 + E+rPT2 = -295.394846227451 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.62678738789 + Vee = 313.194738832003 + Vecp = 0.000000000000000E+000 + T = 294.755599227277 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6349 -295.50908240 + -0.6896 -295.50630476 + -0.7438 -295.53010872 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.750904 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.728967 s ] [ CPU TIME: 2272.601742 s ] <<<<< .. + +* Energy of state 1 -294.8599758000527 +* S^2 of state 1 0.1594315745393521E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.750904 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.794472 s ] [ CPU TIME: 2280.903887 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 25 +* Number of unique alpha determinants 25 + +.. >>>>> [ RES MEM : 1.750904 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.794884 s ] [ CPU TIME: 2280.961918 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.8599758000527 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.221568353825436 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4943905541976130 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.85997580 +# PT2 -0.66335735 0.00000000 +# rPT2 -0.54303744 0.00000000 +# +# E+PT2 -295.52333315 0.00000000 +# E+rPT2 -295.40301324 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 1.594315745393521E-002 + E = -294.859975800053 + Variance = 2.35082373735488 +/- 0.000000000000000E+000 + PT norm = 0.470710477709426 +/- 0.000000000000000E+000 + PT2 = -0.663357352277285 +/- 0.000000000000000E+000 + rPT2 = -0.543037440516472 +/- 0.000000000000000E+000 + E+PT2 = -295.523333152330 +/- 0.000000000000000E+000 + E+rPT2 = -295.403013240569 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.62266494481 + Vee = 313.132646984586 + Vecp = 0.000000000000000E+000 + T = 294.772367777159 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5761 -295.53726932 + -0.6349 -295.51870912 + -0.6896 -295.51289282 + -0.7438 -295.52791973 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.751469 GB ] [ VIRT MEM : 11.844307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 41.781527 s ] [ CPU TIME: 2422.778851 s ] <<<<< .. + +* Energy of state 1 -294.9028567607387 +* S^2 of state 1 0.4451276566106968E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.751705 GB ] [ VIRT MEM : 11.844437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.407328 s ] [ CPU TIME: 2532.361852 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 42 +* Number of unique alpha determinants 42 + +.. >>>>> [ RES MEM : 1.751705 GB ] [ VIRT MEM : 11.844437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.407775 s ] [ CPU TIME: 2532.423792 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.9028567607387 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.189135316709811 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5303976364393894 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.90285676 +# PT2 -0.60418892 0.00000000 +# rPT2 -0.50809097 0.00000000 +# +# E+PT2 -295.50704568 0.00000000 +# E+rPT2 -295.41094773 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 4.451276566106968E-002 + E = -294.902856760739 + Variance = 2.23313178077783 +/- 0.000000000000000E+000 + PT norm = 0.434896903541300 +/- 0.000000000000000E+000 + PT2 = -0.604188919116368 +/- 0.000000000000000E+000 + rPT2 = -0.508090972176391 +/- 0.000000000000000E+000 + E+PT2 = -295.507045679855 +/- 0.000000000000000E+000 + E+rPT2 = -295.410947732915 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.64376060402 + Vee = 313.081787312149 + Vecp = 0.000000000000000E+000 + T = 294.801442148114 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5430 -295.52630829 + -0.5761 -295.53135481 + -0.6349 -295.52225146 + -0.6896 -295.51673294 + -0.7438 -295.52703281 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.760441 GB ] [ VIRT MEM : 11.849197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.301007 s ] [ CPU TIME: 2738.269407 s ] <<<<< .. + +* Energy of state 1 -294.9584433760310 +* S^2 of state 1 0.5129604216989462E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.760521 GB ] [ VIRT MEM : 11.849197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.934630 s ] [ CPU TIME: 2905.831186 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 71 +* Number of unique alpha determinants 71 + +.. >>>>> [ RES MEM : 1.760521 GB ] [ VIRT MEM : 11.849197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 51.935257 s ] [ CPU TIME: 2905.910982 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -294.9584433760310 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.158723618454279 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5767361826229085 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -294.95844338 +# PT2 -0.53527743 0.00000000 +# rPT2 -0.46195437 0.00000000 +# +# E+PT2 -295.49372081 0.00000000 +# E+rPT2 -295.42039774 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 5.129604216989462E-002 + E = -294.958443376031 + Variance = 2.07463449670397 +/- 0.000000000000000E+000 + PT norm = 0.398401328379160 +/- 0.000000000000000E+000 + PT2 = -0.535277434108434 +/- 0.000000000000000E+000 + rPT2 = -0.461954365634220 +/- 0.000000000000000E+000 + E+PT2 = -295.493720810139 +/- 0.000000000000000E+000 + E+rPT2 = -295.420397741665 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.62703547016 + Vee = 312.989871027080 + Vecp = 0.000000000000000E+000 + T = 294.821046684028 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5081 -295.51501833 + -0.5430 -295.51933842 + -0.5761 -295.52399062 + -0.6349 -295.52125421 + -0.6896 -295.51771210 + -0.7438 -295.52512458 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.771069 GB ] [ VIRT MEM : 11.853298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.243392 s ] [ CPU TIME: 3162.314187 s ] <<<<< .. + +* Energy of state 1 -295.0181183797838 +* S^2 of state 1 0.3619981051149086E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.771080 GB ] [ VIRT MEM : 11.853298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.281313 s ] [ CPU TIME: 3332.481290 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 140 +* Number of unique alpha determinants 140 + +.. >>>>> [ RES MEM : 1.771080 GB ] [ VIRT MEM : 11.853298 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.282234 s ] [ CPU TIME: 3332.573837 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -295.0181183797838 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.130980311367963 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6251892158720488 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.01811838 +# PT2 -0.46725850 0.00000000 +# rPT2 -0.41314468 0.00000000 +# +# E+PT2 -295.48537688 0.00000000 +# E+rPT2 -295.43126306 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 3.619981051149086E-002 + E = -295.018118379784 + Variance = 1.89339317299845 +/- 0.000000000000000E+000 + PT norm = 0.361912021585306 +/- 0.000000000000000E+000 + PT2 = -0.467258496491494 +/- 0.000000000000000E+000 + rPT2 = -0.413144677935487 +/- 0.000000000000000E+000 + E+PT2 = -295.485376876275 +/- 0.000000000000000E+000 + E+rPT2 = -295.431263057719 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.61569643044 + Vee = 312.899313234296 + Vecp = 0.000000000000000E+000 + T = 294.840590433345 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4620 -295.52323143 + -0.5081 -295.51956004 + -0.5430 -295.52044297 + -0.5761 -295.52279876 + -0.6349 -295.52141366 + -0.6896 -295.51889675 + -0.7438 -295.52412329 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.783119 GB ] [ VIRT MEM : 11.862637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 64.794453 s ] [ CPU TIME: 3631.223418 s ] <<<<< .. + +* Energy of state 1 -295.0826634815338 +* S^2 of state 1 0.3080618411458298E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.783123 GB ] [ VIRT MEM : 11.862637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.118717 s ] [ CPU TIME: 3802.179183 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 234 +* Number of unique alpha determinants 234 + +.. >>>>> [ RES MEM : 1.783123 GB ] [ VIRT MEM : 11.862637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.120055 s ] [ CPU TIME: 3802.327301 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -295.0826634815338 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.104300643299652 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6750331275060714 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.08266348 +# PT2 -0.40066912 0.00000000 +# rPT2 -0.36282612 0.00000000 +# +# E+PT2 -295.48333260 0.00000000 +# E+rPT2 -295.44548960 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 3.080618411458298E-002 + E = -295.082663481534 + Variance = 1.72376735511062 +/- 0.000000000000000E+000 + PT norm = 0.322956101195893 +/- 0.000000000000000E+000 + PT2 = -0.400669117094238 +/- 0.000000000000000E+000 + rPT2 = -0.362826119431605 +/- 0.000000000000000E+000 + E+PT2 = -295.483332598628 +/- 0.000000000000000E+000 + E+rPT2 = -295.445489600965 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.61927586854 + Vee = 312.813601642159 + Vecp = 0.000000000000000E+000 + T = 294.865336361825 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4131 -295.54807127 + -0.4620 -295.53689641 + -0.5081 -295.53029385 + -0.5430 -295.52829790 + -0.5761 -295.52826565 + -0.6349 -295.52606965 + -0.6896 -295.52328281 + =========== =================== + +* Number of unique alpha determinants 408 +* Number of unique beta determinants 408 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.793350 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.480742 s ] [ CPU TIME: 4220.772315 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.793350 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.496418 s ] [ CPU TIME: 4222.766838 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.793350 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.548780 s ] [ CPU TIME: 4229.417111 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.793350 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.637003 s ] [ CPU TIME: 4240.621768 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.793350 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.637403 s ] [ CPU TIME: 4240.673188 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) 0.4078034311532974E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.0826634815 0.030806 0.184E-01 + 1 -295.1450808480 0.020999 0.218E-03 + 2 -295.1456031604 0.020520 0.640E-05 + 3 -295.1456171985 0.020389 0.183E-06 + 4 -295.1456176124 0.020371 0.429E-08 + 5 -295.1456176230 0.020371 0.792E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.794567 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.649886 s ] [ CPU TIME: 4242.268156 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.794567 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 75.650164 s ] [ CPU TIME: 4242.304822 s ] <<<<< .. + +* Energy of state 1 -295.1456176229522 +* S^2 of state 1 0.2037147833050094E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.794800 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.952675 s ] [ CPU TIME: 4402.995765 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 60 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.794800 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.959043 s ] [ CPU TIME: 4403.808405 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -295.1456176229522 + +.. >>>>> [ RES MEM : 1.794838 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.963296 s ] [ CPU TIME: 4404.349655 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 60 + +.. >>>>> [ RES MEM : 1.794838 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.969130 s ] [ CPU TIME: 4405.095427 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) 0.3304843455553055E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.484702 0.813E-04 1.536546 0.322E-03 0.083402 0.347E-04 1.3996 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.340644086401297E-002 + ------- + +.. >>>>> [ RES MEM : 1.808552 GB ] [ VIRT MEM : 11.876106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.826385 s ] [ CPU TIME: 4635.053073 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 60 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.808552 GB ] [ VIRT MEM : 11.876106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.832009 s ] [ CPU TIME: 4635.424434 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7229600027135962 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.14561762 +# PT2 -0.33903528 0.00014000 +# rPT2 -0.31293452 0.00012922 +# +# E+PT2 -295.48465290 0.00014000 +# E+rPT2 -295.45855214 0.00012922 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 2.037147833050094E-002 + E = -295.145617622952 + Variance = 1.53518079694274 +/- 1.775827989978287E-003 + PT norm = 0.288801732792608 +/- 5.066233834703538E-005 + PT2 = -0.339035275198388 +/- 1.399996407366046E-004 + rPT2 = -0.312934520610758 +/- 1.292217172208754E-004 + E+PT2 = -295.484652898151 +/- 1.399996407366046E-004 + E+rPT2 = -295.458552143563 +/- 1.292217172208754E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.61770456475 + Vee = 312.716957527668 + Vecp = 0.000000000000000E+000 + T = 294.897455031112 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3628 -295.54048418 + -0.4131 -295.54395003 + -0.4620 -295.53927001 + -0.5081 -295.53464827 + -0.5430 -295.53253190 + -0.5761 -295.53184677 + -0.6349 -295.52965626 + =========== =================== + +* Number of unique alpha determinants 671 +* Number of unique beta determinants 671 + +.. >>>>> [ RES MEM : 1.811447 GB ] [ VIRT MEM : 11.876106 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.874429 s ] [ CPU TIME: 4769.046423 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) 0.7251411676406860E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.1456176230 0.020371 0.169E-01 + 1 -295.2055062910 0.015473 0.301E-03 + 2 -295.2061779842 0.015255 0.161E-04 + 3 -295.2062049589 0.015288 0.349E-06 + 4 -295.2062058520 0.015300 0.127E-07 + 5 -295.2062058848 0.015302 0.481E-09 + 6 -295.2062058862 0.015302 0.139E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.804012 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.893305 s ] [ CPU TIME: 4771.460948 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.804012 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.893583 s ] [ CPU TIME: 4771.501145 s ] <<<<< .. + +* Energy of state 1 -295.2062058861604 +* S^2 of state 1 0.1530217857404853E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.804443 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.545218 s ] [ CPU TIME: 4941.399688 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 74 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.804443 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.551900 s ] [ CPU TIME: 4941.543413 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -295.2062058861604 + +.. >>>>> [ RES MEM : 1.804501 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.555438 s ] [ CPU TIME: 4941.997703 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 74 + +.. >>>>> [ RES MEM : 1.804501 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 89.559863 s ] [ CPU TIME: 4942.562617 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) 0.5760248452425003E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.488550 0.706E-03 1.363979 0.635E-02 0.065105 0.927E-04 2.1772 + 19 -295.488146 0.253E-03 1.357096 0.247E-02 0.065137 0.336E-04 3.2915 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.514106536620336E-002 + ------- + +.. >>>>> [ RES MEM : 1.859608 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.337388 s ] [ CPU TIME: 5410.341945 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 74 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.859608 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.341687 s ] [ CPU TIME: 5410.450656 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7681955054680295 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.20620589 +# PT2 -0.28194528 0.00015634 +# rPT2 -0.26470229 0.00014678 +# +# E+PT2 -295.48815117 0.00015634 +# E+rPT2 -295.47090818 0.00014678 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.530217857404853E-002 + E = -295.206205886160 + Variance = 1.35679550677793 +/- 1.502848786748240E-003 + PT norm = 0.255227477686481 +/- 3.893123493558032E-005 + PT2 = -0.281945280005183 +/- 1.563391331537349E-004 + rPT2 = -0.264702290778966 +/- 1.467778665542149E-004 + E+PT2 = -295.488151166166 +/- 1.563391331537349E-004 + E+rPT2 = -295.470908176939 +/- 1.467778665542149E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.60461573402 + Vee = 312.617085655704 + Vecp = 0.000000000000000E+000 + T = 294.923649809139 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3129 -295.53871907 + -0.3628 -295.53952931 + -0.4131 -295.54177004 + -0.4620 -295.53951184 + -0.5081 -295.53644888 + -0.5430 -295.53471960 + -0.5761 -295.53395189 + =========== =================== + +* Number of unique alpha determinants 1198 +* Number of unique beta determinants 1198 + +.. >>>>> [ RES MEM : 1.860363 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.662336 s ] [ CPU TIME: 5482.024007 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) 0.1360341534018517E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.2062058862 0.015302 0.142E-01 + 1 -295.2588449603 0.012203 0.240E-03 + 2 -295.2594885833 0.012080 0.937E-05 + 3 -295.2595125512 0.012033 0.331E-06 + 4 -295.2595135086 0.012014 0.113E-07 + 5 -295.2595135468 0.012012 0.450E-09 + 6 -295.2595135483 0.012012 0.171E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.863987 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.697757 s ] [ CPU TIME: 5486.562301 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.863987 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94.698046 s ] [ CPU TIME: 5486.601891 s ] <<<<< .. + +* Energy of state 1 -295.2595135482907 +* S^2 of state 1 0.1201169438431413E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.864002 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.699159 s ] [ CPU TIME: 5572.743267 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 86 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.864002 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.704380 s ] [ CPU TIME: 5573.409178 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -295.2595135482907 + +.. >>>>> [ RES MEM : 1.864147 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.709612 s ] [ CPU TIME: 5574.080420 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 86 + +.. >>>>> [ RES MEM : 1.864147 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 95.712982 s ] [ CPU TIME: 5574.510215 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) 0.1067101076245308 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.495450 0.509E-03 1.212615 0.492E-02 0.051046 0.507E-04 3.9613 + 26 -295.495084 0.202E-03 1.211868 0.203E-02 0.050957 0.326E-04 5.0763 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.096168674280745E-002 + ------- + +.. >>>>> [ RES MEM : 1.960430 GB ] [ VIRT MEM : 12.010395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.339770 s ] [ CPU TIME: 6275.508968 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 86 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.960430 GB ] [ VIRT MEM : 12.010395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.343111 s ] [ CPU TIME: 6275.605145 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8058743618314484 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.25951355 +# PT2 -0.23557590 0.00019738 +# rPT2 -0.22415270 0.00018781 +# +# E+PT2 -295.49508945 0.00019738 +# E+rPT2 -295.48366625 0.00018781 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.201169438431413E-002 + E = -295.259513548291 + Variance = 1.21179414170407 +/- 1.925733206743226E-003 + PT norm = 0.225746952898167 +/- 5.964595988426833E-005 + PT2 = -0.235575903881054 +/- 1.973798378061253E-004 + rPT2 = -0.224152703997386 +/- 1.878087853210469E-004 + E+PT2 = -295.495089452172 +/- 1.973798378061253E-004 + E+rPT2 = -295.483666252288 +/- 1.878087853210469E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.59330576213 + Vee = 312.536274720475 + Vecp = 0.000000000000000E+000 + T = 294.939843110346 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2647 -295.55419119 + -0.3129 -295.54642106 + -0.3628 -295.54406608 + -0.4131 -295.54420262 + -0.4620 -295.54212552 + -0.5081 -295.53949058 + -0.5430 -295.53781836 + =========== =================== + +* Number of unique alpha determinants 2177 +* Number of unique beta determinants 2177 + +.. >>>>> [ RES MEM : 1.961452 GB ] [ VIRT MEM : 12.010395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.301723 s ] [ CPU TIME: 6403.810014 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) 0.2591375261545181E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.2595135483 0.012012 0.118E-01 + 1 -295.3038432966 0.010385 0.183E-03 + 2 -295.3044251149 0.010507 0.752E-05 + 3 -295.3044460495 0.010517 0.368E-06 + 4 -295.3044471595 0.010510 0.168E-07 + 5 -295.3044472106 0.010511 0.835E-09 + 6 -295.3044472132 0.010511 0.474E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.968372 GB ] [ VIRT MEM : 12.022636 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.363066 s ] [ CPU TIME: 6411.661346 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.965923 GB ] [ VIRT MEM : 12.017742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.363748 s ] [ CPU TIME: 6411.752662 s ] <<<<< .. + +* Energy of state 1 -295.3044472131547 +* S^2 of state 1 0.1051141407842825E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.960526 GB ] [ VIRT MEM : 12.014305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.070934 s ] [ CPU TIME: 6575.877695 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 95 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.960838 GB ] [ VIRT MEM : 12.014305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.076847 s ] [ CPU TIME: 6576.632439 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -295.3044472131547 + +.. >>>>> [ RES MEM : 1.960613 GB ] [ VIRT MEM : 12.013939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.081781 s ] [ CPU TIME: 6577.263514 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 95 + +.. >>>>> [ RES MEM : 1.960613 GB ] [ VIRT MEM : 12.013939 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 109.084223 s ] [ CPU TIME: 6577.573709 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10510 +* Number of fragmented tasks 270 +* Number of threads for PT2 128 +* Memory (Gb) 0.2049912244081497 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.502449 0.713E-03 1.092861 0.822E-02 0.039707 0.130E-03 3.7687 + 14 -295.502982 0.340E-03 1.094502 0.276E-02 0.039829 0.590E-04 5.0233 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.981731508775283E-002 + ------- + +.. >>>>> [ RES MEM : 2.197254 GB ] [ VIRT MEM : 12.256958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.840584 s ] [ CPU TIME: 7281.161821 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 95 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.197254 GB ] [ VIRT MEM : 12.256958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 114.842816 s ] [ CPU TIME: 7281.217025 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8364170989414018 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.30444721 +# PT2 -0.19837242 0.00027915 +# rPT2 -0.19077622 0.00026846 +# +# E+PT2 -295.50281963 0.00027915 +# E+rPT2 -295.49522343 0.00026846 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.051141407842825E-002 + E = -295.304447213155 + Variance = 1.09270234007925 +/- 2.286031812062720E-003 + PT norm = 0.199542765059906 +/- 1.098573496593987E-004 + PT2 = -0.198372415345762 +/- 2.791544982025424E-004 + rPT2 = -0.190776218540870 +/- 2.684649449013877E-004 + E+PT2 = -295.502819628501 +/- 2.791544982025424E-004 + E+rPT2 = -295.495223431696 +/- 2.684649449013877E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.66121514560 + Vee = 312.512335030497 + Vecp = 0.000000000000000E+000 + T = 294.986758518934 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2242 -295.56128296 + -0.2647 -295.55766470 + -0.3129 -295.55152682 + -0.3628 -295.54838779 + -0.4131 -295.54743523 + -0.4620 -295.54529416 + -0.5081 -295.54282146 + =========== =================== + +* Number of unique alpha determinants 4182 +* Number of unique beta determinants 4182 + +.. >>>>> [ RES MEM : 2.205479 GB ] [ VIRT MEM : 12.256958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.712909 s ] [ CPU TIME: 7371.973746 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) 0.5078112706542015E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3044472132 0.010511 0.922E-02 + 1 -295.3416594532 0.008365 0.187E-03 + 2 -295.3421460669 0.008318 0.946E-05 + 3 -295.3421730341 0.008365 0.559E-06 + 4 -295.3421748199 0.008370 0.410E-07 + 5 -295.3421749408 0.008374 0.267E-08 + 6 -295.3421749494 0.008376 0.158E-09 + 7 -295.3421749499 0.008377 0.102E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.221752 GB ] [ VIRT MEM : 12.282368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.842981 s ] [ CPU TIME: 7388.624812 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.213509 GB ] [ VIRT MEM : 12.267216 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 116.844422 s ] [ CPU TIME: 7388.812532 s ] <<<<< .. + +* Energy of state 1 -295.3421749499496 +* S^2 of state 1 0.8376676212269365E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.202770 GB ] [ VIRT MEM : 12.256958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.548493 s ] [ CPU TIME: 7538.936341 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.202770 GB ] [ VIRT MEM : 12.256958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.558326 s ] [ CPU TIME: 7539.823823 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -295.3421749499496 + +.. >>>>> [ RES MEM : 2.206223 GB ] [ VIRT MEM : 12.261925 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.566391 s ] [ CPU TIME: 7540.858858 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.202709 GB ] [ VIRT MEM : 12.258190 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.568700 s ] [ CPU TIME: 7541.155229 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21090 +* Number of fragmented tasks 305 +* Number of threads for PT2 128 +* Memory (Gb) 0.4014867529273033 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.511658 0.152E-02 0.994381 0.149E-01 0.031666 0.178E-03 4.7438 + 12 -295.509490 0.640E-03 0.982029 0.524E-02 0.031269 0.108E-03 6.1614 + 18 -295.509650 0.483E-03 0.981690 0.446E-02 0.031324 0.664E-04 7.4931 + 24 -295.509983 0.405E-03 0.982913 0.370E-02 0.031397 0.553E-04 8.6604 + 29 -295.510042 0.330E-03 0.982635 0.288E-02 0.031416 0.461E-04 9.7441 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.141786051566129E-002 + ------- + +.. >>>>> [ RES MEM : 2.581135 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.299221 s ] [ CPU TIME: 8856.063679 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.581135 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 132.300949 s ] [ CPU TIME: 8856.077566 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8616065885014934 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.34217495 +# PT2 -0.16785364 0.00033990 +# rPT2 -0.16274067 0.00032955 +# +# E+PT2 -295.51002859 0.00033990 +# E+rPT2 -295.50491562 0.00032955 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 8.376676212269365E-003 + E = -295.342174949950 + Variance = 0.982371578521789 +/- 2.904502027777446E-003 + PT norm = 0.177250840662777 +/- 1.272750913564447E-004 + PT2 = -0.167853635631461 +/- 3.399049524834747E-004 + rPT2 = -0.162740671901437 +/- 3.295511601025970E-004 + E+PT2 = -295.510028585581 +/- 3.399049524834747E-004 + E+rPT2 = -295.504915621851 +/- 3.295511601025970E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.70024311987 + Vee = 312.472103905109 + Vecp = 0.000000000000000E+000 + T = 295.028289881795 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1908 -295.56117682 + -0.2242 -295.56123039 + -0.2647 -295.55904966 + -0.3129 -295.55442897 + -0.3628 -295.55140249 + -0.4131 -295.55005225 + -0.4620 -295.54796393 + =========== =================== + +* Number of unique alpha determinants 7698 +* Number of unique beta determinants 7699 + +.. >>>>> [ RES MEM : 2.584030 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.183879 s ] [ CPU TIME: 9012.499195 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) 0.9792815148830414E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3421749499 0.008377 0.681E-02 + 1 -295.3718513444 0.006660 0.270E-03 + 2 -295.3723419454 0.006625 0.147E-04 + 3 -295.3723842847 0.006682 0.104E-05 + 4 -295.3723876964 0.006688 0.875E-07 + 5 -295.3723879548 0.006691 0.637E-08 + 6 -295.3723879756 0.006693 0.471E-09 + 7 -295.3723879772 0.006694 0.364E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.612881 GB ] [ VIRT MEM : 12.676037 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.492734 s ] [ CPU TIME: 9052.028405 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.596523 GB ] [ VIRT MEM : 12.645756 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 135.495399 s ] [ CPU TIME: 9052.373923 s ] <<<<< .. + +* Energy of state 1 -295.3723879771613 +* S^2 of state 1 0.6693596010147341E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.575928 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.445041 s ] [ CPU TIME: 9151.330907 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.575928 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.459224 s ] [ CPU TIME: 9153.142851 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -295.3723879771613 + +.. >>>>> [ RES MEM : 2.579151 GB ] [ VIRT MEM : 12.629467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.470828 s ] [ CPU TIME: 9154.629018 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.575417 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 137.473333 s ] [ CPU TIME: 9154.950610 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 45914 +* Number of fragmented tasks 4084 +* Number of threads for PT2 128 +* Memory (Gb) 0.7944775119423866 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.515878 0.143E-02 0.886864 0.502E-02 0.025287 0.319E-03 5.0809 + 8 -295.515983 0.841E-03 0.888241 0.549E-02 0.025288 0.149E-03 6.7116 + 12 -295.516166 0.619E-03 0.885387 0.460E-02 0.025391 0.110E-03 8.0365 + 15 -295.516658 0.596E-03 0.888709 0.477E-02 0.025466 0.103E-03 9.0739 + 19 -295.516746 0.442E-03 0.887908 0.345E-02 0.025507 0.850E-04 10.1304 + 24 -295.516214 0.464E-03 0.883956 0.356E-02 0.025435 0.768E-04 11.4043 + 28 -295.516072 0.407E-03 0.883141 0.327E-02 0.025409 0.625E-04 12.5638 + 31 -295.516215 0.383E-03 0.884408 0.306E-02 0.025426 0.584E-04 13.6135 + 35 -295.516441 0.356E-03 0.886165 0.273E-02 0.025456 0.542E-04 14.6714 + 41 -295.516531 0.323E-03 0.886169 0.242E-02 0.025482 0.512E-04 15.8468 + 45 -295.516553 0.319E-03 0.885672 0.226E-02 0.025498 0.507E-04 16.8823 + 50 -295.516655 0.300E-03 0.886592 0.214E-02 0.025510 0.472E-04 17.9399 + 58 -295.516444 0.289E-03 0.885105 0.209E-02 0.025480 0.438E-04 19.0086 + 68 -295.516399 0.251E-03 0.884746 0.180E-02 0.025474 0.382E-04 20.0667 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.547264881763829E-002 + ------- + +.. >>>>> [ RES MEM : 3.030144 GB ] [ VIRT MEM : 13.067009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.256906 s ] [ CPU TIME: 11793.521538 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.030144 GB ] [ VIRT MEM : 13.067009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 158.259652 s ] [ CPU TIME: 11793.596651 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8813700201526962 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.37238798 +# PT2 -0.14401615 0.00023074 +# rPT2 -0.14043880 0.00022501 +# +# E+PT2 -295.51640413 0.00023074 +# E+rPT2 -295.51282678 0.00022501 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.693596010147341E-003 + E = -295.372387977161 + Variance = 0.884901479529538 +/- 1.660539133491403E-003 + PT norm = 0.159601531376232 +/- 1.105406757678995E-004 + PT2 = -0.144016150191066 +/- 2.307410367291345E-004 + rPT2 = -0.140438801909652 +/- 2.250094500279233E-004 + E+PT2 = -295.516404127352 +/- 2.307410367291345E-004 + E+rPT2 = -295.512826779071 +/- 2.250094500279233E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.68530918744 + Vee = 312.399673340572 + Vecp = 0.000000000000000E+000 + T = 295.055573486689 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1627 -295.56264473 + -0.1908 -295.56187416 + -0.2242 -295.56161975 + -0.2647 -295.55999098 + -0.3129 -295.55633604 + -0.3628 -295.55358267 + -0.4131 -295.55211386 + =========== =================== + +* Number of unique alpha determinants 13624 +* Number of unique beta determinants 13624 + +.. >>>>> [ RES MEM : 3.035271 GB ] [ VIRT MEM : 13.067009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.212527 s ] [ CPU TIME: 11871.838021 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) 0.1864011324942112 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3723879772 0.006694 0.518E-02 + 1 -295.3965003156 0.005673 0.316E-03 + 2 -295.3969389025 0.005719 0.340E-04 + 3 -295.3970088234 0.005766 0.159E-05 + 4 -295.3970141324 0.005768 0.162E-06 + 5 -295.3970146120 0.005767 0.145E-07 + 6 -295.3970146562 0.005768 0.130E-08 + 7 -295.3970146601 0.005769 0.116E-09 + 8 -295.3970146605 0.005769 0.109E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.117802 GB ] [ VIRT MEM : 13.166142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.116937 s ] [ CPU TIME: 11987.029644 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.081238 GB ] [ VIRT MEM : 13.106564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 160.122464 s ] [ CPU TIME: 11987.740751 s ] <<<<< .. + +* Energy of state 1 -295.3970146604913 +* S^2 of state 1 0.5769225031615689E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.043671 GB ] [ VIRT MEM : 13.067009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163.307063 s ] [ CPU TIME: 12125.584953 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.043671 GB ] [ VIRT MEM : 13.067009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163.339488 s ] [ CPU TIME: 12129.445654 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -295.3970146604913 + +.. >>>>> [ RES MEM : 3.057068 GB ] [ VIRT MEM : 13.080532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163.362949 s ] [ CPU TIME: 12132.449786 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.057068 GB ] [ VIRT MEM : 13.080532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163.365182 s ] [ CPU TIME: 12132.736168 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 93210 +* Number of fragmented tasks 4787 +* Number of threads for PT2 128 +* Memory (Gb) 1.580459029972553 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.524055 0.199E-02 0.814582 0.139E-01 0.021319 0.326E-03 7.8376 + 4 -295.522561 0.208E-02 0.800584 0.180E-01 0.021187 0.258E-03 9.3603 + 5 -295.522094 0.167E-02 0.800346 0.137E-01 0.021054 0.246E-03 10.7008 + 6 -295.521098 0.176E-02 0.792587 0.147E-01 0.020924 0.238E-03 11.7100 + 7 -295.521178 0.142E-02 0.791508 0.115E-01 0.020972 0.203E-03 12.7225 + 8 -295.520971 0.124E-02 0.788907 0.100E-01 0.020962 0.173E-03 13.9595 + 10 -295.520935 0.972E-03 0.789187 0.778E-02 0.020959 0.137E-03 15.3556 + 12 -295.521471 0.111E-02 0.792904 0.781E-02 0.021039 0.175E-03 16.4854 + 14 -295.521667 0.107E-02 0.794499 0.777E-02 0.021059 0.163E-03 17.6366 + 17 -295.521188 0.920E-03 0.792472 0.688E-02 0.020965 0.134E-03 18.6537 + 19 -295.521441 0.839E-03 0.794614 0.631E-02 0.020995 0.121E-03 20.0007 + 21 -295.521503 0.736E-03 0.795467 0.539E-02 0.020995 0.110E-03 21.1149 + 23 -295.521716 0.702E-03 0.797316 0.519E-02 0.021022 0.104E-03 22.1977 + 27 -295.521678 0.650E-03 0.797098 0.464E-02 0.021015 0.991E-04 23.8661 + 28 -295.521750 0.623E-03 0.797605 0.447E-02 0.021024 0.946E-04 24.8969 + 30 -295.521809 0.578E-03 0.798522 0.412E-02 0.021024 0.875E-04 26.0162 + 33 -295.522192 0.563E-03 0.801330 0.399E-02 0.021080 0.866E-04 27.2805 + 36 -295.521854 0.543E-03 0.798772 0.390E-02 0.021034 0.814E-04 28.6986 + 40 -295.521905 0.493E-03 0.798922 0.354E-02 0.021044 0.737E-04 29.7807 + 42 -295.522034 0.498E-03 0.799959 0.353E-02 0.021063 0.749E-04 30.8627 + 45 -295.522210 0.484E-03 0.801633 0.350E-02 0.021081 0.721E-04 32.0772 + 49 -295.522554 0.487E-03 0.804285 0.353E-02 0.021127 0.718E-04 33.3403 + 53 -295.522486 0.451E-03 0.803567 0.325E-02 0.021122 0.667E-04 34.4136 + 58 -295.522279 0.394E-03 0.801823 0.281E-02 0.021098 0.590E-04 35.6654 + 63 -295.522404 0.387E-03 0.802886 0.278E-02 0.021111 0.576E-04 37.0275 + 69 -295.522370 0.363E-03 0.802719 0.260E-02 0.021106 0.541E-04 38.1491 + 74 -295.522408 0.340E-03 0.803058 0.245E-02 0.021109 0.503E-04 39.2061 + 78 -295.522365 0.305E-03 0.802675 0.223E-02 0.021105 0.449E-04 40.4757 + 84 -295.522466 0.280E-03 0.803663 0.205E-02 0.021115 0.410E-04 41.7642 + 89 -295.522440 0.266E-03 0.803458 0.196E-02 0.021112 0.388E-04 42.9496 + 94 -295.522442 0.256E-03 0.803752 0.189E-02 0.021108 0.373E-04 43.9606 + 98 -295.522416 0.252E-03 0.803591 0.185E-02 0.021104 0.371E-04 44.9685 + 104 -295.522397 0.242E-03 0.803389 0.175E-02 0.021103 0.361E-04 46.3093 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.111501861675133E-002 + ------- + +.. >>>>> [ RES MEM : 4.191227 GB ] [ VIRT MEM : 14.297932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.828146 s ] [ CPU TIME: 18170.135521 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.191227 GB ] [ VIRT MEM : 14.297932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 210.831046 s ] [ CPU TIME: 18170.239718 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8968359680373987 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.39701466 +# PT2 -0.12545043 0.00023704 +# rPT2 -0.12285632 0.00023214 +# +# E+PT2 -295.52246509 0.00023704 +# E+rPT2 -295.51987098 0.00023214 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 5.769225031615689E-003 + E = -295.397014660491 + Variance = 0.803763379370561 +/- 1.713117225467536E-003 + PT norm = 0.145310077478306 +/- 1.223156581712735E-004 + PT2 = -0.125450430267143 +/- 2.370415898910074E-004 + rPT2 = -0.122856316849677 +/- 2.321399505142082E-004 + E+PT2 = -295.522465090758 +/- 2.370415898910074E-004 + E+rPT2 = -295.519870977341 +/- 2.321399505142082E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.71047612647 + Vee = 312.363229290265 + Vecp = 0.000000000000000E+000 + T = 295.092557792695 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1404 -295.56909179 + -0.1627 -295.56566154 + -0.1908 -295.56386825 + -0.2242 -295.56298773 + -0.2647 -295.56136783 + -0.3129 -295.55817961 + -0.3628 -295.55559607 + =========== =================== + +* Number of unique alpha determinants 23593 +* Number of unique beta determinants 23594 + +.. >>>>> [ RES MEM : 4.207558 GB ] [ VIRT MEM : 14.297932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229.509849 s ] [ CPU TIME: 18383.022980 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) 0.3534790985286236 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.3970146605 0.005769 0.403E-02 + 1 -295.4172226056 0.005351 0.343E-03 + 2 -295.4176120609 0.005457 0.279E-04 + 3 -295.4176795170 0.005530 0.179E-05 + 4 -295.4176857913 0.005565 0.228E-06 + 5 -295.4176864821 0.005572 0.253E-07 + 6 -295.4176865625 0.005575 0.270E-08 + 7 -295.4176865711 0.005575 0.269E-09 + 8 -295.4176865719 0.005576 0.302E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.358906 GB ] [ VIRT MEM : 14.494720 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 372.650287 s ] [ CPU TIME: 18813.214191 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.285679 GB ] [ VIRT MEM : 14.376549 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 372.661035 s ] [ CPU TIME: 18814.594339 s ] <<<<< .. + +* Energy of state 1 -295.4176865719270 +* S^2 of state 1 0.5575583878047275E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.201427 GB ] [ VIRT MEM : 14.297932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.598693 s ] [ CPU TIME: 18972.487058 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.201492 GB ] [ VIRT MEM : 14.295479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.708279 s ] [ CPU TIME: 18986.051655 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -295.4176865719270 + +.. >>>>> [ RES MEM : 4.222244 GB ] [ VIRT MEM : 14.315994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.775407 s ] [ CPU TIME: 18994.644684 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.222244 GB ] [ VIRT MEM : 14.315994 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 376.777911 s ] [ CPU TIME: 18994.964890 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 184040 +* Number of fragmented tasks 5481 +* Number of threads for PT2 128 +* Memory (Gb) 3.152422066032886 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.528700 0.171E-02 0.740694 0.222E-01 0.017831 0.237E-03 27.6676 + 4 -295.527304 0.195E-02 0.730749 0.186E-01 0.017633 0.271E-03 32.5958 + 5 -295.527805 0.158E-02 0.736141 0.153E-01 0.017673 0.209E-03 36.6607 + 6 -295.527950 0.129E-02 0.733380 0.127E-01 0.017769 0.195E-03 41.2623 + 7 -295.528390 0.118E-02 0.735814 0.110E-01 0.017851 0.180E-03 43.8878 + 8 -295.527631 0.129E-02 0.729542 0.115E-01 0.017757 0.184E-03 47.2885 + 9 -295.527501 0.115E-02 0.730060 0.101E-01 0.017717 0.167E-03 51.1084 + 11 -295.527882 0.959E-03 0.733642 0.848E-02 0.017764 0.141E-03 52.7069 + 12 -295.528234 0.955E-03 0.738226 0.907E-02 0.017773 0.129E-03 54.7752 + 13 -295.528196 0.866E-03 0.736024 0.824E-02 0.017804 0.122E-03 56.5685 + 14 -295.528301 0.811E-03 0.737002 0.754E-02 0.017817 0.115E-03 58.4860 + 15 -295.528012 0.806E-03 0.734523 0.746E-02 0.017782 0.111E-03 60.6430 + 18 -295.527738 0.747E-03 0.733096 0.638E-02 0.017732 0.110E-03 63.3624 + 19 -295.527351 0.794E-03 0.729852 0.663E-02 0.017686 0.112E-03 65.4518 + 20 -295.527340 0.754E-03 0.729503 0.632E-02 0.017688 0.107E-03 67.3511 + 22 -295.527494 0.699E-03 0.729925 0.575E-02 0.017722 0.100E-03 69.3401 + 23 -295.527262 0.708E-03 0.728083 0.580E-02 0.017693 0.100E-03 70.4909 + 24 -295.527130 0.675E-03 0.726780 0.551E-02 0.017682 0.952E-04 72.0692 + 26 -295.527286 0.667E-03 0.727605 0.508E-02 0.017711 0.101E-03 74.0119 + 27 -295.527484 0.671E-03 0.729827 0.520E-02 0.017726 0.989E-04 76.3528 + 28 -295.527299 0.673E-03 0.728545 0.517E-02 0.017699 0.993E-04 78.4438 + 29 -295.527414 0.654E-03 0.729299 0.500E-02 0.017716 0.961E-04 80.3985 + 30 -295.527437 0.636E-03 0.728895 0.481E-02 0.017730 0.943E-04 82.4339 + 32 -295.527398 0.600E-03 0.728265 0.450E-02 0.017731 0.897E-04 84.8653 + 34 -295.527302 0.577E-03 0.727420 0.429E-02 0.017721 0.859E-04 87.2514 + 36 -295.527191 0.551E-03 0.726462 0.411E-02 0.017706 0.818E-04 88.6654 + 37 -295.527102 0.533E-03 0.726314 0.386E-02 0.017685 0.812E-04 90.0571 + 40 -295.527382 0.516E-03 0.728774 0.375E-02 0.017718 0.782E-04 91.8822 + 41 -295.527375 0.492E-03 0.728585 0.356E-02 0.017718 0.750E-04 93.2618 + 42 -295.527321 0.483E-03 0.728358 0.349E-02 0.017708 0.739E-04 94.9470 + 43 -295.527417 0.482E-03 0.728993 0.346E-02 0.017723 0.737E-04 96.2523 + 45 -295.527365 0.460E-03 0.728315 0.329E-02 0.017721 0.702E-04 97.9312 + 47 -295.527364 0.459E-03 0.728099 0.333E-02 0.017725 0.690E-04 99.0688 + 49 -295.527408 0.436E-03 0.728310 0.313E-02 0.017732 0.659E-04 100.4974 + 50 -295.527404 0.427E-03 0.728185 0.307E-02 0.017734 0.645E-04 101.5749 + 52 -295.527440 0.415E-03 0.728509 0.299E-02 0.017737 0.625E-04 103.3928 + 54 -295.527266 0.411E-03 0.726962 0.300E-02 0.017717 0.613E-04 104.4465 + 55 -295.527290 0.404E-03 0.727200 0.296E-02 0.017719 0.602E-04 105.4824 + 58 -295.527235 0.378E-03 0.726812 0.279E-02 0.017712 0.556E-04 106.6389 + 61 -295.527150 0.376E-03 0.726020 0.278E-02 0.017703 0.551E-04 107.8825 + 63 -295.527135 0.371E-03 0.725848 0.274E-02 0.017702 0.544E-04 109.5430 + 65 -295.527254 0.357E-03 0.726547 0.259E-02 0.017722 0.536E-04 110.6547 + 69 -295.527255 0.340E-03 0.726498 0.245E-02 0.017723 0.515E-04 112.1094 + 71 -295.527141 0.334E-03 0.725730 0.242E-02 0.017706 0.502E-04 113.3919 + 74 -295.527187 0.323E-03 0.726258 0.236E-02 0.017709 0.484E-04 115.3162 + 77 -295.527153 0.304E-03 0.725987 0.221E-02 0.017704 0.457E-04 117.0940 + 80 -295.527248 0.304E-03 0.726716 0.224E-02 0.017717 0.451E-04 119.2946 + 84 -295.527252 0.292E-03 0.726895 0.215E-02 0.017714 0.434E-04 121.0145 + 86 -295.527323 0.290E-03 0.727526 0.215E-02 0.017722 0.429E-04 122.8892 + 89 -295.527271 0.284E-03 0.727144 0.210E-02 0.017715 0.419E-04 124.4174 + 92 -295.527184 0.282E-03 0.726544 0.211E-02 0.017702 0.413E-04 127.0459 + 97 -295.527107 0.279E-03 0.726088 0.208E-02 0.017689 0.409E-04 128.5556 + 100 -295.527173 0.282E-03 0.726736 0.211E-02 0.017695 0.411E-04 129.5777 + 103 -295.527179 0.278E-03 0.726620 0.209E-02 0.017699 0.403E-04 130.9615 + 105 -295.527162 0.274E-03 0.726439 0.207E-02 0.017697 0.396E-04 132.2179 + 110 -295.527211 0.262E-03 0.726798 0.196E-02 0.017704 0.380E-04 133.7835 + 113 -295.527176 0.256E-03 0.726521 0.192E-02 0.017699 0.372E-04 135.2929 + 115 -295.527158 0.254E-03 0.726340 0.190E-02 0.017698 0.368E-04 136.4145 + 120 -295.527181 0.244E-03 0.726637 0.185E-02 0.017698 0.349E-04 138.0328 + 122 -295.527194 0.241E-03 0.726806 0.182E-02 0.017699 0.345E-04 139.1775 + 124 -295.527185 0.238E-03 0.726803 0.180E-02 0.017697 0.341E-04 140.7324 + 126 -295.527183 0.236E-03 0.726656 0.180E-02 0.017699 0.339E-04 142.2002 + 129 -295.527198 0.231E-03 0.726851 0.176E-02 0.017700 0.332E-04 143.4932 + 134 -295.527109 0.227E-03 0.726062 0.172E-02 0.017690 0.325E-04 145.2439 + 137 -295.527081 0.223E-03 0.725826 0.170E-02 0.017686 0.320E-04 146.7993 + 141 -295.527145 0.222E-03 0.726452 0.170E-02 0.017693 0.317E-04 148.0893 + 143 -295.527140 0.220E-03 0.726404 0.168E-02 0.017692 0.313E-04 149.4971 + 146 -295.527176 0.218E-03 0.726706 0.167E-02 0.017697 0.309E-04 150.6006 + 148 -295.527200 0.220E-03 0.726873 0.169E-02 0.017700 0.311E-04 151.6322 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.770003309421182E-002 + ------- + +.. >>>>> [ RES MEM : 4.396191 GB ] [ VIRT MEM : 14.433487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 529.347175 s ] [ CPU TIME: 38406.469022 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.396191 GB ] [ VIRT MEM : 14.433487 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 529.350331 s ] [ CPU TIME: 38406.472078 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9100495764265774 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.41768657 +# PT2 -0.10951301 0.00021980 +# rPT2 -0.10760834 0.00021598 +# +# E+PT2 -295.52719958 0.00021980 +# E+rPT2 -295.52529491 0.00021598 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 5.575583878047275E-003 + E = -295.417686571927 + Variance = 0.726873178998279 +/- 1.685595328969371E-003 + PT norm = 0.133041471332107 +/- 1.169171531040960E-004 + PT2 = -0.109513008120734 +/- 2.197981035981462E-004 + rPT2 = -0.107608336994714 +/- 2.159753330555299E-004 + E+PT2 = -295.527199580048 +/- 2.197981035981462E-004 + E+rPT2 = -295.525294908922 +/- 2.159753330555299E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.73438660183 + Vee = 312.331556789489 + Vecp = 0.000000000000000E+000 + T = 295.127468857396 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1229 -295.56357278 + -0.1404 -295.56634933 + -0.1627 -295.56540369 + -0.1908 -295.56425624 + -0.2242 -295.56348316 + -0.2647 -295.56209199 + -0.3129 -295.55936255 + =========== =================== + +* Number of unique alpha determinants 41066 +* Number of unique beta determinants 41069 + +.. >>>>> [ RES MEM : 4.506653 GB ] [ VIRT MEM : 14.529621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 569.597079 s ] [ CPU TIME: 38646.999825 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) 0.6746964082121849 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4176865719 0.005576 0.331E-02 + 1 -295.4352323119 0.005197 0.316E-03 + 2 -295.4355874510 0.005256 0.217E-04 + 3 -295.4356434823 0.005319 0.266E-05 + 4 -295.4356529281 0.005354 0.464E-06 + 5 -295.4356545020 0.005366 0.698E-07 + 6 -295.4356547326 0.005372 0.970E-08 + 7 -295.4356547644 0.005375 0.135E-08 + 8 -295.4356547687 0.005375 0.196E-09 + 9 -295.4356547693 0.005376 0.303E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.820129 GB ] [ VIRT MEM : 14.921722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 962.239806 s ] [ CPU TIME: 39403.960916 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.502712 GB ] [ VIRT MEM : 14.529621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 962.276668 s ] [ CPU TIME: 39408.678679 s ] <<<<< .. + +* Energy of state 1 -295.4356547692907 +* S^2 of state 1 0.5375839308875142E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.495304 GB ] [ VIRT MEM : 14.529621 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 967.433856 s ] [ CPU TIME: 39568.809126 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.500011 GB ] [ VIRT MEM : 14.527550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 967.672763 s ] [ CPU TIME: 39597.023973 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -295.4356547692907 + +.. >>>>> [ RES MEM : 4.543114 GB ] [ VIRT MEM : 14.567596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 967.779677 s ] [ CPU TIME: 39610.709228 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.544155 GB ] [ VIRT MEM : 14.567596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 967.796100 s ] [ CPU TIME: 39612.811032 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 360924 +* Number of fragmented tasks 6225 +* Number of threads for PT2 128 +* Memory (Gb) 6.296348138153553 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.532319 0.624E-03 0.669753 0.622E-02 0.014918 0.140E-03 62.8776 + 4 -295.532644 0.569E-03 0.670517 0.491E-02 0.015004 0.120E-03 73.6081 + 5 -295.532815 0.467E-03 0.669552 0.392E-02 0.015076 0.122E-03 82.5267 + 6 -295.532684 0.400E-03 0.669241 0.332E-02 0.015045 0.104E-03 91.5839 + 7 -295.532229 0.582E-03 0.665441 0.484E-02 0.014982 0.109E-03 96.5669 + 8 -295.532263 0.503E-03 0.663851 0.416E-02 0.015021 0.993E-04 104.7347 + 9 -295.532862 0.767E-03 0.667064 0.525E-02 0.015134 0.142E-03 112.5219 + 10 -295.532403 0.819E-03 0.661559 0.698E-02 0.015112 0.131E-03 113.8274 + 11 -295.532667 0.784E-03 0.663479 0.659E-02 0.015147 0.123E-03 116.4866 + 12 -295.532890 0.750E-03 0.665704 0.635E-02 0.015162 0.114E-03 120.9617 + 13 -295.532875 0.690E-03 0.666098 0.579E-02 0.015153 0.105E-03 123.5341 + 14 -295.532831 0.641E-03 0.666260 0.540E-02 0.015138 0.974E-04 126.9520 + 15 -295.532696 0.610E-03 0.665812 0.504E-02 0.015109 0.928E-04 129.9808 + 17 -295.532555 0.544E-03 0.665332 0.453E-02 0.015082 0.881E-04 131.8712 + 18 -295.531996 0.759E-03 0.660665 0.613E-02 0.015012 0.110E-03 135.0400 + 19 -295.532061 0.715E-03 0.662063 0.583E-02 0.015004 0.104E-03 139.9110 + 20 -295.531813 0.719E-03 0.660584 0.567E-02 0.014963 0.108E-03 143.6179 + 22 -295.531447 0.728E-03 0.657714 0.575E-02 0.014915 0.107E-03 146.6782 + 23 -295.531500 0.700E-03 0.657901 0.554E-02 0.014925 0.103E-03 148.3290 + 24 -295.531656 0.688E-03 0.659135 0.544E-02 0.014944 0.100E-03 151.8844 + 26 -295.531342 0.678E-03 0.656751 0.527E-02 0.014900 0.987E-04 154.0207 + 27 -295.531442 0.647E-03 0.656717 0.498E-02 0.014927 0.949E-04 159.0725 + 28 -295.531420 0.624E-03 0.656536 0.480E-02 0.014926 0.914E-04 162.7360 + 29 -295.531326 0.623E-03 0.655928 0.490E-02 0.014910 0.892E-04 165.9892 + 30 -295.531432 0.601E-03 0.656266 0.469E-02 0.014934 0.876E-04 169.2508 + 31 -295.531577 0.600E-03 0.657671 0.472E-02 0.014948 0.864E-04 170.7187 + 32 -295.531637 0.592E-03 0.658752 0.470E-02 0.014946 0.851E-04 174.6794 + 34 -295.531891 0.581E-03 0.660082 0.445E-02 0.014991 0.863E-04 179.1405 + 35 -295.531851 0.565E-03 0.659490 0.436E-02 0.014991 0.837E-04 180.5165 + 37 -295.531723 0.563E-03 0.658234 0.440E-02 0.014978 0.817E-04 183.2493 + 39 -295.531839 0.568E-03 0.659337 0.453E-02 0.014989 0.806E-04 184.7471 + 40 -295.531858 0.550E-03 0.659457 0.440E-02 0.014992 0.776E-04 186.9095 + 41 -295.531868 0.533E-03 0.659222 0.425E-02 0.014999 0.754E-04 189.7924 + 42 -295.531741 0.535E-03 0.658037 0.432E-02 0.014985 0.750E-04 192.4933 + 43 -295.531864 0.537E-03 0.659188 0.437E-02 0.014998 0.743E-04 194.3008 + 44 -295.531923 0.517E-03 0.659653 0.423E-02 0.015006 0.716E-04 195.6549 + 45 -295.531823 0.515E-03 0.658852 0.421E-02 0.014992 0.712E-04 197.2005 + 47 -295.531984 0.517E-03 0.660601 0.431E-02 0.015005 0.699E-04 200.1009 + 48 -295.531932 0.509E-03 0.660125 0.425E-02 0.015000 0.686E-04 201.5145 + 50 -295.531911 0.504E-03 0.659845 0.423E-02 0.015000 0.675E-04 204.9296 + 52 -295.531941 0.485E-03 0.660359 0.409E-02 0.014999 0.648E-04 207.0757 + 53 -295.531894 0.478E-03 0.660079 0.402E-02 0.014991 0.640E-04 208.0758 + 54 -295.531862 0.470E-03 0.659992 0.394E-02 0.014984 0.632E-04 209.8961 + 55 -295.531774 0.479E-03 0.659445 0.400E-02 0.014969 0.643E-04 212.7016 + 58 -295.531710 0.452E-03 0.658761 0.375E-02 0.014964 0.606E-04 214.4604 + 60 -295.531602 0.458E-03 0.657803 0.380E-02 0.014951 0.610E-04 216.9049 + 62 -295.531884 0.496E-03 0.659777 0.398E-02 0.014993 0.677E-04 218.1797 + 63 -295.531908 0.483E-03 0.659766 0.387E-02 0.015000 0.663E-04 219.9748 + 67 -295.532027 0.459E-03 0.660940 0.371E-02 0.015011 0.626E-04 222.4596 + 69 -295.531970 0.450E-03 0.660586 0.366E-02 0.015002 0.611E-04 225.2536 + 71 -295.531905 0.440E-03 0.660149 0.357E-02 0.014993 0.597E-04 227.6549 + 74 -295.531809 0.427E-03 0.659331 0.346E-02 0.014981 0.579E-04 230.2581 + 75 -295.531822 0.421E-03 0.659403 0.342E-02 0.014983 0.572E-04 231.7315 + 77 -295.531731 0.411E-03 0.658705 0.334E-02 0.014970 0.559E-04 234.0223 + 79 -295.531662 0.404E-03 0.658074 0.329E-02 0.014963 0.547E-04 237.0724 + 81 -295.531644 0.404E-03 0.658106 0.328E-02 0.014958 0.548E-04 238.3972 + 82 -295.531617 0.398E-03 0.657884 0.322E-02 0.014954 0.543E-04 239.9137 + 84 -295.531610 0.396E-03 0.657857 0.320E-02 0.014953 0.538E-04 241.0497 + 86 -295.531556 0.389E-03 0.657256 0.315E-02 0.014950 0.528E-04 243.1852 + 87 -295.531520 0.386E-03 0.656829 0.314E-02 0.014948 0.522E-04 245.2224 + 89 -295.531565 0.379E-03 0.657258 0.308E-02 0.014952 0.514E-04 247.3190 + 91 -295.531572 0.377E-03 0.657326 0.306E-02 0.014953 0.510E-04 248.9089 + 92 -295.531576 0.373E-03 0.657392 0.303E-02 0.014953 0.505E-04 250.0546 + 94 -295.531518 0.357E-03 0.656949 0.290E-02 0.014945 0.484E-04 251.5485 + 96 -295.531556 0.350E-03 0.657425 0.286E-02 0.014947 0.474E-04 253.3327 + 97 -295.531541 0.347E-03 0.657303 0.283E-02 0.014945 0.470E-04 254.4473 + 100 -295.531588 0.339E-03 0.657694 0.276E-02 0.014951 0.460E-04 256.2366 + 103 -295.531706 0.337E-03 0.658562 0.274E-02 0.014969 0.455E-04 258.6629 + 104 -295.531743 0.336E-03 0.658842 0.273E-02 0.014975 0.454E-04 261.0182 + 106 -295.531809 0.333E-03 0.659484 0.272E-02 0.014981 0.449E-04 262.3296 + 107 -295.531803 0.329E-03 0.659314 0.268E-02 0.014983 0.445E-04 263.3398 + 109 -295.531758 0.324E-03 0.659079 0.264E-02 0.014975 0.440E-04 264.7076 + 111 -295.531762 0.319E-03 0.659128 0.259E-02 0.014975 0.432E-04 266.2560 + 113 -295.531792 0.315E-03 0.659386 0.256E-02 0.014979 0.428E-04 267.6008 + 114 -295.531828 0.314E-03 0.659700 0.256E-02 0.014983 0.426E-04 269.2420 + 115 -295.531809 0.312E-03 0.659491 0.254E-02 0.014982 0.423E-04 271.8319 + 120 -295.531740 0.302E-03 0.658984 0.245E-02 0.014971 0.409E-04 273.9657 + 122 -295.531708 0.299E-03 0.658679 0.243E-02 0.014968 0.404E-04 275.3779 + 123 -295.531744 0.298E-03 0.659014 0.243E-02 0.014972 0.403E-04 276.7900 + 124 -295.531721 0.297E-03 0.658825 0.242E-02 0.014969 0.400E-04 278.5818 + 125 -295.531690 0.296E-03 0.658544 0.241E-02 0.014966 0.399E-04 280.3148 + 126 -295.531675 0.292E-03 0.658479 0.238E-02 0.014963 0.393E-04 281.7930 + 128 -295.531648 0.288E-03 0.658239 0.235E-02 0.014960 0.388E-04 283.6001 + 131 -295.531689 0.286E-03 0.658590 0.234E-02 0.014966 0.385E-04 284.8635 + 134 -295.531732 0.293E-03 0.658704 0.237E-02 0.014976 0.397E-04 286.3771 + 135 -295.531726 0.291E-03 0.658691 0.235E-02 0.014974 0.394E-04 287.7988 + 137 -295.531715 0.288E-03 0.658649 0.232E-02 0.014972 0.390E-04 289.7240 + 138 -295.531689 0.287E-03 0.658419 0.231E-02 0.014969 0.388E-04 290.9264 + 141 -295.531664 0.284E-03 0.658221 0.229E-02 0.014965 0.384E-04 292.7362 + 143 -295.531712 0.283E-03 0.658616 0.228E-02 0.014972 0.383E-04 295.1725 + 145 -295.531708 0.284E-03 0.658585 0.228E-02 0.014971 0.384E-04 296.2745 + 146 -295.531703 0.282E-03 0.658496 0.226E-02 0.014971 0.381E-04 297.5174 + 147 -295.531739 0.282E-03 0.658742 0.226E-02 0.014977 0.382E-04 298.7752 + 149 -295.531748 0.279E-03 0.658735 0.223E-02 0.014979 0.379E-04 300.6904 + 152 -295.531761 0.275E-03 0.658854 0.221E-02 0.014980 0.373E-04 303.1009 + 153 -295.531754 0.273E-03 0.658687 0.220E-02 0.014981 0.369E-04 304.5580 + 154 -295.531769 0.272E-03 0.658792 0.219E-02 0.014984 0.368E-04 305.7860 + 155 -295.531747 0.271E-03 0.658635 0.218E-02 0.014980 0.367E-04 307.7145 + 158 -295.531714 0.270E-03 0.658369 0.216E-02 0.014976 0.366E-04 309.1353 + 160 -295.531748 0.268E-03 0.658670 0.215E-02 0.014980 0.363E-04 311.0319 + 162 -295.531757 0.265E-03 0.658734 0.213E-02 0.014981 0.358E-04 312.3355 + 163 -295.531748 0.264E-03 0.658631 0.212E-02 0.014980 0.356E-04 313.6361 + 167 -295.531685 0.264E-03 0.658151 0.213E-02 0.014972 0.356E-04 316.2345 + 169 -295.531733 0.264E-03 0.658518 0.213E-02 0.014978 0.354E-04 317.7935 + 170 -295.531717 0.263E-03 0.658416 0.212E-02 0.014976 0.353E-04 318.8311 + 171 -295.531768 0.262E-03 0.658786 0.211E-02 0.014983 0.352E-04 320.1099 + 172 -295.531788 0.261E-03 0.658959 0.211E-02 0.014986 0.351E-04 321.2116 + 174 -295.531789 0.259E-03 0.658971 0.209E-02 0.014986 0.347E-04 322.7933 + 175 -295.531783 0.257E-03 0.658882 0.208E-02 0.014985 0.345E-04 324.2866 + 177 -295.531812 0.255E-03 0.659136 0.206E-02 0.014989 0.342E-04 325.5442 + 181 -295.531751 0.259E-03 0.658618 0.209E-02 0.014981 0.347E-04 327.6366 + 182 -295.531764 0.258E-03 0.658705 0.208E-02 0.014983 0.346E-04 329.4027 + 186 -295.531749 0.253E-03 0.658536 0.204E-02 0.014982 0.339E-04 330.7416 + 188 -295.531783 0.252E-03 0.658762 0.203E-02 0.014987 0.338E-04 332.6684 + 191 -295.531758 0.249E-03 0.658559 0.200E-02 0.014984 0.333E-04 335.0398 + 193 -295.531745 0.247E-03 0.658496 0.198E-02 0.014982 0.331E-04 336.2984 + 195 -295.531729 0.245E-03 0.658398 0.197E-02 0.014979 0.328E-04 337.5900 + 198 -295.531733 0.242E-03 0.658503 0.195E-02 0.014979 0.325E-04 339.7062 + 201 -295.531741 0.239E-03 0.658552 0.192E-02 0.014980 0.321E-04 340.9407 + 205 -295.531722 0.236E-03 0.658413 0.190E-02 0.014977 0.317E-04 342.9770 + 208 -295.531669 0.237E-03 0.657951 0.190E-02 0.014971 0.321E-04 344.5876 + 212 -295.531763 0.243E-03 0.658613 0.192E-02 0.014985 0.330E-04 346.1246 + 215 -295.531770 0.240E-03 0.658685 0.190E-02 0.014986 0.327E-04 348.3213 + 217 -295.531757 0.238E-03 0.658645 0.189E-02 0.014983 0.324E-04 349.6487 + 220 -295.531754 0.235E-03 0.658614 0.186E-02 0.014983 0.320E-04 351.2336 + 223 -295.531752 0.230E-03 0.658640 0.181E-02 0.014982 0.315E-04 352.7433 + 224 -295.531792 0.232E-03 0.658916 0.183E-02 0.014988 0.319E-04 354.0683 + 227 -295.531846 0.238E-03 0.659266 0.185E-02 0.014996 0.328E-04 355.3540 + 228 -295.531826 0.237E-03 0.659114 0.185E-02 0.014993 0.328E-04 356.5554 + 231 -295.531865 0.236E-03 0.659371 0.184E-02 0.014999 0.326E-04 358.3111 + 232 -295.531865 0.235E-03 0.659396 0.184E-02 0.014999 0.325E-04 360.1151 + 236 -295.531816 0.222E-03 0.659019 0.173E-02 0.014992 0.307E-04 361.1430 + 241 -295.531803 0.218E-03 0.658882 0.170E-02 0.014991 0.301E-04 362.4542 + 242 -295.531835 0.219E-03 0.659140 0.171E-02 0.014995 0.302E-04 363.6546 + 245 -295.531859 0.218E-03 0.659334 0.170E-02 0.014998 0.301E-04 364.9227 + 247 -295.531894 0.217E-03 0.659573 0.169E-02 0.015003 0.300E-04 366.1651 + 250 -295.531897 0.215E-03 0.659572 0.167E-02 0.015004 0.298E-04 367.3529 + 251 -295.531896 0.214E-03 0.659569 0.167E-02 0.015004 0.297E-04 368.6038 + 254 -295.531851 0.213E-03 0.659229 0.166E-02 0.014998 0.295E-04 370.3461 + 257 -295.531854 0.211E-03 0.659283 0.164E-02 0.014998 0.292E-04 371.5924 + 259 -295.531875 0.211E-03 0.659473 0.165E-02 0.015000 0.291E-04 373.4804 + 263 -295.531837 0.210E-03 0.659135 0.164E-02 0.014996 0.289E-04 376.2324 + 266 -295.531807 0.210E-03 0.658869 0.164E-02 0.014993 0.289E-04 377.2916 + 268 -295.531793 0.208E-03 0.658737 0.163E-02 0.014991 0.287E-04 378.3975 + 270 -295.531796 0.207E-03 0.658750 0.162E-02 0.014992 0.285E-04 379.6317 + 272 -295.531813 0.206E-03 0.658845 0.161E-02 0.014994 0.284E-04 380.8148 + 275 -295.531813 0.205E-03 0.658847 0.160E-02 0.014994 0.283E-04 382.1006 + 278 -295.531850 0.204E-03 0.659126 0.159E-02 0.015000 0.281E-04 383.1046 + 280 -295.531890 0.205E-03 0.659406 0.159E-02 0.015005 0.283E-04 384.4427 + 284 -295.531907 0.199E-03 0.659506 0.155E-02 0.015008 0.276E-04 386.6528 + 287 -295.531867 0.199E-03 0.659197 0.154E-02 0.015003 0.275E-04 387.8324 + 291 -295.531882 0.196E-03 0.659351 0.152E-02 0.015004 0.272E-04 389.1358 + 293 -295.531884 0.195E-03 0.659364 0.152E-02 0.015004 0.271E-04 390.4968 + 296 -295.531870 0.194E-03 0.659270 0.151E-02 0.015002 0.269E-04 391.8499 + 299 -295.531903 0.193E-03 0.659519 0.150E-02 0.015007 0.268E-04 393.7580 + 302 -295.531929 0.190E-03 0.659739 0.147E-02 0.015010 0.263E-04 395.0756 + 305 -295.531930 0.188E-03 0.659780 0.146E-02 0.015009 0.261E-04 396.4786 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.501062875202707E-002 + ------- + +.. >>>>> [ RES MEM : 7.789509 GB ] [ VIRT MEM : 18.188568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.232483 s ] [ CPU TIME: 90407.875507 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.789509 GB ] [ VIRT MEM : 18.188568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1366.239362 s ] [ CPU TIME: 90407.882301 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9210496248963013 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.43565477 +# PT2 -0.09628502 0.00018805 +# rPT2 -0.09486110 0.00018527 +# +# E+PT2 -295.53193979 0.00018805 +# E+rPT2 -295.53051587 0.00018527 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 5.375839308875142E-003 + E = -295.435654769291 + Variance = 0.659867087978767 +/- 1.457928354070509E-003 + PT norm = 0.122517871153669 +/- 1.064032138359761E-004 + PT2 = -9.628502131603255E-002 +/- 1.880489967481747E-004 + rPT2 = -9.486109661178289E-002 +/- 1.852680074684382E-004 + E+PT2 = -295.531939790607 +/- 1.880489967481747E-004 + E+rPT2 = -295.530515865903 +/- 1.852680074684382E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.73749739820 + Vee = 312.293061599561 + Vecp = 0.000000000000000E+000 + T = 295.151106646327 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1076 -295.56936864 + -0.1229 -295.56637512 + -0.1404 -295.56693468 + -0.1627 -295.56607622 + -0.1908 -295.56501446 + -0.2242 -295.56420559 + -0.2647 -295.56291154 + =========== =================== + +* Number of unique alpha determinants 71080 +* Number of unique beta determinants 71080 + +.. >>>>> [ RES MEM : 4.771488 GB ] [ VIRT MEM : 14.737118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1468.668412 s ] [ CPU TIME: 90688.697376 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) 1.291206542402506 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4356547693 0.005376 0.284E-02 + 1 -295.4515119400 0.005158 0.254E-03 + 2 -295.4518264421 0.005200 0.171E-04 + 3 -295.4518750677 0.005270 0.314E-05 + 4 -295.4518861359 0.005308 0.607E-06 + 5 -295.4518884028 0.005323 0.110E-06 + 6 -295.4518887920 0.005331 0.185E-07 + 7 -295.4518888557 0.005335 0.298E-08 + 8 -295.4518888657 0.005337 0.492E-09 + 9 -295.4518888674 0.005338 0.893E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.401157 GB ] [ VIRT MEM : 15.514328 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2506.604453 s ] [ CPU TIME: 92406.652652 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.766357 GB ] [ VIRT MEM : 14.731602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2506.663248 s ] [ CPU TIME: 92414.174883 s ] <<<<< .. + +* Energy of state 1 -295.4518888673538 +* S^2 of state 1 0.5338213522090567E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.755413 GB ] [ VIRT MEM : 14.731602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2512.362084 s ] [ CPU TIME: 92579.755040 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.751869 GB ] [ VIRT MEM : 14.714096 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2512.774496 s ] [ CPU TIME: 92631.526316 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -295.4518888673538 + +.. >>>>> [ RES MEM : 4.826530 GB ] [ VIRT MEM : 14.789295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2512.989239 s ] [ CPU TIME: 92659.004496 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.826530 GB ] [ VIRT MEM : 14.789295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2512.997625 s ] [ CPU TIME: 92660.079772 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 +* Number of tasks 722483 +* Number of fragmented tasks 7029 +* Number of threads for PT2 128 +* Memory (Gb) 12.58426653094590 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.536016 0.350E-03 0.600195 0.288E-02 0.012591 0.111E-03 138.9277 + 4 -295.535695 0.437E-03 0.593476 0.750E-02 0.012608 0.679E-04 161.7743 + 5 -295.534429 0.138E-02 0.582987 0.125E-01 0.012454 0.174E-03 182.1139 + 6 -295.534775 0.118E-02 0.587572 0.111E-01 0.012466 0.141E-03 201.3368 + 7 -295.535141 0.106E-02 0.589842 0.962E-02 0.012524 0.133E-03 211.5980 + 8 -295.535451 0.969E-03 0.590395 0.819E-02 0.012597 0.136E-03 230.0547 + 9 -295.535467 0.859E-03 0.590562 0.728E-02 0.012597 0.121E-03 243.1428 + 10 -295.535594 0.772E-03 0.591276 0.653E-02 0.012619 0.111E-03 248.6508 + 11 -295.535440 0.711E-03 0.589122 0.624E-02 0.012613 0.101E-03 252.8121 + 12 -295.535637 0.687E-03 0.591107 0.598E-02 0.012629 0.955E-04 261.0873 + 13 -295.536001 0.728E-03 0.594233 0.645E-02 0.012673 0.963E-04 265.1894 + 14 -295.536815 0.106E-02 0.600428 0.828E-02 0.012786 0.150E-03 272.8872 + 15 -295.537180 0.106E-02 0.603678 0.841E-02 0.012832 0.150E-03 277.8990 + 17 -295.537079 0.933E-03 0.602701 0.731E-02 0.012826 0.133E-03 282.4445 + 18 -295.537279 0.889E-03 0.604388 0.694E-02 0.012849 0.126E-03 287.8615 + 19 -295.536999 0.886E-03 0.602076 0.696E-02 0.012814 0.124E-03 297.4442 + 20 -295.536746 0.873E-03 0.599322 0.700E-02 0.012795 0.121E-03 306.4744 + 21 -295.537168 0.933E-03 0.602573 0.742E-02 0.012856 0.130E-03 308.1419 + 22 -295.537124 0.898E-03 0.602699 0.712E-02 0.012839 0.126E-03 313.0156 + 23 -295.536963 0.873E-03 0.601236 0.696E-02 0.012821 0.122E-03 315.9222 + 24 -295.536963 0.843E-03 0.601172 0.673E-02 0.012820 0.118E-03 321.5177 + 25 -295.537377 0.911E-03 0.604360 0.721E-02 0.012874 0.125E-03 325.0360 + 26 -295.537350 0.875E-03 0.604036 0.693E-02 0.012873 0.120E-03 327.2696 + 27 -295.537043 0.911E-03 0.601525 0.744E-02 0.012833 0.121E-03 337.8212 + 28 -295.537122 0.882E-03 0.602191 0.720E-02 0.012842 0.117E-03 345.6947 + 29 -295.537123 0.863E-03 0.602333 0.695E-02 0.012840 0.116E-03 354.1836 + 30 -295.536869 0.854E-03 0.600274 0.682E-02 0.012808 0.115E-03 359.9340 + 31 -295.536680 0.847E-03 0.598812 0.676E-02 0.012783 0.114E-03 363.9228 + 32 -295.536503 0.839E-03 0.597661 0.664E-02 0.012755 0.114E-03 369.3121 + 33 -295.536486 0.805E-03 0.597538 0.631E-02 0.012753 0.110E-03 373.9346 + 34 -295.536437 0.782E-03 0.597160 0.613E-02 0.012747 0.107E-03 377.3590 + 35 -295.536268 0.778E-03 0.595735 0.613E-02 0.012726 0.106E-03 380.3352 + 36 -295.536298 0.752E-03 0.595834 0.591E-02 0.012731 0.103E-03 383.1783 + 37 -295.536421 0.742E-03 0.596740 0.582E-02 0.012748 0.102E-03 384.9346 + 38 -295.536563 0.740E-03 0.597809 0.582E-02 0.012767 0.101E-03 386.6827 + 39 -295.536670 0.729E-03 0.599084 0.581E-02 0.012774 0.985E-04 389.4818 + 40 -295.536792 0.733E-03 0.600017 0.583E-02 0.012791 0.987E-04 393.0839 + 41 -295.536667 0.726E-03 0.599015 0.578E-02 0.012774 0.977E-04 397.8390 + 42 -295.536775 0.717E-03 0.599750 0.568E-02 0.012790 0.966E-04 401.9050 + 43 -295.536925 0.727E-03 0.601234 0.588E-02 0.012805 0.964E-04 407.1731 + 44 -295.537105 0.733E-03 0.602758 0.594E-02 0.012826 0.965E-04 408.3112 + 45 -295.537179 0.719E-03 0.603054 0.576E-02 0.012842 0.957E-04 410.4157 + 46 -295.537070 0.711E-03 0.602180 0.570E-02 0.012828 0.947E-04 413.2948 + 47 -295.537068 0.696E-03 0.602303 0.558E-02 0.012824 0.927E-04 415.4222 + 48 -295.536907 0.687E-03 0.601120 0.548E-02 0.012802 0.918E-04 418.5669 + 49 -295.536781 0.683E-03 0.600039 0.544E-02 0.012787 0.914E-04 420.2863 + 50 -295.536677 0.677E-03 0.598972 0.544E-02 0.012779 0.900E-04 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0.593862 0.141E-02 0.012681 0.230E-04 843.5538 + 392 -295.536023 0.173E-03 0.594096 0.140E-02 0.012685 0.229E-04 845.3382 + 394 -295.536025 0.172E-03 0.594124 0.139E-02 0.012685 0.228E-04 847.2171 + 395 -295.536043 0.172E-03 0.594319 0.141E-02 0.012687 0.228E-04 848.7102 + 398 -295.536028 0.171E-03 0.594205 0.140E-02 0.012685 0.227E-04 849.9528 + 401 -295.536049 0.173E-03 0.594355 0.141E-02 0.012688 0.229E-04 852.1342 + 403 -295.536040 0.170E-03 0.594267 0.138E-02 0.012687 0.225E-04 853.4587 + 404 -295.536034 0.170E-03 0.594226 0.138E-02 0.012686 0.225E-04 854.5898 + 406 -295.536051 0.169E-03 0.594390 0.138E-02 0.012688 0.224E-04 857.3634 + 411 -295.536036 0.168E-03 0.594275 0.137E-02 0.012686 0.222E-04 859.2763 + 412 -295.536032 0.167E-03 0.594228 0.136E-02 0.012686 0.221E-04 860.3247 + 413 -295.536016 0.168E-03 0.594106 0.137E-02 0.012683 0.222E-04 861.4138 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.268200301868792E-002 + ------- + +.. >>>>> [ RES MEM : 3.917793 GB ] [ VIRT MEM : 13.898602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3378.118871 s ] [ CPU TIME: 202549.235301 s ] <<<<< .. + +* Number of generators 655358 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.917793 GB ] [ VIRT MEM : 13.898602 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3378.131169 s ] [ CPU TIME: 202549.247475 s ] <<<<< .. + +* Number of selectors 655358 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9311236654659040 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.45188887 +# PT2 -0.08411574 0.00016658 +# rPT2 -0.08306234 0.00016449 +# +# E+PT2 -295.53600461 0.00016658 +# E+rPT2 -295.53495121 0.00016449 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 5.338213522090567E-003 + E = -295.451888867354 + Variance = 0.594003141748112 +/- 1.357081263701548E-003 + PT norm = 0.112614399695101 +/- 9.793185743104463E-005 + PT2 = -8.411574069641682E-002 +/- 1.665762067987881E-004 + rPT2 = -8.306234380158582E-002 +/- 1.644901423173748E-004 + E+PT2 = -295.536004608050 +/- 1.665762067987881E-004 + E+rPT2 = -295.534951211155 +/- 1.644901423173748E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.75234294491 + Vee = 312.263377432328 + Vecp = 0.000000000000000E+000 + T = 295.179402262213 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0949 -295.56617571 + -0.1076 -295.56771696 + -0.1229 -295.56660661 + -0.1404 -295.56690151 + -0.1627 -295.56629123 + -0.1908 -295.56541787 + -0.2242 -295.56467260 + =========== =================== + +* Number of unique alpha determinants 119624 +* Number of unique beta determinants 119599 + +.. >>>>> [ RES MEM : 3.992016 GB ] [ VIRT MEM : 14.022175 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3665.346564 s ] [ CPU TIME: 203175.063602 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) 2.463979545980692 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4518888674 0.005338 0.249E-02 + 1 -295.4664262357 0.004965 0.268E-03 + 2 -295.4667297855 0.004999 0.202E-04 + 3 -295.4667823148 0.005019 0.324E-05 + 4 -295.4667940640 0.005034 0.749E-06 + 5 -295.4667969812 0.005028 0.155E-06 + 6 -295.4667975559 0.005026 0.318E-07 + 7 -295.4667976693 0.005026 0.570E-08 + 8 -295.4667976893 0.005026 0.915E-09 + 9 -295.4667976926 0.005026 0.157E-09 + 10 -295.4667976931 0.005027 0.266E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.527946 GB ] [ VIRT MEM : 15.787617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6801.265926 s ] [ CPU TIME: 207670.729679 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.199902 GB ] [ VIRT MEM : 14.223640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6801.383381 s ] [ CPU TIME: 207685.760353 s ] <<<<< .. + +* Energy of state 1 -295.4667976931220 +* S^2 of state 1 0.5026689247100403E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.185654 GB ] [ VIRT MEM : 14.223640 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6811.664821 s ] [ CPU TIME: 207839.963374 s ] <<<<< .. + +* Number of generators 1310717 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.939396 GB ] [ VIRT MEM : 13.966496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6812.468784 s ] [ CPU TIME: 207920.305733 s ] <<<<< .. + +* Number of selectors 1310717 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -295.4667976931220 + +.. >>>>> [ RES MEM : 4.135071 GB ] [ VIRT MEM : 14.162796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6812.996548 s ] [ CPU TIME: 207978.355810 s ] <<<<< .. + +* Number of generators 1310717 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.135071 GB ] [ VIRT MEM : 14.162796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6813.016118 s ] [ CPU TIME: 207978.375258 s ] <<<<< .. + +* Number of selectors 1310717 +* pt2_n_tasks_max 132 +* Number of tasks 1425026 +* Number of fragmented tasks 7692 +* Number of threads for PT2 128 +* Memory (Gb) 25.16010342013091 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.541277 0.131E-02 0.542799 0.114E-01 0.010848 0.183E-03 363.8452 + 4 -295.540092 0.159E-02 0.530568 0.156E-01 0.010753 0.164E-03 428.9991 + 5 -295.539234 0.151E-02 0.523469 0.139E-01 0.010639 0.177E-03 483.9463 + 6 -295.540732 0.199E-02 0.537931 0.189E-01 0.010795 0.218E-03 535.2347 + 7 -295.540937 0.169E-02 0.538462 0.159E-01 0.010841 0.189E-03 566.9418 + 8 -295.540603 0.149E-02 0.536252 0.136E-01 0.010792 0.173E-03 616.1184 + 9 -295.540167 0.138E-02 0.532218 0.127E-01 0.010748 0.158E-03 657.8984 + 10 -295.539602 0.136E-02 0.527601 0.123E-01 0.010676 0.158E-03 665.8586 + 11 -295.539776 0.123E-02 0.528264 0.110E-01 0.010715 0.147E-03 672.9897 + 12 -295.540328 0.125E-02 0.532534 0.111E-01 0.010786 0.148E-03 690.6704 + 13 -295.540166 0.116E-02 0.531707 0.103E-01 0.010757 0.138E-03 700.6984 + 14 -295.540774 0.124E-02 0.536059 0.104E-01 0.010840 0.155E-03 722.6547 + 15 -295.541009 0.118E-02 0.538983 0.101E-01 0.010853 0.145E-03 734.5595 + 16 -295.540715 0.115E-02 0.536592 0.985E-02 0.010816 0.141E-03 740.3474 + 17 -295.540509 0.109E-02 0.535264 0.938E-02 0.010782 0.135E-03 747.7982 + 18 -295.540581 0.103E-02 0.535940 0.881E-02 0.010789 0.127E-03 759.9525 + 19 -295.540307 0.101E-02 0.534591 0.844E-02 0.010741 0.130E-03 783.3969 + 20 -295.540056 0.995E-03 0.532724 0.822E-02 0.010704 0.129E-03 811.3938 + 21 -295.540372 0.998E-03 0.535011 0.815E-02 0.010749 0.130E-03 816.6532 + 22 -295.540317 0.961E-03 0.534529 0.782E-02 0.010743 0.126E-03 825.3898 + 23 -295.540477 0.932E-03 0.535495 0.754E-02 0.010769 0.123E-03 833.2109 + 24 -295.540219 0.930E-03 0.533283 0.757E-02 0.010739 0.121E-03 848.0024 + 25 -295.540148 0.894E-03 0.532560 0.729E-02 0.010732 0.116E-03 856.6748 + 26 -295.539974 0.856E-03 0.531682 0.690E-02 0.010704 0.113E-03 862.7372 + 27 -295.539935 0.824E-03 0.531338 0.665E-02 0.010701 0.109E-03 885.5448 + 28 -295.540168 0.828E-03 0.532971 0.661E-02 0.010733 0.110E-03 907.2428 + 29 -295.540415 0.844E-03 0.535332 0.675E-02 0.010757 0.111E-03 922.8775 + 30 -295.540592 0.838E-03 0.536964 0.672E-02 0.010776 0.109E-03 939.6310 + 31 -295.540461 0.812E-03 0.535719 0.644E-02 0.010762 0.107E-03 945.4918 + 32 -295.540496 0.785E-03 0.535875 0.626E-02 0.010767 0.103E-03 960.4144 + 33 -295.540714 0.792E-03 0.537544 0.629E-02 0.010797 0.104E-03 964.2541 + 34 -295.540917 0.795E-03 0.539048 0.629E-02 0.010826 0.105E-03 976.3699 + 35 -295.541290 0.856E-03 0.542149 0.679E-02 0.010873 0.113E-03 985.0727 + 36 -295.541230 0.833E-03 0.541459 0.664E-02 0.010868 0.110E-03 990.7458 + 37 -295.541215 0.811E-03 0.541546 0.646E-02 0.010863 0.107E-03 996.2772 + 38 -295.541177 0.790E-03 0.541145 0.630E-02 0.010859 0.104E-03 1000.1482 + 39 -295.541244 0.782E-03 0.541944 0.626E-02 0.010863 0.103E-03 1006.3497 + 40 -295.541103 0.775E-03 0.540900 0.619E-02 0.010842 0.102E-03 1011.8747 + 41 -295.541022 0.759E-03 0.540416 0.606E-02 0.010828 0.100E-03 1021.3318 + 42 -295.541039 0.740E-03 0.540861 0.593E-02 0.010826 0.978E-04 1033.0561 + 43 -295.540956 0.728E-03 0.540015 0.585E-02 0.010818 0.958E-04 1040.9884 + 44 -295.540983 0.703E-03 0.540480 0.562E-02 0.010816 0.934E-04 1042.7274 + 45 -295.540925 0.689E-03 0.539845 0.552E-02 0.010811 0.915E-04 1049.8367 + 46 -295.540913 0.674E-03 0.539963 0.540E-02 0.010806 0.897E-04 1051.3843 + 47 -295.540951 0.661E-03 0.540138 0.529E-02 0.010812 0.880E-04 1060.7829 + 48 -295.540988 0.653E-03 0.540852 0.525E-02 0.010811 0.869E-04 1065.7714 + 49 -295.540976 0.630E-03 0.540474 0.508E-02 0.010814 0.836E-04 1071.4055 + 50 -295.540903 0.622E-03 0.540040 0.499E-02 0.010802 0.829E-04 1079.0274 + 51 -295.540864 0.612E-03 0.539520 0.496E-02 0.010801 0.811E-04 1085.8011 + 52 -295.540821 0.602E-03 0.539158 0.488E-02 0.010795 0.797E-04 1088.8230 + 53 -295.540806 0.591E-03 0.538921 0.479E-02 0.010795 0.781E-04 1091.9508 + 54 -295.540813 0.580E-03 0.538824 0.470E-02 0.010799 0.768E-04 1098.1136 + 55 -295.540927 0.572E-03 0.539853 0.460E-02 0.010812 0.765E-04 1103.3381 + 56 -295.540921 0.561E-03 0.539901 0.452E-02 0.010809 0.752E-04 1105.8123 + 58 -295.540937 0.539E-03 0.540038 0.435E-02 0.010812 0.722E-04 1112.8155 + 59 -295.540990 0.532E-03 0.540433 0.429E-02 0.010819 0.712E-04 1114.8045 + 60 -295.541002 0.524E-03 0.540402 0.422E-02 0.010822 0.701E-04 1119.1954 + 61 -295.540856 0.531E-03 0.538878 0.428E-02 0.010809 0.712E-04 1121.2537 + 62 -295.540824 0.524E-03 0.538644 0.422E-02 0.010804 0.702E-04 1125.7069 + 63 -295.540857 0.516E-03 0.539120 0.418E-02 0.010804 0.691E-04 1136.6993 + 67 -295.540531 0.516E-03 0.536541 0.416E-02 0.010761 0.691E-04 1140.3716 + 68 -295.540440 0.516E-03 0.535759 0.417E-02 0.010750 0.689E-04 1145.6541 + 69 -295.540412 0.509E-03 0.535424 0.412E-02 0.010748 0.679E-04 1150.5622 + 70 -295.540506 0.511E-03 0.535976 0.410E-02 0.010763 0.686E-04 1154.0502 + 71 -295.540477 0.504E-03 0.535662 0.405E-02 0.010761 0.677E-04 1159.3764 + 72 -295.540521 0.496E-03 0.536085 0.398E-02 0.010765 0.667E-04 1160.5504 + 73 -295.540525 0.489E-03 0.536235 0.393E-02 0.010764 0.658E-04 1163.8559 + 74 -295.540539 0.482E-03 0.536376 0.388E-02 0.010765 0.649E-04 1170.8099 + 75 -295.540576 0.477E-03 0.536600 0.383E-02 0.010771 0.643E-04 1173.3035 + 76 -295.540625 0.474E-03 0.537001 0.380E-02 0.010777 0.637E-04 1176.8865 + 77 -295.540565 0.471E-03 0.536703 0.376E-02 0.010768 0.636E-04 1184.7435 + 78 -295.540584 0.466E-03 0.536890 0.372E-02 0.010769 0.628E-04 1190.7832 + 80 -295.540571 0.454E-03 0.536957 0.363E-02 0.010766 0.613E-04 1198.2226 + 81 -295.540542 0.446E-03 0.536713 0.354E-02 0.010762 0.605E-04 1201.4352 + 82 -295.540469 0.446E-03 0.536077 0.356E-02 0.010753 0.605E-04 1206.7392 + 83 -295.540398 0.447E-03 0.535451 0.357E-02 0.010744 0.604E-04 1207.7413 + 84 -295.540380 0.442E-03 0.535291 0.353E-02 0.010743 0.597E-04 1214.4678 + 85 -295.540495 0.451E-03 0.536015 0.356E-02 0.010761 0.616E-04 1217.9661 + 86 -295.540595 0.457E-03 0.536735 0.360E-02 0.010774 0.625E-04 1225.1559 + 87 -295.540618 0.447E-03 0.536714 0.350E-02 0.010780 0.615E-04 1230.4775 + 89 -295.540640 0.440E-03 0.536846 0.344E-02 0.010784 0.608E-04 1234.8252 + 91 -295.540626 0.435E-03 0.536624 0.339E-02 0.010784 0.601E-04 1242.6364 + 92 -295.540650 0.431E-03 0.536692 0.336E-02 0.010789 0.597E-04 1246.5512 + 93 -295.540638 0.426E-03 0.536533 0.332E-02 0.010789 0.590E-04 1251.4912 + 94 -295.540575 0.428E-03 0.535958 0.334E-02 0.010782 0.591E-04 1253.1101 + 95 -295.540574 0.424E-03 0.535925 0.331E-02 0.010782 0.585E-04 1255.5802 + 96 -295.540513 0.424E-03 0.535508 0.330E-02 0.010773 0.586E-04 1258.8665 + 97 -295.540583 0.425E-03 0.536141 0.333E-02 0.010780 0.585E-04 1263.7338 + 98 -295.540632 0.424E-03 0.536770 0.335E-02 0.010783 0.580E-04 1266.6797 + 100 -295.540701 0.418E-03 0.537424 0.332E-02 0.010791 0.571E-04 1269.2385 + 101 -295.540687 0.412E-03 0.537404 0.326E-02 0.010787 0.565E-04 1271.5639 + 103 -295.540625 0.411E-03 0.536965 0.325E-02 0.010778 0.563E-04 1279.5537 + 104 -295.540641 0.408E-03 0.537011 0.322E-02 0.010781 0.559E-04 1286.3733 + 105 -295.540619 0.404E-03 0.536725 0.320E-02 0.010780 0.553E-04 1291.4117 + 107 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392 -295.540243 0.187E-03 0.533549 0.152E-02 0.010731 0.250E-04 1952.1612 + 393 -295.540231 0.187E-03 0.533447 0.151E-02 0.010730 0.250E-04 1954.7512 + 394 -295.540239 0.187E-03 0.533484 0.151E-02 0.010731 0.249E-04 1956.9636 + 395 -295.540241 0.186E-03 0.533498 0.151E-02 0.010731 0.249E-04 1959.7680 + 398 -295.540242 0.185E-03 0.533496 0.150E-02 0.010732 0.247E-04 1964.8260 + 401 -295.540264 0.185E-03 0.533622 0.150E-02 0.010735 0.248E-04 1966.1114 + 402 -295.540253 0.185E-03 0.533523 0.150E-02 0.010734 0.248E-04 1967.8999 + 403 -295.540262 0.185E-03 0.533578 0.149E-02 0.010735 0.248E-04 1970.4927 + 405 -295.540272 0.181E-03 0.533670 0.147E-02 0.010736 0.243E-04 1972.6060 + 406 -295.540269 0.181E-03 0.533643 0.146E-02 0.010736 0.243E-04 1975.4755 + 409 -295.540260 0.180E-03 0.533561 0.145E-02 0.010735 0.241E-04 1977.8060 + 410 -295.540250 0.180E-03 0.533483 0.145E-02 0.010734 0.241E-04 1980.0310 + 411 -295.540246 0.179E-03 0.533461 0.145E-02 0.010733 0.240E-04 1983.3740 + 413 -295.540248 0.178E-03 0.533499 0.144E-02 0.010733 0.239E-04 1987.8644 + 417 -295.540235 0.177E-03 0.533395 0.143E-02 0.010732 0.238E-04 1988.9819 + 420 -295.540233 0.176E-03 0.533414 0.142E-02 0.010731 0.236E-04 1991.4187 + 421 -295.540234 0.176E-03 0.533450 0.142E-02 0.010730 0.236E-04 1994.3382 + 422 -295.540235 0.175E-03 0.533446 0.141E-02 0.010731 0.235E-04 1996.5025 + 423 -295.540228 0.175E-03 0.533385 0.141E-02 0.010730 0.235E-04 1998.6856 + 425 -295.540235 0.174E-03 0.533456 0.141E-02 0.010731 0.234E-04 2000.3505 + 427 -295.540208 0.174E-03 0.533274 0.141E-02 0.010727 0.234E-04 2001.8449 + 428 -295.540203 0.174E-03 0.533229 0.140E-02 0.010726 0.234E-04 2003.7291 + 430 -295.540186 0.174E-03 0.533071 0.140E-02 0.010724 0.233E-04 2007.6336 + 432 -295.540246 0.171E-03 0.533532 0.138E-02 0.010732 0.230E-04 2009.7646 + 433 -295.540250 0.171E-03 0.533574 0.138E-02 0.010733 0.229E-04 2011.5433 + 436 -295.540265 0.170E-03 0.533656 0.137E-02 0.010735 0.229E-04 2012.9477 + 438 -295.540258 0.170E-03 0.533614 0.137E-02 0.010734 0.228E-04 2016.4375 + 439 -295.540260 0.169E-03 0.533633 0.137E-02 0.010734 0.228E-04 2017.4827 + 441 -295.540264 0.168E-03 0.533708 0.136E-02 0.010734 0.227E-04 2019.8269 + 442 -295.540270 0.168E-03 0.533761 0.136E-02 0.010735 0.226E-04 2023.1343 + 446 -295.540264 0.167E-03 0.533679 0.135E-02 0.010735 0.225E-04 2026.1850 + 449 -295.540289 0.168E-03 0.533865 0.135E-02 0.010738 0.226E-04 2027.5777 + 451 -295.540295 0.167E-03 0.533903 0.135E-02 0.010739 0.225E-04 2028.8553 + 452 -295.540282 0.167E-03 0.533803 0.135E-02 0.010737 0.226E-04 2031.0796 + 453 -295.540287 0.167E-03 0.533817 0.135E-02 0.010738 0.225E-04 2032.3941 + 454 -295.540298 0.167E-03 0.533917 0.135E-02 0.010740 0.225E-04 2034.2188 + 455 -295.540298 0.167E-03 0.533904 0.134E-02 0.010740 0.225E-04 2036.4847 + 456 -295.540299 0.166E-03 0.533934 0.134E-02 0.010740 0.224E-04 2038.0277 + 459 -295.540300 0.165E-03 0.533931 0.133E-02 0.010740 0.223E-04 2040.0597 + 460 -295.540295 0.165E-03 0.533871 0.133E-02 0.010740 0.223E-04 2041.3778 + 462 -295.540293 0.164E-03 0.533882 0.133E-02 0.010739 0.222E-04 2042.9123 + 463 -295.540282 0.164E-03 0.533792 0.133E-02 0.010738 0.222E-04 2044.5036 + 466 -295.540285 0.164E-03 0.533783 0.132E-02 0.010738 0.221E-04 2045.6212 + 467 -295.540273 0.164E-03 0.533686 0.132E-02 0.010737 0.221E-04 2047.1709 + 468 -295.540269 0.163E-03 0.533615 0.132E-02 0.010737 0.218E-04 2049.8822 + 471 -295.540259 0.162E-03 0.533526 0.131E-02 0.010736 0.218E-04 2051.0273 + 473 -295.540251 0.162E-03 0.533463 0.131E-02 0.010735 0.217E-04 2053.1090 + 474 -295.540247 0.161E-03 0.533411 0.131E-02 0.010735 0.216E-04 2054.7449 + 475 -295.540252 0.161E-03 0.533466 0.131E-02 0.010735 0.216E-04 2057.3424 + 479 -295.540246 0.160E-03 0.533414 0.130E-02 0.010735 0.215E-04 2059.9941 + 480 -295.540230 0.161E-03 0.533294 0.130E-02 0.010732 0.216E-04 2061.7983 + 481 -295.540226 0.160E-03 0.533262 0.130E-02 0.010732 0.215E-04 2062.8025 + 482 -295.540225 0.160E-03 0.533251 0.130E-02 0.010732 0.215E-04 2064.0283 + 483 -295.540228 0.160E-03 0.533271 0.129E-02 0.010732 0.214E-04 2066.7160 + 485 -295.540235 0.159E-03 0.533310 0.129E-02 0.010733 0.214E-04 2068.6416 + 487 -295.540224 0.159E-03 0.533212 0.129E-02 0.010732 0.213E-04 2071.9466 + 489 -295.540218 0.159E-03 0.533154 0.129E-02 0.010732 0.213E-04 2075.2967 + 490 -295.540222 0.158E-03 0.533203 0.128E-02 0.010732 0.212E-04 2079.8202 + 493 -295.540199 0.158E-03 0.532998 0.129E-02 0.010729 0.212E-04 2081.1959 + 495 -295.540190 0.158E-03 0.532947 0.128E-02 0.010728 0.211E-04 2084.1977 + 497 -295.540193 0.158E-03 0.532963 0.128E-02 0.010728 0.211E-04 2087.2335 + 502 -295.540204 0.157E-03 0.533058 0.127E-02 0.010730 0.210E-04 2089.6518 + 504 -295.540202 0.155E-03 0.533046 0.126E-02 0.010729 0.208E-04 2091.1025 + 507 -295.540213 0.155E-03 0.533116 0.126E-02 0.010731 0.207E-04 2093.2482 + 511 -295.540205 0.154E-03 0.533063 0.125E-02 0.010730 0.205E-04 2096.4245 + 513 -295.540203 0.153E-03 0.533053 0.125E-02 0.010729 0.205E-04 2101.4672 + 519 -295.540201 0.152E-03 0.533013 0.124E-02 0.010730 0.203E-04 2104.3904 + 520 -295.540205 0.152E-03 0.533083 0.124E-02 0.010730 0.203E-04 2107.9392 + 527 -295.540220 0.151E-03 0.533189 0.123E-02 0.010732 0.201E-04 2109.7266 + 530 -295.540214 0.150E-03 0.533131 0.123E-02 0.010731 0.201E-04 2113.0348 + 531 -295.540214 0.150E-03 0.533144 0.122E-02 0.010731 0.200E-04 2114.4728 + 532 -295.540217 0.150E-03 0.533150 0.122E-02 0.010731 0.200E-04 2115.8392 + 534 -295.540221 0.149E-03 0.533156 0.122E-02 0.010732 0.200E-04 2119.0856 + 536 -295.540244 0.150E-03 0.533343 0.122E-02 0.010735 0.200E-04 2122.4548 + 541 -295.540233 0.150E-03 0.533248 0.122E-02 0.010734 0.200E-04 2125.0554 + 542 -295.540227 0.149E-03 0.533196 0.122E-02 0.010733 0.200E-04 2130.2116 + 545 -295.540233 0.149E-03 0.533223 0.121E-02 0.010734 0.199E-04 2133.8712 + 548 -295.540221 0.149E-03 0.533125 0.121E-02 0.010732 0.198E-04 2135.8074 + 553 -295.540229 0.148E-03 0.533185 0.120E-02 0.010734 0.197E-04 2137.9600 + 555 -295.540235 0.147E-03 0.533220 0.120E-02 0.010735 0.197E-04 2139.4138 + 556 -295.540240 0.147E-03 0.533278 0.120E-02 0.010735 0.196E-04 2141.8047 + 557 -295.540241 0.147E-03 0.533273 0.119E-02 0.010735 0.196E-04 2143.7258 + 558 -295.540235 0.147E-03 0.533232 0.119E-02 0.010734 0.196E-04 2145.9438 + 559 -295.540230 0.146E-03 0.533184 0.119E-02 0.010734 0.196E-04 2147.4217 + 560 -295.540230 0.146E-03 0.533188 0.119E-02 0.010734 0.195E-04 2148.6802 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.073442582167080E-002 + ------- + +.. >>>>> [ RES MEM : 4.601059 GB ] [ VIRT MEM : 14.644894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8968.123322 s ] [ CPU TIME: 481791.252764 s ] <<<<< .. + +* Number of generators 1310717 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.601192 GB ] [ VIRT MEM : 14.644894 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8968.148900 s ] [ CPU TIME: 481791.278220 s ] <<<<< .. + +* Number of selectors 1310717 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9399767182234118 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.46679769 +# PT2 -0.07343607 0.00014590 +# rPT2 -0.07265615 0.00014435 +# +# E+PT2 -295.54023376 0.00014590 +# E+rPT2 -295.53945384 0.00014435 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 5.026689247100403E-003 + E = -295.466797693122 + Variance = 0.533211335311740 +/- 1.187247732903454E-003 + PT norm = 0.103607074187387 +/- 9.412266428383245E-005 + PT2 = -7.343607019582629E-002 +/- 1.459007509245129E-004 + rPT2 = -7.265614816288349E-002 +/- 1.443512234243963E-004 + E+PT2 = -295.540233763318 +/- 1.459007509245129E-004 + E+rPT2 = -295.539453841285 +/- 1.443512234243963E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.77200256142 + Vee = 312.237903372025 + Vecp = 0.000000000000000E+000 + T = 295.209627113257 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0831 -295.57089124 + -0.0949 -295.56854558 + -0.1076 -295.56854451 + -0.1229 -295.56753436 + -0.1404 -295.56747579 + -0.1627 -295.56686148 + -0.1908 -295.56603048 + =========== =================== + +* Number of unique alpha determinants 201949 +* Number of unique beta determinants 201967 + +.. >>>>> [ RES MEM : 4.695602 GB ] [ VIRT MEM : 14.821266 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9792.945182 s ] [ CPU TIME: 483077.445179 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) 4.732130020856857 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4667976931 0.005027 0.219E-02 + 1 -295.4801982776 0.004527 0.194E-03 + 2 -295.4804643803 0.004527 0.160E-04 + 3 -295.4805063910 0.004534 0.317E-05 + 4 -295.4805170754 0.004534 0.751E-06 + 5 -295.4805200030 0.004525 0.177E-06 + 6 -295.4805206913 0.004523 0.396E-07 + 7 -295.4805208409 0.004523 0.790E-08 + 8 -295.4805208699 0.004523 0.153E-08 + 9 -295.4805208753 0.004523 0.305E-09 + 10 -295.4805208764 0.004523 0.627E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.796387 GB ] [ VIRT MEM : 18.375172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18832.515980 s ] [ CPU TIME: 494222.376235 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.140171 GB ] [ VIRT MEM : 15.248695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18832.789860 s ] [ CPU TIME: 494240.630162 s ] <<<<< .. + +* Energy of state 1 -295.4805208764202 +* S^2 of state 1 0.4523411621066276E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.126865 GB ] [ VIRT MEM : 15.248695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18849.552337 s ] [ CPU TIME: 494450.844389 s ] <<<<< .. + +* Number of generators 2621434 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.619102 GB ] [ VIRT MEM : 14.742077 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18851.139719 s ] [ CPU TIME: 494557.795613 s ] <<<<< .. + +* Number of selectors 2621434 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -295.4805208764202 + +.. >>>>> [ RES MEM : 4.932034 GB ] [ VIRT MEM : 15.055561 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18852.146453 s ] [ CPU TIME: 494652.213789 s ] <<<<< .. + +* Number of generators 2621434 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.932034 GB ] [ VIRT MEM : 15.055561 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18852.182217 s ] [ CPU TIME: 494652.249411 s ] <<<<< .. + +* Number of selectors 2621434 +* pt2_n_tasks_max 263 +* Number of tasks 2820406 +* Number of fragmented tasks 8226 +* Number of threads for PT2 128 +* Memory (Gb) 45.13610125772655 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.549368 0.160E-02 0.521784 0.132E-01 0.009619 0.186E-03 1823.8865 + 4 -295.547994 0.183E-02 0.507769 0.175E-01 0.009483 0.192E-03 2179.8409 + 5 -295.546288 0.230E-02 0.493787 0.201E-01 0.009261 0.279E-03 2499.2621 + 6 -295.544893 0.236E-02 0.481743 0.205E-01 0.009093 0.287E-03 2812.1830 + 7 -295.544167 0.212E-02 0.474693 0.187E-01 0.009022 0.251E-03 2978.6102 + 8 -295.544103 0.183E-02 0.474090 0.161E-01 0.009015 0.216E-03 3232.0835 + 9 -295.544264 0.161E-02 0.475909 0.142E-01 0.009025 0.191E-03 3430.5083 + 10 -295.544448 0.144E-02 0.478394 0.127E-01 0.009036 0.172E-03 3503.8126 + 11 -295.544399 0.130E-02 0.477120 0.116E-01 0.009048 0.155E-03 3546.5044 + 12 -295.544219 0.120E-02 0.474761 0.109E-01 0.009039 0.140E-03 3651.1989 + 13 -295.543779 0.119E-02 0.471123 0.107E-01 0.008986 0.140E-03 3700.2401 + 14 -295.543732 0.110E-02 0.470625 0.986E-02 0.008982 0.129E-03 3821.9803 + 15 -295.543591 0.103E-02 0.469473 0.924E-02 0.008964 0.121E-03 3876.7019 + 16 -295.543853 0.999E-03 0.471659 0.890E-02 0.008995 0.117E-03 3895.7041 + 17 -295.543738 0.941E-03 0.470629 0.837E-02 0.008981 0.111E-03 3932.6651 + 18 -295.543736 0.885E-03 0.470845 0.788E-02 0.008975 0.105E-03 3991.9417 + 19 -295.543588 0.847E-03 0.470053 0.747E-02 0.008950 0.102E-03 4111.2544 + 20 -295.544054 0.932E-03 0.473462 0.788E-02 0.009015 0.117E-03 4231.3598 + 21 -295.543848 0.914E-03 0.472193 0.768E-02 0.008980 0.116E-03 4256.3789 + 22 -295.543582 0.911E-03 0.470400 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12004.5434 + 896 -295.544429 0.131E-03 0.477134 0.110E-02 0.009059 0.167E-04 12015.5265 + 899 -295.544427 0.130E-03 0.477127 0.110E-02 0.009059 0.167E-04 12019.6072 + 901 -295.544424 0.130E-03 0.477091 0.110E-02 0.009059 0.167E-04 12030.6527 + 903 -295.544413 0.130E-03 0.476993 0.110E-02 0.009057 0.167E-04 12034.5927 + 904 -295.544416 0.130E-03 0.477028 0.110E-02 0.009058 0.167E-04 12037.6037 + 905 -295.544408 0.130E-03 0.476955 0.110E-02 0.009057 0.167E-04 12045.9512 + 908 -295.544413 0.130E-03 0.477023 0.110E-02 0.009057 0.166E-04 12047.3948 + 909 -295.544413 0.130E-03 0.477008 0.110E-02 0.009057 0.166E-04 12051.3231 + 910 -295.544411 0.130E-03 0.477002 0.110E-02 0.009057 0.166E-04 12052.6840 + 911 -295.544413 0.130E-03 0.477020 0.109E-02 0.009057 0.166E-04 12059.8832 + 914 -295.544420 0.129E-03 0.477057 0.109E-02 0.009058 0.166E-04 12060.9133 + 915 -295.544425 0.129E-03 0.477076 0.109E-02 0.009059 0.166E-04 12065.6091 + 917 -295.544425 0.129E-03 0.477070 0.109E-02 0.009059 0.165E-04 12069.6547 + 918 -295.544421 0.129E-03 0.477050 0.109E-02 0.009058 0.165E-04 12075.0077 + 919 -295.544424 0.129E-03 0.477085 0.109E-02 0.009059 0.165E-04 12077.5668 + 920 -295.544425 0.129E-03 0.477089 0.109E-02 0.009059 0.165E-04 12080.4521 + 921 -295.544421 0.129E-03 0.477063 0.108E-02 0.009059 0.165E-04 12086.8372 + 923 -295.544410 0.129E-03 0.476945 0.109E-02 0.009057 0.165E-04 12090.3657 + 925 -295.544407 0.128E-03 0.476929 0.108E-02 0.009057 0.164E-04 12093.6124 + 926 -295.544411 0.128E-03 0.476955 0.108E-02 0.009058 0.164E-04 12101.2290 + 929 -295.544409 0.128E-03 0.476915 0.108E-02 0.009058 0.164E-04 12107.0185 + 931 -295.544409 0.128E-03 0.476947 0.108E-02 0.009057 0.164E-04 12109.3645 + 932 -295.544409 0.128E-03 0.476941 0.108E-02 0.009057 0.164E-04 12116.5214 + 934 -295.544418 0.128E-03 0.477010 0.108E-02 0.009059 0.164E-04 12117.9035 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 9.058543718460111E-003 + ------- + +.. >>>>> [ RES MEM : 5.432598 GB ] [ VIRT MEM : 15.611599 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30982.902829 s ] [ CPU TIME: 2041615.772888 s ] <<<<< .. + +* Number of generators 2621434 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.471504 GB ] [ VIRT MEM : 15.651646 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30982.966705 s ] [ CPU TIME: 2041615.835514 s ] <<<<< .. + +* Number of selectors 2621434 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9478758567904895 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.48052088 +# PT2 -0.06389697 0.00012772 +# rPT2 -0.06332335 0.00012657 +# +# E+PT2 -295.54441785 0.00012772 +# E+rPT2 -295.54384423 0.00012657 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 4.523411621066276E-003 + E = -295.480520876420 + Variance = 0.477010359984909 +/- 1.077463634054619E-003 + PT norm = 9.517638214630829E-002 +/- 8.600756852056716E-005 + PT2 = -6.389697129896028E-002 +/- 1.277183592093341E-004 + rPT2 = -6.332335392899496E-002 +/- 1.265718029983492E-004 + E+PT2 = -295.544417847719 +/- 1.277183592093341E-004 + E+rPT2 = -295.543844230349 +/- 1.265718029983492E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.79559953240 + Vee = 312.217158159195 + Vecp = 0.000000000000000E+000 + T = 295.240246113767 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0727 -295.57363318 + -0.0831 -295.57228657 + -0.0949 -295.57034655 + -0.1076 -295.56977206 + -0.1229 -295.56871097 + -0.1404 -295.56837187 + -0.1627 -295.56768162 + =========== =================== + +* Number of unique alpha determinants 343815 +* Number of unique beta determinants 343960 + +.. >>>>> [ RES MEM : 6.768570 GB ] [ VIRT MEM : 16.990932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33600.942610 s ] [ CPU TIME: 2044928.529700 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) 9.149316910654306 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4805208764 0.004523 0.193E-02 + 1 -295.4927469385 0.003991 0.197E-03 + 2 -295.4930065870 0.003999 0.152E-04 + 3 -295.4930469412 0.004011 0.280E-05 + 4 -295.4930571911 0.004006 0.762E-06 + 5 -295.4930604305 0.003993 0.192E-06 + 6 -295.4930612606 0.003988 0.457E-07 + 7 -295.4930614564 0.003987 0.943E-08 + 8 -295.4930614919 0.003987 0.185E-08 + 9 -295.4930614986 0.003987 0.373E-09 + 10 -295.4930614999 0.003987 0.780E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.761036 GB ] [ VIRT MEM : 22.853283 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61900.833415 s ] [ CPU TIME: 2077106.180943 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.292309 GB ] [ VIRT MEM : 16.445065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61901.376137 s ] [ CPU TIME: 2077122.560305 s ] <<<<< .. + +* Energy of state 1 -295.4930614999179 +* S^2 of state 1 0.3986724039742014E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 6.276661 GB ] [ VIRT MEM : 16.445065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61935.142997 s ] [ CPU TIME: 2077432.399609 s ] <<<<< .. + +* Number of generators 5242864 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.379463 GB ] [ VIRT MEM : 16.532864 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61937.891880 s ] [ CPU TIME: 2077556.056610 s ] <<<<< .. + +* Number of selectors 5242864 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -295.4930614999179 + +.. >>>>> [ RES MEM : 7.082886 GB ] [ VIRT MEM : 17.236977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61940.298948 s ] [ CPU TIME: 2077762.951311 s ] <<<<< .. + +* Number of generators 5242864 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.082886 GB ] [ VIRT MEM : 17.236977 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61940.386557 s ] [ CPU TIME: 2077763.038798 s ] <<<<< .. + +* Number of selectors 5242864 +* pt2_n_tasks_max 525 +* Number of tasks 5582274 +* Number of fragmented tasks 8809 +* Number of threads for PT2 128 +* Memory (Gb) 45.43931597203017 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.549960 0.389E-02 0.435547 0.333E-01 0.007825 0.475E-03 4857.1212 + 4 -295.550682 0.275E-02 0.443561 0.241E-01 0.007891 0.330E-03 5851.3130 + 5 -295.549578 0.239E-02 0.433039 0.214E-01 0.007780 0.277E-03 6695.0247 + 6 -295.548744 0.212E-02 0.425617 0.190E-01 0.007676 0.248E-03 7572.3969 + 7 -295.548334 0.182E-02 0.422633 0.162E-01 0.007619 0.216E-03 8067.3971 + 8 -295.548177 0.158E-02 0.421552 0.140E-01 0.007596 0.187E-03 8808.6453 + 9 -295.548280 0.139E-02 0.423261 0.125E-01 0.007595 0.164E-03 9350.2674 + 10 -295.548200 0.124E-02 0.423165 0.111E-01 0.007576 0.147E-03 9472.1687 + 11 -295.548622 0.120E-02 0.426310 0.105E-01 0.007633 0.145E-03 9581.9827 + 12 -295.548323 0.113E-02 0.424062 0.983E-02 0.007592 0.138E-03 9865.1567 + 13 -295.548679 0.110E-02 0.426844 0.948E-02 0.007640 0.134E-03 9988.4961 + 14 -295.548845 0.103E-02 0.429319 0.913E-02 0.007646 0.123E-03 10343.3451 + 15 -295.548647 0.973E-03 0.428323 0.852E-02 0.007617 0.119E-03 10549.5464 + 16 -295.548523 0.915E-03 0.427593 0.797E-02 0.007596 0.113E-03 10600.1960 + 17 -295.548223 0.911E-03 0.425230 0.785E-02 0.007555 0.114E-03 10692.8695 + 18 -295.548600 0.940E-03 0.428274 0.802E-02 0.007609 0.120E-03 10830.4483 + 19 -295.548454 0.901E-03 0.426564 0.777E-02 0.007600 0.114E-03 11184.2563 + 20 -295.548412 0.855E-03 0.425750 0.743E-02 0.007602 0.108E-03 11474.7019 + 21 -295.548161 0.852E-03 0.423074 0.755E-02 0.007581 0.105E-03 11529.4837 + 22 -295.547933 0.844E-03 0.421008 0.749E-02 0.007555 0.103E-03 11644.4382 + 23 -295.547976 0.808E-03 0.420977 0.717E-02 0.007566 0.990E-04 11739.1103 + 24 -295.548206 0.812E-03 0.422891 0.718E-02 0.007593 0.988E-04 11923.1059 + 25 -295.548220 0.779E-03 0.422743 0.689E-02 0.007599 0.949E-04 12030.4270 + 26 -295.548361 0.757E-03 0.424369 0.676E-02 0.007612 0.920E-04 12117.8176 + 27 -295.548184 0.750E-03 0.422992 0.665E-02 0.007588 0.918E-04 12453.7126 + 28 -295.548282 0.729E-03 0.423324 0.642E-02 0.007606 0.903E-04 12732.0328 + 29 -295.548166 0.718E-03 0.422469 0.627E-02 0.007589 0.899E-04 12905.2819 + 30 -295.548125 0.692E-03 0.421748 0.604E-02 0.007589 0.868E-04 13066.2387 + 31 -295.547902 0.705E-03 0.419539 0.623E-02 0.007568 0.866E-04 13162.4652 + 32 -295.547727 0.707E-03 0.417949 0.629E-02 0.007547 0.860E-04 13296.6359 + 33 -295.547797 0.689E-03 0.418351 0.611E-02 0.007558 0.844E-04 13399.5547 + 34 -295.547840 0.670E-03 0.418555 0.593E-02 0.007566 0.822E-04 13545.3278 + 35 -295.547973 0.664E-03 0.419773 0.589E-02 0.007580 0.810E-04 13652.6884 + 36 -295.548015 0.648E-03 0.420054 0.574E-02 0.007586 0.791E-04 13761.2802 + 37 -295.548005 0.630E-03 0.419794 0.558E-02 0.007587 0.769E-04 13811.0470 + 38 -295.547817 0.641E-03 0.418222 0.567E-02 0.007563 0.784E-04 13859.8892 + 39 -295.547781 0.625E-03 0.417686 0.555E-02 0.007563 0.763E-04 13928.5461 + 40 -295.547805 0.610E-03 0.418251 0.543E-02 0.007562 0.744E-04 13992.6163 + 41 -295.547703 0.603E-03 0.417476 0.535E-02 0.007548 0.739E-04 14092.8825 + 42 -295.547659 0.590E-03 0.417349 0.522E-02 0.007539 0.726E-04 14195.8620 + 43 -295.547595 0.580E-03 0.416846 0.512E-02 0.007530 0.718E-04 14316.1151 + 44 -295.547515 0.573E-03 0.416326 0.503E-02 0.007518 0.711E-04 14340.3322 + 45 -295.547371 0.576E-03 0.415075 0.505E-02 0.007501 0.716E-04 14416.0048 + 46 -295.547390 0.564E-03 0.415479 0.496E-02 0.007501 0.700E-04 14430.5369 + 47 -295.547599 0.590E-03 0.417603 0.530E-02 0.007521 0.716E-04 14541.6714 + 48 -295.547710 0.591E-03 0.418344 0.527E-02 0.007538 0.721E-04 14581.4550 + 49 -295.547736 0.582E-03 0.418400 0.519E-02 0.007544 0.709E-04 14641.9413 + 50 -295.547748 0.570E-03 0.418440 0.508E-02 0.007546 0.695E-04 14725.0394 + 51 -295.547774 0.559E-03 0.418739 0.499E-02 0.007548 0.682E-04 14798.3270 + 52 -295.547746 0.545E-03 0.418518 0.486E-02 0.007545 0.665E-04 14867.7737 + 53 -295.547855 0.545E-03 0.419602 0.489E-02 0.007556 0.662E-04 14914.9339 + 54 -295.547827 0.536E-03 0.419306 0.481E-02 0.007553 0.650E-04 14990.3576 + 55 -295.547838 0.525E-03 0.419451 0.472E-02 0.007554 0.640E-04 15040.8399 + 56 -295.547910 0.521E-03 0.420159 0.468E-02 0.007561 0.633E-04 15066.5419 + 57 -295.547913 0.512E-03 0.420173 0.460E-02 0.007561 0.621E-04 15069.5469 + 58 -295.547799 0.514E-03 0.419062 0.464E-02 0.007550 0.620E-04 15152.7329 + 59 -295.547950 0.527E-03 0.420286 0.472E-02 0.007570 0.640E-04 15171.4042 + 60 -295.547944 0.519E-03 0.420075 0.465E-02 0.007571 0.630E-04 15207.3455 + 61 -295.548101 0.532E-03 0.421553 0.478E-02 0.007588 0.643E-04 15258.6747 + 62 -295.548142 0.525E-03 0.421882 0.471E-02 0.007593 0.635E-04 15298.9984 + 63 -295.548175 0.518E-03 0.422070 0.464E-02 0.007598 0.627E-04 15382.3494 + 64 -295.548238 0.514E-03 0.422308 0.458E-02 0.007611 0.627E-04 15387.8956 + 65 -295.548369 0.523E-03 0.423129 0.458E-02 0.007631 0.650E-04 15414.7532 + 66 -295.548358 0.515E-03 0.423156 0.451E-02 0.007628 0.641E-04 15424.6567 + 67 -295.548306 0.510E-03 0.422779 0.446E-02 0.007621 0.636E-04 15461.0511 + 68 -295.548211 0.511E-03 0.421930 0.448E-02 0.007610 0.636E-04 15512.1496 + 69 -295.548363 0.526E-03 0.423202 0.459E-02 0.007629 0.655E-04 15582.6287 + 70 -295.548396 0.520E-03 0.423744 0.456E-02 0.007629 0.645E-04 15594.3663 + 71 -295.548349 0.515E-03 0.423261 0.451E-02 0.007626 0.638E-04 15676.5144 + 72 -295.548328 0.508E-03 0.423248 0.445E-02 0.007621 0.631E-04 15700.9242 + 73 -295.548416 0.509E-03 0.424036 0.446E-02 0.007631 0.631E-04 15733.5783 + 74 -295.548450 0.502E-03 0.424369 0.440E-02 0.007634 0.623E-04 15825.7593 + 75 -295.548438 0.496E-03 0.424197 0.434E-02 0.007633 0.615E-04 15857.5551 + 76 -295.548436 0.489E-03 0.424214 0.429E-02 0.007632 0.607E-04 15904.5191 + 77 -295.548429 0.483E-03 0.424281 0.423E-02 0.007630 0.599E-04 15984.4829 + 78 -295.548410 0.477E-03 0.424112 0.418E-02 0.007627 0.592E-04 16051.4779 + 79 -295.548277 0.489E-03 0.423074 0.425E-02 0.007610 0.610E-04 16058.3497 + 80 -295.548339 0.488E-03 0.423545 0.423E-02 0.007618 0.609E-04 16154.1875 + 81 -295.548221 0.496E-03 0.422517 0.431E-02 0.007604 0.618E-04 16171.7669 + 82 -295.548183 0.492E-03 0.422131 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31992.0006 + 1275 -295.548072 0.116E-03 0.422062 0.101E-02 0.007574 0.144E-04 32002.7955 + 1276 -295.548076 0.113E-03 0.422117 0.990E-03 0.007574 0.140E-04 32004.5210 + 1277 -295.548074 0.113E-03 0.422117 0.989E-03 0.007573 0.139E-04 32010.3026 + 1278 -295.548078 0.113E-03 0.422137 0.989E-03 0.007574 0.139E-04 32017.1042 + 1279 -295.548078 0.113E-03 0.422144 0.988E-03 0.007574 0.139E-04 32027.3400 + 1280 -295.548077 0.113E-03 0.422129 0.987E-03 0.007574 0.139E-04 32029.3921 + 1281 -295.548079 0.113E-03 0.422146 0.987E-03 0.007574 0.139E-04 32032.8898 + 1282 -295.548079 0.113E-03 0.422145 0.986E-03 0.007574 0.139E-04 32034.1502 + 1283 -295.548081 0.113E-03 0.422168 0.985E-03 0.007574 0.139E-04 32051.5658 + 1286 -295.548076 0.112E-03 0.422122 0.983E-03 0.007573 0.139E-04 32055.3492 + 1287 -295.548076 0.112E-03 0.422119 0.983E-03 0.007574 0.139E-04 32058.4034 + 1288 -295.548072 0.112E-03 0.422088 0.982E-03 0.007573 0.139E-04 32063.4532 + 1289 -295.548071 0.112E-03 0.422081 0.982E-03 0.007573 0.138E-04 32075.7383 + 1291 -295.548067 0.112E-03 0.422047 0.981E-03 0.007572 0.138E-04 32078.9482 + 1293 -295.548065 0.112E-03 0.422025 0.979E-03 0.007572 0.138E-04 32084.0764 + 1294 -295.548064 0.112E-03 0.422015 0.979E-03 0.007572 0.138E-04 32089.2781 + 1295 -295.548067 0.112E-03 0.422038 0.978E-03 0.007573 0.138E-04 32103.7073 + 1297 -295.548062 0.112E-03 0.421990 0.977E-03 0.007572 0.138E-04 32106.5523 + 1298 -295.548060 0.112E-03 0.421978 0.977E-03 0.007572 0.138E-04 32109.8062 + 1299 -295.548061 0.112E-03 0.421990 0.976E-03 0.007572 0.138E-04 32115.5974 + 1300 -295.548062 0.111E-03 0.421998 0.975E-03 0.007572 0.138E-04 32130.8624 + 1303 -295.548056 0.111E-03 0.421950 0.975E-03 0.007571 0.138E-04 32135.7478 + 1304 -295.548059 0.111E-03 0.421982 0.975E-03 0.007571 0.137E-04 32140.5002 + 1305 -295.548055 0.111E-03 0.421954 0.974E-03 0.007571 0.137E-04 32143.5582 + 1306 -295.548056 0.111E-03 0.421965 0.974E-03 0.007571 0.137E-04 32155.1468 + 1309 -295.548058 0.111E-03 0.421990 0.973E-03 0.007571 0.137E-04 32158.2951 + 1310 -295.548056 0.111E-03 0.421971 0.973E-03 0.007571 0.137E-04 32159.3499 + 1311 -295.548055 0.111E-03 0.421959 0.972E-03 0.007571 0.137E-04 32168.0268 + 1312 -295.548058 0.111E-03 0.421989 0.972E-03 0.007571 0.137E-04 32180.3459 + 1314 -295.548053 0.111E-03 0.421938 0.971E-03 0.007571 0.137E-04 32184.4329 + 1315 -295.548054 0.111E-03 0.421950 0.971E-03 0.007571 0.137E-04 32191.2739 + 1317 -295.548052 0.111E-03 0.421922 0.970E-03 0.007571 0.137E-04 32193.3268 + 1318 -295.548051 0.111E-03 0.421909 0.969E-03 0.007571 0.137E-04 32206.8841 + 1319 -295.548055 0.111E-03 0.421944 0.969E-03 0.007571 0.137E-04 32207.9985 + 1320 -295.548056 0.111E-03 0.421947 0.968E-03 0.007571 0.136E-04 32209.6011 + 1321 -295.548057 0.110E-03 0.421947 0.967E-03 0.007571 0.136E-04 32214.7829 + 1322 -295.548060 0.110E-03 0.421965 0.967E-03 0.007572 0.136E-04 32217.6048 + 1323 -295.548063 0.110E-03 0.421986 0.966E-03 0.007572 0.136E-04 32229.2841 + 1325 -295.548066 0.110E-03 0.422009 0.965E-03 0.007573 0.136E-04 32231.0974 + 1326 -295.548060 0.110E-03 0.421965 0.965E-03 0.007572 0.136E-04 32236.9883 + 1327 -295.548061 0.110E-03 0.421981 0.965E-03 0.007572 0.136E-04 32238.7107 + 1328 -295.548059 0.110E-03 0.421961 0.964E-03 0.007572 0.136E-04 32244.1895 + 1329 -295.548054 0.110E-03 0.421917 0.964E-03 0.007571 0.136E-04 32252.1228 + 1330 -295.548052 0.110E-03 0.421903 0.964E-03 0.007571 0.136E-04 32255.8251 + 1331 -295.548052 0.110E-03 0.421907 0.963E-03 0.007571 0.136E-04 32257.5137 + 1332 -295.548056 0.110E-03 0.421941 0.963E-03 0.007571 0.136E-04 32262.1109 + 1333 -295.548058 0.110E-03 0.421958 0.962E-03 0.007572 0.136E-04 32275.4978 + 1334 -295.548062 0.110E-03 0.421985 0.962E-03 0.007572 0.136E-04 32285.2417 + 1337 -295.548060 0.110E-03 0.421974 0.963E-03 0.007572 0.136E-04 32286.5570 + 1338 -295.548061 0.110E-03 0.421977 0.962E-03 0.007572 0.136E-04 32288.2379 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.572023780517003E-003 + ------- + +.. >>>>> [ RES MEM : 7.215569 GB ] [ VIRT MEM : 17.551716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94251.281969 s ] [ CPU TIME: 6196956.131655 s ] <<<<< .. + +* Number of generators 5242864 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.215580 GB ] [ VIRT MEM : 17.551716 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 94251.375787 s ] [ CPU TIME: 6196956.224572 s ] <<<<< .. + +* Number of selectors 5242864 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9552076517478539 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.49306150 +# PT2 -0.05499999 0.00011002 +# rPT2 -0.05458666 0.00010919 +# +# E+PT2 -295.54806149 0.00011002 +# E+rPT2 -295.54764816 0.00010919 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.986724039742014E-003 + E = -295.493061499918 + Variance = 0.421977346564032 +/- 9.624998498114365E-004 + PT norm = 8.701737631368234E-002 +/- 7.805719531024506E-005 + PT2 = -5.499999374740044E-002 +/- 1.100206904633561E-004 + rPT2 = -5.458666224279892E-002 +/- 1.091938718688782E-004 + E+PT2 = -295.548061493665 +/- 1.100206904633561E-004 + E+rPT2 = -295.547648162161 +/- 1.091938718688782E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.81461747062 + Vee = 312.196300560237 + Vecp = 0.000000000000000E+000 + T = 295.267581027452 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0633 -295.57141505 + -0.0727 -295.57246754 + -0.0831 -295.57213591 + -0.0949 -295.57092714 + -0.1076 -295.57036996 + -0.1229 -295.56944303 + -0.1404 -295.56902114 + =========== =================== + +* Number of unique alpha determinants 587286 +* Number of unique beta determinants 587075 + +.. >>>>> [ RES MEM : 8.663425 GB ] [ VIRT MEM : 19.066151 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 104761.539490 s ] [ CPU TIME: 6208691.577197 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) 17.77026903256774 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.4930614999 0.003987 0.168E-02 + 1 -295.5041105803 0.003469 0.161E-03 + 2 -295.5043457388 0.003475 0.135E-04 + 3 -295.5043817340 0.003492 0.247E-05 + 4 -295.5043913899 0.003490 0.739E-06 + 5 -295.5043946657 0.003482 0.190E-06 + 6 -295.5043954949 0.003479 0.550E-07 + 7 -295.5043957247 0.003478 0.136E-07 + 8 -295.5043957802 0.003478 0.346E-08 + 9 -295.5043957928 0.003477 0.780E-09 + 10 -295.5043957958 0.003477 0.195E-09 + 11 -295.5043957965 0.003477 0.436E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 20.149075 GB ] [ VIRT MEM : 31.838612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166884.851951 s ] [ CPU TIME: 6278355.558970 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.742847 GB ] [ VIRT MEM : 19.024143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166886.049055 s ] [ CPU TIME: 6278359.397119 s ] <<<<< .. + +* Energy of state 1 -295.5043957965100 +* S^2 of state 1 0.3477013428470499E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 8.729698 GB ] [ VIRT MEM : 19.024143 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166953.677660 s ] [ CPU TIME: 6278844.969614 s ] <<<<< .. + +* Number of generators 10485733 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.328938 GB ] [ VIRT MEM : 18.939964 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166959.514154 s ] [ CPU TIME: 6279015.843079 s ] <<<<< .. + +* Number of selectors 10485733 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.5043957965100 + +.. >>>>> [ RES MEM : 9.973347 GB ] [ VIRT MEM : 20.585323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166966.084333 s ] [ CPU TIME: 6279580.502939 s ] <<<<< .. + +* Number of generators 10485733 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 10.051380 GB ] [ VIRT MEM : 20.663452 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 166966.221934 s ] [ CPU TIME: 6279580.640392 s ] <<<<< .. + +* Number of selectors 10485733 +* pt2_n_tasks_max 870 +* Number of tasks 11018692 +* Number of fragmented tasks 9573 +* Number of threads for PT2 128 +* Memory (Gb) 46.03387485783547 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.557238 0.422E-02 0.423898 0.371E-01 0.006943 0.456E-03 947.4038 + 4 -295.554819 0.388E-02 0.405931 0.317E-01 0.006618 0.469E-03 1132.6661 + 5 -295.556429 0.340E-02 0.421026 0.289E-01 0.006806 0.408E-03 1296.6265 + 6 -295.555434 0.293E-02 0.412919 0.248E-01 0.006679 0.354E-03 1459.9294 + 7 -295.554793 0.254E-02 0.407879 0.214E-01 0.006595 0.310E-03 1547.1843 + 8 -295.554484 0.221E-02 0.402563 0.192E-01 0.006589 0.267E-03 1697.8866 + 9 -295.553943 0.202E-02 0.398468 0.174E-01 0.006513 0.247E-03 1828.8311 + 10 -295.554012 0.180E-02 0.399021 0.155E-01 0.006517 0.221E-03 1844.4090 + 11 -295.553815 0.164E-02 0.398055 0.140E-01 0.006483 0.203E-03 1865.8556 + 12 -295.553865 0.150E-02 0.396923 0.128E-01 0.006513 0.188E-03 1933.2549 + 13 -295.553931 0.138E-02 0.397148 0.117E-01 0.006525 0.174E-03 1959.4188 + 14 -295.553589 0.132E-02 0.393067 0.116E-01 0.006502 0.163E-03 2038.0156 + 15 -295.553707 0.123E-02 0.393136 0.108E-01 0.006530 0.154E-03 2076.8454 + 16 -295.553681 0.115E-02 0.392693 0.101E-01 0.006530 0.143E-03 2088.6115 + 17 -295.553816 0.109E-02 0.393972 0.954E-02 0.006544 0.135E-03 2113.5668 + 18 -295.553496 0.107E-02 0.391573 0.929E-02 0.006501 0.135E-03 2152.5813 + 19 -295.553725 0.104E-02 0.393991 0.912E-02 0.006523 0.129E-03 2220.0329 + 20 -295.553284 0.108E-02 0.389949 0.951E-02 0.006474 0.132E-03 2289.7442 + 21 -295.553168 0.103E-02 0.389467 0.906E-02 0.006453 0.127E-03 2300.0097 + 22 -295.553431 0.102E-02 0.391120 0.881E-02 0.006491 0.127E-03 2326.4880 + 23 -295.553453 0.974E-03 0.390776 0.841E-02 0.006501 0.122E-03 2346.6952 + 24 -295.553002 0.104E-02 0.386756 0.902E-02 0.006448 0.128E-03 2398.9376 + 25 -295.553143 0.100E-02 0.387704 0.870E-02 0.006467 0.125E-03 2425.7757 + 26 -295.552710 0.105E-02 0.384007 0.909E-02 0.006414 0.130E-03 2431.9745 + 27 -295.553024 0.106E-02 0.387077 0.928E-02 0.006449 0.130E-03 2501.0014 + 28 -295.552906 0.103E-02 0.386240 0.898E-02 0.006432 0.126E-03 2552.6003 + 29 -295.553091 0.101E-02 0.388098 0.889E-02 0.006452 0.123E-03 2584.8046 + 30 -295.553219 0.985E-03 0.389600 0.871E-02 0.006462 0.120E-03 2632.6894 + 31 -295.553349 0.961E-03 0.390428 0.849E-02 0.006483 0.117E-03 2649.4419 + 32 -295.553482 0.939E-03 0.391065 0.824E-02 0.006507 0.116E-03 2692.8710 + 33 -295.553330 0.925E-03 0.389840 0.810E-02 0.006488 0.114E-03 2708.0396 + 34 -295.553209 0.905E-03 0.388424 0.799E-02 0.006479 0.111E-03 2747.2491 + 35 -295.553116 0.885E-03 0.387792 0.779E-02 0.006466 0.108E-03 2774.9119 + 36 -295.552927 0.880E-03 0.386276 0.772E-02 0.006441 0.108E-03 2792.0034 + 37 -295.552914 0.854E-03 0.385744 0.752E-02 0.006445 0.105E-03 2801.3720 + 38 -295.553111 0.855E-03 0.387154 0.745E-02 0.006473 0.106E-03 2812.5676 + 39 -295.552908 0.860E-03 0.385281 0.754E-02 0.006450 0.106E-03 2823.5998 + 40 -295.552998 0.843E-03 0.386067 0.739E-02 0.006461 0.104E-03 2845.3084 + 41 -295.553009 0.822E-03 0.386348 0.721E-02 0.006459 0.101E-03 2866.9124 + 42 -295.552930 0.804E-03 0.385593 0.705E-02 0.006452 0.989E-04 2892.2453 + 43 -295.552902 0.785E-03 0.385188 0.690E-02 0.006450 0.966E-04 2916.5939 + 44 -295.552876 0.767E-03 0.384821 0.675E-02 0.006448 0.943E-04 2923.2093 + 45 -295.552913 0.750E-03 0.384921 0.658E-02 0.006456 0.925E-04 2942.2665 + 46 -295.553111 0.758E-03 0.386888 0.672E-02 0.006476 0.924E-04 2946.2104 + 47 -295.553093 0.742E-03 0.386643 0.658E-02 0.006475 0.904E-04 2967.3704 + 48 -295.553249 0.743E-03 0.388057 0.659E-02 0.006492 0.901E-04 2975.6372 + 49 -295.553226 0.727E-03 0.387910 0.646E-02 0.006489 0.880E-04 3003.4098 + 50 -295.553128 0.719E-03 0.386942 0.640E-02 0.006479 0.868E-04 3013.6391 + 51 -295.553180 0.707E-03 0.387392 0.629E-02 0.006485 0.852E-04 3025.8802 + 52 -295.553088 0.700E-03 0.386514 0.624E-02 0.006475 0.842E-04 3043.7644 + 53 -295.553019 0.690E-03 0.385678 0.617E-02 0.006469 0.828E-04 3053.0106 + 54 -295.552912 0.686E-03 0.384803 0.612E-02 0.006455 0.825E-04 3079.6720 + 56 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0.383407 0.490E-02 0.006435 0.661E-04 3253.7355 + 74 -295.552757 0.541E-03 0.383368 0.484E-02 0.006437 0.652E-04 3278.3751 + 76 -295.552809 0.531E-03 0.383741 0.476E-02 0.006444 0.639E-04 3291.4404 + 77 -295.552896 0.531E-03 0.384634 0.478E-02 0.006453 0.637E-04 3303.6122 + 78 -295.552935 0.526E-03 0.384827 0.472E-02 0.006460 0.633E-04 3324.8448 + 79 -295.552971 0.520E-03 0.385097 0.467E-02 0.006465 0.627E-04 3327.3527 + 80 -295.552963 0.514E-03 0.385112 0.461E-02 0.006463 0.619E-04 3345.0046 + 81 -295.552952 0.508E-03 0.385047 0.455E-02 0.006461 0.611E-04 3354.1435 + 82 -295.552947 0.501E-03 0.385005 0.449E-02 0.006460 0.605E-04 3367.8541 + 84 -295.552968 0.490E-03 0.385091 0.439E-02 0.006464 0.591E-04 3377.3816 + 85 -295.552954 0.484E-03 0.385050 0.434E-02 0.006462 0.585E-04 3394.6801 + 86 -295.552977 0.479E-03 0.385231 0.429E-02 0.006465 0.579E-04 3410.6841 + 87 -295.553046 0.478E-03 0.385779 0.427E-02 0.006474 0.580E-04 3427.0589 + 89 -295.553061 0.468E-03 0.385736 0.417E-02 0.006479 0.570E-04 3440.6309 + 90 -295.553035 0.464E-03 0.385569 0.413E-02 0.006475 0.565E-04 3443.8294 + 91 -295.553076 0.460E-03 0.385934 0.410E-02 0.006479 0.560E-04 3466.2846 + 92 -295.553008 0.460E-03 0.385313 0.410E-02 0.006471 0.560E-04 3482.7683 + 94 -295.552979 0.455E-03 0.385038 0.406E-02 0.006468 0.552E-04 3489.5136 + 95 -295.552978 0.450E-03 0.385020 0.402E-02 0.006468 0.546E-04 3494.8289 + 96 -295.552961 0.446E-03 0.384856 0.398E-02 0.006466 0.541E-04 3508.7449 + 97 -295.552892 0.447E-03 0.384273 0.399E-02 0.006457 0.542E-04 3522.5156 + 98 -295.552840 0.446E-03 0.383735 0.399E-02 0.006452 0.539E-04 3532.0158 + 100 -295.552878 0.438E-03 0.383870 0.391E-02 0.006459 0.531E-04 3543.1856 + 103 -295.552923 0.432E-03 0.384156 0.385E-02 0.006466 0.526E-04 3563.5651 + 104 -295.552910 0.428E-03 0.384013 0.381E-02 0.006465 0.521E-04 3581.6377 + 105 -295.552866 0.426E-03 0.383537 0.380E-02 0.006461 0.517E-04 3600.9129 + 107 -295.552819 0.419E-03 0.383281 0.374E-02 0.006454 0.510E-04 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0.110E-02 0.006325 0.150E-04 7148.3009 + 1200 -295.551730 0.123E-03 0.373740 0.110E-02 0.006325 0.150E-04 7149.5173 + 1209 -295.551727 0.123E-03 0.373728 0.110E-02 0.006324 0.149E-04 7150.8293 + 1212 -295.551729 0.123E-03 0.373747 0.109E-02 0.006324 0.149E-04 7164.5163 + 1216 -295.551723 0.122E-03 0.373679 0.109E-02 0.006324 0.148E-04 7172.6426 + 1224 -295.551726 0.122E-03 0.373729 0.109E-02 0.006324 0.148E-04 7178.2826 + 1231 -295.551716 0.121E-03 0.373647 0.108E-02 0.006323 0.147E-04 7186.4497 + 1235 -295.551707 0.121E-03 0.373566 0.108E-02 0.006322 0.147E-04 7192.5752 + 1238 -295.551703 0.121E-03 0.373527 0.108E-02 0.006321 0.147E-04 7199.0935 + 1252 -295.551700 0.120E-03 0.373516 0.107E-02 0.006321 0.145E-04 7215.9888 + 1256 -295.551693 0.119E-03 0.373448 0.106E-02 0.006320 0.144E-04 7219.0248 + 1257 -295.551698 0.119E-03 0.373509 0.106E-02 0.006320 0.144E-04 7222.2360 + 1264 -295.551703 0.118E-03 0.373561 0.106E-02 0.006321 0.144E-04 7226.6205 + 1272 -295.551715 0.118E-03 0.373671 0.106E-02 0.006322 0.143E-04 7234.5488 + 1276 -295.551720 0.118E-03 0.373725 0.105E-02 0.006322 0.143E-04 7247.2469 + 1280 -295.551729 0.118E-03 0.373804 0.105E-02 0.006324 0.143E-04 7249.8377 + 1297 -295.551742 0.117E-03 0.373926 0.105E-02 0.006325 0.142E-04 7263.7498 + 1300 -295.551740 0.117E-03 0.373909 0.104E-02 0.006325 0.142E-04 7269.1099 + 1302 -295.551737 0.117E-03 0.373870 0.104E-02 0.006324 0.141E-04 7271.3086 + 1306 -295.551749 0.117E-03 0.373983 0.104E-02 0.006326 0.141E-04 7274.7700 + 1314 -295.551756 0.116E-03 0.374032 0.104E-02 0.006327 0.141E-04 7282.5523 + 1327 -295.551749 0.116E-03 0.373966 0.103E-02 0.006326 0.140E-04 7296.2848 + 1330 -295.551748 0.115E-03 0.373964 0.103E-02 0.006326 0.140E-04 7297.6580 + 1339 -295.551752 0.115E-03 0.374017 0.103E-02 0.006326 0.140E-04 7298.9741 + 1342 -295.551750 0.115E-03 0.374009 0.103E-02 0.006326 0.140E-04 7312.1911 + 1346 -295.551759 0.115E-03 0.374081 0.103E-02 0.006327 0.139E-04 7316.8718 + 1349 -295.551757 0.115E-03 0.374065 0.103E-02 0.006327 0.139E-04 7320.2849 + 1353 -295.551760 0.114E-03 0.374086 0.102E-02 0.006327 0.139E-04 7322.6867 + 1361 -295.551757 0.114E-03 0.374062 0.102E-02 0.006327 0.138E-04 7331.6459 + 1372 -295.551766 0.114E-03 0.374117 0.102E-02 0.006328 0.138E-04 7342.9767 + 1373 -295.551767 0.114E-03 0.374118 0.102E-02 0.006329 0.138E-04 7345.8816 + 1387 -295.551768 0.113E-03 0.374138 0.101E-02 0.006329 0.137E-04 7359.5401 + 1391 -295.551747 0.112E-03 0.374010 0.100E-02 0.006325 0.135E-04 7364.0496 + 1392 -295.551745 0.112E-03 0.373983 0.100E-02 0.006325 0.135E-04 7372.2121 + 1407 -295.551744 0.111E-03 0.373981 0.996E-03 0.006325 0.134E-04 7380.0400 + 1419 -295.551744 0.111E-03 0.373980 0.991E-03 0.006325 0.134E-04 7388.8563 + 1420 -295.551745 0.111E-03 0.374001 0.990E-03 0.006325 0.134E-04 7390.9377 + 1421 -295.551741 0.110E-03 0.373970 0.990E-03 0.006324 0.134E-04 7394.2459 + 1435 -295.551753 0.110E-03 0.374060 0.984E-03 0.006326 0.133E-04 7407.4451 + 1440 -295.551755 0.110E-03 0.374080 0.982E-03 0.006326 0.133E-04 7411.0448 + 1441 -295.551751 0.110E-03 0.374048 0.982E-03 0.006326 0.133E-04 7412.2513 + 1444 -295.551747 0.110E-03 0.374014 0.981E-03 0.006325 0.133E-04 7417.7079 + 1447 -295.551751 0.109E-03 0.374046 0.979E-03 0.006326 0.132E-04 7419.9583 + 1457 -295.551745 0.109E-03 0.374005 0.974E-03 0.006325 0.132E-04 7435.9397 + 1467 -295.551737 0.108E-03 0.373902 0.970E-03 0.006324 0.131E-04 7443.2360 + 1483 -295.551749 0.108E-03 0.374030 0.965E-03 0.006326 0.131E-04 7456.7103 + 1487 -295.551746 0.108E-03 0.373997 0.964E-03 0.006325 0.130E-04 7459.6836 + 1489 -295.551749 0.108E-03 0.374035 0.964E-03 0.006326 0.130E-04 7461.0791 + 1495 -295.551742 0.108E-03 0.373958 0.962E-03 0.006325 0.130E-04 7465.7548 + 1496 -295.551746 0.108E-03 0.373997 0.962E-03 0.006325 0.130E-04 7469.4893 + 1506 -295.551742 0.107E-03 0.373962 0.959E-03 0.006325 0.130E-04 7472.5854 + 1515 -295.551737 0.107E-03 0.373898 0.955E-03 0.006324 0.129E-04 7483.4629 + 1516 -295.551740 0.107E-03 0.373933 0.955E-03 0.006325 0.129E-04 7485.5974 + 1523 -295.551742 0.107E-03 0.373958 0.954E-03 0.006325 0.129E-04 7490.8126 + 1530 -295.551755 0.106E-03 0.374077 0.951E-03 0.006326 0.129E-04 7497.7003 + 1536 -295.551760 0.106E-03 0.374143 0.952E-03 0.006327 0.129E-04 7504.9888 + 1540 -295.551769 0.106E-03 0.374205 0.950E-03 0.006328 0.128E-04 7507.8247 + 1546 -295.551763 0.106E-03 0.374160 0.949E-03 0.006327 0.129E-04 7520.2442 + 1574 -295.551781 0.105E-03 0.374366 0.942E-03 0.006329 0.127E-04 7528.6679 + 1579 -295.551785 0.105E-03 0.374398 0.940E-03 0.006329 0.126E-04 7530.4850 + 1594 -295.551776 0.104E-03 0.374287 0.935E-03 0.006328 0.126E-04 7538.5036 + 1630 -295.551765 0.103E-03 0.374193 0.926E-03 0.006327 0.125E-04 7550.3927 + 1638 -295.551778 0.103E-03 0.374319 0.925E-03 0.006329 0.125E-04 7557.0651 + 1651 -295.551776 0.103E-03 0.374327 0.920E-03 0.006328 0.124E-04 7563.0513 + 1664 -295.551778 0.102E-03 0.374348 0.914E-03 0.006328 0.123E-04 7565.0607 + 1696 -295.551789 0.101E-03 0.374453 0.907E-03 0.006329 0.122E-04 7581.9031 + 1721 -295.551793 0.100E-03 0.374450 0.898E-03 0.006330 0.121E-04 7583.9062 + 1741 -295.551784 0.996E-04 0.374381 0.893E-03 0.006329 0.120E-04 7587.6527 + 1754 -295.551789 0.975E-04 0.374411 0.876E-03 0.006330 0.117E-04 7602.6405 + 1770 -295.551774 0.969E-04 0.374262 0.871E-03 0.006328 0.117E-04 7609.2636 + 1787 -295.551786 0.965E-04 0.374360 0.867E-03 0.006330 0.116E-04 7614.6598 + 1792 -295.551792 0.963E-04 0.374433 0.866E-03 0.006330 0.116E-04 7620.1585 + 1838 -295.551807 0.952E-04 0.374554 0.855E-03 0.006332 0.115E-04 7630.0833 + 1847 -295.551800 0.951E-04 0.374494 0.854E-03 0.006331 0.115E-04 7631.7622 + 1890 -295.551807 0.942E-04 0.374557 0.847E-03 0.006332 0.113E-04 7633.6714 + 1891 -295.551807 0.941E-04 0.374558 0.846E-03 0.006332 0.113E-04 7652.9922 + 1907 -295.551805 0.935E-04 0.374562 0.841E-03 0.006332 0.113E-04 7654.8993 + 1948 -295.551824 0.924E-04 0.374713 0.831E-03 0.006334 0.111E-04 7656.3800 + 1952 -295.551824 0.923E-04 0.374704 0.830E-03 0.006334 0.111E-04 7658.2319 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.333865141003955E-003 + ------- + +.. >>>>> [ RES MEM : 9.965595 GB ] [ VIRT MEM : 20.863380 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174665.982773 s ] [ CPU TIME: 7255019.379289 s ] <<<<< .. + +* Number of generators 10485733 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.891125 GB ] [ VIRT MEM : 20.788181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 174666.245851 s ] [ CPU TIME: 7255019.641655 s ] <<<<< .. + +* Number of selectors 10485733 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9614535287907460 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.50439580 +# PT2 -0.04742279 0.00009167 +# rPT2 -0.04712431 0.00009110 +# +# E+PT2 -295.55181858 0.00009167 +# E+rPT2 -295.55152011 0.00009110 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.477013428470499E-003 + E = -295.504395796510 + Variance = 0.374648054193796 +/- 8.243707926472281E-004 + PT norm = 7.958558375110379E-002 +/- 6.941438289221318E-005 + PT2 = -4.742278782147824E-002 +/- 9.167226068730081E-005 + rPT2 = -4.712430880464659E-002 +/- 9.109527549731820E-005 + E+PT2 = -295.551818584331 +/- 9.167226068730081E-005 + E+rPT2 = -295.551520105315 +/- 9.109527549731820E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.82907909874 + Vee = 312.175375540585 + Vecp = 0.000000000000000E+000 + T = 295.291633378631 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0546 -295.57597119 + -0.0633 -295.57367815 + -0.0727 -295.57344055 + -0.0831 -295.57291821 + -0.0949 -295.57185909 + -0.1076 -295.57123250 + -0.1229 -295.57033924 + =========== =================== + +* Number of unique alpha determinants 1009693 +* Number of unique beta determinants 1009643 + +.. >>>>> [ RES MEM : 14.226849 GB ] [ VIRT MEM : 24.952503 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175100.957420 s ] [ CPU TIME: 7258492.257835 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.67495550960302 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.5043957965 0.003477 0.145E-02 + 1 -295.5142550392 0.002969 0.130E-03 + 2 -295.5144706819 0.002977 0.106E-04 + 3 -295.5145024954 0.002997 0.209E-05 + 4 -295.5145114423 0.002996 0.664E-06 + 5 -295.5145144143 0.002991 0.190E-06 + 6 -295.5145152491 0.002990 0.494E-07 + 7 -295.5145154583 0.002990 0.125E-07 + 8 -295.5145155069 0.002989 0.307E-08 + 9 -295.5145155193 0.002988 0.729E-09 + 10 -295.5145155222 0.002987 0.181E-09 + 11 -295.5145155229 0.002987 0.487E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 36.611885 GB ] [ VIRT MEM : 50.065708 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178279.304928 s ] [ CPU TIME: 7274233.871030 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.643082 GB ] [ VIRT MEM : 24.281998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178281.642701 s ] [ CPU TIME: 7274236.182830 s ] <<<<< .. + +* Energy of state 1 -295.5145155229173 +* S^2 of state 1 0.2987147136256788E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 13.634407 GB ] [ VIRT MEM : 24.281998 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178419.138080 s ] [ CPU TIME: 7275152.720662 s ] <<<<< .. + +* Number of generators 20971436 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.925861 GB ] [ VIRT MEM : 24.755981 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178431.201264 s ] [ CPU TIME: 7275407.308515 s ] <<<<< .. + +* Number of selectors 20971436 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.5145155229173 + +.. >>>>> [ RES MEM : 16.780598 GB ] [ VIRT MEM : 27.593288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178446.888976 s ] [ CPU TIME: 7276688.347091 s ] <<<<< .. + +* Number of generators 20971436 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 16.780598 GB ] [ VIRT MEM : 27.593288 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 178447.314254 s ] [ CPU TIME: 7276688.772159 s ] <<<<< .. + +* Number of selectors 20971436 +* pt2_n_tasks_max 870 +* Number of tasks 21537108 +* Number of fragmented tasks 10471 +* Number of threads for PT2 128 +* Memory (Gb) 47.17723226442933 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.559100 0.496E-02 0.372631 0.473E-01 0.005658 0.542E-03 1916.3338 + 4 -295.557613 0.370E-02 0.364418 0.330E-01 0.005423 0.446E-03 2305.7450 + 5 -295.556297 0.313E-02 0.350022 0.293E-01 0.005300 0.361E-03 2628.6112 + 6 -295.554749 0.300E-02 0.333810 0.291E-01 0.005146 0.333E-03 2980.7165 + 7 -295.554867 0.252E-02 0.332737 0.244E-01 0.005185 0.282E-03 3173.4798 + 8 -295.554732 0.217E-02 0.330137 0.212E-01 0.005186 0.243E-03 3471.1311 + 9 -295.554000 0.205E-02 0.322243 0.203E-01 0.005119 0.224E-03 3713.7276 + 10 -295.554662 0.195E-02 0.326703 0.186E-01 0.005214 0.224E-03 3757.9388 + 11 -295.554619 0.176E-02 0.325889 0.168E-01 0.005215 0.201E-03 3806.2172 + 12 -295.554689 0.160E-02 0.327496 0.154E-01 0.005209 0.184E-03 3895.4159 + 13 -295.555590 0.174E-02 0.335418 0.163E-01 0.005312 0.199E-03 3945.0504 + 14 -295.556125 0.170E-02 0.339013 0.155E-01 0.005390 0.201E-03 4127.6495 + 15 -295.556409 0.160E-02 0.341430 0.146E-01 0.005426 0.191E-03 4254.7573 + 16 -295.555534 0.174E-02 0.333793 0.157E-01 0.005321 0.207E-03 4280.5509 + 17 -295.555839 0.166E-02 0.336554 0.150E-01 0.005357 0.198E-03 4306.0292 + 18 -295.555422 0.162E-02 0.332493 0.147E-01 0.005313 0.191E-03 4358.4520 + 19 -295.555276 0.154E-02 0.331582 0.140E-01 0.005290 0.182E-03 4527.0403 + 20 -295.555316 0.146E-02 0.332505 0.133E-01 0.005286 0.173E-03 4681.6033 + 21 -295.555484 0.140E-02 0.333772 0.127E-01 0.005310 0.166E-03 4684.4554 + 22 -295.555506 0.133E-02 0.333852 0.121E-01 0.005313 0.158E-03 4754.1301 + 23 -295.555564 0.127E-02 0.334399 0.115E-01 0.005318 0.151E-03 4782.0117 + 24 -295.555576 0.122E-02 0.334859 0.110E-01 0.005315 0.145E-03 4856.5975 + 25 -295.555548 0.117E-02 0.334859 0.106E-01 0.005307 0.139E-03 4885.5234 + 26 -295.555474 0.113E-02 0.334170 0.102E-01 0.005298 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0.327474 0.923E-03 0.005223 0.119E-04 15335.1703 + 1850 -295.554781 0.100E-03 0.327469 0.919E-03 0.005223 0.118E-04 15341.2859 + 1853 -295.554778 0.100E-03 0.327444 0.918E-03 0.005222 0.118E-04 15343.8977 + 1881 -295.554767 0.992E-04 0.327355 0.909E-03 0.005221 0.117E-04 15366.4368 + 1901 -295.554764 0.986E-04 0.327341 0.903E-03 0.005221 0.116E-04 15380.6293 + 1911 -295.554763 0.983E-04 0.327317 0.901E-03 0.005221 0.116E-04 15388.6686 + 1918 -295.554774 0.981E-04 0.327411 0.899E-03 0.005222 0.116E-04 15389.7194 + 1928 -295.554754 0.969E-04 0.327249 0.891E-03 0.005219 0.114E-04 15397.3118 + 1951 -295.554770 0.962E-04 0.327401 0.884E-03 0.005221 0.113E-04 15415.9579 + 1953 -295.554769 0.961E-04 0.327390 0.884E-03 0.005221 0.113E-04 15420.2238 + 1965 -295.554767 0.958E-04 0.327363 0.881E-03 0.005221 0.113E-04 15421.4396 + 1974 -295.554776 0.956E-04 0.327427 0.878E-03 0.005222 0.113E-04 15431.2411 + 2014 -295.554757 0.944E-04 0.327288 0.868E-03 0.005219 0.111E-04 15454.3303 + 2031 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15605.1615 + 2247 -295.554774 0.872E-04 0.327483 0.803E-03 0.005221 0.103E-04 15608.0623 + 2255 -295.554778 0.871E-04 0.327510 0.802E-03 0.005222 0.102E-04 15609.3940 + 2274 -295.554774 0.868E-04 0.327464 0.799E-03 0.005221 0.102E-04 15627.1452 + 2289 -295.554767 0.865E-04 0.327402 0.796E-03 0.005220 0.102E-04 15634.5161 + 2305 -295.554761 0.860E-04 0.327360 0.793E-03 0.005220 0.101E-04 15655.3630 + 2324 -295.554758 0.856E-04 0.327326 0.789E-03 0.005219 0.101E-04 15661.4108 + 2325 -295.554755 0.857E-04 0.327293 0.789E-03 0.005219 0.101E-04 15675.1590 + 2368 -295.554744 0.848E-04 0.327176 0.781E-03 0.005218 0.996E-05 15685.8045 + 2371 -295.554739 0.848E-04 0.327132 0.781E-03 0.005217 0.996E-05 15691.1112 + 2379 -295.554736 0.846E-04 0.327103 0.780E-03 0.005217 0.995E-05 15708.0813 + 2412 -295.554739 0.842E-04 0.327102 0.775E-03 0.005218 0.990E-05 15712.8072 + 2423 -295.554737 0.839E-04 0.327098 0.773E-03 0.005217 0.987E-05 15720.9000 + 2449 -295.554737 0.834E-04 0.327076 0.768E-03 0.005218 0.980E-05 15737.2851 + 2456 -295.554737 0.832E-04 0.327070 0.766E-03 0.005218 0.979E-05 15751.4146 + 2488 -295.554738 0.827E-04 0.327083 0.762E-03 0.005218 0.972E-05 15764.1511 + 2504 -295.554739 0.824E-04 0.327102 0.760E-03 0.005218 0.969E-05 15775.7263 + 2513 -295.554742 0.823E-04 0.327137 0.758E-03 0.005218 0.968E-05 15793.9076 + 2533 -295.554713 0.805E-04 0.326916 0.742E-03 0.005214 0.944E-05 15798.4928 + 2547 -295.554713 0.802E-04 0.326907 0.740E-03 0.005214 0.942E-05 15799.5088 + 2548 -295.554713 0.802E-04 0.326902 0.740E-03 0.005214 0.941E-05 15840.8603 + 2659 -295.554711 0.783E-04 0.326881 0.723E-03 0.005214 0.920E-05 15846.1405 + 2670 -295.554714 0.781E-04 0.326903 0.720E-03 0.005215 0.918E-05 15848.1770 + 2677 -295.554712 0.780E-04 0.326885 0.720E-03 0.005214 0.917E-05 15849.2233 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.213924866750805E-003 + ------- + +.. >>>>> [ RES MEM : 15.636990 GB ] [ VIRT MEM : 27.514416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194381.208894 s ] [ CPU TIME: 9294483.365565 s ] <<<<< .. + +* Number of generators 20971436 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.637001 GB ] [ VIRT MEM : 27.514416 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 194381.712261 s ] [ CPU TIME: 9294483.867742 s ] <<<<< .. + +* Number of selectors 20971436 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9673716666788487 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.51451552 +# PT2 -0.04019497 0.00007785 +# rPT2 -0.03998649 0.00007745 +# +# E+PT2 -295.55471050 0.00007785 +# E+rPT2 -295.55450201 0.00007745 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 2.987147136256788E-003 + E = -295.514515522917 + Variance = 0.326892859257615 +/- 7.186820484431176E-004 + PT norm = 7.220751253679084E-002 +/- 6.332181752573257E-005 + PT2 = -4.019497483087836E-002 +/- 7.784908567884837E-005 + rPT2 = -3.998648828527373E-002 +/- 7.744529174639904E-005 + E+PT2 = -295.554710497748 +/- 7.784908567884837E-005 + E+rPT2 = -295.554502011203 +/- 7.744529174639904E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.83975081419 + Vee = 312.154796700725 + Vecp = 0.000000000000000E+000 + T = 295.312764207528 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0471 -295.57120682 + -0.0546 -295.57341374 + -0.0633 -295.57308775 + -0.0727 -295.57311880 + -0.0831 -295.57284251 + -0.0949 -295.57208736 + -0.1076 -295.57156530 + =========== =================== + +* Number of unique alpha determinants 1744510 +* Number of unique beta determinants 1745848 + +.. >>>>> [ RES MEM : 22.181492 GB ] [ VIRT MEM : 33.301044 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 195634.949162 s ] [ CPU TIME: 9302422.424397 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 67.91398454084992 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.5145155229 0.002987 0.124E-02 + 1 -295.5231610564 0.002501 0.102E-03 + 2 -295.5233535820 0.002514 0.911E-05 + 3 -295.5233823284 0.002535 0.181E-05 + 4 -295.5233907837 0.002535 0.626E-06 + 5 -295.5233936534 0.002531 0.192E-06 + 6 -295.5233944947 0.002531 0.618E-07 +Program exited with code 255. +Wall time: 56:18:05 + diff --git a/output/tetrazine_opt.fci2.out b/output/tetrazine_opt.fci2.out new file mode 100644 index 0000000..2b9d5bf --- /dev/null +++ b/output/tetrazine_opt.fci2.out @@ -0,0 +1,2427 @@ +Master : irene4385 +Slaves : irene4389,irene4395,irene5315,irene5323,irene4386,irene5303,irene5316,irene6153,irene6222 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 tetrazine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 24/06/2021 22:41:27 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : tetrazine_opt + + +Task server running : tcp://10.131.2.26:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000285 s ] [ CPU TIME: 0.041861 s ] <<<<< .. + +* mo_num 94 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018612 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.043548 s ] [ CPU TIME: 0.264772 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047434 s ] [ CPU TIME: 0.753979 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.051654 s ] [ CPU TIME: 1.289730 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063153 s ] [ CPU TIME: 2.750545 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019165 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.067457 s ] [ CPU TIME: 3.293505 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019165 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068192 s ] [ CPU TIME: 3.386961 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.071494 s ] [ CPU TIME: 3.792029 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072178 s ] [ CPU TIME: 3.879339 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.076757 s ] [ CPU TIME: 4.396892 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.081229 s ] [ CPU TIME: 4.911678 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082433 s ] [ CPU TIME: 5.065159 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019505 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.085517 s ] [ CPU TIME: 5.450310 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021984 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.148993 s ] [ CPU TIME: 9.419504 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022179 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.151541 s ] [ CPU TIME: 9.748765 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022266 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.154610 s ] [ CPU TIME: 10.139425 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022270 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.157920 s ] [ CPU TIME: 10.559080 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022278 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160565 s ] [ CPU TIME: 10.896880 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 288.183763000000 s + wall time : 2.45095610618591 s ( x 117.580140367532 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.126785 GB ] [ VIRT MEM : 8.943726 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.516353 s ] [ CPU TIME: 291.245710 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.746864 GB ] [ VIRT MEM : 11.365578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.582663 s ] [ CPU TIME: 298.101492 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.746864 GB ] [ VIRT MEM : 11.365578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.583389 s ] [ CPU TIME: 298.197446 s ] <<<<< .. + + 2.000000 % in 3.24245190620422 s 190.150753021240 MB + Molecular integrals provided: + Size of MO map 190.149932861328 MB + Number of MO integrals: 9967352 + cpu time : 362.489198000000 s + wall time : 3.98249506950378 s ( x 91.0206269370638 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.935200 GB ] [ VIRT MEM : 9.763329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.505164 s ] [ CPU TIME: 654.536526 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.935200 GB ] [ VIRT MEM : 9.763329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.513439 s ] [ CPU TIME: 655.588816 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 20971520 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.935200 GB ] [ VIRT MEM : 9.763329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.542259 s ] [ CPU TIME: 659.249760 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.935253 GB ] [ VIRT MEM : 9.763329 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.542984 s ] [ CPU TIME: 659.343095 s ] <<<<< .. + +* Dimension of the psi arrays 20971520 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 2.190365 GB ] [ VIRT MEM : 11.014313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 100.176381 s ] [ CPU TIME: 1489.776999 s ] <<<<< .. + + Read psi_coef 20971520 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 2.499821 GB ] [ VIRT MEM : 11.327797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.087682 s ] [ CPU TIME: 1687.151230 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.499821 GB ] [ VIRT MEM : 11.327797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.088307 s ] [ CPU TIME: 1687.151516 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.499821 GB ] [ VIRT MEM : 11.327797 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 121.088902 s ] [ CPU TIME: 1687.151769 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1009693 +* Number of unique beta determinants 1009643 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 6.573112 GB ] [ VIRT MEM : 17.836723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.342373 s ] [ CPU TIME: 2744.902723 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 6.573292 GB ] [ VIRT MEM : 17.836723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.343131 s ] [ CPU TIME: 2744.955196 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 6.573292 GB ] [ VIRT MEM : 17.836723 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.434157 s ] [ CPU TIME: 2747.099934 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 6.585896 GB ] [ VIRT MEM : 17.892208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.584081 s ] [ CPU TIME: 2766.084609 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 6.585896 GB ] [ VIRT MEM : 17.892208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.584788 s ] [ CPU TIME: 2766.178494 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 6.587440 GB ] [ VIRT MEM : 17.892208 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.675930 s ] [ CPU TIME: 2777.824000 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 6.410469 GB ] [ VIRT MEM : 16.547157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 504.890307 s ] [ CPU TIME: 3356.351804 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.410469 GB ] [ VIRT MEM : 16.547157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 504.890622 s ] [ CPU TIME: 3356.396572 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 6.410469 GB ] [ VIRT MEM : 16.547157 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 504.891374 s ] [ CPU TIME: 3356.491554 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 7.558407 GB ] [ VIRT MEM : 17.642876 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 505.808855 s ] [ CPU TIME: 3382.197631 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.559631 GB ] [ VIRT MEM : 17.643009 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 506.293728 s ] [ CPU TIME: 3405.245155 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.414164 s ] [ CPU TIME: 3488.394632 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.414873 s ] [ CPU TIME: 3488.394931 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.415496 s ] [ CPU TIME: 3488.395188 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.416077 s ] [ CPU TIME: 3488.395438 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.416657 s ] [ CPU TIME: 3488.395680 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.418129 s ] [ CPU TIME: 3488.396146 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.418728 s ] [ CPU TIME: 3488.396406 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 8.361290 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.419315 s ] [ CPU TIME: 3488.396668 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 8.378742 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.432547 s ] [ CPU TIME: 3490.066827 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 8.378742 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.433277 s ] [ CPU TIME: 3490.163500 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 8.378742 GB ] [ VIRT MEM : 18.568779 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.436433 s ] [ CPU TIME: 3490.564694 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.003769 GB ] [ VIRT MEM : 19.194271 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.623647 s ] [ CPU TIME: 3513.936130 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 9.145794 GB ] [ VIRT MEM : 19.351013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.839335 s ] [ CPU TIME: 3541.510398 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 9.145794 GB ] [ VIRT MEM : 19.351013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.900229 s ] [ CPU TIME: 3549.248425 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 9.145794 GB ] [ VIRT MEM : 19.351013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.933512 s ] [ CPU TIME: 3553.478159 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.145794 GB ] [ VIRT MEM : 19.351013 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.933764 s ] [ CPU TIME: 3553.511338 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.67495550960302 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.5145155229 0.002987 0.578E-10 + 1 -295.5145155231 0.002987 0.205E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 22.609566 GB ] [ VIRT MEM : 45.044250 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1162.579109 s ] [ CPU TIME: 4939.194656 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.015762 GB ] [ VIRT MEM : 19.260540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1163.325187 s ] [ CPU TIME: 4939.939133 s ] <<<<< .. + +* Energy of state 1 -295.5145155230721 +* S^2 of state 1 0.2987112303131200E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 8.219315 GB ] [ VIRT MEM : 18.463165 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1303.408239 s ] [ CPU TIME: 5901.698440 s ] <<<<< .. + +* Number of generators 20971438 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 9.000622 GB ] [ VIRT MEM : 19.245399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1304.189308 s ] [ CPU TIME: 5904.026518 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 9.163181 GB ] [ VIRT MEM : 19.402142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1304.419977 s ] [ CPU TIME: 5933.501957 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 9.163181 GB ] [ VIRT MEM : 19.402142 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1304.423230 s ] [ CPU TIME: 5933.921852 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.211563 GB ] [ VIRT MEM : 19.319290 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1315.436218 s ] [ CPU TIME: 6138.135605 s ] <<<<< .. + +* Number of selectors 20971438 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 12.028797 GB ] [ VIRT MEM : 22.133282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1316.752564 s ] [ CPU TIME: 6164.354774 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.5145155230721 + +.. >>>>> [ RES MEM : 13.995712 GB ] [ VIRT MEM : 24.091141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1328.600790 s ] [ CPU TIME: 7315.521973 s ] <<<<< .. + +* Number of generators 20971438 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 13.995712 GB ] [ VIRT MEM : 24.091141 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1329.038054 s ] [ CPU TIME: 7315.959101 s ] <<<<< .. + +* Number of selectors 20971438 +* pt2_n_tasks_max 870 +* Number of tasks 21537110 +* Number of fragmented tasks 10471 +* Number of threads for PT2 128 +* Memory (Gb) 47.17723233349621 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 88 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 39.118382 GB ] [ VIRT MEM : 53.621117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1380.979020 s ] [ CPU TIME: 8461.082520 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 50.159866 GB ] [ VIRT MEM : 68.146481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1393.043620 s ] [ CPU TIME: 9942.332919 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 50.161720 GB ] [ VIRT MEM : 68.146481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1393.044635 s ] [ CPU TIME: 9942.469053 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 50.163544 GB ] [ VIRT MEM : 68.146481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1393.045934 s ] [ CPU TIME: 9942.634636 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 50.164898 GB ] [ VIRT MEM : 68.146481 GB ] <<<<< .. 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-295.554899 0.108E-03 0.328329 0.100E-02 0.005238 0.127E-04 16269.9139 + 1569 -295.554905 0.108E-03 0.328394 0.999E-03 0.005239 0.127E-04 16279.9612 + 1576 -295.554902 0.108E-03 0.328383 0.995E-03 0.005239 0.126E-04 16299.0258 + 1582 -295.554900 0.108E-03 0.328344 0.993E-03 0.005239 0.126E-04 16316.9354 + 1597 -295.554886 0.107E-03 0.328196 0.987E-03 0.005237 0.125E-04 16332.8006 + 1601 -295.554884 0.107E-03 0.328169 0.985E-03 0.005237 0.125E-04 16338.7422 + 1608 -295.554888 0.106E-03 0.328200 0.982E-03 0.005238 0.125E-04 16351.8722 + 1611 -295.554887 0.106E-03 0.328192 0.981E-03 0.005237 0.125E-04 16357.7523 + 1614 -295.554890 0.106E-03 0.328229 0.980E-03 0.005238 0.124E-04 16366.8700 + 1621 -295.554876 0.106E-03 0.328096 0.977E-03 0.005236 0.124E-04 16385.4773 + 1629 -295.554876 0.105E-03 0.328105 0.973E-03 0.005236 0.124E-04 16394.8281 + 1632 -295.554882 0.105E-03 0.328181 0.974E-03 0.005237 0.124E-04 16401.6812 + 1633 -295.554880 0.105E-03 0.328170 0.973E-03 0.005236 0.124E-04 16412.9851 + 1643 -295.554883 0.105E-03 0.328212 0.969E-03 0.005237 0.123E-04 16421.8983 + 1646 -295.554899 0.105E-03 0.328359 0.972E-03 0.005238 0.123E-04 16426.3337 + 1652 -295.554891 0.105E-03 0.328296 0.970E-03 0.005237 0.123E-04 16444.6351 + 1656 -295.554877 0.105E-03 0.328160 0.970E-03 0.005236 0.123E-04 16446.5279 + 1661 -295.554879 0.105E-03 0.328173 0.968E-03 0.005236 0.123E-04 16457.7073 + 1671 -295.554874 0.104E-03 0.328117 0.964E-03 0.005236 0.122E-04 16478.5111 + 1677 -295.554871 0.104E-03 0.328088 0.961E-03 0.005235 0.122E-04 16482.8113 + 1681 -295.554878 0.104E-03 0.328166 0.960E-03 0.005236 0.122E-04 16488.4107 + 1686 -295.554878 0.104E-03 0.328169 0.959E-03 0.005236 0.122E-04 16499.5734 + 1691 -295.554882 0.104E-03 0.328211 0.957E-03 0.005236 0.122E-04 16517.2127 + 1704 -295.554886 0.103E-03 0.328253 0.952E-03 0.005237 0.121E-04 16530.1078 + 1715 -295.554899 0.102E-03 0.328374 0.947E-03 0.005238 0.120E-04 16540.4216 + 1733 -295.554895 0.102E-03 0.328327 0.941E-03 0.005238 0.119E-04 16555.3278 + 1742 -295.554893 0.101E-03 0.328330 0.937E-03 0.005237 0.119E-04 16563.3955 + 1748 -295.554887 0.101E-03 0.328287 0.935E-03 0.005236 0.118E-04 16572.5661 + 1756 -295.554881 0.101E-03 0.328252 0.932E-03 0.005235 0.118E-04 16579.3003 + 1770 -295.554868 0.100E-03 0.328135 0.928E-03 0.005234 0.118E-04 16592.8355 + 1786 -295.554852 0.998E-04 0.327997 0.923E-03 0.005232 0.117E-04 16596.3617 + 1794 -295.554852 0.997E-04 0.327991 0.921E-03 0.005232 0.117E-04 16599.8594 + 1812 -295.554874 0.993E-04 0.328192 0.917E-03 0.005235 0.116E-04 16613.1589 + 1813 -295.554876 0.992E-04 0.328206 0.917E-03 0.005235 0.116E-04 16620.8997 + 1846 -295.554878 0.981E-04 0.328228 0.907E-03 0.005235 0.115E-04 16638.1623 + 1856 -295.554870 0.977E-04 0.328154 0.903E-03 0.005234 0.114E-04 16645.5850 + 1868 -295.554865 0.975E-04 0.328109 0.900E-03 0.005233 0.114E-04 16658.0680 + 1877 -295.554858 0.973E-04 0.328036 0.900E-03 0.005233 0.114E-04 16674.5415 + 1895 -295.554858 0.967E-04 0.328037 0.894E-03 0.005233 0.113E-04 16678.5051 + 1899 -295.554855 0.966E-04 0.328008 0.892E-03 0.005232 0.113E-04 16680.8030 + 1904 -295.554854 0.964E-04 0.328007 0.890E-03 0.005232 0.113E-04 16690.3022 + 1923 -295.554877 0.963E-04 0.328219 0.890E-03 0.005235 0.113E-04 16706.1804 + 1933 -295.554876 0.951E-04 0.328234 0.882E-03 0.005234 0.111E-04 16712.7861 + 1958 -295.554882 0.944E-04 0.328284 0.875E-03 0.005235 0.110E-04 16721.6592 + 1968 -295.554880 0.942E-04 0.328249 0.873E-03 0.005235 0.110E-04 16726.9095 + 1986 -295.554884 0.939E-04 0.328289 0.870E-03 0.005236 0.110E-04 16752.9981 + 2010 -295.554872 0.933E-04 0.328209 0.865E-03 0.005234 0.109E-04 16758.3105 + 2015 -295.554870 0.931E-04 0.328181 0.863E-03 0.005234 0.109E-04 16761.8872 + 2018 -295.554866 0.930E-04 0.328141 0.862E-03 0.005233 0.109E-04 16765.3480 + 2032 -295.554867 0.926E-04 0.328150 0.858E-03 0.005233 0.108E-04 16773.4124 + 2054 -295.554872 0.922E-04 0.328202 0.853E-03 0.005234 0.108E-04 16790.0723 + 2059 -295.554870 0.919E-04 0.328169 0.851E-03 0.005234 0.107E-04 16795.8283 + 2062 -295.554867 0.919E-04 0.328143 0.851E-03 0.005233 0.107E-04 16797.7385 + 2074 -295.554855 0.917E-04 0.328060 0.849E-03 0.005232 0.107E-04 16815.6180 + 2118 -295.554875 0.908E-04 0.328296 0.842E-03 0.005233 0.106E-04 16844.9522 + 2130 -295.554884 0.907E-04 0.328375 0.841E-03 0.005234 0.106E-04 16858.8488 + 2146 -295.554878 0.904E-04 0.328314 0.838E-03 0.005234 0.106E-04 16866.8486 + 2169 -295.554870 0.898E-04 0.328230 0.833E-03 0.005233 0.105E-04 16882.9264 + 2177 -295.554865 0.895E-04 0.328196 0.831E-03 0.005232 0.104E-04 16887.6287 + 2206 -295.554868 0.879E-04 0.328241 0.817E-03 0.005233 0.103E-04 16912.9795 + 2243 -295.554843 0.871E-04 0.328019 0.809E-03 0.005230 0.102E-04 16933.9641 + 2255 -295.554841 0.868E-04 0.327990 0.806E-03 0.005230 0.101E-04 16935.8774 + 2266 -295.554844 0.866E-04 0.328019 0.803E-03 0.005230 0.101E-04 16947.2559 + 2277 -295.554836 0.863E-04 0.327946 0.801E-03 0.005229 0.101E-04 16952.0995 + 2300 -295.554831 0.859E-04 0.327909 0.797E-03 0.005228 0.100E-04 16972.6937 + 2305 -295.554832 0.857E-04 0.327914 0.795E-03 0.005229 0.100E-04 16973.7716 + 2335 -295.554824 0.853E-04 0.327826 0.790E-03 0.005228 0.996E-05 16998.5701 + 2370 -295.554831 0.845E-04 0.327907 0.783E-03 0.005229 0.988E-05 17015.5068 + 2373 -295.554831 0.844E-04 0.327912 0.782E-03 0.005228 0.987E-05 17021.0551 + 2376 -295.554833 0.845E-04 0.327925 0.782E-03 0.005229 0.988E-05 17030.8505 + 2397 -295.554832 0.842E-04 0.327896 0.780E-03 0.005229 0.985E-05 17046.1148 + 2425 -295.554845 0.836E-04 0.328004 0.774E-03 0.005230 0.977E-05 17054.3925 + 2427 -295.554843 0.835E-04 0.327988 0.774E-03 0.005230 0.977E-05 17060.3157 + 2460 -295.554843 0.829E-04 0.327967 0.768E-03 0.005230 0.969E-05 17062.8317 + 2462 -295.554845 0.828E-04 0.327995 0.768E-03 0.005231 0.968E-05 17091.1849 + 2489 -295.554854 0.824E-04 0.328079 0.764E-03 0.005232 0.964E-05 17109.8374 + 2510 -295.554861 0.820E-04 0.328135 0.760E-03 0.005232 0.959E-05 17120.4039 + 2512 -295.554862 0.820E-04 0.328155 0.760E-03 0.005233 0.959E-05 17127.0364 + 2533 -295.554839 0.805E-04 0.327968 0.747E-03 0.005230 0.940E-05 17131.3996 + 2534 -295.554839 0.805E-04 0.327968 0.747E-03 0.005230 0.940E-05 17174.7279 + 2635 -295.554866 0.788E-04 0.328158 0.730E-03 0.005233 0.922E-05 17179.4552 + 2642 -295.554865 0.786E-04 0.328157 0.729E-03 0.005233 0.920E-05 17180.9539 + 2647 -295.554864 0.785E-04 0.328142 0.728E-03 0.005233 0.919E-05 17182.2345 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.232935591962815E-003 + ------- + +.. >>>>> [ RES MEM : 14.359951 GB ] [ VIRT MEM : 26.035030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18598.300547 s ] [ CPU TIME: 2195463.254411 s ] <<<<< .. + +* Number of generators 20971438 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.359962 GB ] [ VIRT MEM : 26.035030 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18598.786553 s ] [ CPU TIME: 2195463.740193 s ] <<<<< .. + +* Number of selectors 20971438 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9672534842315423 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.51451552 +# PT2 -0.04034626 0.00007836 +# rPT2 -0.04013623 0.00007795 +# +# E+PT2 -295.55486178 0.00007836 +# E+rPT2 -295.55465175 0.00007795 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 2.987112303131200E-003 + E = -295.514515523072 + Variance = 0.328126381080907 +/- 7.262717077358605E-004 + PT norm = 7.233903228522492E-002 +/- 6.336100051983163E-005 + PT2 = -4.034625623889928E-002 +/- 7.835879301532865E-005 + rPT2 = -4.013622595357973E-002 +/- 7.795088107532472E-005 + E+PT2 = -295.554861779311 +/- 7.835879301532865E-005 + E+rPT2 = -295.554651749026 +/- 7.795088107532472E-005 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 15.219353 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18607.942414 s ] [ CPU TIME: 2196458.087171 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.83975850194 + Vee = 312.154801471305 + Vecp = 0.000000000000000E+000 + T = 295.312767124548 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 15.222828 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18632.164390 s ] [ CPU TIME: 2199558.244602 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 15.222836 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18632.201264 s ] [ CPU TIME: 2199562.925222 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 15.222836 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18632.471723 s ] [ CPU TIME: 2199587.374475 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 15.222839 GB ] [ VIRT MEM : 26.113159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18632.513955 s ] [ CPU TIME: 2199592.721783 s ] <<<<< .. + +* Number of unique alpha determinants 1745441 +* Number of unique beta determinants 1745383 +* Saved determinants 41943040 + +.. >>>>> [ RES MEM : 21.535843 GB ] [ VIRT MEM : 32.169323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20301.172957 s ] [ CPU TIME: 2205451.323708 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 67.91184822469950 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.5145155231 0.002987 0.124E-02 + 1 -295.5231631872 0.002501 0.102E-03 + 2 -295.5233556419 0.002516 0.917E-05 + 3 -295.5233845660 0.002538 0.181E-05 + 4 -295.5233930628 0.002538 0.618E-06 + 5 -295.5233958761 0.002534 0.183E-06 + 6 -295.5233966597 0.002533 0.553E-07 + 7 -295.5233969110 0.002533 0.162E-07 + 8 -295.5233969838 0.002533 0.437E-08 + 9 -295.5233970017 0.002533 0.107E-08 + 10 -295.5233970060 0.002533 0.252E-09 + 11 -295.5233970070 0.002533 0.637E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 67.230209 GB ] [ VIRT MEM : 83.399567 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31247.135944 s ] [ CPU TIME: 2236951.459192 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.292755 GB ] [ VIRT MEM : 31.834606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31251.678882 s ] [ CPU TIME: 2236955.984560 s ] <<<<< .. + +* Energy of state 1 -295.5233970069590 +* S^2 of state 1 0.2532601710402372E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 21.285816 GB ] [ VIRT MEM : 31.834606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31546.695598 s ] [ CPU TIME: 2238904.077670 s ] <<<<< .. + +* Number of generators 41942861 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.316414 GB ] [ VIRT MEM : 32.866169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31572.214648 s ] [ CPU TIME: 2239291.841513 s ] <<<<< .. + +* Number of selectors 41942861 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.5233970069590 + +.. >>>>> [ RES MEM : 28.632271 GB ] [ VIRT MEM : 39.148705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31597.324778 s ] [ CPU TIME: 2240995.426977 s ] <<<<< .. + +* Number of generators 41942861 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.632271 GB ] [ VIRT MEM : 39.148705 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31598.286447 s ] [ CPU TIME: 2240996.386574 s ] <<<<< .. + +* Number of selectors 41942861 +* pt2_n_tasks_max 870 +* Number of tasks 42541328 +* Number of fragmented tasks 11432 +* Number of threads for PT2 128 +* Memory (Gb) 49.46394773375243 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -295.556490 0.149E-02 0.272436 0.183E-01 0.004241 0.157E-03 4138.4036 + 4 -295.557402 0.141E-02 0.283012 0.169E-01 0.004324 0.139E-03 4953.7503 + 5 -295.557510 0.107E-02 0.283513 0.128E-01 0.004340 0.106E-03 5642.8794 + 6 -295.558120 0.108E-02 0.287967 0.113E-01 0.004415 0.116E-03 6406.7878 + 7 -295.556947 0.152E-02 0.277356 0.146E-01 0.004274 0.177E-03 6866.4338 + 8 -295.556957 0.131E-02 0.275351 0.127E-01 0.004304 0.155E-03 7518.7426 + 9 -295.556577 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0.004305 0.840E-05 36558.3279 + 3279 -295.557598 0.736E-04 0.286661 0.699E-03 0.004305 0.840E-05 36561.8829 + 3291 -295.557592 0.735E-04 0.286601 0.697E-03 0.004304 0.838E-05 36573.6292 + 3295 -295.557588 0.735E-04 0.286568 0.697E-03 0.004304 0.838E-05 36581.7897 + 3301 -295.557620 0.723E-04 0.286812 0.688E-03 0.004308 0.822E-05 36589.4541 + 3355 -295.557635 0.718E-04 0.286973 0.682E-03 0.004310 0.817E-05 36614.6451 + 3371 -295.557634 0.715E-04 0.286955 0.680E-03 0.004310 0.813E-05 36616.2933 + 3376 -295.557634 0.714E-04 0.286949 0.679E-03 0.004309 0.813E-05 36617.8882 + 3378 -295.557633 0.714E-04 0.286938 0.679E-03 0.004309 0.812E-05 36621.6988 + 3380 -295.557633 0.713E-04 0.286938 0.678E-03 0.004309 0.812E-05 36626.4515 + 3381 -295.557634 0.713E-04 0.286946 0.678E-03 0.004309 0.812E-05 36701.4304 + 3407 -295.557631 0.711E-04 0.286925 0.676E-03 0.004309 0.808E-05 36715.1345 + 3413 -295.557629 0.710E-04 0.286900 0.675E-03 0.004309 0.807E-05 36723.4536 + 3415 -295.557629 0.709E-04 0.286907 0.675E-03 0.004309 0.807E-05 36738.7306 + 3432 -295.557636 0.707E-04 0.286986 0.673E-03 0.004310 0.804E-05 36746.1465 + 3434 -295.557636 0.707E-04 0.286981 0.673E-03 0.004310 0.804E-05 36750.0156 + 3439 -295.557635 0.706E-04 0.286983 0.672E-03 0.004309 0.803E-05 36759.7500 + 3488 -295.557628 0.699E-04 0.286928 0.666E-03 0.004308 0.796E-05 36762.5813 + 3494 -295.557623 0.699E-04 0.286880 0.665E-03 0.004308 0.795E-05 36765.1439 + 3496 -295.557623 0.698E-04 0.286878 0.665E-03 0.004308 0.795E-05 36771.4203 + 3503 -295.557623 0.697E-04 0.286884 0.664E-03 0.004308 0.794E-05 36781.4056 + 3508 -295.557624 0.697E-04 0.286892 0.663E-03 0.004308 0.793E-05 36782.7462 + 3509 -295.557624 0.697E-04 0.286888 0.663E-03 0.004308 0.793E-05 36786.3651 + 3512 -295.557624 0.696E-04 0.286887 0.663E-03 0.004308 0.793E-05 36788.2707 + 3514 -295.557626 0.696E-04 0.286912 0.662E-03 0.004308 0.792E-05 36792.4348 + 3517 -295.557626 0.696E-04 0.286914 0.662E-03 0.004308 0.792E-05 36796.4467 + 3520 -295.557622 0.696E-04 0.286872 0.662E-03 0.004308 0.792E-05 36801.5010 + 3523 -295.557625 0.695E-04 0.286900 0.662E-03 0.004308 0.791E-05 36805.0950 + 3524 -295.557623 0.695E-04 0.286886 0.662E-03 0.004308 0.792E-05 36811.8840 + 3526 -295.557622 0.695E-04 0.286878 0.661E-03 0.004308 0.791E-05 36869.2740 + 3538 -295.557622 0.694E-04 0.286875 0.660E-03 0.004308 0.790E-05 36893.8061 + 3552 -295.557621 0.692E-04 0.286873 0.658E-03 0.004308 0.788E-05 36904.2964 + 3554 -295.557622 0.692E-04 0.286878 0.658E-03 0.004308 0.787E-05 36909.2041 + 3564 -295.557625 0.691E-04 0.286918 0.657E-03 0.004308 0.786E-05 36916.6969 + 3567 -295.557627 0.691E-04 0.286944 0.657E-03 0.004308 0.786E-05 36919.8837 + 3573 -295.557631 0.690E-04 0.286966 0.657E-03 0.004309 0.785E-05 36925.1572 + 3625 -295.557628 0.684E-04 0.286955 0.651E-03 0.004308 0.778E-05 36940.3372 + 3626 -295.557628 0.684E-04 0.286954 0.651E-03 0.004308 0.778E-05 37029.0459 + 3702 -295.557630 0.676E-04 0.286969 0.644E-03 0.004308 0.769E-05 37035.6830 + 3704 -295.557626 0.676E-04 0.286941 0.644E-03 0.004308 0.769E-05 37038.7805 + 3711 -295.557628 0.676E-04 0.286960 0.644E-03 0.004308 0.768E-05 37040.1781 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.308069128076819E-003 + ------- + +.. >>>>> [ RES MEM : 25.764858 GB ] [ VIRT MEM : 37.770782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68808.187368 s ] [ CPU TIME: 6950208.749466 s ] <<<<< .. + +* Number of generators 41942861 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.764870 GB ] [ VIRT MEM : 37.770782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68809.141324 s ] [ CPU TIME: 6950209.702503 s ] <<<<< .. + +* Number of selectors 41942861 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9722560289838198 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.52339701 +# PT2 -0.03423009 0.00006753 +# rPT2 -0.03408326 0.00006724 +# +# E+PT2 -295.55762710 0.00006753 +# E+rPT2 -295.55748027 0.00006724 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 2.532601710402372E-003 + E = -295.523397006959 + Variance = 0.286949466723438 +/- 6.432547940615219E-004 + PT norm = 6.563588293058012E-002 +/- 5.851359548436137E-005 + PT2 = -3.423009427253527E-002 +/- 6.752988965091694E-005 + rPT2 = -3.408326122705881E-002 +/- 6.724021416012842E-005 + E+PT2 = -295.557627101232 +/- 6.752988965091694E-005 + E+rPT2 = -295.557480268186 +/- 6.724021416012842E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.84636393557 + Vee = 312.134515776843 + Vecp = 0.000000000000000E+000 + T = 295.330776768746 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0401 -295.57340720 + =========== =================== + +* Number of unique alpha determinants 3028645 +* Number of unique beta determinants 3030720 +* Saved determinants 83886080 + +.. >>>>> [ RES MEM : 40.427677 GB ] [ VIRT MEM : 51.109360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 73343.707058 s ] [ CPU TIME: 6981209.134554 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 133.4081929065287 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.5233970068 0.002533 0.104E-02 + 1 -295.5308610466 0.002104 0.784E-04 + 2 -295.5310304042 0.002121 0.752E-05 diff --git a/output/tetrazine_opt.fci3.out b/output/tetrazine_opt.fci3.out new file mode 100644 index 0000000..20d1d73 --- /dev/null +++ b/output/tetrazine_opt.fci3.out @@ -0,0 +1,720 @@ +Master : irene5111 +Slaves : irene5498,irene5500,irene6006,irene5981,irene5497,irene5982,irene5499,irene5664,irene5424 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 tetrazine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 26/06/2021 19:25:24 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : tetrazine_opt + + +Task server running : tcp://10.131.8.32:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000283 s ] [ CPU TIME: 0.043770 s ] <<<<< .. + +* mo_num 94 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018848 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.068786 s ] [ CPU TIME: 3.017175 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018963 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.074011 s ] [ CPU TIME: 3.677359 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018963 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094068 s ] [ CPU TIME: 6.225011 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018963 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.199005 s ] [ CPU TIME: 19.551028 s ] <<<<< .. + + AO map initialized : 12753775 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019173 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.237937 s ] [ CPU TIME: 24.491074 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019173 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.238944 s ] [ CPU TIME: 24.619353 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.280657 s ] [ CPU TIME: 29.898462 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.281428 s ] [ CPU TIME: 29.997683 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.363798 s ] [ CPU TIME: 40.415330 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.369713 s ] [ CPU TIME: 41.119859 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.371248 s ] [ CPU TIME: 41.315720 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.414048 s ] [ CPU TIME: 46.737448 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021992 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.484964 s ] [ CPU TIME: 52.095386 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022217 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.498749 s ] [ CPU TIME: 53.851330 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022270 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.505870 s ] [ CPU TIME: 54.756399 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022278 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.516828 s ] [ CPU TIME: 56.148751 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022285 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.525703 s ] [ CPU TIME: 57.276678 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 0.000000 1.260543 +C 6.000000 0.000000 0.000000 -1.260543 +N 7.000000 0.000000 1.194211 0.661330 +N 7.000000 0.000000 -1.194211 0.661330 +N 7.000000 0.000000 1.194211 -0.661330 +N 7.000000 0.000000 -1.194211 -0.661330 +H 1.000000 0.000000 0.000000 2.338174 +H 1.000000 0.000000 0.000000 -2.338174 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0776 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 73.1072196960449 MB + Number of AO integrals : 6529765 + cpu time : 315.090861000000 s + wall time : 2.67880511283875 s ( x 117.623659701805 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.123821 GB ] [ VIRT MEM : 8.947601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.880496 s ] [ CPU TIME: 335.008867 s ] <<<<< .. + + Read mo_coef + Buffers : 29.37022 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.746658 GB ] [ VIRT MEM : 11.111046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.956281 s ] [ CPU TIME: 343.149029 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.746658 GB ] [ VIRT MEM : 11.111046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.959726 s ] [ CPU TIME: 343.591336 s ] <<<<< .. + + 4.000000 % in 3.11761522293091 s 190.153194427490 MB + Molecular integrals provided: + Size of MO map 190.153022766113 MB + Number of MO integrals: 9967426 + cpu time : 356.919486000000 s + wall time : 3.85290598869324 s ( x 92.6364378075713 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.912292 GB ] [ VIRT MEM : 9.754478 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.756746 s ] [ CPU TIME: 694.894268 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.912292 GB ] [ VIRT MEM : 9.754478 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.770956 s ] [ CPU TIME: 696.698660 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.912498 GB ] [ VIRT MEM : 9.754478 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.826196 s ] [ CPU TIME: 703.715896 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.912498 GB ] [ VIRT MEM : 9.754478 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.827231 s ] [ CPU TIME: 703.847958 s ] <<<<< .. + +* Dimension of the psi arrays 83886080 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 5.917789 GB ] [ VIRT MEM : 14.755463 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 350.344063 s ] [ CPU TIME: 3852.541383 s ] <<<<< .. + + Read psi_coef 83886080 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 7.168022 GB ] [ VIRT MEM : 16.006447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 433.663844 s ] [ CPU TIME: 4695.676761 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 7.168060 GB ] [ VIRT MEM : 16.006447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 433.664525 s ] [ CPU TIME: 4695.677048 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.168060 GB ] [ VIRT MEM : 16.006447 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 433.665286 s ] [ CPU TIME: 4695.677287 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 3028645 +* Number of unique beta determinants 3030720 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.630245 GB ] [ VIRT MEM : 35.653160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.283642 s ] [ CPU TIME: 9143.179087 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.630253 GB ] [ VIRT MEM : 35.653160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.284440 s ] [ CPU TIME: 9143.256278 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 20.630253 GB ] [ VIRT MEM : 35.653160 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.286063 s ] [ CPU TIME: 9143.408113 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.640697 GB ] [ VIRT MEM : 35.708645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.457686 s ] [ CPU TIME: 9165.128164 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.640697 GB ] [ VIRT MEM : 35.708645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.461414 s ] [ CPU TIME: 9165.605966 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 20.642204 GB ] [ VIRT MEM : 35.708645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 533.541672 s ] [ CPU TIME: 9175.867487 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 19.968479 GB ] [ VIRT MEM : 30.095127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4148.375785 s ] [ CPU TIME: 13783.638239 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.968620 GB ] [ VIRT MEM : 30.095127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4148.375959 s ] [ CPU TIME: 13783.638382 s ] <<<<< .. + +* Nuclear repulsion energy 212.8576743830178 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 19.968620 GB ] [ VIRT MEM : 30.095127 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4148.386535 s ] [ CPU TIME: 13783.638768 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 24.656227 GB ] [ VIRT MEM : 34.785088 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4152.771777 s ] [ CPU TIME: 13812.411516 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.656689 GB ] [ VIRT MEM : 34.785221 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4152.957709 s ] [ CPU TIME: 13824.815125 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4170.474861 s ] [ CPU TIME: 14004.187549 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4170.492657 s ] [ CPU TIME: 14004.187922 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4170.506342 s ] [ CPU TIME: 14004.188285 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4170.543373 s ] [ CPU TIME: 14004.188612 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4170.553636 s ] [ CPU TIME: 14004.188965 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4170.568143 s ] [ CPU TIME: 14004.189337 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4170.575810 s ] [ CPU TIME: 14004.189654 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 27.113190 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4170.581024 s ] [ CPU TIME: 14004.189986 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 27.130424 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4170.603121 s ] [ CPU TIME: 14006.962040 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 27.130424 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4170.619485 s ] [ CPU TIME: 14009.041989 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 27.130424 GB ] [ VIRT MEM : 37.208481 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4170.636287 s ] [ CPU TIME: 14011.178142 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 29.630520 GB ] [ VIRT MEM : 39.708973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4171.471442 s ] [ CPU TIME: 14030.272080 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 30.251076 GB ] [ VIRT MEM : 40.334465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4172.408623 s ] [ CPU TIME: 14150.017805 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 30.251076 GB ] [ VIRT MEM : 40.334465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4172.417996 s ] [ CPU TIME: 14151.212184 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 30.251076 GB ] [ VIRT MEM : 40.334465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4172.436782 s ] [ CPU TIME: 14153.597475 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.251076 GB ] [ VIRT MEM : 40.334465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4172.437041 s ] [ CPU TIME: 14153.632434 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 133.4081929065287 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -295.5233970068 0.002533 0.104E-02 + 1 -295.5308999419 0.002127 0.345E-04 + 2 -295.5310345178 0.002133 0.587E-05 + 3 -295.5310565732 0.002143 0.155E-05 + 4 -295.5310645517 0.002143 0.452E-06 + 5 -295.5310668020 0.002141 0.140E-06 + 6 -295.5310674346 0.002141 0.430E-07 + 7 -295.5310676300 0.002141 0.131E-07 + 8 -295.5310676868 0.002142 0.376E-08 + 9 -295.5310677027 0.002142 0.101E-08 + 10 -295.5310677072 0.002142 0.291E-09 + 11 -295.5310677084 0.002142 0.853E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 121.605850 GB ] [ VIRT MEM : 145.502537 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47173.078956 s ] [ CPU TIME: 88083.098937 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.730915 GB ] [ VIRT MEM : 42.375076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47180.677994 s ] [ CPU TIME: 88090.658953 s ] <<<<< .. + +* Energy of state 1 -295.5310677084398 +* S^2 of state 1 0.2141588281134954E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 26.553802 GB ] [ VIRT MEM : 39.145760 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47784.290331 s ] [ CPU TIME: 92295.318532 s ] <<<<< .. + +* Number of generators 83885734 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 29.991367 GB ] [ VIRT MEM : 42.584736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47787.023806 s ] [ CPU TIME: 92312.867852 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 30.621616 GB ] [ VIRT MEM : 43.210228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47788.041151 s ] [ CPU TIME: 92436.751758 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 30.621616 GB ] [ VIRT MEM : 43.210228 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47788.059026 s ] [ CPU TIME: 92436.828000 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.626858 GB ] [ VIRT MEM : 43.216438 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47839.320295 s ] [ CPU TIME: 93011.088179 s ] <<<<< .. + +* Number of selectors 83885734 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 41.886581 GB ] [ VIRT MEM : 54.467930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47845.207606 s ] [ CPU TIME: 93041.838282 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -295.5310677084398 + +.. >>>>> [ RES MEM : 49.706490 GB ] [ VIRT MEM : 62.285164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47920.672616 s ] [ CPU TIME: 100192.889557 s ] <<<<< .. + +* Number of generators 83885734 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 49.706490 GB ] [ VIRT MEM : 62.285164 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47922.464967 s ] [ CPU TIME: 100194.681366 s ] <<<<< .. + +* Number of selectors 83885734 +* pt2_n_tasks_max 870 +* Number of tasks 84517805 +* Number of fragmented tasks 12512 +* Number of threads for PT2 128 +* Memory (Gb) 54.03737946666777 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 88 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 79.353550 GB ] [ VIRT MEM : 112.908859 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48140.861396 s ] [ CPU TIME: 105434.301566 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 97.585274 GB ] [ VIRT MEM : 142.214340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48150.870393 s ] [ CPU TIME: 106545.313464 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 97.619514 GB ] [ VIRT MEM : 142.214340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48150.874858 s ] [ CPU TIME: 106545.889438 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 97.649475 GB ] [ VIRT MEM : 142.214340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48150.879033 s ] [ CPU TIME: 106546.423731 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 97.697060 GB ] [ VIRT MEM : 142.214340 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48150.885222 s ] [ CPU TIME: 106547.216518 s ] <<<<< .. + + 3 -295.558142 0.142E-02 0.233791 0.894E-02 0.003305 0.221E-03 8047.4115 + 4 -295.558025 0.962E-03 0.229705 0.748E-02 0.003331 0.151E-03 9615.5254 + 5 -295.559127 0.139E-02 0.239301 0.117E-01 0.003459 0.179E-03 10928.4958 + 6 -295.558435 0.133E-02 0.232875 0.116E-01 0.003381 0.166E-03 12352.6276 + 7 -295.558373 0.112E-02 0.233081 0.973E-02 0.003368 0.140E-03 13367.9395 + 8 -295.558724 0.103E-02 0.236441 0.907E-02 0.003407 0.127E-03 14670.3496 + 9 -295.559548 0.124E-02 0.243761 0.110E-01 0.003506 0.151E-03 15862.4278 + 10 -295.560024 0.121E-02 0.249075 0.112E-01 0.003547 0.141E-03 16009.2587 + 11 -295.560107 0.109E-02 0.250373 0.102E-01 0.003550 0.127E-03 16183.7056 + 12 -295.560875 0.127E-02 0.257551 0.118E-01 0.003638 0.147E-03 16740.8651 + 13 -295.560690 0.118E-02 0.255638 0.110E-01 0.003620 0.136E-03 16949.9085 + 14 -295.560559 0.110E-02 0.254513 0.103E-01 0.003602 0.127E-03 17747.6116 + 15 -295.560078 0.113E-02 0.249830 0.107E-01 0.003552 0.128E-03 18065.5096 + 16 -295.560171 0.106E-02 0.251324 0.101E-01 0.003556 0.120E-03 18138.9805 + 17 -295.560223 0.999E-03 0.251844 0.948E-02 0.003561 0.113E-03 18365.8808 + 18 -295.560113 0.947E-03 0.250590 0.902E-02 0.003549 0.107E-03 18596.5550 + 19 -295.560275 0.910E-03 0.251551 0.858E-02 0.003577 0.105E-03 19201.0378 + 20 -295.560565 0.912E-03 0.254438 0.865E-02 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0.376E-03 0.249751 0.376E-02 0.003521 0.418E-04 31919.4270 + 114 -295.559904 0.372E-03 0.249687 0.373E-02 0.003521 0.415E-04 32121.7972 + 115 -295.559916 0.369E-03 0.249769 0.370E-02 0.003523 0.411E-04 32217.7918 + 117 -295.559874 0.365E-03 0.249364 0.365E-02 0.003519 0.406E-04 32245.2346 + 118 -295.559881 0.362E-03 0.249398 0.362E-02 0.003520 0.403E-04 32274.3283 + 120 -295.559812 0.359E-03 0.248805 0.359E-02 0.003511 0.401E-04 32464.9867 + 121 -295.559890 0.365E-03 0.249510 0.363E-02 0.003520 0.407E-04 32521.1584 + 122 -295.559838 0.366E-03 0.249011 0.363E-02 0.003514 0.408E-04 32633.3520 + 123 -295.559906 0.369E-03 0.249630 0.366E-02 0.003522 0.412E-04 32767.0516 + 124 -295.559866 0.368E-03 0.249307 0.364E-02 0.003517 0.412E-04 32904.5790 + 125 -295.559846 0.366E-03 0.249039 0.362E-02 0.003515 0.409E-04 32994.6840 + 126 -295.559869 0.364E-03 0.249234 0.360E-02 0.003518 0.407E-04 33151.4236 + 127 -295.559849 0.361E-03 0.249000 0.358E-02 0.003517 0.404E-04 33195.7334 + 128 -295.559856 0.359E-03 0.249073 0.355E-02 0.003517 0.401E-04 33262.1795 + 129 -295.559952 0.369E-03 0.250012 0.365E-02 0.003527 0.411E-04 33354.7105 + 131 -295.559950 0.365E-03 0.249959 0.362E-02 0.003528 0.406E-04 33452.7568 + 132 -295.559924 0.363E-03 0.249688 0.360E-02 0.003525 0.404E-04 33494.6778 + 134 -295.559918 0.360E-03 0.249541 0.357E-02 0.003525 0.399E-04 33599.8905 + 135 -295.559951 0.359E-03 0.249837 0.355E-02 0.003529 0.398E-04 33718.3608 + 136 -295.559978 0.357E-03 0.250074 0.353E-02 0.003533 0.397E-04 33789.4588 + 137 -295.559981 0.354E-03 0.250072 0.351E-02 0.003533 0.394E-04 33916.3564 + 138 -295.559955 0.353E-03 0.249874 0.349E-02 0.003530 0.393E-04 33938.3453 + 139 -295.559922 0.352E-03 0.249595 0.347E-02 0.003526 0.392E-04 34096.4343 + 141 -295.559939 0.347E-03 0.249748 0.343E-02 0.003528 0.387E-04 34180.1163 + 142 -295.559929 0.345E-03 0.249637 0.341E-02 0.003527 0.384E-04 34284.3271 + 143 -295.559940 0.342E-03 0.249798 0.338E-02 0.003528 0.381E-04 34435.7894 + 144 -295.559907 0.342E-03 0.249485 0.337E-02 0.003524 0.380E-04 34466.7897 + 146 -295.559943 0.338E-03 0.249729 0.333E-02 0.003529 0.377E-04 34558.3940 + 147 -295.559988 0.339E-03 0.250064 0.333E-02 0.003535 0.379E-04 34623.0745 + 148 -295.559978 0.336E-03 0.249906 0.331E-02 0.003535 0.377E-04 34827.6558 + 149 -295.559962 0.334E-03 0.249753 0.329E-02 0.003533 0.375E-04 34868.7106 + 150 -295.559976 0.333E-03 0.249814 0.327E-02 0.003535 0.373E-04 34926.2926 + 151 -295.560014 0.333E-03 0.250246 0.327E-02 0.003539 0.372E-04 34960.2482 + 152 -295.559992 0.331E-03 0.250071 0.326E-02 0.003536 0.370E-04 35000.7777 + 153 -295.559973 0.329E-03 0.249821 0.325E-02 0.003535 0.368E-04 35201.4308 + 154 -295.559962 0.328E-03 0.249717 0.323E-02 0.003533 0.366E-04 35301.2917 + 155 -295.559983 0.326E-03 0.249902 0.321E-02 0.003536 0.365E-04 35464.1567 + 156 -295.559985 0.324E-03 0.249927 0.319E-02 0.003536 0.362E-04 35641.2864 + 159 -295.559922 0.322E-03 0.249385 0.317E-02 0.003528 0.360E-04 35651.2656 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.528044954047565E-003 + ------- + +.. >>>>> [ RES MEM : 48.106361 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83926.966610 s ] [ CPU TIME: 4626997.637335 s ] <<<<< .. + +* Number of generators 83885734 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 48.106380 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83928.856332 s ] [ CPU TIME: 4626999.526617 s ] <<<<< .. + +* Number of selectors 83885734 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9766396115384814 + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -295.53106771 +# PT2 -0.02885417 0.00032239 +# rPT2 -0.02875273 0.00032125 +# +# E+PT2 -295.55992188 0.00032239 +# E+rPT2 -295.55982044 0.00032125 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 2.141588281134954E-003 + E = -295.531067708440 + Variance = 0.249384987935403 +/- 3.173808831688863E-003 + PT norm = 5.939734803884399E-002 +/- 3.029958404422890E-004 + PT2 = -2.885417100353340E-002 +/- 3.223874475846934E-004 + rPT2 = -2.875273007926216E-002 +/- 3.212540488586503E-004 + E+PT2 = -295.559921879443 +/- 3.223874475846934E-004 + E+rPT2 = -295.559820438519 +/- 3.212540488586503E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 51.231495 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83965.056974 s ] [ CPU TIME: 4630829.433731 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 212.857674383018 + Ven = -1115.84976961374 + Vee = 312.115005386836 + Vecp = 0.000000000000000E+000 + T = 295.346022135444 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.231590 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84384.554939 s ] [ CPU TIME: 4684519.904127 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.231613 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84384.666579 s ] [ CPU TIME: 4684534.077647 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.231613 GB ] [ VIRT MEM : 63.788773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84384.707023 s ] [ CPU TIME: 4684539.206745 s ] <<<<< .. + +Wall time: 23:26:34 + diff --git a/output/thiophene_opt.fci.out b/output/thiophene_opt.fci.out new file mode 100644 index 0000000..7db3429 --- /dev/null +++ b/output/thiophene_opt.fci.out @@ -0,0 +1,6658 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 thiophene_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 19/06/2021 04:27:00 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : thiophene_opt + + +Task server running : tcp://10.131.2.78:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000297 s ] [ CPU TIME: 0.044474 s ] <<<<< .. + +* mo_num 94 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018604 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.120358 s ] [ CPU TIME: 0.341283 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018948 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.124941 s ] [ CPU TIME: 0.922715 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018948 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.140505 s ] [ CPU TIME: 2.899102 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018948 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.154853 s ] [ CPU TIME: 4.718925 s ] <<<<< .. + + AO map initialized : 12253725 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019161 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.158945 s ] [ CPU TIME: 5.237273 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019161 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.159623 s ] [ CPU TIME: 5.326603 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.163629 s ] [ CPU TIME: 5.814540 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.164440 s ] [ CPU TIME: 5.918151 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.169199 s ] [ CPU TIME: 6.466765 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019337 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.274539 s ] [ CPU TIME: 19.779762 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019337 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.275944 s ] [ CPU TIME: 19.958130 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.329605 s ] [ CPU TIME: 26.768645 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022018 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.436498 s ] [ CPU TIME: 35.488802 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022228 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.439201 s ] [ CPU TIME: 35.836270 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022278 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.512089 s ] [ CPU TIME: 45.093219 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022289 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.519437 s ] [ CPU TIME: 46.026931 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022312 GB ] [ VIRT MEM : 8.797890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.523278 s ] [ CPU TIME: 46.515603 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.234796 -0.052169 +C 6.000000 0.000000 -1.234796 -0.052169 +C 6.000000 0.000000 0.711065 -1.313935 +C 6.000000 0.000000 -0.711065 -1.313935 +S 16.000000 0.000000 0.000000 1.149641 +H 1.000000 0.000000 2.270319 0.235893 +H 1.000000 0.000000 -2.270319 0.235893 +H 1.000000 0.000000 1.316382 -2.205444 +H 1.000000 0.000000 -1.316382 -2.205444 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0748 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 75.8041572570801 MB + Number of AO integrals : 6444674 + cpu time : 438.973073000000 s + wall time : 3.57976293563843 s ( x 122.626297018105 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.121674 GB ] [ VIRT MEM : 8.953472 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.737503 s ] [ CPU TIME: 444.085517 s ] <<<<< .. + + Read mo_coef + Buffers : 28.68890 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.739822 GB ] [ VIRT MEM : 11.609470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.942750 s ] [ CPU TIME: 464.197176 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.739822 GB ] [ VIRT MEM : 11.609470 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.943889 s ] [ CPU TIME: 464.345269 s ] <<<<< .. + + 26.26263 % in 2.76915884017944 s 179.242015838623 MB + Molecular integrals provided: + Size of MO map 179.242015838623 MB + Number of MO integrals: 9970345 + cpu time : 315.546021000000 s + wall time : 3.40113496780396 s ( x 92.7766830740451 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.662338 GB ] [ VIRT MEM : 9.511066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.156527 s ] [ CPU TIME: 761.904820 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.662338 GB ] [ VIRT MEM : 9.511066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.250435 s ] [ CPU TIME: 773.831736 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.662338 GB ] [ VIRT MEM : 9.511066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.348880 s ] [ CPU TIME: 784.355103 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.662338 GB ] [ VIRT MEM : 9.511066 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.349853 s ] [ CPU TIME: 784.355553 s ] <<<<< .. + +* Dimension of the psi arrays 163840 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.667210 GB ] [ VIRT MEM : 9.515961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.354687 s ] [ CPU TIME: 784.359119 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 0.668407 GB ] [ VIRT MEM : 9.515961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.532921 s ] [ CPU TIME: 784.360338 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 0.668407 GB ] [ VIRT MEM : 9.515961 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.603109 s ] [ CPU TIME: 784.360860 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.392597 GB ] [ VIRT MEM : 11.403358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.829751 s ] [ CPU TIME: 812.557997 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.392597 GB ] [ VIRT MEM : 11.403358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.830485 s ] [ CPU TIME: 812.629096 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.392597 GB ] [ VIRT MEM : 11.403358 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.902457 s ] [ CPU TIME: 819.154032 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.402695 GB ] [ VIRT MEM : 11.458843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.061094 s ] [ CPU TIME: 839.243129 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.402695 GB ] [ VIRT MEM : 11.458843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.062173 s ] [ CPU TIME: 839.384008 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.403915 GB ] [ VIRT MEM : 11.458843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.154087 s ] [ CPU TIME: 851.149694 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.403915 GB ] [ VIRT MEM : 11.458843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.159586 s ] [ CPU TIME: 851.849044 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.403915 GB ] [ VIRT MEM : 11.458843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.159863 s ] [ CPU TIME: 851.882332 s ] <<<<< .. + +* Nuclear repulsion energy 202.7006506490766 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.404003 GB ] [ VIRT MEM : 11.458843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.163952 s ] [ CPU TIME: 852.401195 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.413071 GB ] [ VIRT MEM : 11.470367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.317835 s ] [ CPU TIME: 871.947553 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.470501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.357459 s ] [ CPU TIME: 876.974543 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.358342 s ] [ CPU TIME: 877.087371 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.359187 s ] [ CPU TIME: 877.195339 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.359933 s ] [ CPU TIME: 877.289698 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.360633 s ] [ CPU TIME: 877.381537 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.361408 s ] [ CPU TIME: 877.478592 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.362099 s ] [ CPU TIME: 877.566953 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.362796 s ] [ CPU TIME: 877.657617 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.376294 s ] [ CPU TIME: 879.371451 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.414238 GB ] [ VIRT MEM : 11.475395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.377065 s ] [ CPU TIME: 879.469758 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 1.455650 GB ] [ VIRT MEM : 11.519367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.408759 s ] [ CPU TIME: 883.461736 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.455650 GB ] [ VIRT MEM : 11.519367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.409737 s ] [ CPU TIME: 883.586544 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.455650 GB ] [ VIRT MEM : 11.519367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.411025 s ] [ CPU TIME: 883.750552 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.455791 GB ] [ VIRT MEM : 11.519367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.417854 s ] [ CPU TIME: 884.617543 s ] <<<<< .. + +* Energy of state 1 -551.3184383248995 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.455856 GB ] [ VIRT MEM : 11.519558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.039654 s ] [ CPU TIME: 915.072196 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.455856 GB ] [ VIRT MEM : 11.519558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.040374 s ] [ CPU TIME: 915.165622 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.455856 GB ] [ VIRT MEM : 11.519558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.041136 s ] [ CPU TIME: 915.262977 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.455856 GB ] [ VIRT MEM : 11.519558 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.042068 s ] [ CPU TIME: 915.381644 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.456299 GB ] [ VIRT MEM : 11.535496 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.042685 s ] [ CPU TIME: 915.461272 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.456532 GB ] [ VIRT MEM : 11.542950 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.043700 s ] [ CPU TIME: 915.590108 s ] <<<<< .. + +* Number of core MOs 9 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3184383248995 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 85 + Active MOs: + 10 11 12 13 14 15 + 16 17 18 19 20 21 + 22 23 24 25 26 27 + 28 29 30 31 32 33 + 34 35 36 37 38 39 + 40 41 42 43 44 45 + 46 47 48 49 50 51 + 52 53 54 55 56 57 + 58 59 60 61 62 63 + 64 65 66 67 68 69 + 70 71 72 73 74 75 + 76 77 78 79 80 81 + 82 83 84 85 86 87 + 88 89 90 91 92 93 + 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.462013 GB ] [ VIRT MEM : 11.550056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.109109 s ] [ CPU TIME: 921.893002 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.462242 GB ] [ VIRT MEM : 11.550056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.241752 s ] [ CPU TIME: 938.870220 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.462242 GB ] [ VIRT MEM : 11.550056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.242648 s ] [ CPU TIME: 938.987167 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.462242 GB ] [ VIRT MEM : 11.550056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.243411 s ] [ CPU TIME: 939.084161 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.462242 GB ] [ VIRT MEM : 11.550056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.244160 s ] [ CPU TIME: 939.179850 s ] <<<<< .. + + Overlap of perturbed states: + 0.434087804673239 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.4387938487641510E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.31843832 +# PT2 -0.84169609 0.00000000 +# rPT2 -0.58692089 0.00000000 +# +# E+PT2 -552.16013442 0.00000000 +# E+rPT2 -551.90535922 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -551.318438324899 + Variance = 1.94338957341693 +/- 0.000000000000000E+000 + PT norm = 0.658853401503885 +/- 0.000000000000000E+000 + PT2 = -0.841696091215017 +/- 0.000000000000000E+000 + rPT2 = -0.586920890389135 +/- 0.000000000000000E+000 + E+PT2 = -552.160134416114 +/- 0.000000000000000E+000 + E+rPT2 = -551.905359215289 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.462440 GB ] [ VIRT MEM : 11.550056 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.506947 s ] [ CPU TIME: 942.899220 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 = 202.700650649077 + Ven = -1710.58869841197 + Vee = 405.084514559158 + Vecp = 0.000000000000000E+000 + T = 551.485094878836 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.471718 GB ] [ VIRT MEM : 11.585213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.784120 s ] [ CPU TIME: 978.006268 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.471722 GB ] [ VIRT MEM : 11.585213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.791844 s ] [ CPU TIME: 978.979036 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.471722 GB ] [ VIRT MEM : 11.585213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.796714 s ] [ CPU TIME: 979.590776 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.471722 GB ] [ VIRT MEM : 11.585213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.836696 s ] [ CPU TIME: 984.644504 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.472569 GB ] [ VIRT MEM : 11.585213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.861000 s ] [ CPU TIME: 987.732099 s ] <<<<< .. + +* Energy of state 1 -551.3811360706721 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.472790 GB ] [ VIRT MEM : 11.585213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.039374 s ] [ CPU TIME: 1010.396544 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 : 1.472790 GB ] [ VIRT MEM : 11.585213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.039767 s ] [ CPU TIME: 1010.452195 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.3811360706721 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.313652470150611 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1006711182579423 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.38113607 +# PT2 -0.70568602 0.00000000 +# rPT2 -0.53719384 0.00000000 +# +# E+PT2 -552.08682209 0.00000000 +# E+rPT2 -551.91832991 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -551.381136070672 + Variance = 1.80283721055564 +/- 0.000000000000000E+000 + PT norm = 0.560046846389310 +/- 0.000000000000000E+000 + PT2 = -0.705686020442181 +/- 0.000000000000000E+000 + rPT2 = -0.537193844245026 +/- 0.000000000000000E+000 + E+PT2 = -552.086822091114 +/- 0.000000000000000E+000 + E+rPT2 = -551.918329914917 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.78810963084 + Vee = 405.070741098047 + Vecp = 0.000000000000000E+000 + T = 551.635581813046 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5869 -552.05845044 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.484592 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.123413 s ] [ CPU TIME: 1188.023263 s ] <<<<< .. + +* Energy of state 1 -551.4362571032595 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.484756 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.982840 s ] [ CPU TIME: 1346.672367 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 : 1.484756 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.983235 s ] [ CPU TIME: 1346.727747 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.4362571032595 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.260113466306002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1915099579873824 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.43625710 +# PT2 -0.61312842 0.00000000 +# rPT2 -0.48656604 0.00000000 +# +# E+PT2 -552.04938553 0.00000000 +# E+rPT2 -551.92282315 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -551.436257103260 + Variance = 1.64828084618964 +/- 0.000000000000000E+000 + PT norm = 0.510013202089908 +/- 0.000000000000000E+000 + PT2 = -0.613128422164656 +/- 0.000000000000000E+000 + rPT2 = -0.486566042312071 +/- 0.000000000000000E+000 + E+PT2 = -552.049385525424 +/- 0.000000000000000E+000 + E+rPT2 = -551.922823145572 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.80342738171 + Vee = 404.970489736620 + Vecp = 0.000000000000000E+000 + T = 551.696029892755 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5372 -551.96600601 + -0.5869 -552.00879708 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.486076 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.398843 s ] [ CPU TIME: 1454.303441 s ] <<<<< .. + +* Energy of state 1 -551.4866636285652 +* S^2 of state 1 0.2048587216104386E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.486156 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.511183 s ] [ CPU TIME: 1512.648642 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 16 +* Number of unique alpha determinants 16 + +.. >>>>> [ RES MEM : 1.486156 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.512068 s ] [ CPU TIME: 1512.767373 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.4866636285652 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.217441713585450 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2737823230398522 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.48666363 +# PT2 -0.53497113 0.00000000 +# rPT2 -0.43942238 0.00000000 +# +# E+PT2 -552.02163476 0.00000000 +# E+rPT2 -551.92608600 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 2.048587216104386E-002 + E = -551.486663628565 + Variance = 1.50714402195789 +/- 0.000000000000000E+000 + PT norm = 0.466306458871684 +/- 0.000000000000000E+000 + PT2 = -0.534971130144526 +/- 0.000000000000000E+000 + rPT2 = -0.439422375769431 +/- 0.000000000000000E+000 + E+PT2 = -552.021634758710 +/- 0.000000000000000E+000 + E+rPT2 = -551.926086004335 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.81340875597 + Vee = 404.884292589134 + Vecp = 0.000000000000000E+000 + T = 551.741801889194 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4866 -551.95649885 + -0.5372 -551.96116034 + -0.5869 -551.98762880 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.488293 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.438378 s ] [ CPU TIME: 1596.590639 s ] <<<<< .. + +* Energy of state 1 -551.5181544846326 +* S^2 of state 1 0.2767835504556007E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.488350 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.814820 s ] [ CPU TIME: 1644.374331 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 34 +* Number of unique alpha determinants 34 + +.. >>>>> [ RES MEM : 1.488350 GB ] [ VIRT MEM : 11.593803 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19.815724 s ] [ CPU TIME: 1644.493044 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.5181544846326 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.198003867326086 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3219295439975638 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.51815448 +# PT2 -0.49747754 0.00000000 +# rPT2 -0.41525537 0.00000000 +# +# E+PT2 -552.01563203 0.00000000 +# E+rPT2 -551.93340986 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 2.767835504556007E-003 + E = -551.518154484633 + Variance = 1.43203615119973 +/- 0.000000000000000E+000 + PT norm = 0.444976254789046 +/- 0.000000000000000E+000 + PT2 = -0.497477541129052 +/- 0.000000000000000E+000 + rPT2 = -0.415255371620302 +/- 0.000000000000000E+000 + E+PT2 = -552.015632025762 +/- 0.000000000000000E+000 + E+rPT2 = -551.933409856253 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.78034234071 + Vee = 404.819082785966 + Vecp = 0.000000000000000E+000 + T = 551.742454421032 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4394 -552.05925371 + -0.4866 -551.98894984 + -0.5372 -551.97780529 + -0.5869 -551.99207700 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.490437 GB ] [ VIRT MEM : 11.597065 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20.364069 s ] [ CPU TIME: 1700.845247 s ] <<<<< .. + +* Energy of state 1 -551.5542416128724 +* S^2 of state 1 0.3166440725280916E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.490742 GB ] [ VIRT MEM : 11.597195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.083995 s ] [ CPU TIME: 1735.437770 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 50 +* Number of unique alpha determinants 50 + +.. >>>>> [ RES MEM : 1.490742 GB ] [ VIRT MEM : 11.597195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.084447 s ] [ CPU TIME: 1735.502343 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.5542416128724 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.168419088139419 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3783287933998176 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.55424161 +# PT2 -0.44780762 0.00000000 +# rPT2 -0.38325942 0.00000000 +# +# E+PT2 -552.00204924 0.00000000 +# E+rPT2 -551.93750103 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 3.166440725280916E-002 + E = -551.554241612872 + Variance = 1.35302026910583 +/- 0.000000000000000E+000 + PT norm = 0.410388947389448 +/- 0.000000000000000E+000 + PT2 = -0.447807622299126 +/- 0.000000000000000E+000 + rPT2 = -0.383259420224135 +/- 0.000000000000000E+000 + E+PT2 = -552.002049235172 +/- 0.000000000000000E+000 + E+rPT2 = -551.937501033097 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.77066029716 + Vee = 404.759207822246 + Vecp = 0.000000000000000E+000 + T = 551.756560212969 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4153 -551.98650667 + -0.4394 -552.01456560 + -0.4866 -551.99391832 + -0.5372 -551.98399473 + -0.5869 -551.99291371 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.500065 GB ] [ VIRT MEM : 11.601955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.699136 s ] [ CPU TIME: 1803.595674 s ] <<<<< .. + +* Energy of state 1 -551.5980176668526 +* S^2 of state 1 0.4285623029532173E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.500877 GB ] [ VIRT MEM : 11.601955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.810309 s ] [ CPU TIME: 1817.625397 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 71 +* Number of unique alpha determinants 70 + +.. >>>>> [ RES MEM : 1.501507 GB ] [ VIRT MEM : 11.601955 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.811162 s ] [ CPU TIME: 1817.736453 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.5980176668526 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.137498207301927 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4450789685278425 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.59801767 +# PT2 -0.39286964 0.00000000 +# rPT2 -0.34538044 0.00000000 +# +# E+PT2 -551.99088730 0.00000000 +# E+rPT2 -551.94339811 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 4.285623029532173E-002 + E = -551.598017666853 + Variance = 1.26016878318402 +/- 0.000000000000000E+000 + PT norm = 0.370807507073316 +/- 0.000000000000000E+000 + PT2 = -0.392869636068016 +/- 0.000000000000000E+000 + rPT2 = -0.345380444159009 +/- 0.000000000000000E+000 + E+PT2 = -551.990887302921 +/- 0.000000000000000E+000 + E+rPT2 = -551.943398111012 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.77056396192 + Vee = 404.695187985644 + Vecp = 0.000000000000000E+000 + T = 551.776707660350 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3833 -551.99716766 + -0.4153 -551.99275504 + -0.4394 -552.00460322 + -0.4866 -551.99583420 + -0.5372 -551.98830367 + -0.5869 -551.99378616 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.518486 GB ] [ VIRT MEM : 11.606117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.494586 s ] [ CPU TIME: 2020.237860 s ] <<<<< .. + +* Energy of state 1 -551.6469423036283 +* S^2 of state 1 0.3257340442767877E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.518692 GB ] [ VIRT MEM : 11.606117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.975019 s ] [ CPU TIME: 2069.120532 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 132 +* Number of unique alpha determinants 133 + +.. >>>>> [ RES MEM : 1.518692 GB ] [ VIRT MEM : 11.606117 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.975607 s ] [ CPU TIME: 2069.200077 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.6469423036283 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.114240906581323 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5149928224567106 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.64694230 +# PT2 -0.34202949 0.00000000 +# rPT2 -0.30696189 0.00000000 +# +# E+PT2 -551.98897180 0.00000000 +# E+rPT2 -551.95390419 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 3.257340442767877E-002 + E = -551.646942303628 + Variance = 1.14854869625713 +/- 0.000000000000000E+000 + PT norm = 0.337995423905892 +/- 0.000000000000000E+000 + PT2 = -0.342029494725633 +/- 0.000000000000000E+000 + rPT2 = -0.306961890113186 +/- 0.000000000000000E+000 + E+PT2 = -551.988971798354 +/- 0.000000000000000E+000 + E+rPT2 = -551.953904193741 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.74334832726 + Vee = 404.608446723633 + Vecp = 0.000000000000000E+000 + T = 551.787308650920 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3454 -552.03784715 + -0.3833 -552.01919683 + -0.4153 -552.00983059 + -0.4394 -552.01285801 + -0.4866 -552.00489763 + -0.5372 -551.99712656 + -0.5869 -551.99915832 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.533001 GB ] [ VIRT MEM : 11.615456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.722781 s ] [ CPU TIME: 2352.988239 s ] <<<<< .. + +* Energy of state 1 -551.6946850538814 +* S^2 of state 1 0.2479209290700162E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.533016 GB ] [ VIRT MEM : 11.615456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.447257 s ] [ CPU TIME: 2437.228061 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 240 +* Number of unique alpha determinants 241 + +.. >>>>> [ RES MEM : 1.533016 GB ] [ VIRT MEM : 11.615456 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.448011 s ] [ CPU TIME: 2437.327587 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.6946850538814 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 9.093799982674458E-002 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5820813756826910 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.69468505 +# PT2 -0.29269208 0.00000000 +# rPT2 -0.26829397 0.00000000 +# +# E+PT2 -551.98737714 0.00000000 +# E+rPT2 -551.96297902 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 2.479209290700162E-002 + E = -551.694685053881 + Variance = 1.04586391891673 +/- 0.000000000000000E+000 + PT norm = 0.301559280783637 +/- 0.000000000000000E+000 + PT2 = -0.292692083401789 +/- 0.000000000000000E+000 + rPT2 = -0.268293966704132 +/- 0.000000000000000E+000 + E+PT2 = -551.987377137283 +/- 0.000000000000000E+000 + E+rPT2 = -551.962979020586 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.74229288749 + Vee = 404.540840800048 + Vecp = 0.000000000000000E+000 + T = 551.806116384489 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3070 -552.02594390 + -0.3454 -552.03137166 + -0.3833 -552.02341016 + -0.4153 -552.01669855 + -0.4394 -552.01736088 + -0.4866 -552.01100077 + -0.5372 -552.00405718 + =========== =================== + +* Number of unique alpha determinants 408 +* Number of unique beta determinants 408 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.546577 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.292624 s ] [ CPU TIME: 2671.150865 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 1.546577 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.300736 s ] [ CPU TIME: 2672.185415 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.546577 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.301812 s ] [ CPU TIME: 2672.321669 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.546577 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.304157 s ] [ CPU TIME: 2672.620671 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.546741 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.304404 s ] [ CPU TIME: 2672.653175 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) 0.4078034311532974E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.6946850539 0.024792 0.173E-01 + 1 -551.7410546282 0.020875 0.199E-03 + 2 -551.7414716573 0.020968 0.450E-05 + 3 -551.7414812891 0.020890 0.111E-06 + 4 -551.7414815353 0.020885 0.246E-08 + 5 -551.7414815410 0.020884 0.575E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.547935 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.315941 s ] [ CPU TIME: 2674.127105 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.547935 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.316205 s ] [ CPU TIME: 2674.162291 s ] <<<<< .. + +* Energy of state 1 -551.7414815409793 +* S^2 of state 1 0.2088416779516198E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.548489 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.110940 s ] [ CPU TIME: 2849.691634 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 58 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.549938 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.121237 s ] [ CPU TIME: 2849.914760 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.7414815409793 + +.. >>>>> [ RES MEM : 1.550423 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.126589 s ] [ CPU TIME: 2850.602421 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 58 + +.. >>>>> [ RES MEM : 1.550423 GB ] [ VIRT MEM : 11.615467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.132603 s ] [ CPU TIME: 2851.369562 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) 0.3304837495088577E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -551.990317 0.229E-03 0.941110 0.125E-02 0.072516 0.559E-04 1.2165 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.246011286206332E-002 + ------- + +.. >>>>> [ RES MEM : 1.571293 GB ] [ VIRT MEM : 11.644550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.666211 s ] [ CPU TIME: 3042.624951 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 58 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.571293 GB ] [ VIRT MEM : 11.644550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36.672884 s ] [ CPU TIME: 3043.143373 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6446043441995800 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.74148154 +# PT2 -0.24862480 0.00013824 +# rPT2 -0.23182662 0.00012890 +# +# E+PT2 -551.99010634 0.00013824 +# E+rPT2 -551.97330816 0.00012890 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 2.088416779516198E-002 + E = -551.741481540979 + Variance = 0.940406920557652 +/- 5.321875694565756E-004 + PT norm = 0.269184161610715 +/- 8.003523029552111E-005 + PT2 = -0.248624798383497 +/- 1.382406542156558E-004 + rPT2 = -0.231826615649131 +/- 1.289005088000284E-004 + E+PT2 = -551.990106339363 +/- 1.382406542156558E-004 + E+rPT2 = -551.973308156628 +/- 1.289005088000284E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.74229080659 + Vee = 404.472466374982 + Vecp = 0.000000000000000E+000 + T = 551.827692241551 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2683 -552.03897151 + -0.3070 -552.03281078 + -0.3454 -552.03342089 + -0.3833 -552.02791632 + -0.4153 -552.02255288 + -0.4394 -552.02209786 + -0.4866 -552.01673778 + =========== =================== + +* Number of unique alpha determinants 679 +* Number of unique beta determinants 679 + +.. >>>>> [ RES MEM : 1.575813 GB ] [ VIRT MEM : 11.644550 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.328826 s ] [ CPU TIME: 3196.313329 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) 0.7293403148651123E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.7414815410 0.020884 0.155E-01 + 1 -551.7876500391 0.016705 0.260E-03 + 2 -551.7881369658 0.016524 0.819E-05 + 3 -551.7881535912 0.016509 0.197E-06 + 4 -551.7881540789 0.016514 0.598E-08 + 5 -551.7881540936 0.016514 0.201E-09 + 6 -551.7881540941 0.016515 0.621E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.567913 GB ] [ VIRT MEM : 11.640892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.348475 s ] [ CPU TIME: 3198.830778 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.567913 GB ] [ VIRT MEM : 11.640892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.348730 s ] [ CPU TIME: 3198.865037 s ] <<<<< .. + +* Energy of state 1 -551.7881540940565 +* S^2 of state 1 0.1651466881219814E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.568089 GB ] [ VIRT MEM : 11.640892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.988051 s ] [ CPU TIME: 3325.876214 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 71 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.568089 GB ] [ VIRT MEM : 11.640892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.993679 s ] [ CPU TIME: 3326.594853 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.7881540940565 + +.. >>>>> [ RES MEM : 1.568195 GB ] [ VIRT MEM : 11.640892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.996751 s ] [ CPU TIME: 3326.988870 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 71 + +.. >>>>> [ RES MEM : 1.568195 GB ] [ VIRT MEM : 11.640892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43.001512 s ] [ CPU TIME: 3327.596695 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) 0.5760239511728286E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -551.994331 0.246E-03 0.832378 0.296E-02 0.056433 0.514E-04 2.0559 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.639345841490713E-002 + ------- + +.. >>>>> [ RES MEM : 1.626183 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.462029 s ] [ CPU TIME: 3631.984294 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 71 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.626183 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 45.467318 s ] [ CPU TIME: 3632.171954 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7056232656779643 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.78815409 +# PT2 -0.20588001 0.00013469 +# rPT2 -0.19488952 0.00012750 +# +# E+PT2 -551.99403410 0.00013469 +# E+rPT2 -551.98304361 0.00012750 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.651466881219814E-002 + E = -551.788154094056 + Variance = 0.830245997151762 +/- 7.484087505785515E-004 + PT norm = 0.237473068820250 +/- 5.911293331569095E-005 + PT2 = -0.205880009408056 +/- 1.346873661700799E-004 + rPT2 = -0.194889515613789 +/- 1.274973496827357E-004 + E+PT2 = -551.994034103465 +/- 1.346873661700799E-004 + E+rPT2 = -551.983043609670 +/- 1.274973496827357E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.71602575054 + Vee = 404.388876923233 + Vecp = 0.000000000000000E+000 + T = 551.838344084177 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2318 -552.03441033 + -0.2683 -552.03643077 + -0.3070 -552.03397818 + -0.3454 -552.03402162 + -0.3833 -552.03027659 + -0.4153 -552.02617386 + -0.4394 -552.02536985 + =========== =================== + +* Number of unique alpha determinants 1216 +* Number of unique beta determinants 1217 + +.. >>>>> [ RES MEM : 1.626961 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.376577 s ] [ CPU TIME: 3783.227856 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) 0.1370314508676529E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.7881540941 0.016515 0.128E-01 + 1 -551.8287085925 0.012483 0.179E-03 + 2 -551.8292013616 0.012141 0.544E-05 + 3 -551.8292167382 0.012068 0.230E-06 + 4 -551.8292173768 0.012058 0.125E-07 + 5 -551.8292174133 0.012059 0.769E-09 + 6 -551.8292174156 0.012059 0.427E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.630764 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.409488 s ] [ CPU TIME: 3787.441497 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.630764 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.409758 s ] [ CPU TIME: 3787.478711 s ] <<<<< .. + +* Energy of state 1 -551.8292174156047 +* S^2 of state 1 0.1205940438183243E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.631180 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.306904 s ] [ CPU TIME: 3821.034969 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 82 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.631241 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.313025 s ] [ CPU TIME: 3821.818794 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -551.8292174156047 + +.. >>>>> [ RES MEM : 1.631355 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.317736 s ] [ CPU TIME: 3822.424262 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 82 + +.. >>>>> [ RES MEM : 1.631355 GB ] [ VIRT MEM : 11.704395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.321484 s ] [ CPU TIME: 3822.902290 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) 0.1067099884152412 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -551.999671 0.639E-03 0.734114 0.645E-02 0.043663 0.363E-04 3.4989 + 37 -551.999331 0.979E-04 0.731755 0.634E-03 0.043615 0.169E-04 4.5969 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.361919033977118E-002 + ------- + +.. >>>>> [ RES MEM : 1.729057 GB ] [ VIRT MEM : 11.790543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.251913 s ] [ CPU TIME: 4448.944524 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 82 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.729057 GB ] [ VIRT MEM : 11.790543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53.255518 s ] [ CPU TIME: 4449.272895 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7571235197679842 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.82921742 +# PT2 -0.17014071 0.00008281 +# rPT2 -0.16302949 0.00007935 +# +# E+PT2 -551.99935812 0.00008281 +# E+rPT2 -551.99224691 0.00007935 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.205940438183243E-002 + E = -551.829217415605 + Variance = 0.731933086877526 +/- 5.484869000875632E-004 + PT norm = 0.208852077652513 +/- 3.335438416904311E-005 + PT2 = -0.170140706579012 +/- 8.281499353709200E-005 + rPT2 = -0.163029492130764 +/- 7.935365150781669E-005 + E+PT2 = -551.999358122184 +/- 8.281499353709200E-005 + E+rPT2 = -551.992246907736 +/- 7.935365150781669E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.70581949155 + Vee = 404.324737189729 + Vecp = 0.000000000000000E+000 + T = 551.851214237142 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1949 -552.03934069 + -0.2318 -552.03692136 + -0.2683 -552.03719084 + -0.3070 -552.03543851 + -0.3454 -552.03513005 + -0.3833 -552.03229620 + -0.4153 -552.02902332 + =========== =================== + +* Number of unique alpha determinants 2248 +* Number of unique beta determinants 2248 + +.. >>>>> [ RES MEM : 1.731735 GB ] [ VIRT MEM : 11.790543 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.226837 s ] [ CPU TIME: 4521.654496 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) 0.2628642693161964E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.8292174156 0.012059 0.105E-01 + 1 -551.8629183715 0.008906 0.149E-03 + 2 -551.8633258005 0.008783 0.538E-05 + 3 -551.8633403352 0.008756 0.275E-06 + 4 -551.8633410559 0.008741 0.152E-07 + 5 -551.8633410957 0.008740 0.884E-09 + 6 -551.8633410980 0.008740 0.472E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 1.738358 GB ] [ VIRT MEM : 11.800331 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.288301 s ] [ CPU TIME: 4529.523589 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.735912 GB ] [ VIRT MEM : 11.795437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.288955 s ] [ CPU TIME: 4529.611693 s ] <<<<< .. + +* Energy of state 1 -551.8633410979628 +* S^2 of state 1 0.8739860978355189E-02 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.736343 GB ] [ VIRT MEM : 11.795437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.623085 s ] [ CPU TIME: 4568.261068 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 90 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.736374 GB ] [ VIRT MEM : 11.795437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.629208 s ] [ CPU TIME: 4569.044867 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -551.8633410979628 + +.. >>>>> [ RES MEM : 1.732319 GB ] [ VIRT MEM : 11.793903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.634181 s ] [ CPU TIME: 4569.682274 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 90 + +.. >>>>> [ RES MEM : 1.732319 GB ] [ VIRT MEM : 11.793903 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 55.637168 s ] [ CPU TIME: 4570.064192 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10519 +* Number of fragmented tasks 279 +* Number of threads for PT2 128 +* Memory (Gb) 0.2049910753965378 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.004343 0.468E-03 0.646473 0.227E-02 0.033650 0.101E-03 3.3288 + 20 -552.004396 0.171E-03 0.647671 0.117E-02 0.033639 0.315E-04 4.3828 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.363579985355585E-002 + ------- + +.. >>>>> [ RES MEM : 1.992619 GB ] [ VIRT MEM : 12.052715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.434168 s ] [ CPU TIME: 5175.984521 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 90 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.992619 GB ] [ VIRT MEM : 12.052715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.437917 s ] [ CPU TIME: 5176.175669 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7990178510438213 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.86334110 +# PT2 -0.14100649 0.00013346 +# rPT2 -0.13641796 0.00012912 +# +# E+PT2 -552.00434759 0.00013346 +# E+rPT2 -551.99975906 0.00012912 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 8.739860978355189E-003 + E = -551.863341097963 + Variance = 0.647239180264153 +/- 9.655259853905641E-004 + PT norm = 0.183400653907111 +/- 6.304884020796658E-005 + PT2 = -0.141006490302180 +/- 1.334588093725847E-004 + rPT2 = -0.136417963002207 +/- 1.291158930364960E-004 + E+PT2 = -552.004347588265 +/- 1.334588093725847E-004 + E+rPT2 = -551.999759060965 +/- 1.291158930364960E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.68695247661 + Vee = 404.260733857506 + Vecp = 0.000000000000000E+000 + T = 551.862226872062 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1630 -552.03826841 + -0.1949 -552.03880513 + -0.2318 -552.03757124 + -0.2683 -552.03755730 + -0.3070 -552.03626300 + -0.3454 -552.03587995 + -0.3833 -552.03365930 + =========== =================== + +* Number of unique alpha determinants 4149 +* Number of unique beta determinants 4149 + +.. >>>>> [ RES MEM : 1.996010 GB ] [ VIRT MEM : 12.052715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.534909 s ] [ CPU TIME: 5188.409042 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) 0.5060791224241257E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.8633410980 0.008740 0.790E-02 + 1 -551.8904902563 0.007089 0.159E-03 + 2 -551.8908575023 0.007134 0.792E-05 + 3 -551.8908782007 0.007168 0.521E-06 + 4 -551.8908796332 0.007165 0.341E-07 + 5 -551.8908797254 0.007165 0.227E-08 + 6 -551.8908797316 0.007165 0.151E-09 + 7 -551.8908797320 0.007165 0.969E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.011917 GB ] [ VIRT MEM : 12.078125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.676554 s ] [ CPU TIME: 5206.540614 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.003708 GB ] [ VIRT MEM : 12.062973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.678138 s ] [ CPU TIME: 5206.748067 s ] <<<<< .. + +* Energy of state 1 -551.8908797319847 +* S^2 of state 1 0.7165425035840945E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.993149 GB ] [ VIRT MEM : 12.052715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.553712 s ] [ CPU TIME: 5294.720057 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 97 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 1.993378 GB ] [ VIRT MEM : 12.052715 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.566609 s ] [ CPU TIME: 5296.370620 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -551.8908797319847 + +.. >>>>> [ RES MEM : 1.997211 GB ] [ VIRT MEM : 12.058800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.574694 s ] [ CPU TIME: 5297.406495 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 97 + +.. >>>>> [ RES MEM : 1.993763 GB ] [ VIRT MEM : 12.055180 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 61.577633 s ] [ CPU TIME: 5297.783633 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21072 +* Number of fragmented tasks 296 +* Number of threads for PT2 128 +* Memory (Gb) 0.4014866635203361 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.008595 0.140E-02 0.570973 0.882E-02 0.026351 0.237E-03 4.3939 + 15 -552.009493 0.365E-03 0.577563 0.235E-02 0.026467 0.655E-04 5.5117 + 24 -552.009321 0.253E-03 0.576409 0.147E-02 0.026441 0.507E-04 6.5187 + 29 -552.009265 0.228E-03 0.576027 0.134E-02 0.026433 0.455E-04 7.5838 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.643117596125610E-002 + ------- + +.. >>>>> [ RES MEM : 2.440613 GB ] [ VIRT MEM : 12.488163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.878673 s ] [ CPU TIME: 6333.159868 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 97 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.440613 GB ] [ VIRT MEM : 12.488163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 69.880752 s ] [ CPU TIME: 6333.197174 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8317006168159865 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.89087973 +# PT2 -0.11836592 0.00021255 +# rPT2 -0.11531793 0.00020708 +# +# E+PT2 -552.00924565 0.00021255 +# E+rPT2 -552.00619766 0.00020708 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 7.165425035840945E-003 + E = -551.890879731985 + Variance = 0.575896274767593 +/- 1.211341543230135E-003 + PT norm = 0.162576677174975 +/- 1.298814821102264E-004 + PT2 = -0.118365921133066 +/- 2.125537618805350E-004 + rPT2 = -0.115317932565928 +/- 2.070803838177243E-004 + E+PT2 = -552.009245653118 +/- 2.125537618805350E-004 + E+rPT2 = -552.006197664551 +/- 2.070803838177243E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.71440991251 + Vee = 404.224067640587 + Vecp = 0.000000000000000E+000 + T = 551.898811890863 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1364 -552.04138655 + -0.1630 -552.03976695 + -0.1949 -552.03948723 + -0.2318 -552.03842924 + -0.2683 -552.03820450 + -0.3070 -552.03711370 + -0.3454 -552.03667742 + =========== =================== + +* Number of unique alpha determinants 7683 +* Number of unique beta determinants 7683 + +.. >>>>> [ RES MEM : 2.443699 GB ] [ VIRT MEM : 12.488163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.168602 s ] [ CPU TIME: 6369.685994 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) 0.9784416854381561E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.8908797320 0.007165 0.590E-02 + 1 -551.9124563035 0.005523 0.183E-03 + 2 -551.9127832867 0.005473 0.925E-05 + 3 -551.9128069160 0.005486 0.724E-06 + 4 -551.9128089013 0.005480 0.563E-07 + 5 -551.9128090543 0.005479 0.438E-08 + 6 -551.9128090660 0.005479 0.335E-09 + 7 -551.9128090669 0.005479 0.248E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.473423 GB ] [ VIRT MEM : 12.538467 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.510028 s ] [ CPU TIME: 6413.387390 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.456944 GB ] [ VIRT MEM : 12.508186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70.512511 s ] [ CPU TIME: 6413.710150 s ] <<<<< .. + +* Energy of state 1 -551.9128090668898 +* S^2 of state 1 0.5479465090851463E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.458225 GB ] [ VIRT MEM : 12.508186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.559000 s ] [ CPU TIME: 6543.477183 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.458225 GB ] [ VIRT MEM : 12.508186 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.572759 s ] [ CPU TIME: 6545.236376 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -551.9128090668898 + +.. >>>>> [ RES MEM : 2.441402 GB ] [ VIRT MEM : 12.488163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.593296 s ] [ CPU TIME: 6547.864731 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.441402 GB ] [ VIRT MEM : 12.488163 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 72.595284 s ] [ CPU TIME: 6548.121038 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 45824 +* Number of fragmented tasks 3910 +* Number of threads for PT2 128 +* Memory (Gb) 0.7944775119423866 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.013669 0.106E-02 0.514395 0.572E-02 0.021273 0.196E-03 4.4040 + 8 -552.014190 0.634E-03 0.518652 0.330E-02 0.021330 0.122E-03 5.6461 + 12 -552.013897 0.532E-03 0.515902 0.317E-02 0.021310 0.940E-04 6.7548 + 17 -552.013889 0.402E-03 0.515544 0.235E-02 0.021320 0.721E-04 7.8505 + 22 -552.013919 0.326E-03 0.516364 0.205E-02 0.021312 0.571E-04 8.9530 + 27 -552.014246 0.328E-03 0.518794 0.226E-02 0.021356 0.521E-04 10.0781 + 31 -552.014258 0.310E-03 0.519187 0.210E-02 0.021350 0.502E-04 11.2477 + 38 -552.014165 0.258E-03 0.518610 0.179E-02 0.021336 0.400E-04 12.3037 + 43 -552.014191 0.234E-03 0.518894 0.167E-02 0.021338 0.345E-04 13.4397 + 51 -552.014079 0.219E-03 0.518377 0.154E-02 0.021315 0.325E-04 14.5406 + 61 -552.014152 0.192E-03 0.518848 0.134E-02 0.021326 0.287E-04 15.6847 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.132277844953377E-002 + ------- + +.. >>>>> [ RES MEM : 2.890648 GB ] [ VIRT MEM : 12.933521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.824614 s ] [ CPU TIME: 8615.782208 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.890648 GB ] [ VIRT MEM : 12.933521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 88.827411 s ] [ CPU TIME: 8615.992679 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8564262391603135 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.91280907 +# PT2 -0.10132765 0.00017901 +# rPT2 -0.09921217 0.00017527 +# +# E+PT2 -552.01413671 0.00017901 +# E+rPT2 -552.01202123 0.00017527 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 5.479465090851463E-003 + E = -551.912809066890 + Variance = 0.518788767871085 +/- 1.258117960327176E-003 + PT norm = 0.146023212023068 +/- 9.138319597235487E-005 + PT2 = -0.101327645010249 +/- 1.790105818108603E-004 + rPT2 = -9.921216597565190E-002 +/- 1.752732687335296E-004 + E+PT2 = -552.014136711900 +/- 1.790105818108603E-004 + E+rPT2 = -552.012021232866 +/- 1.752732687335296E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.68858183086 + Vee = 404.164530983133 + Vecp = 0.000000000000000E+000 + T = 551.910591131761 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1153 -552.04789465 + -0.1364 -552.04440327 + -0.1630 -552.04208108 + -0.1949 -552.04108368 + -0.2318 -552.03984856 + -0.2683 -552.03936365 + -0.3070 -552.03829946 + =========== =================== + +* Number of unique alpha determinants 13731 +* Number of unique beta determinants 13731 + +.. >>>>> [ RES MEM : 2.896149 GB ] [ VIRT MEM : 12.933521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 91.421971 s ] [ CPU TIME: 8785.278945 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) 0.1869627684354782 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9128090669 0.005479 0.444E-02 + 1 -551.9303326330 0.004837 0.248E-03 + 2 -551.9306208386 0.004868 0.267E-04 + 3 -551.9306638502 0.004900 0.133E-05 + 4 -551.9306675899 0.004904 0.112E-06 + 5 -551.9306679036 0.004906 0.101E-07 + 6 -551.9306679318 0.004908 0.943E-09 + 7 -551.9306679344 0.004908 0.925E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.970680 GB ] [ VIRT MEM : 13.032654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.290492 s ] [ CPU TIME: 8895.885567 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.937706 GB ] [ VIRT MEM : 12.973076 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 92.295568 s ] [ CPU TIME: 8896.539756 s ] <<<<< .. + +* Energy of state 1 -551.9306679343925 +* S^2 of state 1 0.4908420231056229E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.896347 GB ] [ VIRT MEM : 12.933521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.469745 s ] [ CPU TIME: 8982.595819 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.896755 GB ] [ VIRT MEM : 12.933521 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.498418 s ] [ CPU TIME: 8986.264921 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -551.9306679343925 + +.. >>>>> [ RES MEM : 2.908295 GB ] [ VIRT MEM : 12.943310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.522383 s ] [ CPU TIME: 8989.332883 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.908295 GB ] [ VIRT MEM : 12.943310 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 93.524518 s ] [ CPU TIME: 8989.607604 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 +* Number of tasks 93124 +* Number of fragmented tasks 4621 +* Number of threads for PT2 128 +* Memory (Gb) 1.580459029972553 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.018252 0.167E-02 0.463644 0.959E-02 0.017665 0.297E-03 8.8962 + 4 -552.018241 0.106E-02 0.465346 0.591E-02 0.017619 0.211E-03 10.4370 + 5 -552.018007 0.837E-03 0.465540 0.448E-02 0.017532 0.181E-03 11.7906 + 6 -552.017699 0.748E-03 0.463148 0.444E-02 0.017492 0.152E-03 13.4529 + 7 -552.017379 0.718E-03 0.461098 0.430E-02 0.017440 0.139E-03 14.5274 + 8 -552.017512 0.616E-03 0.462829 0.405E-02 0.017429 0.117E-03 15.6532 + 10 -552.017761 0.521E-03 0.463875 0.331E-02 0.017480 0.940E-04 17.0079 + 12 -552.017807 0.497E-03 0.464137 0.319E-02 0.017487 0.864E-04 18.1258 + 14 -552.017773 0.418E-03 0.463857 0.274E-02 0.017483 0.718E-04 19.3920 + 17 -552.017717 0.369E-03 0.462989 0.259E-02 0.017488 0.582E-04 20.4708 + 19 -552.017778 0.356E-03 0.463732 0.250E-02 0.017486 0.566E-04 22.0273 + 21 -552.017511 0.366E-03 0.462481 0.235E-02 0.017430 0.654E-04 23.0687 + 24 -552.017525 0.318E-03 0.462703 0.202E-02 0.017429 0.574E-04 24.6034 + 27 -552.017688 0.295E-03 0.463510 0.190E-02 0.017463 0.515E-04 26.0558 + 29 -552.017806 0.303E-03 0.464337 0.206E-02 0.017481 0.497E-04 27.5050 + 31 -552.017908 0.288E-03 0.465288 0.200E-02 0.017490 0.463E-04 28.5337 + 33 -552.017893 0.282E-03 0.465182 0.195E-02 0.017486 0.447E-04 29.5420 + 35 -552.017894 0.279E-03 0.465115 0.190E-02 0.017489 0.447E-04 30.6171 + 39 -552.017899 0.297E-03 0.465070 0.200E-02 0.017492 0.474E-04 31.7586 + 42 -552.017959 0.276E-03 0.465763 0.188E-02 0.017492 0.429E-04 33.1792 + 45 -552.017998 0.269E-03 0.466201 0.185E-02 0.017495 0.413E-04 34.1886 + 48 -552.018098 0.260E-03 0.467012 0.181E-02 0.017506 0.396E-04 35.2488 + 51 -552.018135 0.259E-03 0.467424 0.180E-02 0.017508 0.394E-04 36.3736 + 55 -552.018064 0.245E-03 0.466775 0.171E-02 0.017503 0.372E-04 37.5088 + 61 -552.018010 0.225E-03 0.466589 0.157E-02 0.017490 0.341E-04 38.5864 + 66 -552.018011 0.217E-03 0.466646 0.151E-02 0.017490 0.333E-04 39.6585 + 71 -552.018015 0.202E-03 0.466758 0.142E-02 0.017487 0.308E-04 40.9234 + 76 -552.018017 0.199E-03 0.466656 0.138E-02 0.017490 0.305E-04 42.0268 + 80 -552.018005 0.190E-03 0.466487 0.131E-02 0.017491 0.294E-04 43.3184 + 85 -552.017923 0.188E-03 0.465946 0.130E-02 0.017478 0.290E-04 44.4586 + 90 -552.017831 0.192E-03 0.465340 0.133E-02 0.017464 0.294E-04 45.4968 + 93 -552.017857 0.191E-03 0.465431 0.131E-02 0.017470 0.295E-04 46.7171 + 101 -552.017905 0.181E-03 0.465765 0.125E-02 0.017477 0.280E-04 47.9350 + 105 -552.017883 0.173E-03 0.465655 0.119E-02 0.017473 0.267E-04 48.9718 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.747446135131032E-002 + ------- + +.. >>>>> [ RES MEM : 4.162273 GB ] [ VIRT MEM : 14.219238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.675410 s ] [ CPU TIME: 15364.240971 s ] <<<<< .. + +* Number of generators 81920 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.162273 GB ] [ VIRT MEM : 14.219238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.678347 s ] [ CPU TIME: 15364.255561 s ] <<<<< .. + +* Number of selectors 81920 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8767290336496283 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.93066793 +# PT2 -0.08721889 0.00016699 +# rPT2 -0.08572096 0.00016412 +# +# E+PT2 -552.01788682 0.00016699 +# E+rPT2 -552.01638889 0.00016412 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 4.908420231056229E-003 + E = -551.930667934393 + Variance = 0.465637962022874 +/- 1.152803850069607E-003 + PT norm = 0.132191003291867 +/- 9.757785906645789E-005 + PT2 = -8.721888693416607E-002 +/- 1.669919516264261E-004 + rPT2 = -8.572095934312736E-002 +/- 1.641239735930509E-004 + E+PT2 = -552.017886821327 +/- 1.669919516264261E-004 + E+rPT2 = -552.016388893736 +/- 1.641239735930509E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.69067688367 + Vee = 404.127580666909 + Vecp = 0.000000000000000E+000 + T = 551.931777633290 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0992 -552.04414031 + -0.1153 -552.04605328 + -0.1364 -552.04467190 + -0.1630 -552.04295554 + -0.1949 -552.04194783 + -0.2318 -552.04077053 + -0.2683 -552.04020081 + =========== =================== + +* Number of unique alpha determinants 23844 +* Number of unique beta determinants 23844 + +.. >>>>> [ RES MEM : 4.174721 GB ] [ VIRT MEM : 14.219238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 161.243171 s ] [ CPU TIME: 15462.774659 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) 0.3547913320362568 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9306679344 0.004908 0.343E-02 + 1 -551.9453052268 0.004448 0.268E-03 + 2 -551.9455684195 0.004493 0.200E-04 + 3 -551.9456077376 0.004537 0.124E-05 + 4 -551.9456114152 0.004553 0.130E-06 + 5 -551.9456117979 0.004558 0.144E-07 + 6 -551.9456118413 0.004562 0.173E-08 + 7 -551.9456118464 0.004563 0.211E-09 + 8 -551.9456118470 0.004563 0.204E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.325047 GB ] [ VIRT MEM : 14.416027 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 309.326780 s ] [ CPU TIME: 15892.276752 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.251781 GB ] [ VIRT MEM : 14.297855 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 309.336927 s ] [ CPU TIME: 15893.577160 s ] <<<<< .. + +* Energy of state 1 -551.9456118469753 +* S^2 of state 1 0.4563286308706756E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.168327 GB ] [ VIRT MEM : 14.219238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312.372795 s ] [ CPU TIME: 15997.503615 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.169998 GB ] [ VIRT MEM : 14.219238 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312.462443 s ] [ CPU TIME: 16008.979940 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -551.9456118469753 + +.. >>>>> [ RES MEM : 4.191338 GB ] [ VIRT MEM : 14.239754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312.512969 s ] [ CPU TIME: 16015.447595 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.191338 GB ] [ VIRT MEM : 14.239754 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 312.515377 s ] [ CPU TIME: 16015.757375 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 184010 +* Number of fragmented tasks 5276 +* Number of threads for PT2 128 +* Memory (Gb) 3.152422066032886 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.019124 0.104E-02 0.406615 0.639E-02 0.014157 0.204E-03 29.1037 + 4 -552.019576 0.828E-03 0.409634 0.480E-02 0.014228 0.168E-03 33.7376 + 5 -552.019439 0.643E-03 0.408778 0.381E-02 0.014206 0.130E-03 37.8819 + 6 -552.019288 0.541E-03 0.407756 0.323E-02 0.014183 0.108E-03 41.8374 + 7 -552.019613 0.569E-03 0.409960 0.355E-02 0.014233 0.106E-03 44.3360 + 8 -552.019662 0.464E-03 0.409273 0.291E-02 0.014270 0.961E-04 48.1298 + 9 -552.020081 0.582E-03 0.411458 0.332E-02 0.014349 0.116E-03 51.4363 + 10 -552.020536 0.703E-03 0.413814 0.409E-02 0.014437 0.134E-03 53.1221 + 12 -552.020443 0.612E-03 0.413846 0.361E-02 0.014403 0.116E-03 55.1381 + 13 -552.020511 0.552E-03 0.414221 0.326E-02 0.014417 0.106E-03 56.5704 + 14 -552.020493 0.504E-03 0.414291 0.301E-02 0.014409 0.955E-04 58.5908 + 15 -552.020620 0.496E-03 0.415105 0.294E-02 0.014430 0.950E-04 60.1660 + 17 -552.020750 0.462E-03 0.415537 0.274E-02 0.014460 0.875E-04 61.1705 + 18 -552.020713 0.449E-03 0.415650 0.269E-02 0.014443 0.835E-04 62.8481 + 19 -552.020743 0.419E-03 0.415732 0.249E-02 0.014452 0.788E-04 65.0764 + 20 -552.020753 0.398E-03 0.415630 0.237E-02 0.014458 0.750E-04 67.3457 + 22 -552.020990 0.404E-03 0.417701 0.261E-02 0.014481 0.714E-04 69.0077 + 24 -552.021052 0.385E-03 0.417977 0.251E-02 0.014493 0.674E-04 71.2865 + 25 -552.021142 0.378E-03 0.418692 0.252E-02 0.014504 0.643E-04 72.3533 + 27 -552.020966 0.391E-03 0.417331 0.269E-02 0.014483 0.633E-04 74.8566 + 28 -552.021006 0.380E-03 0.417492 0.264E-02 0.014494 0.607E-04 76.6210 + 29 -552.020894 0.394E-03 0.416781 0.273E-02 0.014475 0.629E-04 78.3294 + 30 -552.020949 0.380E-03 0.416564 0.254E-02 0.014499 0.634E-04 80.2408 + 32 -552.020916 0.345E-03 0.416398 0.232E-02 0.014493 0.565E-04 82.1130 + 34 -552.020853 0.330E-03 0.415836 0.225E-02 0.014487 0.534E-04 84.6556 + 35 -552.020908 0.322E-03 0.416140 0.220E-02 0.014498 0.519E-04 85.7071 + 37 -552.020932 0.306E-03 0.416402 0.209E-02 0.014498 0.494E-04 86.8313 + 39 -552.020834 0.295E-03 0.415874 0.198E-02 0.014480 0.481E-04 88.5112 + 41 -552.020889 0.282E-03 0.416091 0.192E-02 0.014492 0.450E-04 90.5811 + 42 -552.020882 0.275E-03 0.416039 0.187E-02 0.014491 0.439E-04 92.0360 + 43 -552.020917 0.273E-03 0.416264 0.187E-02 0.014498 0.435E-04 93.0575 + 45 -552.020962 0.277E-03 0.416513 0.188E-02 0.014506 0.441E-04 94.3294 + 47 -552.021055 0.268E-03 0.417281 0.184E-02 0.014517 0.423E-04 96.0934 + 49 -552.021143 0.267E-03 0.417788 0.186E-02 0.014533 0.421E-04 97.5265 + 51 -552.021145 0.259E-03 0.417882 0.179E-02 0.014531 0.409E-04 99.1953 + 53 -552.021241 0.261E-03 0.418355 0.180E-02 0.014550 0.413E-04 100.4427 + 55 -552.021261 0.251E-03 0.418543 0.172E-02 0.014551 0.397E-04 101.9905 + 58 -552.021232 0.247E-03 0.418375 0.169E-02 0.014546 0.392E-04 103.1897 + 60 -552.021229 0.246E-03 0.418299 0.168E-02 0.014547 0.391E-04 104.2414 + 63 -552.021172 0.237E-03 0.418020 0.161E-02 0.014536 0.378E-04 105.8066 + 68 -552.021296 0.231E-03 0.418853 0.157E-02 0.014555 0.370E-04 107.7193 + 70 -552.021251 0.231E-03 0.418513 0.156E-02 0.014550 0.371E-04 108.7199 + 73 -552.021224 0.223E-03 0.418381 0.150E-02 0.014545 0.360E-04 109.8515 + 74 -552.021221 0.221E-03 0.418252 0.148E-02 0.014547 0.356E-04 110.8702 + 77 -552.021221 0.212E-03 0.418253 0.142E-02 0.014547 0.343E-04 112.6446 + 80 -552.021254 0.206E-03 0.418484 0.138E-02 0.014552 0.332E-04 114.3733 + 82 -552.021316 0.206E-03 0.418920 0.139E-02 0.014561 0.332E-04 115.6276 + 85 -552.021338 0.199E-03 0.419002 0.134E-02 0.014566 0.320E-04 117.0512 + 87 -552.021362 0.195E-03 0.419231 0.132E-02 0.014568 0.313E-04 118.4062 + 91 -552.021362 0.189E-03 0.419215 0.127E-02 0.014568 0.304E-04 120.1854 + 94 -552.021497 0.200E-03 0.420080 0.133E-02 0.014590 0.320E-04 121.3053 + 96 -552.021482 0.199E-03 0.419917 0.134E-02 0.014589 0.316E-04 122.3263 + 100 -552.021443 0.198E-03 0.419671 0.134E-02 0.014583 0.315E-04 123.6946 + 103 -552.021408 0.195E-03 0.419407 0.132E-02 0.014578 0.308E-04 125.1485 + 105 -552.021388 0.191E-03 0.419313 0.129E-02 0.014574 0.304E-04 126.4034 + 109 -552.021336 0.187E-03 0.418949 0.127E-02 0.014566 0.297E-04 127.7891 + 113 -552.021299 0.183E-03 0.418650 0.123E-02 0.014562 0.290E-04 129.3851 + 115 -552.021278 0.181E-03 0.418530 0.122E-02 0.014558 0.287E-04 130.4859 + 120 -552.021258 0.176E-03 0.418397 0.119E-02 0.014555 0.278E-04 132.0245 + 123 -552.021289 0.171E-03 0.418535 0.115E-02 0.014562 0.272E-04 133.8570 + 125 -552.021280 0.169E-03 0.418497 0.113E-02 0.014560 0.269E-04 135.3146 + 127 -552.021300 0.170E-03 0.418641 0.114E-02 0.014563 0.270E-04 136.3495 + 131 -552.021350 0.170E-03 0.418934 0.114E-02 0.014572 0.268E-04 137.7223 + 135 -552.021312 0.167E-03 0.418716 0.113E-02 0.014566 0.265E-04 138.7982 + 137 -552.021345 0.164E-03 0.418941 0.111E-02 0.014570 0.261E-04 140.1550 + 141 -552.021385 0.163E-03 0.419130 0.109E-02 0.014578 0.260E-04 141.4368 + 143 -552.021350 0.161E-03 0.418863 0.108E-02 0.014574 0.257E-04 143.1000 + 147 -552.021384 0.160E-03 0.419075 0.107E-02 0.014580 0.256E-04 144.5278 + 151 -552.021433 0.158E-03 0.419372 0.105E-02 0.014588 0.253E-04 145.8181 + 153 -552.021397 0.160E-03 0.419106 0.107E-02 0.014583 0.256E-04 147.1960 + 155 -552.021387 0.158E-03 0.419030 0.106E-02 0.014582 0.253E-04 148.6301 + 159 -552.021361 0.158E-03 0.418759 0.106E-02 0.014580 0.253E-04 149.9658 + 162 -552.021331 0.158E-03 0.418584 0.105E-02 0.014574 0.254E-04 151.1529 + 165 -552.021308 0.156E-03 0.418401 0.104E-02 0.014572 0.250E-04 152.6448 + 169 -552.021317 0.155E-03 0.418435 0.103E-02 0.014574 0.250E-04 153.7337 + 171 -552.021331 0.151E-03 0.418506 0.100E-02 0.014576 0.243E-04 155.1052 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.457665049637817E-002 + ------- + +.. >>>>> [ RES MEM : 4.364513 GB ] [ VIRT MEM : 14.379047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 469.668273 s ] [ CPU TIME: 36026.082356 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.364513 GB ] [ VIRT MEM : 14.379047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 469.671458 s ] [ CPU TIME: 36026.085432 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8932685550818603 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.94561185 +# PT2 -0.07571880 0.00015196 +# rPT2 -0.07463093 0.00014978 +# +# E+PT2 -552.02133065 0.00015196 +# E+rPT2 -552.02024278 0.00014978 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 4.563286308706756E-003 + E = -551.945611846975 + Variance = 0.418490189030329 +/- 1.006624589042554E-003 + PT norm = 0.120733800140550 +/- 1.015626746412389E-004 + PT2 = -7.571879991575770E-002 +/- 1.519646947053513E-004 + rPT2 = -7.463093091952444E-002 +/- 1.497813838225068E-004 + E+PT2 = -552.021330646891 +/- 1.519646947053513E-004 + E+rPT2 = -552.020242777895 +/- 1.497813838225068E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.69282494397 + Vee = 404.096001630027 + Vecp = 0.000000000000000E+000 + T = 551.950560817888 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0857 -552.04617769 + -0.0992 -552.04512288 + -0.1153 -552.04589728 + -0.1364 -552.04499979 + -0.1630 -552.04361970 + -0.1949 -552.04265416 + -0.2318 -552.04154461 + =========== =================== + +* Number of unique alpha determinants 41125 +* Number of unique beta determinants 41125 + +.. >>>>> [ RES MEM : 4.479507 GB ] [ VIRT MEM : 14.482906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 510.179417 s ] [ CPU TIME: 36174.005411 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) 0.6749903485178947 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9456118470 0.004563 0.280E-02 + 1 -551.9582161921 0.004236 0.257E-03 + 2 -551.9584530966 0.004281 0.175E-04 + 3 -551.9584899618 0.004309 0.132E-05 + 4 -551.9584939477 0.004322 0.180E-06 + 5 -551.9584944686 0.004323 0.229E-07 + 6 -551.9584945368 0.004325 0.358E-08 + 7 -551.9584945466 0.004327 0.489E-09 + 8 -551.9584945480 0.004327 0.599E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.776783 GB ] [ VIRT MEM : 14.875008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 877.511849 s ] [ CPU TIME: 36899.414699 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.474014 GB ] [ VIRT MEM : 14.482906 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 877.547039 s ] [ CPU TIME: 36903.921404 s ] <<<<< .. + +* Energy of state 1 -551.9584945480045 +* S^2 of state 1 0.4327098538641367E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.464672 GB ] [ VIRT MEM : 14.478996 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 880.029931 s ] [ CPU TIME: 37013.156864 s ] <<<<< .. + +* Number of generators 327678 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.466728 GB ] [ VIRT MEM : 14.473015 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 880.213987 s ] [ CPU TIME: 37036.716360 s ] <<<<< .. + +* Number of selectors 327678 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -551.9584945480045 + +.. >>>>> [ RES MEM : 4.508961 GB ] [ VIRT MEM : 14.513062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 880.322652 s ] [ CPU TIME: 37050.625707 s ] <<<<< .. + +* Number of generators 327678 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.510254 GB ] [ VIRT MEM : 14.513062 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 880.328010 s ] [ CPU TIME: 37051.312504 s ] <<<<< .. + +* Number of selectors 327678 +* pt2_n_tasks_max 33 +* Number of tasks 360554 +* Number of fragmented tasks 5853 +* Number of threads for PT2 128 +* Memory (Gb) 6.296348069086671 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.025265 0.399E-03 0.378081 0.526E-02 0.012470 0.243E-04 66.2968 + 4 -552.024953 0.418E-03 0.376351 0.378E-02 0.012416 0.661E-04 76.3321 + 5 -552.024711 0.408E-03 0.375771 0.301E-02 0.012349 0.882E-04 84.6365 + 6 -552.024242 0.591E-03 0.373515 0.337E-02 0.012248 0.127E-03 94.3794 + 7 -552.024624 0.636E-03 0.376507 0.421E-02 0.012299 0.119E-03 99.9651 + 8 -552.024606 0.550E-03 0.376345 0.362E-02 0.012298 0.103E-03 107.9565 + 9 -552.024578 0.479E-03 0.376492 0.316E-02 0.012286 0.907E-04 115.3627 + 10 -552.024462 0.447E-03 0.376153 0.283E-02 0.012260 0.866E-04 116.6489 + 11 -552.024518 0.402E-03 0.376414 0.263E-02 0.012271 0.782E-04 118.2404 + 12 -552.024663 0.405E-03 0.376963 0.247E-02 0.012306 0.827E-04 122.1253 + 13 -552.025167 0.654E-03 0.380472 0.437E-02 0.012383 0.112E-03 124.1265 + 14 -552.025366 0.651E-03 0.381882 0.437E-02 0.012413 0.110E-03 127.7597 + 15 -552.025376 0.607E-03 0.382222 0.408E-02 0.012405 0.102E-03 130.6439 + 17 -552.025167 0.551E-03 0.380687 0.375E-02 0.012376 0.909E-04 132.6148 + 18 -552.025302 0.541E-03 0.382096 0.390E-02 0.012383 0.857E-04 135.1405 + 19 -552.025084 0.558E-03 0.380676 0.394E-02 0.012352 0.880E-04 139.7380 + 20 -552.025057 0.530E-03 0.380580 0.374E-02 0.012346 0.837E-04 144.8803 + 22 -552.025058 0.472E-03 0.380523 0.341E-02 0.012345 0.749E-04 147.5340 + 23 -552.025142 0.461E-03 0.381000 0.329E-02 0.012361 0.743E-04 149.7236 + 24 -552.025138 0.441E-03 0.380895 0.315E-02 0.012362 0.711E-04 152.5231 + 25 -552.025164 0.428E-03 0.381210 0.306E-02 0.012361 0.683E-04 153.9648 + 26 -552.025063 0.424E-03 0.380605 0.300E-02 0.012343 0.683E-04 155.1066 + 27 -552.024930 0.419E-03 0.379581 0.294E-02 0.012327 0.680E-04 160.1799 + 28 -552.024916 0.404E-03 0.379328 0.284E-02 0.012328 0.655E-04 163.9748 + 29 -552.024790 0.399E-03 0.378566 0.280E-02 0.012305 0.639E-04 167.7157 + 30 -552.024802 0.388E-03 0.378634 0.273E-02 0.012307 0.619E-04 170.3693 + 31 -552.024809 0.374E-03 0.378655 0.263E-02 0.012308 0.595E-04 171.9517 + 32 -552.024862 0.369E-03 0.378968 0.261E-02 0.012316 0.583E-04 174.2236 + 33 -552.024873 0.349E-03 0.378909 0.245E-02 0.012321 0.558E-04 176.2152 + 34 -552.024945 0.347E-03 0.379499 0.245E-02 0.012330 0.549E-04 178.7454 + 35 -552.025088 0.366E-03 0.380449 0.257E-02 0.012352 0.577E-04 180.4279 + 36 -552.024961 0.384E-03 0.379639 0.267E-02 0.012331 0.607E-04 182.1997 + 37 -552.025041 0.382E-03 0.380031 0.263E-02 0.012348 0.614E-04 183.4548 + 38 -552.024995 0.372E-03 0.379853 0.258E-02 0.012338 0.593E-04 184.5363 + 39 -552.025027 0.364E-03 0.379964 0.252E-02 0.012346 0.583E-04 185.7548 + 40 -552.025081 0.356E-03 0.380055 0.245E-02 0.012361 0.579E-04 186.9963 + 41 -552.025157 0.356E-03 0.380549 0.244E-02 0.012373 0.577E-04 189.1291 + 42 -552.025154 0.345E-03 0.380635 0.238E-02 0.012371 0.554E-04 192.4719 + 43 -552.025114 0.339E-03 0.380296 0.235E-02 0.012366 0.543E-04 194.4847 + 44 -552.025116 0.333E-03 0.380142 0.232E-02 0.012372 0.536E-04 195.4943 + 45 -552.025187 0.334E-03 0.380594 0.231E-02 0.012383 0.535E-04 196.6524 + 47 -552.025233 0.332E-03 0.381000 0.230E-02 0.012388 0.531E-04 199.4635 + 49 -552.025245 0.322E-03 0.381003 0.224E-02 0.012391 0.512E-04 201.5576 + 50 -552.025222 0.317E-03 0.380823 0.219E-02 0.012388 0.510E-04 203.9180 + 52 -552.025239 0.320E-03 0.381085 0.223E-02 0.012386 0.512E-04 205.6992 + 54 -552.025187 0.311E-03 0.380662 0.217E-02 0.012380 0.495E-04 208.0725 + 55 -552.025204 0.307E-03 0.380809 0.215E-02 0.012382 0.486E-04 210.2200 + 58 -552.025157 0.295E-03 0.380528 0.205E-02 0.012374 0.466E-04 211.7334 + 60 -552.025109 0.288E-03 0.380196 0.200E-02 0.012367 0.456E-04 213.0570 + 61 -552.025175 0.291E-03 0.380645 0.201E-02 0.012377 0.461E-04 214.1749 + 63 -552.025265 0.303E-03 0.381255 0.210E-02 0.012391 0.475E-04 216.6805 + 67 -552.025266 0.290E-03 0.381036 0.201E-02 0.012397 0.454E-04 218.4721 + 68 -552.025329 0.292E-03 0.381448 0.202E-02 0.012407 0.459E-04 219.9446 + 69 -552.025378 0.292E-03 0.381707 0.201E-02 0.012416 0.461E-04 221.1263 + 70 -552.025347 0.289E-03 0.381501 0.199E-02 0.012412 0.457E-04 222.3681 + 71 -552.025362 0.282E-03 0.381604 0.193E-02 0.012414 0.446E-04 223.5532 + 74 -552.025313 0.280E-03 0.381255 0.191E-02 0.012406 0.446E-04 226.4978 + 76 -552.025343 0.274E-03 0.381588 0.188E-02 0.012408 0.435E-04 227.9167 + 77 -552.025281 0.278E-03 0.381251 0.189E-02 0.012397 0.443E-04 229.4126 + 78 -552.025282 0.274E-03 0.381217 0.186E-02 0.012398 0.437E-04 230.4500 + 80 -552.025289 0.269E-03 0.381231 0.183E-02 0.012400 0.429E-04 232.7515 + 82 -552.025220 0.264E-03 0.380791 0.180E-02 0.012389 0.419E-04 234.9882 + 84 -552.025225 0.258E-03 0.380809 0.176E-02 0.012390 0.409E-04 236.3834 + 85 -552.025210 0.255E-03 0.380708 0.174E-02 0.012387 0.404E-04 237.6475 + 86 -552.025270 0.259E-03 0.381045 0.175E-02 0.012398 0.414E-04 239.0064 + 87 -552.025296 0.257E-03 0.381204 0.174E-02 0.012403 0.411E-04 240.4651 + 89 -552.025371 0.258E-03 0.381783 0.175E-02 0.012412 0.411E-04 241.6050 + 91 -552.025351 0.253E-03 0.381611 0.171E-02 0.012410 0.403E-04 243.5095 + 93 -552.025246 0.258E-03 0.380905 0.175E-02 0.012393 0.411E-04 245.2832 + 96 -552.025192 0.257E-03 0.380606 0.174E-02 0.012384 0.409E-04 247.2813 + 97 -552.025196 0.254E-03 0.380735 0.172E-02 0.012382 0.405E-04 248.2923 + 100 -552.025142 0.254E-03 0.380445 0.174E-02 0.012372 0.402E-04 249.7748 + 103 -552.025154 0.247E-03 0.380543 0.169E-02 0.012373 0.392E-04 252.6593 + 104 -552.025181 0.246E-03 0.380693 0.168E-02 0.012378 0.391E-04 254.1489 + 107 -552.025136 0.242E-03 0.380317 0.165E-02 0.012373 0.383E-04 255.8336 + 110 -552.025074 0.238E-03 0.379875 0.163E-02 0.012364 0.377E-04 257.2620 + 111 -552.025092 0.237E-03 0.379991 0.162E-02 0.012367 0.374E-04 258.5873 + 113 -552.025042 0.235E-03 0.379651 0.161E-02 0.012359 0.372E-04 260.5819 + 115 -552.024999 0.229E-03 0.379339 0.156E-02 0.012353 0.362E-04 262.5214 + 118 -552.024942 0.225E-03 0.378913 0.154E-02 0.012345 0.356E-04 263.7366 + 120 -552.024919 0.222E-03 0.378749 0.152E-02 0.012342 0.351E-04 265.3209 + 122 -552.024928 0.222E-03 0.378811 0.152E-02 0.012343 0.348E-04 266.4358 + 123 -552.024925 0.217E-03 0.378844 0.149E-02 0.012342 0.341E-04 268.3127 + 124 -552.024909 0.216E-03 0.378747 0.148E-02 0.012339 0.339E-04 269.8921 + 125 -552.024906 0.214E-03 0.378706 0.147E-02 0.012339 0.336E-04 271.3264 + 127 -552.024859 0.214E-03 0.378401 0.147E-02 0.012331 0.336E-04 273.1426 + 129 -552.024812 0.214E-03 0.378091 0.147E-02 0.012324 0.335E-04 274.6898 + 132 -552.024786 0.208E-03 0.377885 0.143E-02 0.012321 0.327E-04 275.9157 + 134 -552.024764 0.206E-03 0.377751 0.141E-02 0.012317 0.324E-04 277.2560 + 136 -552.024754 0.204E-03 0.377670 0.140E-02 0.012316 0.321E-04 278.6546 + 137 -552.024742 0.203E-03 0.377575 0.139E-02 0.012314 0.319E-04 280.5646 + 139 -552.024728 0.200E-03 0.377489 0.137E-02 0.012312 0.315E-04 281.7864 + 142 -552.024711 0.196E-03 0.377378 0.134E-02 0.012309 0.309E-04 284.1059 + 144 -552.024736 0.195E-03 0.377513 0.133E-02 0.012314 0.308E-04 285.8669 + 146 -552.024735 0.193E-03 0.377519 0.131E-02 0.012313 0.304E-04 286.9429 + 148 -552.024736 0.190E-03 0.377536 0.130E-02 0.012313 0.300E-04 288.3936 + 150 -552.024775 0.193E-03 0.377818 0.132E-02 0.012319 0.302E-04 289.6370 + 152 -552.024769 0.191E-03 0.377780 0.131E-02 0.012318 0.299E-04 291.7412 + 153 -552.024769 0.190E-03 0.377789 0.131E-02 0.012318 0.297E-04 293.1454 + 154 -552.024785 0.189E-03 0.377927 0.130E-02 0.012319 0.296E-04 294.2908 + 155 -552.024780 0.188E-03 0.377883 0.130E-02 0.012319 0.294E-04 295.4072 + 157 -552.024738 0.189E-03 0.377594 0.130E-02 0.012312 0.295E-04 296.9058 + 159 -552.024762 0.187E-03 0.377750 0.128E-02 0.012316 0.292E-04 298.1025 + 160 -552.024768 0.186E-03 0.377795 0.127E-02 0.012317 0.291E-04 299.3393 + 163 -552.024762 0.184E-03 0.377781 0.126E-02 0.012315 0.289E-04 301.0738 + 165 -552.024735 0.183E-03 0.377601 0.125E-02 0.012311 0.287E-04 302.3413 + 168 -552.024735 0.183E-03 0.377628 0.125E-02 0.012310 0.287E-04 304.1581 + 169 -552.024715 0.183E-03 0.377504 0.125E-02 0.012307 0.288E-04 305.3872 + 171 -552.024700 0.182E-03 0.377401 0.124E-02 0.012305 0.286E-04 307.2867 + 172 -552.024700 0.181E-03 0.377366 0.124E-02 0.012305 0.285E-04 308.5455 + 174 -552.024699 0.179E-03 0.377341 0.122E-02 0.012306 0.282E-04 309.6728 + 176 -552.024691 0.175E-03 0.377283 0.119E-02 0.012304 0.276E-04 311.4684 + 179 -552.024719 0.173E-03 0.377509 0.118E-02 0.012308 0.272E-04 312.6607 + 181 -552.024706 0.172E-03 0.377396 0.117E-02 0.012306 0.270E-04 314.6839 + 184 -552.024718 0.165E-03 0.377481 0.113E-02 0.012308 0.261E-04 315.7877 + 186 -552.024721 0.164E-03 0.377497 0.112E-02 0.012309 0.258E-04 316.7962 + 189 -552.024734 0.162E-03 0.377537 0.110E-02 0.012312 0.255E-04 318.4484 + 191 -552.024721 0.162E-03 0.377427 0.110E-02 0.012311 0.255E-04 319.9274 + 193 -552.024748 0.159E-03 0.377596 0.109E-02 0.012315 0.251E-04 321.5783 + 196 -552.024741 0.159E-03 0.377585 0.109E-02 0.012314 0.251E-04 323.0445 + 198 -552.024741 0.158E-03 0.377598 0.108E-02 0.012313 0.248E-04 324.9733 + 202 -552.024720 0.156E-03 0.377448 0.107E-02 0.012310 0.244E-04 326.1205 + 205 -552.024726 0.156E-03 0.377468 0.107E-02 0.012311 0.243E-04 327.6962 + 208 -552.024729 0.155E-03 0.377489 0.106E-02 0.012312 0.243E-04 329.1649 + 213 -552.024701 0.155E-03 0.377305 0.106E-02 0.012307 0.242E-04 330.9162 + 215 -552.024689 0.152E-03 0.377214 0.104E-02 0.012306 0.239E-04 332.3132 + 216 -552.024678 0.152E-03 0.377145 0.104E-02 0.012304 0.239E-04 333.4144 + 220 -552.024685 0.150E-03 0.377166 0.103E-02 0.012305 0.236E-04 335.2978 + 221 -552.024681 0.150E-03 0.377149 0.102E-02 0.012305 0.235E-04 336.5798 + 226 -552.024663 0.149E-03 0.377024 0.102E-02 0.012302 0.235E-04 338.1926 + 228 -552.024664 0.148E-03 0.377039 0.101E-02 0.012302 0.233E-04 339.7163 + 229 -552.024663 0.147E-03 0.377027 0.101E-02 0.012302 0.232E-04 340.7238 + 232 -552.024671 0.145E-03 0.377105 0.989E-03 0.012303 0.229E-04 342.4901 + 235 -552.024647 0.144E-03 0.376952 0.982E-03 0.012299 0.228E-04 343.8571 + 239 -552.024632 0.142E-03 0.376822 0.970E-03 0.012297 0.225E-04 344.9951 + 241 -552.024648 0.142E-03 0.376925 0.967E-03 0.012300 0.224E-04 346.0565 + 244 -552.024648 0.140E-03 0.376923 0.955E-03 0.012300 0.221E-04 347.2915 + 247 -552.024639 0.138E-03 0.376886 0.942E-03 0.012298 0.219E-04 348.6501 + 250 -552.024635 0.137E-03 0.376847 0.932E-03 0.012297 0.216E-04 349.7634 + 253 -552.024645 0.137E-03 0.376931 0.933E-03 0.012298 0.215E-04 351.6135 + 256 -552.024641 0.135E-03 0.376893 0.925E-03 0.012298 0.213E-04 353.0660 + 258 -552.024663 0.135E-03 0.377035 0.924E-03 0.012302 0.213E-04 354.4561 + 260 -552.024659 0.134E-03 0.377025 0.917E-03 0.012301 0.212E-04 355.8866 + 263 -552.024684 0.133E-03 0.377173 0.906E-03 0.012305 0.210E-04 358.3879 + 267 -552.024737 0.134E-03 0.377521 0.911E-03 0.012313 0.213E-04 360.2005 + 271 -552.024735 0.134E-03 0.377503 0.909E-03 0.012313 0.213E-04 361.9173 + 272 -552.024738 0.134E-03 0.377528 0.906E-03 0.012313 0.212E-04 363.2425 + 277 -552.024723 0.132E-03 0.377454 0.896E-03 0.012311 0.210E-04 364.8958 + 280 -552.024698 0.129E-03 0.377295 0.878E-03 0.012306 0.204E-04 366.4134 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.230999286979554E-002 + ------- + +.. >>>>> [ RES MEM : 4.807575 GB ] [ VIRT MEM : 14.779488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1248.699979 s ] [ CPU TIME: 83966.985387 s ] <<<<< .. + +* Number of generators 327678 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.807575 GB ] [ VIRT MEM : 14.779488 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1248.709349 s ] [ CPU TIME: 83966.994632 s ] <<<<< .. + +* Number of selectors 327678 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9069273053506324 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.95849455 +# PT2 -0.06622747 0.00012989 +# rPT2 -0.06542212 0.00012831 +# +# E+PT2 -552.02472201 0.00012989 +# E+rPT2 -552.02391667 0.00012831 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.327098538641367E-003 + E = -551.958494548005 + Variance = 0.377455871301169 +/- 8.829107866107698E-004 + PT norm = 0.110950407253852 +/- 9.240959458181193E-005 + PT2 = -6.622746661979625E-002 +/- 1.298853858572417E-004 + rPT2 = -6.542212077947403E-002 +/- 1.283059406427767E-004 + E+PT2 = -552.024722014624 +/- 1.298853858572417E-004 + E+rPT2 = -552.023916668784 +/- 1.283059406427767E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.69121754811 + Vee = 404.065487914408 + Vecp = 0.000000000000000E+000 + T = 551.966584436621 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0746 -552.05001708 + -0.0857 -552.04803291 + -0.0992 -552.04659773 + -0.1153 -552.04661340 + -0.1364 -552.04572294 + -0.1630 -552.04444401 + -0.1949 -552.04346267 + =========== =================== + +* Number of unique alpha determinants 70038 +* Number of unique beta determinants 70050 + +.. >>>>> [ RES MEM : 4.251045 GB ] [ VIRT MEM : 14.212833 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1355.920178 s ] [ CPU TIME: 84369.809953 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) 1.285800140351057 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9584945480 0.004327 0.237E-02 + 1 -551.9697692384 0.004146 0.156E-03 + 2 -551.9699625654 0.004166 0.111E-04 + 3 -551.9699881689 0.004205 0.132E-05 + 4 -551.9699918900 0.004215 0.197E-06 + 5 -551.9699924782 0.004216 0.284E-07 + 6 -551.9699925644 0.004217 0.432E-08 + 7 -551.9699925774 0.004218 0.656E-09 + 8 -551.9699925794 0.004219 0.911E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.842392 GB ] [ VIRT MEM : 14.983448 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2309.433045 s ] [ CPU TIME: 85940.453672 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.236889 GB ] [ VIRT MEM : 14.200722 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2309.490676 s ] [ CPU TIME: 85947.829377 s ] <<<<< .. + +* Energy of state 1 -551.9699925793668 +* S^2 of state 1 0.4218512284632828E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.226017 GB ] [ VIRT MEM : 14.199535 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2315.098088 s ] [ CPU TIME: 86092.833929 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.203037 GB ] [ VIRT MEM : 14.167892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2315.509793 s ] [ CPU TIME: 86145.531933 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -551.9699925793668 + +.. >>>>> [ RES MEM : 4.271984 GB ] [ VIRT MEM : 14.235882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2315.711395 s ] [ CPU TIME: 86171.334281 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.271984 GB ] [ VIRT MEM : 14.235882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2315.719618 s ] [ CPU TIME: 86172.386769 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 720248 +* Number of fragmented tasks 6436 +* Number of threads for PT2 128 +* Memory (Gb) 12.58426660001278 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.033340 0.176E-02 0.376963 0.135E-01 0.011263 0.200E-03 149.8639 + 4 -552.031189 0.262E-02 0.363112 0.176E-01 0.010912 0.406E-03 171.9640 + 5 -552.029506 0.267E-02 0.350769 0.187E-01 0.010679 0.396E-03 191.4121 + 6 -552.029225 0.217E-02 0.348577 0.153E-01 0.010641 0.321E-03 211.4272 + 7 -552.029173 0.182E-02 0.348709 0.128E-01 0.010613 0.271E-03 224.0741 + 8 -552.028916 0.159E-02 0.347664 0.111E-01 0.010556 0.241E-03 240.9238 + 9 -552.028130 0.161E-02 0.341791 0.114E-01 0.010453 0.236E-03 255.4164 + 10 -552.028173 0.143E-02 0.341624 0.101E-01 0.010473 0.209E-03 259.4501 + 11 -552.028357 0.128E-02 0.342921 0.903E-02 0.010495 0.187E-03 263.4481 + 12 -552.027984 0.123E-02 0.340774 0.853E-02 0.010429 0.183E-03 270.2396 + 13 -552.027525 0.122E-02 0.337744 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-552.027458 0.162E-03 0.336839 0.112E-02 0.010355 0.249E-04 708.1181 + 271 -552.027445 0.162E-03 0.336737 0.112E-02 0.010353 0.249E-04 709.2777 + 272 -552.027446 0.161E-03 0.336732 0.112E-02 0.010354 0.248E-04 710.8800 + 275 -552.027436 0.161E-03 0.336673 0.112E-02 0.010352 0.248E-04 712.4526 + 277 -552.027437 0.160E-03 0.336691 0.111E-02 0.010352 0.247E-04 714.1282 + 279 -552.027446 0.159E-03 0.336783 0.110E-02 0.010353 0.245E-04 715.1311 + 281 -552.027432 0.159E-03 0.336686 0.110E-02 0.010351 0.244E-04 716.7370 + 284 -552.027436 0.157E-03 0.336740 0.109E-02 0.010351 0.241E-04 718.3871 + 287 -552.027448 0.156E-03 0.336830 0.108E-02 0.010352 0.239E-04 720.2452 + 288 -552.027446 0.155E-03 0.336813 0.108E-02 0.010352 0.239E-04 721.5280 + 290 -552.027446 0.154E-03 0.336843 0.107E-02 0.010352 0.237E-04 722.8402 + 292 -552.027454 0.153E-03 0.336906 0.106E-02 0.010353 0.236E-04 724.0604 + 293 -552.027470 0.153E-03 0.337027 0.107E-02 0.010355 0.236E-04 725.4054 + 294 -552.027466 0.153E-03 0.336996 0.106E-02 0.010354 0.235E-04 726.9516 + 297 -552.027501 0.150E-03 0.337248 0.104E-02 0.010359 0.231E-04 728.1385 + 299 -552.027497 0.149E-03 0.337230 0.103E-02 0.010358 0.230E-04 730.2858 + 302 -552.027481 0.148E-03 0.337129 0.103E-02 0.010356 0.228E-04 732.4400 + 306 -552.027478 0.146E-03 0.337093 0.102E-02 0.010356 0.226E-04 734.1684 + 307 -552.027473 0.146E-03 0.337064 0.101E-02 0.010355 0.226E-04 735.5639 + 310 -552.027470 0.145E-03 0.337063 0.100E-02 0.010354 0.224E-04 737.9113 + 311 -552.027469 0.144E-03 0.337066 0.100E-02 0.010354 0.223E-04 739.1836 + 313 -552.027472 0.143E-03 0.337105 0.995E-03 0.010354 0.222E-04 740.5410 + 316 -552.027458 0.142E-03 0.336985 0.989E-03 0.010352 0.220E-04 742.6665 + 317 -552.027466 0.142E-03 0.337027 0.986E-03 0.010354 0.220E-04 743.8099 + 319 -552.027476 0.141E-03 0.337076 0.982E-03 0.010355 0.219E-04 744.8659 + 322 -552.027456 0.139E-03 0.336957 0.965E-03 0.010352 0.214E-04 747.6849 + 325 -552.027437 0.138E-03 0.336842 0.959E-03 0.010349 0.213E-04 749.7214 + 328 -552.027415 0.138E-03 0.336688 0.959E-03 0.010346 0.213E-04 751.2096 + 329 -552.027408 0.138E-03 0.336645 0.957E-03 0.010345 0.212E-04 752.4471 + 331 -552.027400 0.138E-03 0.336589 0.956E-03 0.010343 0.212E-04 753.9984 + 335 -552.027421 0.138E-03 0.336729 0.959E-03 0.010346 0.212E-04 755.9327 + 339 -552.027417 0.137E-03 0.336720 0.956E-03 0.010346 0.211E-04 757.0000 + 342 -552.027448 0.136E-03 0.336957 0.945E-03 0.010349 0.208E-04 758.8732 + 344 -552.027450 0.135E-03 0.336979 0.940E-03 0.010350 0.207E-04 760.3356 + 347 -552.027464 0.135E-03 0.337084 0.941E-03 0.010352 0.207E-04 762.0135 + 349 -552.027470 0.134E-03 0.337118 0.937E-03 0.010353 0.206E-04 763.0462 + 350 -552.027476 0.134E-03 0.337155 0.935E-03 0.010353 0.205E-04 764.6938 + 352 -552.027481 0.133E-03 0.337197 0.931E-03 0.010354 0.205E-04 765.7841 + 356 -552.027501 0.133E-03 0.337332 0.926E-03 0.010357 0.203E-04 766.8796 + 357 -552.027501 0.132E-03 0.337331 0.923E-03 0.010357 0.203E-04 768.1066 + 358 -552.027496 0.132E-03 0.337308 0.921E-03 0.010356 0.202E-04 769.6464 + 359 -552.027494 0.132E-03 0.337283 0.919E-03 0.010356 0.202E-04 771.9892 + 364 -552.027498 0.131E-03 0.337314 0.913E-03 0.010357 0.201E-04 773.4722 + 367 -552.027491 0.130E-03 0.337246 0.908E-03 0.010356 0.200E-04 774.8637 + 369 -552.027482 0.130E-03 0.337192 0.905E-03 0.010354 0.199E-04 775.9592 + 371 -552.027478 0.129E-03 0.337141 0.902E-03 0.010354 0.199E-04 777.1948 + 372 -552.027480 0.129E-03 0.337155 0.900E-03 0.010355 0.198E-04 778.4733 + 374 -552.027462 0.129E-03 0.337061 0.899E-03 0.010351 0.199E-04 779.6543 + 378 -552.027463 0.128E-03 0.337058 0.892E-03 0.010352 0.197E-04 781.7291 + 380 -552.027470 0.128E-03 0.337093 0.888E-03 0.010353 0.196E-04 783.0864 + 382 -552.027473 0.127E-03 0.337119 0.884E-03 0.010353 0.195E-04 784.6302 + 385 -552.027479 0.127E-03 0.337173 0.882E-03 0.010354 0.195E-04 785.9912 + 386 -552.027475 0.127E-03 0.337151 0.880E-03 0.010353 0.195E-04 787.0227 + 388 -552.027469 0.126E-03 0.337102 0.876E-03 0.010352 0.194E-04 788.7608 + 391 -552.027492 0.123E-03 0.337261 0.856E-03 0.010356 0.188E-04 789.9391 + 393 -552.027520 0.124E-03 0.337494 0.868E-03 0.010360 0.189E-04 791.5063 + 394 -552.027516 0.123E-03 0.337469 0.866E-03 0.010359 0.188E-04 792.8395 + 395 -552.027509 0.123E-03 0.337413 0.866E-03 0.010358 0.188E-04 793.9035 + 399 -552.027501 0.122E-03 0.337339 0.858E-03 0.010357 0.187E-04 795.1241 + 402 -552.027490 0.122E-03 0.337256 0.854E-03 0.010356 0.186E-04 796.6486 + 403 -552.027484 0.121E-03 0.337222 0.852E-03 0.010355 0.186E-04 797.7493 + 405 -552.027476 0.121E-03 0.337164 0.850E-03 0.010354 0.185E-04 799.6398 + 409 -552.027474 0.121E-03 0.337156 0.849E-03 0.010353 0.185E-04 800.8735 + 411 -552.027467 0.121E-03 0.337103 0.849E-03 0.010352 0.185E-04 802.3056 + 414 -552.027486 0.121E-03 0.337219 0.846E-03 0.010355 0.185E-04 804.4951 + 418 -552.027509 0.121E-03 0.337363 0.843E-03 0.010359 0.184E-04 806.1028 + 421 -552.027516 0.120E-03 0.337414 0.838E-03 0.010360 0.184E-04 807.3987 + 423 -552.027516 0.120E-03 0.337430 0.837E-03 0.010360 0.183E-04 809.8737 + 427 -552.027504 0.119E-03 0.337338 0.832E-03 0.010358 0.182E-04 811.0961 + 430 -552.027491 0.119E-03 0.337234 0.831E-03 0.010356 0.182E-04 812.8022 + 432 -552.027492 0.118E-03 0.337231 0.827E-03 0.010356 0.181E-04 813.9521 + 433 -552.027493 0.118E-03 0.337241 0.825E-03 0.010357 0.181E-04 815.1475 + 438 -552.027492 0.117E-03 0.337213 0.821E-03 0.010357 0.180E-04 816.6862 + 440 -552.027484 0.117E-03 0.337149 0.819E-03 0.010356 0.179E-04 818.1539 + 442 -552.027473 0.117E-03 0.337077 0.818E-03 0.010354 0.179E-04 819.2703 + 446 -552.027477 0.115E-03 0.337069 0.803E-03 0.010356 0.176E-04 820.9859 + 447 -552.027472 0.115E-03 0.337031 0.802E-03 0.010355 0.176E-04 822.1408 + 451 -552.027464 0.114E-03 0.336969 0.797E-03 0.010354 0.174E-04 823.1819 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.035395598420942E-002 + ------- + +.. >>>>> [ RES MEM : 3.579018 GB ] [ VIRT MEM : 13.554943 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3143.277139 s ] [ CPU TIME: 191349.510876 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.578785 GB ] [ VIRT MEM : 13.554474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3143.292607 s ] [ CPU TIME: 191349.526221 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9194154875091289 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.96999258 +# PT2 -0.05747135 0.00011397 +# rPT2 -0.05688239 0.00011280 +# +# E+PT2 -552.02746393 0.00011397 +# E+rPT2 -552.02687497 0.00011280 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 4.218512284632828E-003 + E = -551.969992579367 + Variance = 0.336968903901513 +/- 7.972807058629363E-004 + PT norm = 0.101754390491071 +/- 8.572346385000846E-005 + PT2 = -5.747135121232404E-002 +/- 1.139675305519748E-004 + rPT2 = -5.688239341463246E-002 +/- 1.127996083718566E-004 + E+PT2 = -552.027463930579 +/- 1.139675305519748E-004 + E+rPT2 = -552.026874972781 +/- 1.127996083718566E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.68698796769 + Vee = 404.033812227579 + Vecp = 0.000000000000000E+000 + T = 551.982532511668 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0654 -552.04657998 + -0.0746 -552.04822976 + -0.0857 -552.04777737 + -0.0992 -552.04690460 + -0.1153 -552.04682303 + -0.1364 -552.04608221 + -0.1630 -552.04496855 + =========== =================== + +* Number of unique alpha determinants 117080 +* Number of unique beta determinants 117083 + +.. >>>>> [ RES MEM : 3.825516 GB ] [ VIRT MEM : 13.848434 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3437.572475 s ] [ CPU TIME: 192002.491080 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) 2.450642004609108 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9699925794 0.004219 0.207E-02 + 1 -551.9802856418 0.003940 0.151E-03 + 2 -551.9804716857 0.003963 0.981E-05 + 3 -551.9804967767 0.004000 0.162E-05 + 4 -551.9805012408 0.004011 0.283E-06 + 5 -551.9805020234 0.004013 0.442E-07 + 6 -551.9805021568 0.004014 0.828E-08 + 7 -551.9805021813 0.004015 0.150E-08 + 8 -551.9805021858 0.004015 0.258E-09 + 9 -551.9805021866 0.004015 0.371E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.317513 GB ] [ VIRT MEM : 15.628819 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6333.335944 s ] [ CPU TIME: 196185.465921 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.048061 GB ] [ VIRT MEM : 14.064842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6333.443548 s ] [ CPU TIME: 196199.239299 s ] <<<<< .. + +* Energy of state 1 -551.9805021865886 +* S^2 of state 1 0.4015054251631149E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.032223 GB ] [ VIRT MEM : 14.064842 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6341.632477 s ] [ CPU TIME: 196315.855266 s ] <<<<< .. + +* Number of generators 1310719 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.786346 GB ] [ VIRT MEM : 13.801601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6342.439979 s ] [ CPU TIME: 196395.223886 s ] <<<<< .. + +* Number of selectors 1310719 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -551.9805021865886 + +.. >>>>> [ RES MEM : 3.981899 GB ] [ VIRT MEM : 13.998390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6342.939213 s ] [ CPU TIME: 196452.107885 s ] <<<<< .. + +* Number of generators 1310719 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.981899 GB ] [ VIRT MEM : 13.998390 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6342.965276 s ] [ CPU TIME: 196452.133823 s ] <<<<< .. + +* Number of selectors 1310719 +* pt2_n_tasks_max 132 +* Number of tasks 1422234 +* Number of fragmented tasks 6977 +* Number of threads for PT2 128 +* Memory (Gb) 25.16010348919779 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.033534 0.834E-03 0.320354 0.258E-02 0.009222 0.214E-03 399.2350 + 4 -552.032926 0.879E-03 0.316792 0.430E-02 0.009123 0.182E-03 463.7960 + 5 -552.031824 0.136E-02 0.308877 0.925E-02 0.008972 0.211E-03 517.3061 + 6 -552.031873 0.110E-02 0.309281 0.745E-02 0.008979 0.170E-03 573.6835 + 7 -552.031763 0.925E-03 0.307643 0.642E-02 0.008994 0.144E-03 611.6359 + 8 -552.031941 0.815E-03 0.308664 0.560E-02 0.009022 0.128E-03 663.2873 + 9 -552.031938 0.711E-03 0.309502 0.495E-02 0.008999 0.115E-03 706.1434 + 10 -552.031768 0.655E-03 0.308878 0.446E-02 0.008958 0.109E-03 715.1313 + 11 -552.031624 0.611E-03 0.306908 0.456E-02 0.008962 0.980E-04 726.0961 + 12 -552.031510 0.571E-03 0.306370 0.420E-02 0.008934 0.943E-04 747.7984 + 13 -552.031760 0.572E-03 0.309111 0.471E-02 0.008950 0.869E-04 758.4527 + 14 -552.032017 0.587E-03 0.311334 0.485E-02 0.008976 0.849E-04 782.2227 + 15 -552.031980 0.547E-03 0.310478 0.459E-02 0.008984 0.795E-04 800.2812 + 17 -552.031768 0.529E-03 0.309459 0.432E-02 0.008938 0.792E-04 809.3934 + 18 -552.031577 0.537E-03 0.308214 0.428E-02 0.008908 0.811E-04 822.7361 + 19 -552.031444 0.521E-03 0.307195 0.408E-02 0.008892 0.782E-04 847.9776 + 20 -552.031237 0.539E-03 0.305906 0.410E-02 0.008858 0.823E-04 875.4584 + 21 -552.031105 0.529E-03 0.305289 0.395E-02 0.008831 0.828E-04 879.3268 + 22 -552.031103 0.502E-03 0.305359 0.376E-02 0.008830 0.785E-04 890.1202 + 23 -552.031305 0.522E-03 0.306844 0.389E-02 0.008858 0.803E-04 902.0692 + 24 -552.031380 0.505E-03 0.307472 0.378E-02 0.008870 0.778E-04 911.9445 + 25 -552.031460 0.495E-03 0.308207 0.374E-02 0.008878 0.747E-04 920.5628 + 26 -552.031256 0.518E-03 0.307012 0.379E-02 0.008843 0.801E-04 926.3287 + 27 -552.031064 0.535E-03 0.305908 0.381E-02 0.008809 0.843E-04 952.9968 + 28 -552.031047 0.516E-03 0.305760 0.367E-02 0.008806 0.812E-04 972.4798 + 29 -552.030995 0.497E-03 0.305287 0.357E-02 0.008800 0.780E-04 990.1197 + 30 -552.030913 0.493E-03 0.304828 0.353E-02 0.008783 0.768E-04 1011.5167 + 31 -552.030961 0.478E-03 0.305250 0.346E-02 0.008789 0.737E-04 1018.0189 + 32 -552.030867 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0.297830 0.792E-03 0.008662 0.167E-04 2174.9111 + 565 -552.029978 0.111E-03 0.297793 0.790E-03 0.008661 0.167E-04 2177.7899 + 567 -552.029976 0.111E-03 0.297785 0.788E-03 0.008661 0.167E-04 2179.4041 + 568 -552.029980 0.111E-03 0.297810 0.787E-03 0.008661 0.167E-04 2180.8227 + 570 -552.029980 0.111E-03 0.297819 0.785E-03 0.008661 0.166E-04 2182.5948 + 572 -552.029992 0.111E-03 0.297904 0.786E-03 0.008663 0.166E-04 2183.7051 + 573 -552.029993 0.111E-03 0.297914 0.785E-03 0.008663 0.166E-04 2186.5512 + 575 -552.030004 0.111E-03 0.297991 0.784E-03 0.008665 0.166E-04 2187.7247 + 577 -552.030002 0.110E-03 0.297965 0.781E-03 0.008665 0.164E-04 2189.7186 + 579 -552.030001 0.110E-03 0.297955 0.779E-03 0.008665 0.164E-04 2190.9470 + 582 -552.030000 0.109E-03 0.297939 0.775E-03 0.008665 0.163E-04 2194.2768 + 584 -552.029995 0.109E-03 0.297906 0.773E-03 0.008664 0.163E-04 2196.2781 + 585 -552.029986 0.109E-03 0.297846 0.774E-03 0.008662 0.163E-04 2197.5390 + 587 -552.029978 0.109E-03 0.297798 0.773E-03 0.008661 0.163E-04 2198.9296 + 589 -552.029971 0.109E-03 0.297752 0.771E-03 0.008660 0.163E-04 2201.4571 + 592 -552.029980 0.108E-03 0.297805 0.768E-03 0.008661 0.162E-04 2202.7276 + 593 -552.029985 0.108E-03 0.297846 0.768E-03 0.008662 0.162E-04 2204.9861 + 596 -552.029997 0.108E-03 0.297938 0.768E-03 0.008664 0.162E-04 2206.5117 + 599 -552.029986 0.108E-03 0.297856 0.766E-03 0.008662 0.161E-04 2210.5114 + 602 -552.029987 0.108E-03 0.297866 0.764E-03 0.008662 0.161E-04 2212.8011 + 606 -552.029975 0.107E-03 0.297772 0.760E-03 0.008661 0.160E-04 2215.2100 + 607 -552.029970 0.107E-03 0.297734 0.760E-03 0.008660 0.160E-04 2216.2813 + 608 -552.029968 0.107E-03 0.297721 0.759E-03 0.008660 0.160E-04 2218.4712 + 611 -552.029962 0.107E-03 0.297673 0.757E-03 0.008659 0.159E-04 2220.4605 + 612 -552.029962 0.106E-03 0.297684 0.756E-03 0.008659 0.159E-04 2223.5569 + 616 -552.029961 0.106E-03 0.297684 0.752E-03 0.008658 0.158E-04 2225.5513 + 618 -552.029951 0.106E-03 0.297617 0.752E-03 0.008657 0.158E-04 2227.6595 + 619 -552.029955 0.106E-03 0.297640 0.751E-03 0.008657 0.158E-04 2228.6917 + 622 -552.029958 0.105E-03 0.297665 0.748E-03 0.008658 0.158E-04 2230.0367 + 624 -552.029952 0.105E-03 0.297636 0.747E-03 0.008657 0.157E-04 2231.9232 + 625 -552.029948 0.105E-03 0.297610 0.746E-03 0.008656 0.157E-04 2233.5670 + 627 -552.029937 0.105E-03 0.297537 0.746E-03 0.008654 0.157E-04 2235.3086 + 630 -552.029958 0.104E-03 0.297717 0.740E-03 0.008657 0.156E-04 2236.4961 + 632 -552.029950 0.104E-03 0.297658 0.739E-03 0.008655 0.155E-04 2238.3694 + 634 -552.029944 0.104E-03 0.297617 0.737E-03 0.008655 0.155E-04 2239.9610 + 637 -552.029940 0.103E-03 0.297596 0.735E-03 0.008654 0.154E-04 2241.4654 + 638 -552.029944 0.103E-03 0.297631 0.734E-03 0.008654 0.154E-04 2243.2970 + 640 -552.029948 0.103E-03 0.297651 0.734E-03 0.008655 0.154E-04 2245.5655 + 643 -552.029948 0.103E-03 0.297644 0.733E-03 0.008655 0.154E-04 2247.4607 + 645 -552.029950 0.103E-03 0.297669 0.731E-03 0.008655 0.154E-04 2248.9442 + 646 -552.029946 0.103E-03 0.297637 0.730E-03 0.008655 0.154E-04 2250.2369 + 650 -552.029930 0.102E-03 0.297531 0.728E-03 0.008652 0.153E-04 2251.3838 + 651 -552.029929 0.102E-03 0.297518 0.727E-03 0.008652 0.153E-04 2252.8439 + 656 -552.029937 0.102E-03 0.297570 0.724E-03 0.008653 0.152E-04 2254.9861 + 657 -552.029941 0.102E-03 0.297599 0.724E-03 0.008654 0.152E-04 2256.9034 + 661 -552.029939 0.101E-03 0.297572 0.720E-03 0.008654 0.151E-04 2259.3926 + 663 -552.029930 0.101E-03 0.297517 0.719E-03 0.008653 0.151E-04 2260.8673 + 664 -552.029927 0.101E-03 0.297495 0.718E-03 0.008652 0.151E-04 2262.6467 + 666 -552.029929 0.101E-03 0.297508 0.716E-03 0.008653 0.151E-04 2264.3795 + 669 -552.029926 0.101E-03 0.297477 0.715E-03 0.008652 0.150E-04 2266.1114 + 672 -552.029916 0.100E-03 0.297410 0.714E-03 0.008651 0.150E-04 2267.8683 + 674 -552.029917 0.100E-03 0.297422 0.712E-03 0.008651 0.150E-04 2269.1400 + 677 -552.029912 0.998E-04 0.297389 0.709E-03 0.008650 0.149E-04 2270.7367 + 679 -552.029910 0.996E-04 0.297381 0.707E-03 0.008650 0.149E-04 2272.4672 + 681 -552.029912 0.993E-04 0.297394 0.706E-03 0.008650 0.148E-04 2275.2243 + 684 -552.029899 0.992E-04 0.297321 0.704E-03 0.008648 0.148E-04 2276.7823 + 685 -552.029899 0.990E-04 0.297319 0.703E-03 0.008648 0.148E-04 2277.8513 + 687 -552.029895 0.988E-04 0.297286 0.702E-03 0.008647 0.148E-04 2279.2644 + 690 -552.029892 0.984E-04 0.297280 0.699E-03 0.008646 0.147E-04 2280.6042 + 691 -552.029900 0.986E-04 0.297332 0.699E-03 0.008648 0.147E-04 2282.6669 + 694 -552.029894 0.982E-04 0.297289 0.697E-03 0.008647 0.147E-04 2283.7279 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.646231281317028E-003 + ------- + +.. >>>>> [ RES MEM : 4.241619 GB ] [ VIRT MEM : 14.287746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8634.486919 s ] [ CPU TIME: 487975.907391 s ] <<<<< .. + +* Number of generators 1310719 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.222126 GB ] [ VIRT MEM : 14.268700 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8634.522382 s ] [ CPU TIME: 487975.942732 s ] <<<<< .. + +* Number of selectors 1310719 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9308858709026699 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.98050219 +# PT2 -0.04938828 0.00009799 +# rPT2 -0.04896492 0.00009715 +# +# E+PT2 -552.02989047 0.00009799 +# E+rPT2 -552.02946710 0.00009715 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.015054251631149E-003 + E = -551.980502186589 + Variance = 0.297264860005976 +/- 6.953269291898068E-004 + PT norm = 9.298511322419857E-002 +/- 7.879829278572699E-005 + PT2 = -4.938827983571069E-002 +/- 9.799292699261328E-005 + rPT2 = -4.896491783146913E-002 +/- 9.715292037340941E-005 + E+PT2 = -552.029890466424 +/- 9.799292699261328E-005 + E+rPT2 = -552.029467104420 +/- 9.715292037340941E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.68874109664 + Vee = 404.008497566329 + Vecp = 0.000000000000000E+000 + T = 551.999090694641 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0569 -552.04549791 + -0.0654 -552.04601413 + -0.0746 -552.04717345 + -0.0857 -552.04722790 + -0.0992 -552.04677455 + -0.1153 -552.04674777 + -0.1364 -552.04618541 + =========== =================== + +* Number of unique alpha determinants 196752 +* Number of unique beta determinants 196819 + +.. >>>>> [ RES MEM : 4.303589 GB ] [ VIRT MEM : 14.356800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9461.128402 s ] [ CPU TIME: 489184.090885 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) 4.705108508467674 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9805021866 0.004015 0.183E-02 + 1 -551.9899589263 0.003604 0.166E-03 + 2 -551.9901445260 0.003620 0.113E-04 + 3 -551.9901709772 0.003644 0.196E-05 + 4 -551.9901762876 0.003653 0.339E-06 + 5 -551.9901773073 0.003651 0.566E-07 + 6 -551.9901774808 0.003651 0.106E-07 + 7 -551.9901775136 0.003651 0.196E-08 + 8 -551.9901775199 0.003652 0.367E-09 + 9 -551.9901775210 0.003652 0.628E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.296314 GB ] [ VIRT MEM : 17.920609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17791.218705 s ] [ CPU TIME: 499678.312825 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.757317 GB ] [ VIRT MEM : 14.794132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17791.454906 s ] [ CPU TIME: 499697.427348 s ] <<<<< .. + +* Energy of state 1 -551.9901775210240 +* S^2 of state 1 0.3651701456561624E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.744373 GB ] [ VIRT MEM : 14.794132 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17808.481995 s ] [ CPU TIME: 499886.192690 s ] <<<<< .. + +* Number of generators 2621435 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.244877 GB ] [ VIRT MEM : 14.285572 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17810.141160 s ] [ CPU TIME: 500000.375501 s ] <<<<< .. + +* Number of selectors 2621435 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -551.9901775210240 + +.. >>>>> [ RES MEM : 4.635757 GB ] [ VIRT MEM : 14.677185 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17811.161524 s ] [ CPU TIME: 500097.671320 s ] <<<<< .. + +* Number of generators 2621435 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.635757 GB ] [ VIRT MEM : 14.677185 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17811.196638 s ] [ CPU TIME: 500097.706306 s ] <<<<< .. + +* Number of selectors 2621435 +* pt2_n_tasks_max 263 +* Number of tasks 2817149 +* Number of fragmented tasks 7416 +* Number of threads for PT2 128 +* Memory (Gb) 48.16815619338304 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.032169 0.114E-02 0.260849 0.857E-02 0.007117 0.175E-03 2010.6181 + 4 -552.032496 0.847E-03 0.262568 0.602E-02 0.007174 0.137E-03 2345.2904 + 5 -552.032228 0.697E-03 0.261820 0.453E-02 0.007107 0.127E-03 2612.9403 + 6 -552.032910 0.915E-03 0.266266 0.601E-02 0.007218 0.154E-03 2916.4394 + 7 -552.033151 0.808E-03 0.269296 0.596E-02 0.007228 0.130E-03 3076.3233 + 8 -552.033618 0.848E-03 0.272564 0.615E-02 0.007298 0.134E-03 3343.9242 + 9 -552.033877 0.791E-03 0.273376 0.548E-02 0.007359 0.133E-03 3564.2710 + 10 -552.033359 0.897E-03 0.269603 0.632E-02 0.007287 0.142E-03 3602.5995 + 11 -552.033400 0.798E-03 0.269566 0.562E-02 0.007301 0.127E-03 3648.3662 + 12 -552.033919 0.904E-03 0.273292 0.640E-02 0.007375 0.139E-03 3732.1610 + 13 -552.033907 0.827E-03 0.273569 0.585E-02 0.007366 0.127E-03 3779.4093 + 14 -552.033695 0.797E-03 0.271763 0.573E-02 0.007341 0.121E-03 3930.8262 + 15 -552.033759 0.742E-03 0.272133 0.532E-02 0.007351 0.113E-03 4026.8848 + 16 -552.033760 0.689E-03 0.272057 0.495E-02 0.007354 0.105E-03 4041.0129 + 17 -552.033622 0.659E-03 0.270883 0.480E-02 0.007337 0.988E-04 4083.7229 + 18 -552.033523 0.629E-03 0.270406 0.455E-02 0.007318 0.952E-04 4139.6306 + 19 -552.033509 0.595E-03 0.270293 0.430E-02 0.007315 0.900E-04 4273.3436 + 20 -552.033395 0.576E-03 0.269342 0.419E-02 0.007303 0.865E-04 4387.8173 + 21 -552.033336 0.550E-03 0.268946 0.400E-02 0.007292 0.829E-04 4410.8694 + 22 -552.033256 0.535E-03 0.268055 0.394E-02 0.007287 0.801E-04 4462.7817 + 23 -552.033162 0.519E-03 0.267789 0.378E-02 0.007264 0.797E-04 4498.0263 + 24 -552.033124 0.502E-03 0.267934 0.364E-02 0.007252 0.777E-04 4546.2782 + 25 -552.033103 0.482E-03 0.267674 0.350E-02 0.007250 0.745E-04 4584.7596 + 26 -552.033232 0.481E-03 0.268759 0.354E-02 0.007265 0.732E-04 4616.0595 + 27 -552.033154 0.470E-03 0.268003 0.349E-02 0.007259 0.710E-04 4759.5132 + 28 -552.033051 0.466E-03 0.267075 0.351E-02 0.007248 0.693E-04 4859.7866 + 29 -552.033033 0.455E-03 0.266981 0.344E-02 0.007243 0.673E-04 4939.6006 + 30 -552.032990 0.445E-03 0.266480 0.336E-02 0.007242 0.658E-04 5036.5017 + 31 -552.033102 0.444E-03 0.267463 0.340E-02 0.007254 0.647E-04 5074.1597 + 32 -552.033105 0.430E-03 0.267443 0.326E-02 0.007254 0.631E-04 5131.9487 + 33 -552.033244 0.438E-03 0.268512 0.333E-02 0.007275 0.640E-04 5178.0462 + 34 -552.033190 0.429E-03 0.267995 0.327E-02 0.007270 0.623E-04 5238.5493 + 35 -552.033193 0.416E-03 0.267920 0.318E-02 0.007272 0.605E-04 5284.1992 + 36 -552.033190 0.405E-03 0.267782 0.308E-02 0.007275 0.591E-04 5316.8942 + 37 -552.033123 0.399E-03 0.267211 0.305E-02 0.007267 0.580E-04 5355.2724 + 38 -552.033140 0.389E-03 0.267310 0.297E-02 0.007271 0.566E-04 5382.4245 + 39 -552.033110 0.379E-03 0.267076 0.290E-02 0.007267 0.548E-04 5421.0467 + 40 -552.032948 0.404E-03 0.265814 0.310E-02 0.007246 0.574E-04 5449.7156 + 41 -552.033013 0.401E-03 0.266208 0.307E-02 0.007257 0.571E-04 5487.2657 + 42 -552.032958 0.396E-03 0.265830 0.302E-02 0.007248 0.564E-04 5530.3165 + 43 -552.032951 0.387E-03 0.265813 0.296E-02 0.007247 0.550E-04 5580.5942 + 44 -552.032931 0.378E-03 0.265606 0.290E-02 0.007245 0.537E-04 5587.3787 + 45 -552.032875 0.373E-03 0.265318 0.284E-02 0.007235 0.535E-04 5613.1759 + 46 -552.032972 0.377E-03 0.265923 0.284E-02 0.007250 0.546E-04 5623.6239 + 47 -552.033095 0.393E-03 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-552.032774 0.994E-04 0.263912 0.715E-03 0.007235 0.148E-04 11103.1993 + 701 -552.032772 0.993E-04 0.263899 0.714E-03 0.007235 0.148E-04 11106.7320 + 702 -552.032767 0.993E-04 0.263870 0.714E-03 0.007234 0.148E-04 11108.6991 + 704 -552.032769 0.992E-04 0.263893 0.714E-03 0.007234 0.148E-04 11116.1782 + 706 -552.032774 0.991E-04 0.263914 0.712E-03 0.007235 0.148E-04 11118.0050 + 707 -552.032776 0.989E-04 0.263923 0.711E-03 0.007236 0.148E-04 11122.8304 + 708 -552.032774 0.988E-04 0.263918 0.710E-03 0.007235 0.147E-04 11124.3771 + 709 -552.032779 0.988E-04 0.263951 0.710E-03 0.007236 0.147E-04 11131.3935 + 710 -552.032780 0.986E-04 0.263969 0.709E-03 0.007236 0.147E-04 11138.7251 + 711 -552.032776 0.985E-04 0.263943 0.709E-03 0.007235 0.147E-04 11140.4080 + 712 -552.032775 0.984E-04 0.263933 0.708E-03 0.007235 0.147E-04 11145.7789 + 713 -552.032775 0.983E-04 0.263935 0.707E-03 0.007235 0.146E-04 11149.7923 + 715 -552.032775 0.980E-04 0.263933 0.705E-03 0.007235 0.146E-04 11160.0749 + 718 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-552.032785 0.923E-04 0.264063 0.666E-03 0.007235 0.137E-04 11383.5769 + 793 -552.032788 0.923E-04 0.264089 0.667E-03 0.007236 0.137E-04 11391.2767 + 794 -552.032785 0.922E-04 0.264071 0.666E-03 0.007235 0.137E-04 11395.4184 + 796 -552.032786 0.920E-04 0.264072 0.664E-03 0.007236 0.137E-04 11398.7446 + 797 -552.032788 0.919E-04 0.264081 0.664E-03 0.007236 0.137E-04 11401.8417 + 798 -552.032788 0.918E-04 0.264084 0.663E-03 0.007236 0.136E-04 11403.7045 + 799 -552.032783 0.918E-04 0.264048 0.663E-03 0.007235 0.136E-04 11410.7034 + 800 -552.032783 0.917E-04 0.264053 0.662E-03 0.007235 0.136E-04 11414.3710 + 801 -552.032782 0.916E-04 0.264040 0.661E-03 0.007235 0.136E-04 11416.7926 + 802 -552.032787 0.916E-04 0.264078 0.662E-03 0.007236 0.136E-04 11418.9303 + 803 -552.032786 0.915E-04 0.264080 0.661E-03 0.007235 0.136E-04 11425.5088 + 805 -552.032781 0.914E-04 0.264040 0.660E-03 0.007235 0.136E-04 11429.1150 + 806 -552.032780 0.913E-04 0.264035 0.659E-03 0.007235 0.136E-04 11431.0927 + 807 -552.032779 0.912E-04 0.264023 0.659E-03 0.007234 0.135E-04 11438.7553 + 809 -552.032772 0.911E-04 0.263966 0.658E-03 0.007234 0.135E-04 11440.7946 + 810 -552.032776 0.911E-04 0.264001 0.658E-03 0.007234 0.135E-04 11443.2054 + 811 -552.032773 0.910E-04 0.263974 0.658E-03 0.007234 0.135E-04 11444.8195 + 812 -552.032774 0.909E-04 0.263980 0.657E-03 0.007234 0.135E-04 11446.5226 + 813 -552.032769 0.910E-04 0.263938 0.658E-03 0.007233 0.135E-04 11453.9332 + 817 -552.032777 0.908E-04 0.263995 0.656E-03 0.007235 0.135E-04 11459.9688 + 818 -552.032775 0.907E-04 0.263982 0.656E-03 0.007234 0.135E-04 11461.2844 + 819 -552.032776 0.906E-04 0.263984 0.655E-03 0.007234 0.134E-04 11467.3239 + 821 -552.032779 0.904E-04 0.264010 0.654E-03 0.007235 0.134E-04 11469.5281 + 822 -552.032784 0.904E-04 0.264043 0.654E-03 0.007236 0.134E-04 11471.6988 + 824 -552.032781 0.904E-04 0.264029 0.654E-03 0.007235 0.134E-04 11476.0446 + 825 -552.032780 0.903E-04 0.264019 0.653E-03 0.007235 0.134E-04 11482.4413 + 828 -552.032775 0.902E-04 0.264000 0.652E-03 0.007234 0.134E-04 11486.4322 + 829 -552.032779 0.902E-04 0.264031 0.652E-03 0.007235 0.134E-04 11487.6803 + 830 -552.032774 0.902E-04 0.263996 0.652E-03 0.007234 0.134E-04 11489.7937 + 831 -552.032772 0.901E-04 0.263988 0.652E-03 0.007233 0.134E-04 11499.4296 + 833 -552.032772 0.900E-04 0.263988 0.651E-03 0.007233 0.133E-04 11503.6249 + 835 -552.032769 0.898E-04 0.263980 0.649E-03 0.007233 0.133E-04 11513.9859 + 837 -552.032741 0.871E-04 0.263802 0.633E-03 0.007228 0.128E-04 11516.6455 + 838 -552.032737 0.870E-04 0.263772 0.633E-03 0.007227 0.128E-04 11517.9739 + 839 -552.032732 0.871E-04 0.263735 0.633E-03 0.007227 0.128E-04 11520.7252 + 840 -552.032737 0.871E-04 0.263777 0.634E-03 0.007227 0.128E-04 11529.4430 + 843 -552.032742 0.870E-04 0.263812 0.633E-03 0.007228 0.128E-04 11534.1262 + 845 -552.032736 0.869E-04 0.263770 0.632E-03 0.007227 0.128E-04 11536.6774 + 846 -552.032737 0.868E-04 0.263793 0.632E-03 0.007227 0.128E-04 11545.2002 + 849 -552.032739 0.865E-04 0.263807 0.630E-03 0.007227 0.128E-04 11546.5292 + 850 -552.032741 0.865E-04 0.263812 0.629E-03 0.007228 0.128E-04 11547.8964 + 851 -552.032739 0.864E-04 0.263796 0.629E-03 0.007228 0.127E-04 11554.1349 + 852 -552.032736 0.863E-04 0.263776 0.628E-03 0.007227 0.127E-04 11559.4929 + 855 -552.032739 0.860E-04 0.263790 0.626E-03 0.007227 0.127E-04 11560.9841 + 856 -552.032739 0.859E-04 0.263785 0.625E-03 0.007228 0.127E-04 11566.6430 + 857 -552.032735 0.859E-04 0.263757 0.625E-03 0.007227 0.127E-04 11575.5332 + 862 -552.032729 0.855E-04 0.263729 0.622E-03 0.007226 0.126E-04 11580.6287 + 863 -552.032729 0.854E-04 0.263728 0.621E-03 0.007226 0.126E-04 11581.6405 + 864 -552.032727 0.853E-04 0.263705 0.621E-03 0.007226 0.126E-04 11583.9895 + 865 -552.032725 0.853E-04 0.263688 0.621E-03 0.007226 0.126E-04 11589.9370 + 867 -552.032722 0.851E-04 0.263671 0.619E-03 0.007225 0.126E-04 11592.7959 + 868 -552.032719 0.850E-04 0.263651 0.619E-03 0.007225 0.125E-04 11597.4598 + 870 -552.032721 0.850E-04 0.263670 0.619E-03 0.007225 0.125E-04 11600.6268 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.224385539044725E-003 + ------- + +.. >>>>> [ RES MEM : 5.707928 GB ] [ VIRT MEM : 15.844269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29424.018448 s ] [ CPU TIME: 1981515.650949 s ] <<<<< .. + +* Number of generators 2621435 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.746971 GB ] [ VIRT MEM : 15.884315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29424.079805 s ] [ CPU TIME: 1981515.711543 s ] <<<<< .. + +* Number of selectors 2621435 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9406310859449956 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.99017752 +# PT2 -0.04254081 0.00008491 +# rPT2 -0.04223568 0.00008430 +# +# E+PT2 -552.03271833 0.00008491 +# E+rPT2 -552.03241321 0.00008430 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.651701456561624E-003 + E = -551.990177521024 + Variance = 0.263653393054738 +/- 6.186452507967788E-004 + PT norm = 8.499638544693960E-002 +/- 7.363424627570361E-005 + PT2 = -4.254081106092188E-002 +/- 8.490570903152024E-005 + rPT2 = -4.223568419479335E-002 +/- 8.429671704789050E-005 + E+PT2 = -552.032718332085 +/- 8.490570903152024E-005 + E+rPT2 = -552.032413205219 +/- 8.429671704789050E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.68758266251 + Vee = 403.983085313773 + Vecp = 0.000000000000000E+000 + T = 552.013669178632 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0490 -552.05090425 + -0.0569 -552.04817649 + -0.0654 -552.04745807 + -0.0746 -552.04777000 + -0.0857 -552.04764349 + -0.0992 -552.04720167 + -0.1153 -552.04708198 + =========== =================== + +* Number of unique alpha determinants 331399 +* Number of unique beta determinants 331518 + +.. >>>>> [ RES MEM : 6.791447 GB ] [ VIRT MEM : 16.958408 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32012.782360 s ] [ CPU TIME: 1984788.113540 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) 9.084009673446417 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9901775210 0.003652 0.161E-02 + 1 -551.9987693433 0.003193 0.153E-03 + 2 -551.9989420313 0.003209 0.121E-04 + 3 -551.9989681745 0.003222 0.193E-05 + 4 -551.9989739692 0.003227 0.372E-06 + 5 -551.9989752343 0.003223 0.656E-07 + 6 -551.9989754599 0.003221 0.135E-07 + 7 -551.9989755057 0.003221 0.281E-08 + 8 -551.9989755152 0.003221 0.593E-09 + 9 -551.9989755172 0.003222 0.123E-09 + 10 -551.9989755176 0.003222 0.245E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.741680 GB ] [ VIRT MEM : 22.797691 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60738.458597 s ] [ CPU TIME: 2018287.146397 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.273010 GB ] [ VIRT MEM : 16.389473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60739.050539 s ] [ CPU TIME: 2018303.469195 s ] <<<<< .. + +* Energy of state 1 -551.9989755175827 +* S^2 of state 1 0.3221539745734679E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 6.257717 GB ] [ VIRT MEM : 16.389473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60773.414659 s ] [ CPU TIME: 2018577.183959 s ] <<<<< .. + +* Number of generators 5242872 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 6.341419 GB ] [ VIRT MEM : 16.464695 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60776.040786 s ] [ CPU TIME: 2018701.972362 s ] <<<<< .. + +* Number of selectors 5242872 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -551.9989755175827 + +.. >>>>> [ RES MEM : 7.044819 GB ] [ VIRT MEM : 17.169296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60778.494825 s ] [ CPU TIME: 2018915.183087 s ] <<<<< .. + +* Number of generators 5242872 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.044842 GB ] [ VIRT MEM : 17.169296 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60778.565475 s ] [ CPU TIME: 2018915.253620 s ] <<<<< .. + +* Number of selectors 5242872 +* pt2_n_tasks_max 525 +* Number of tasks 5584070 +* Number of fragmented tasks 7960 +* Number of threads for PT2 128 +* Memory (Gb) 48.47137114942074 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.035204 0.274E-02 0.230999 0.204E-01 0.005991 0.387E-03 4443.0396 + 4 -552.034587 0.197E-02 0.226111 0.148E-01 0.005905 0.277E-03 5228.4353 + 5 -552.034015 0.160E-02 0.222559 0.118E-01 0.005806 0.233E-03 5884.8571 + 6 -552.034763 0.151E-02 0.227040 0.106E-01 0.005932 0.230E-03 6575.0691 + 7 -552.035016 0.130E-02 0.229046 0.913E-02 0.005966 0.196E-03 6968.4175 + 8 -552.035221 0.113E-02 0.230609 0.801E-02 0.005989 0.170E-03 7618.3157 + 9 -552.035047 0.101E-02 0.229244 0.717E-02 0.005966 0.151E-03 8181.0312 + 10 -552.035423 0.974E-03 0.230942 0.658E-02 0.006042 0.154E-03 8254.2474 + 11 -552.035233 0.897E-03 0.229274 0.616E-02 0.006022 0.140E-03 8356.1040 + 12 -552.035387 0.837E-03 0.230753 0.583E-02 0.006035 0.129E-03 8594.9576 + 13 -552.035020 0.855E-03 0.227958 0.607E-02 0.005984 0.129E-03 8713.8528 + 14 -552.035132 0.798E-03 0.229088 0.571E-02 0.005993 0.120E-03 9070.1108 + 15 -552.035301 0.764E-03 0.230245 0.545E-02 0.006018 0.115E-03 9279.7119 + 16 -552.034963 0.800E-03 0.227701 0.578E-02 0.005972 0.118E-03 9318.2081 + 17 -552.034887 0.756E-03 0.226728 0.552E-02 0.005971 0.111E-03 9405.0833 + 18 -552.034953 0.713E-03 0.226972 0.520E-02 0.005986 0.105E-03 9557.3181 + 19 -552.035069 0.684E-03 0.227870 0.499E-02 0.006002 0.101E-03 9855.7334 + 20 -552.035261 0.677E-03 0.229259 0.494E-02 0.006030 0.995E-04 10138.5053 + 21 -552.035344 0.646E-03 0.229740 0.468E-02 0.006045 0.956E-04 10200.3704 + 22 -552.035256 0.622E-03 0.229340 0.448E-02 0.006026 0.930E-04 10297.1548 + 23 -552.035378 0.610E-03 0.230427 0.445E-02 0.006039 0.899E-04 10377.9707 + 24 -552.035552 0.610E-03 0.231500 0.439E-02 0.006068 0.911E-04 10520.6855 + 25 -552.035543 0.585E-03 0.231818 0.422E-02 0.006060 0.878E-04 10616.1567 + 26 -552.035422 0.577E-03 0.230922 0.418E-02 0.006042 0.863E-04 10682.9401 + 27 -552.035369 0.557E-03 0.230540 0.404E-02 0.006034 0.834E-04 10993.4875 + 28 -552.035293 0.542E-03 0.230043 0.392E-02 0.006021 0.813E-04 11179.3149 + 29 -552.035265 0.522E-03 0.230105 0.376E-02 0.006012 0.791E-04 11344.6683 + 30 -552.035344 0.511E-03 0.230813 0.371E-02 0.006020 0.768E-04 11589.8966 + 31 -552.035287 0.498E-03 0.230404 0.362E-02 0.006012 0.749E-04 11677.3092 + 32 -552.035319 0.485E-03 0.230486 0.351E-02 0.006019 0.730E-04 11839.4951 + 33 -552.035353 0.470E-03 0.230798 0.339E-02 0.006022 0.713E-04 11929.1934 + 34 -552.035341 0.456E-03 0.230719 0.329E-02 0.006021 0.691E-04 12069.1636 + 35 -552.035328 0.443E-03 0.230500 0.320E-02 0.006021 0.671E-04 12170.4684 + 36 -552.035260 0.436E-03 0.230165 0.313E-02 0.006009 0.665E-04 12255.3830 + 37 -552.035293 0.426E-03 0.230445 0.305E-02 0.006012 0.647E-04 12329.4202 + 38 -552.035258 0.414E-03 0.230018 0.297E-02 0.006011 0.630E-04 12406.7076 + 39 -552.035408 0.431E-03 0.230998 0.306E-02 0.006034 0.655E-04 12456.0336 + 40 -552.035267 0.443E-03 0.230011 0.313E-02 0.006013 0.672E-04 12531.5148 + 41 -552.035379 0.451E-03 0.231063 0.325E-02 0.006023 0.673E-04 12632.9814 + 42 -552.035355 0.440E-03 0.230765 0.319E-02 0.006023 0.657E-04 12734.3884 + 43 -552.035447 0.440E-03 0.231482 0.319E-02 0.006035 0.652E-04 12837.8995 + 44 -552.035499 0.432E-03 0.231933 0.315E-02 0.006040 0.637E-04 12864.6368 + 45 -552.035601 0.434E-03 0.232578 0.315E-02 0.006056 0.643E-04 12935.6800 + 46 -552.035541 0.428E-03 0.232268 0.309E-02 0.006045 0.638E-04 12959.7979 + 47 -552.035479 0.424E-03 0.231847 0.306E-02 0.006035 0.632E-04 13059.6662 + 48 -552.035391 0.423E-03 0.231206 0.306E-02 0.006023 0.629E-04 13109.5984 + 49 -552.035399 0.414E-03 0.231281 0.300E-02 0.006023 0.616E-04 13159.0539 + 50 -552.035411 0.406E-03 0.231303 0.294E-02 0.006026 0.604E-04 13235.9148 + 51 -552.035411 0.398E-03 0.231306 0.288E-02 0.006026 0.592E-04 13285.8953 + 52 -552.035368 0.393E-03 0.231032 0.284E-02 0.006019 0.585E-04 13344.0331 + 53 -552.035297 0.392E-03 0.230626 0.282E-02 0.006006 0.587E-04 13373.6677 + 54 -552.035402 0.399E-03 0.231426 0.288E-02 0.006020 0.593E-04 13442.3591 + 55 -552.035428 0.389E-03 0.231550 0.280E-02 0.006025 0.581E-04 13506.0007 + 56 -552.035450 0.382E-03 0.231589 0.275E-02 0.006030 0.573E-04 13529.9343 + 57 -552.035498 0.379E-03 0.231832 0.271E-02 0.006039 0.570E-04 13534.5820 + 58 -552.035519 0.373E-03 0.232100 0.267E-02 0.006040 0.561E-04 13604.9051 + 59 -552.035530 0.366E-03 0.232299 0.263E-02 0.006039 0.552E-04 13610.7409 + 60 -552.035647 0.379E-03 0.233073 0.270E-02 0.006058 0.573E-04 13654.3137 + 61 -552.035685 0.375E-03 0.233440 0.268E-02 0.006061 0.564E-04 13703.3704 + 62 -552.035719 0.370E-03 0.233754 0.265E-02 0.006065 0.556E-04 13752.5702 + 63 -552.035717 0.364E-03 0.233835 0.262E-02 0.006062 0.547E-04 13830.3842 + 64 -552.035714 0.358E-03 0.233743 0.258E-02 0.006063 0.538E-04 13843.6197 + 65 -552.035650 0.358E-03 0.233392 0.256E-02 0.006052 0.541E-04 13865.0811 + 66 -552.035529 0.373E-03 0.232477 0.268E-02 0.006036 0.557E-04 13876.1063 + 67 -552.035544 0.368E-03 0.232571 0.265E-02 0.006038 0.549E-04 13921.9577 + 68 -552.035509 0.364E-03 0.232339 0.262E-02 0.006032 0.544E-04 13970.8830 + 69 -552.035568 0.363E-03 0.232863 0.263E-02 0.006039 0.540E-04 14034.3451 + 70 -552.035604 0.357E-03 0.233110 0.258E-02 0.006044 0.531E-04 14042.6374 + 71 -552.035576 0.353E-03 0.232982 0.255E-02 0.006038 0.526E-04 14122.9044 + 72 -552.035576 0.348E-03 0.232926 0.251E-02 0.006039 0.519E-04 14127.0389 + 73 -552.035571 0.343E-03 0.232894 0.248E-02 0.006038 0.512E-04 14165.4850 + 74 -552.035566 0.339E-03 0.232787 0.245E-02 0.006038 0.505E-04 14246.4966 + 75 -552.035580 0.334E-03 0.232912 0.242E-02 0.006040 0.498E-04 14274.1512 + 76 -552.035635 0.332E-03 0.233325 0.240E-02 0.006047 0.495E-04 14319.7650 + 77 -552.035592 0.331E-03 0.233016 0.239E-02 0.006041 0.493E-04 14394.0188 + 78 -552.035588 0.326E-03 0.232949 0.236E-02 0.006042 0.486E-04 14461.9108 + 79 -552.035566 0.322E-03 0.232792 0.233E-02 0.006039 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0.005978 0.105E-04 29405.9463 + 1534 -552.035268 0.726E-04 0.231619 0.532E-03 0.005978 0.105E-04 29407.7361 + 1535 -552.035266 0.726E-04 0.231604 0.532E-03 0.005978 0.105E-04 29417.5103 + 1539 -552.035261 0.725E-04 0.231568 0.531E-03 0.005977 0.105E-04 29419.4187 + 1540 -552.035263 0.725E-04 0.231584 0.531E-03 0.005977 0.105E-04 29428.6696 + 1546 -552.035270 0.723E-04 0.231624 0.529E-03 0.005978 0.105E-04 29432.2016 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.978130199500465E-003 + ------- + +.. >>>>> [ RES MEM : 7.039303 GB ] [ VIRT MEM : 17.409466 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90233.088644 s ] [ CPU TIME: 5773515.213479 s ] <<<<< .. + +* Number of generators 5242872 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 7.041042 GB ] [ VIRT MEM : 17.411419 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 90233.207898 s ] [ CPU TIME: 5773515.331888 s ] <<<<< .. + +* Number of selectors 5242872 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9494735827011335 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -551.99897552 +# PT2 -0.03629415 0.00007226 +# rPT2 -0.03607847 0.00007183 +# +# E+PT2 -552.03526967 0.00007226 +# E+rPT2 -552.03505398 0.00007183 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.221539745734679E-003 + E = -551.998975517583 + Variance = 0.231624277192994 +/- 5.289462227901533E-004 + PT norm = 7.731836909493413E-002 +/- 6.785663629770145E-005 + PT2 = -3.629414770120738E-002 +/- 7.225858003706757E-005 + rPT2 = -3.607846593445297E-002 +/- 7.182917587158442E-005 + E+PT2 = -552.035269665284 +/- 7.225858003706757E-005 + E+rPT2 = -552.035053983517 +/- 7.182917587158442E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.68719815738 + Vee = 403.960303384409 + Vecp = 0.000000000000000E+000 + T = 552.027268606316 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0422 -552.05052773 + -0.0490 -552.05070803 + -0.0569 -552.04918451 + -0.0654 -552.04839625 + -0.0746 -552.04836861 + -0.0857 -552.04813348 + -0.0992 -552.04768600 + =========== =================== + +* Number of unique alpha determinants 562267 +* Number of unique beta determinants 562237 + +.. >>>>> [ RES MEM : 9.401447 GB ] [ VIRT MEM : 19.832932 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 99651.159762 s ] [ CPU TIME: 5784402.307043 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) 17.63894595205784 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -551.9989755176 0.003222 0.139E-02 + 1 -552.0066816461 0.002740 0.130E-03 + 2 -552.0068414138 0.002758 0.113E-04 + 3 -552.0068659490 0.002770 0.191E-05 + 4 -552.0068718537 0.002772 0.444E-06 + 5 -552.0068733709 0.002768 0.840E-07 + 6 -552.0068736584 0.002767 0.180E-07 + 7 -552.0068737205 0.002767 0.405E-08 + 8 -552.0068737341 0.002767 0.868E-09 + 9 -552.0068737371 0.002767 0.195E-09 + 10 -552.0068737377 0.002767 0.413E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.260063 GB ] [ VIRT MEM : 31.310242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202882.585653 s ] [ CPU TIME: 5894747.607855 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.322674 GB ] [ VIRT MEM : 18.495773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202883.695701 s ] [ CPU TIME: 5894756.257365 s ] <<<<< .. + +* Energy of state 1 -552.0068737377305 +* S^2 of state 1 0.2767467092335997E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 8.308552 GB ] [ VIRT MEM : 18.495773 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202941.970432 s ] [ CPU TIME: 5895244.678923 s ] <<<<< .. + +* Number of generators 10485742 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.694744 GB ] [ VIRT MEM : 19.288486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202947.556849 s ] [ CPU TIME: 5895413.145828 s ] <<<<< .. + +* Number of selectors 10485742 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -552.0068737377305 + +.. >>>>> [ RES MEM : 10.101521 GB ] [ VIRT MEM : 20.699459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202953.281210 s ] [ CPU TIME: 5895884.432775 s ] <<<<< .. + +* Number of generators 10485742 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 10.101521 GB ] [ VIRT MEM : 20.699459 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 202953.417497 s ] [ CPU TIME: 5895884.568936 s ] <<<<< .. + +* Number of selectors 10485742 +* pt2_n_tasks_max 950 +* Number of tasks 11050504 +* Number of fragmented tasks 8498 +* Number of threads for PT2 128 +* Memory (Gb) 49.07123547919095 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.039564 0.977E-03 0.218529 0.648E-02 0.005138 0.134E-03 10159.0623 + 4 -552.038574 0.126E-02 0.210206 0.100E-01 0.005020 0.159E-03 11919.0764 + 5 -552.038053 0.111E-02 0.206458 0.860E-02 0.004948 0.142E-03 13403.2411 + 6 -552.037275 0.121E-02 0.200483 0.936E-02 0.004843 0.159E-03 14996.8336 + 7 -552.037062 0.104E-02 0.198940 0.798E-02 0.004811 0.137E-03 15933.3788 + 8 -552.037320 0.931E-03 0.201383 0.732E-02 0.004838 0.121E-03 17405.5735 + 9 -552.037022 0.873E-03 0.198814 0.695E-02 0.004804 0.112E-03 18656.0501 + 10 -552.036918 0.782E-03 0.197829 0.626E-02 0.004792 0.100E-03 18845.6052 + 11 -552.037399 0.863E-03 0.200659 0.636E-02 0.004874 0.124E-03 19081.3008 + 12 -552.037196 0.814E-03 0.199257 0.597E-02 0.004843 0.118E-03 19711.2864 + 13 -552.037018 0.768E-03 0.197759 0.569E-02 0.004822 0.110E-03 19990.9629 + 14 -552.037093 0.713E-03 0.197842 0.525E-02 0.004842 0.103E-03 20816.0599 + 15 -552.037022 0.666E-03 0.197954 0.486E-02 0.004824 0.977E-04 21290.5732 + 16 -552.036967 0.625E-03 0.197760 0.455E-02 0.004814 0.922E-04 21400.4591 + 17 -552.037001 0.588E-03 0.197870 0.427E-02 0.004821 0.868E-04 21613.9101 + 18 -552.037082 0.561E-03 0.198395 0.406E-02 0.004833 0.829E-04 22054.3543 + 19 -552.037152 0.534E-03 0.199316 0.394E-02 0.004836 0.784E-04 22752.9981 + 20 -552.037049 0.517E-03 0.198578 0.381E-02 0.004822 0.757E-04 23578.8664 + 21 -552.036984 0.496E-03 0.197946 0.368E-02 0.004816 0.723E-04 23703.6598 + 22 -552.037182 0.513E-03 0.199227 0.374E-02 0.004847 0.757E-04 23975.1016 + 23 -552.037129 0.493E-03 0.198688 0.361E-02 0.004843 0.725E-04 24182.8437 + 24 -552.037212 0.480E-03 0.199390 0.353E-02 0.004851 0.701E-04 24598.4002 + 25 -552.037157 0.463E-03 0.198946 0.341E-02 0.004845 0.675E-04 24840.4275 + 26 -552.037256 0.456E-03 0.199939 0.342E-02 0.004856 0.656E-04 25008.2463 + 27 -552.037191 0.444E-03 0.199430 0.333E-02 0.004847 0.638E-04 25742.5121 + 28 -552.037181 0.427E-03 0.199304 0.321E-02 0.004847 0.614E-04 26255.5554 + 29 -552.037205 0.412E-03 0.199348 0.309E-02 0.004853 0.593E-04 26614.5525 + 30 -552.037137 0.404E-03 0.198874 0.303E-02 0.004842 0.580E-04 27166.5025 + 31 -552.037129 0.392E-03 0.198703 0.294E-02 0.004843 0.562E-04 27371.9402 + 32 -552.037131 0.379E-03 0.198594 0.284E-02 0.004846 0.547E-04 27831.9839 + 33 -552.037247 0.386E-03 0.199471 0.289E-02 0.004863 0.559E-04 28074.4979 + 34 -552.037266 0.374E-03 0.199597 0.280E-02 0.004865 0.543E-04 28425.5033 + 35 -552.037391 0.384E-03 0.200503 0.287E-02 0.004883 0.557E-04 28641.3681 + 36 -552.037344 0.377E-03 0.200129 0.282E-02 0.004877 0.544E-04 28838.9340 + 37 -552.037308 0.369E-03 0.199922 0.275E-02 0.004870 0.533E-04 28961.2950 + 38 -552.037237 0.363E-03 0.199201 0.274E-02 0.004865 0.523E-04 29061.8264 + 39 -552.037196 0.356E-03 0.198982 0.268E-02 0.004857 0.515E-04 29207.0924 + 40 -552.037164 0.349E-03 0.198754 0.262E-02 0.004852 0.504E-04 29358.0483 + 41 -552.037255 0.353E-03 0.199615 0.270E-02 0.004861 0.502E-04 29637.6969 + 42 -552.037215 0.347E-03 0.199262 0.266E-02 0.004856 0.492E-04 29875.3460 + 43 -552.037232 0.339E-03 0.199425 0.260E-02 0.004857 0.480E-04 30131.5921 + 44 -552.037151 0.340E-03 0.198758 0.262E-02 0.004848 0.479E-04 30205.7573 + 45 -552.037263 0.351E-03 0.199795 0.277E-02 0.004859 0.482E-04 30371.3620 + 46 -552.037408 0.373E-03 0.200693 0.285E-02 0.004883 0.528E-04 30416.3246 + 47 -552.037379 0.365E-03 0.200461 0.279E-02 0.004879 0.517E-04 30683.1140 + 48 -552.037422 0.360E-03 0.200683 0.274E-02 0.004887 0.512E-04 30822.5294 + 49 -552.037459 0.354E-03 0.201011 0.271E-02 0.004891 0.503E-04 30966.1127 + 50 -552.037439 0.347E-03 0.200804 0.266E-02 0.004888 0.493E-04 31204.0881 + 51 -552.037376 0.346E-03 0.200339 0.265E-02 0.004879 0.492E-04 31350.6934 + 52 -552.037296 0.350E-03 0.199724 0.268E-02 0.004868 0.496E-04 31499.8784 + 53 -552.037270 0.344E-03 0.199564 0.263E-02 0.004863 0.488E-04 31584.4931 + 54 -552.037300 0.339E-03 0.199728 0.258E-02 0.004869 0.482E-04 31773.9895 + 55 -552.037232 0.339E-03 0.199159 0.260E-02 0.004861 0.480E-04 31917.3068 + 56 -552.037316 0.344E-03 0.199863 0.265E-02 0.004871 0.481E-04 31983.4211 + 57 -552.037355 0.340E-03 0.200243 0.262E-02 0.004874 0.475E-04 32007.3183 + 58 -552.037414 0.339E-03 0.200601 0.260E-02 0.004884 0.478E-04 32200.1189 + 59 -552.037429 0.334E-03 0.200685 0.256E-02 0.004887 0.470E-04 32208.9120 + 60 -552.037403 0.329E-03 0.200505 0.252E-02 0.004883 0.464E-04 32341.7757 + 61 -552.037393 0.324E-03 0.200343 0.249E-02 0.004884 0.456E-04 32485.7255 + 62 -552.037397 0.318E-03 0.200363 0.244E-02 0.004884 0.448E-04 32597.0683 + 63 -552.037454 0.318E-03 0.200730 0.243E-02 0.004894 0.451E-04 32822.9666 + 64 -552.037500 0.317E-03 0.201104 0.242E-02 0.004899 0.447E-04 32827.1035 + 65 -552.037438 0.318E-03 0.200719 0.242E-02 0.004889 0.452E-04 32899.1128 + 66 -552.037437 0.313E-03 0.200743 0.238E-02 0.004888 0.445E-04 32918.9470 + 67 -552.037429 0.308E-03 0.200620 0.235E-02 0.004888 0.438E-04 33013.6003 + 68 -552.037385 0.307E-03 0.200295 0.234E-02 0.004881 0.436E-04 33157.5229 + 69 -552.037347 0.305E-03 0.200079 0.231E-02 0.004875 0.435E-04 33345.1960 + 70 -552.037290 0.306E-03 0.199602 0.233E-02 0.004869 0.433E-04 33355.7709 + 71 -552.037257 0.303E-03 0.199363 0.231E-02 0.004864 0.430E-04 33583.2669 + 72 -552.037277 0.300E-03 0.199634 0.229E-02 0.004865 0.424E-04 33627.7781 + 73 -552.037282 0.296E-03 0.199761 0.226E-02 0.004864 0.419E-04 33695.7265 + 74 -552.037415 0.321E-03 0.200894 0.251E-02 0.004880 0.443E-04 33927.8300 + 75 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0.303E-03 0.200410 0.234E-02 0.004870 0.419E-04 35575.8042 + 89 -552.037356 0.299E-03 0.200408 0.232E-02 0.004871 0.414E-04 35698.8673 + 90 -552.037343 0.296E-03 0.200314 0.229E-02 0.004869 0.409E-04 35740.0433 + 91 -552.037348 0.292E-03 0.200321 0.226E-02 0.004870 0.405E-04 35941.8929 + 92 -552.037392 0.292E-03 0.200636 0.226E-02 0.004876 0.406E-04 36048.8410 + 93 -552.037367 0.290E-03 0.200400 0.225E-02 0.004874 0.402E-04 36190.4050 + 94 -552.037326 0.290E-03 0.200113 0.224E-02 0.004868 0.402E-04 36223.7473 + 95 -552.037309 0.288E-03 0.200014 0.222E-02 0.004865 0.399E-04 36271.2439 + 96 -552.037309 0.285E-03 0.199963 0.220E-02 0.004866 0.395E-04 36406.8145 + 97 -552.037326 0.282E-03 0.200076 0.218E-02 0.004868 0.392E-04 36571.4271 + 98 -552.037270 0.284E-03 0.199696 0.219E-02 0.004860 0.396E-04 36618.2917 + 99 -552.037219 0.286E-03 0.199344 0.219E-02 0.004852 0.399E-04 36638.8037 + 100 -552.037211 0.283E-03 0.199274 0.217E-02 0.004852 0.395E-04 36734.5984 + 101 -552.037221 0.281E-03 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0.199798 0.117E-02 0.004870 0.223E-04 53915.0743 + 344 -552.037317 0.157E-03 0.199836 0.117E-02 0.004871 0.223E-04 53951.3487 + 345 -552.037317 0.156E-03 0.199827 0.117E-02 0.004871 0.222E-04 53969.1970 + 346 -552.037315 0.156E-03 0.199803 0.116E-02 0.004871 0.222E-04 54070.7513 + 347 -552.037316 0.155E-03 0.199798 0.116E-02 0.004872 0.221E-04 54116.2970 + 348 -552.037313 0.155E-03 0.199788 0.116E-02 0.004871 0.221E-04 54138.3605 + 349 -552.037311 0.155E-03 0.199764 0.115E-02 0.004871 0.220E-04 54147.8598 + 350 -552.037326 0.155E-03 0.199856 0.116E-02 0.004873 0.221E-04 54237.8438 + 351 -552.037340 0.155E-03 0.199945 0.116E-02 0.004875 0.221E-04 54284.7451 + 352 -552.037353 0.155E-03 0.200041 0.116E-02 0.004877 0.221E-04 54351.7943 + 353 -552.037362 0.155E-03 0.200100 0.115E-02 0.004879 0.221E-04 54382.6040 + 355 -552.037367 0.154E-03 0.200133 0.115E-02 0.004879 0.220E-04 54389.7069 + 356 -552.037358 0.154E-03 0.200058 0.115E-02 0.004878 0.220E-04 54431.9877 + 357 -552.037350 0.154E-03 0.199991 0.115E-02 0.004877 0.219E-04 54497.7006 + 358 -552.037349 0.153E-03 0.199984 0.114E-02 0.004877 0.219E-04 54528.4434 + 359 -552.037358 0.153E-03 0.200054 0.114E-02 0.004878 0.218E-04 54599.8392 + 360 -552.037365 0.153E-03 0.200119 0.114E-02 0.004879 0.218E-04 54672.3943 + 361 -552.037362 0.152E-03 0.200088 0.114E-02 0.004879 0.217E-04 54749.9335 + 362 -552.037343 0.153E-03 0.199951 0.114E-02 0.004876 0.219E-04 54771.0593 + 363 -552.037343 0.153E-03 0.199952 0.114E-02 0.004876 0.218E-04 54816.8491 + 364 -552.037344 0.152E-03 0.199971 0.114E-02 0.004876 0.217E-04 54888.4978 + 365 -552.037338 0.151E-03 0.199903 0.113E-02 0.004876 0.216E-04 54915.4508 + 367 -552.037339 0.151E-03 0.199928 0.112E-02 0.004876 0.215E-04 54940.7645 + 368 -552.037323 0.151E-03 0.199808 0.113E-02 0.004873 0.216E-04 54965.3469 + 369 -552.037321 0.151E-03 0.199788 0.112E-02 0.004873 0.215E-04 55020.6794 + 370 -552.037320 0.150E-03 0.199824 0.112E-02 0.004872 0.215E-04 55059.7986 + 371 -552.037319 0.150E-03 0.199813 0.112E-02 0.004872 0.214E-04 55136.1075 + 372 -552.037311 0.150E-03 0.199761 0.112E-02 0.004871 0.214E-04 55211.7300 + 373 -552.037318 0.150E-03 0.199806 0.112E-02 0.004872 0.214E-04 55256.0031 + 374 -552.037311 0.149E-03 0.199784 0.111E-02 0.004871 0.214E-04 55304.7645 + 375 -552.037315 0.149E-03 0.199828 0.111E-02 0.004871 0.213E-04 55331.1521 + 376 -552.037323 0.149E-03 0.199879 0.111E-02 0.004872 0.213E-04 55351.1653 + 377 -552.037325 0.148E-03 0.199892 0.111E-02 0.004872 0.212E-04 55356.9528 + 378 -552.037318 0.148E-03 0.199837 0.110E-02 0.004872 0.212E-04 55447.0121 + 379 -552.037316 0.148E-03 0.199811 0.110E-02 0.004872 0.211E-04 55503.2720 + 380 -552.037314 0.147E-03 0.199807 0.110E-02 0.004871 0.211E-04 55589.2850 diff --git a/output/thiophene_opt.fci2.out b/output/thiophene_opt.fci2.out new file mode 100644 index 0000000..c15823f --- /dev/null +++ b/output/thiophene_opt.fci2.out @@ -0,0 +1,2901 @@ +Master : irene4554 +Slaves : irene6093,irene5345,irene4556,irene5347,irene4577,irene6094,irene5346,irene5336,irene6071 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 thiophene_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 24/06/2021 22:41:59 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : thiophene_opt + + +Task server running : tcp://10.131.4.15:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000289 s ] [ CPU TIME: 0.043442 s ] <<<<< .. + +* mo_num 94 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018612 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.041204 s ] [ CPU TIME: 0.272396 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.047618 s ] [ CPU TIME: 1.084394 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063430 s ] [ CPU TIME: 3.091586 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.079688 s ] [ CPU TIME: 5.156760 s ] <<<<< .. + + AO map initialized : 12253725 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019169 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.093512 s ] [ CPU TIME: 6.908958 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019169 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.094421 s ] [ CPU TIME: 7.024914 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019230 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100743 s ] [ CPU TIME: 7.808862 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019230 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.142701 s ] [ CPU TIME: 13.138223 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.160098 s ] [ CPU TIME: 15.281371 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019352 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.168915 s ] [ CPU TIME: 16.348207 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019352 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.172637 s ] [ CPU TIME: 16.821522 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019550 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.185527 s ] [ CPU TIME: 18.452048 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022026 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.271909 s ] [ CPU TIME: 25.290964 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022240 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.274529 s ] [ CPU TIME: 25.629369 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022301 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.278509 s ] [ CPU TIME: 26.135580 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022308 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.281555 s ] [ CPU TIME: 26.523227 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.284591 s ] [ CPU TIME: 26.909640 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.234796 -0.052169 +C 6.000000 0.000000 -1.234796 -0.052169 +C 6.000000 0.000000 0.711065 -1.313935 +C 6.000000 0.000000 -0.711065 -1.313935 +S 16.000000 0.000000 0.000000 1.149641 +H 1.000000 0.000000 2.270319 0.235893 +H 1.000000 0.000000 -2.270319 0.235893 +H 1.000000 0.000000 1.316382 -2.205444 +H 1.000000 0.000000 -1.316382 -2.205444 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0748 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 75.8041572570801 MB + Number of AO integrals : 6444674 + cpu time : 413.371751000000 s + wall time : 3.38730096817017 s ( x 122.035731363814 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.125233 GB ] [ VIRT MEM : 8.953484 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.469861 s ] [ CPU TIME: 418.922425 s ] <<<<< .. + + Read mo_coef + Buffers : 28.68890 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.741749 GB ] [ VIRT MEM : 11.602245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.649886 s ] [ CPU TIME: 431.292167 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.741749 GB ] [ VIRT MEM : 11.602245 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.650780 s ] [ CPU TIME: 431.409789 s ] <<<<< .. + + 38.38384 % in 2.72747015953064 s 189.867225646973 MB + Molecular integrals provided: + Size of MO map 189.867225646973 MB + Number of MO integrals: 9970345 + cpu time : 324.997861000000 s + wall time : 3.47536611557007 s ( x 93.5147118871792 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.749146 GB ] [ VIRT MEM : 9.599094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.950774 s ] [ CPU TIME: 744.625006 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.749146 GB ] [ VIRT MEM : 9.599094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.958377 s ] [ CPU TIME: 745.591518 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 10485760 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.749146 GB ] [ VIRT MEM : 9.599094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.989971 s ] [ CPU TIME: 749.604950 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.749146 GB ] [ VIRT MEM : 9.599094 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6.990784 s ] [ CPU TIME: 749.709138 s ] <<<<< .. + +* Dimension of the psi arrays 10485760 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.381699 GB ] [ VIRT MEM : 10.225079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.380900 s ] [ CPU TIME: 1170.335036 s ] <<<<< .. + + Read psi_coef 10485760 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.526424 GB ] [ VIRT MEM : 10.382313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.434582 s ] [ CPU TIME: 1275.550984 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.526424 GB ] [ VIRT MEM : 10.382313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.435283 s ] [ CPU TIME: 1275.595240 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.526424 GB ] [ VIRT MEM : 10.382313 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.436232 s ] [ CPU TIME: 1275.652699 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 562267 +* Number of unique beta determinants 562237 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 4.167126 GB ] [ VIRT MEM : 14.889645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.960227 s ] [ CPU TIME: 1818.630926 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 4.167126 GB ] [ VIRT MEM : 14.889645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.961027 s ] [ CPU TIME: 1818.707877 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 4.167126 GB ] [ VIRT MEM : 14.889645 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.962650 s ] [ CPU TIME: 1818.860090 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.176949 GB ] [ VIRT MEM : 14.945129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.102074 s ] [ CPU TIME: 1836.556722 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.176949 GB ] [ VIRT MEM : 14.945129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.102796 s ] [ CPU TIME: 1836.654995 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 4.179844 GB ] [ VIRT MEM : 14.945129 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 68.177369 s ] [ CPU TIME: 1846.199279 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.776695 GB ] [ VIRT MEM : 14.890041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.382419 s ] [ CPU TIME: 2083.243981 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.776695 GB ] [ VIRT MEM : 14.890041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.382679 s ] [ CPU TIME: 2083.283009 s ] <<<<< .. + +* Nuclear repulsion energy 202.7006506490766 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.776695 GB ] [ VIRT MEM : 14.890041 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.383821 s ] [ CPU TIME: 2083.426334 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 5.126369 GB ] [ VIRT MEM : 15.203033 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.751134 s ] [ CPU TIME: 2110.149258 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.127842 GB ] [ VIRT MEM : 15.203167 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 189.798882 s ] [ CPU TIME: 2113.086982 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 5.533188 GB ] [ VIRT MEM : 15.685085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.440044 s ] [ CPU TIME: 2175.529694 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.533188 GB ] [ VIRT MEM : 15.685085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.568722 s ] [ CPU TIME: 2175.530201 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.533188 GB ] [ VIRT MEM : 15.685085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.574630 s ] [ CPU TIME: 2175.530550 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.533188 GB ] [ VIRT MEM : 15.685085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.580839 s ] [ CPU TIME: 2175.530839 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.533188 GB ] [ VIRT MEM : 15.685085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.581535 s ] [ CPU TIME: 2175.531088 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 5.533188 GB ] [ VIRT MEM : 15.685085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.588342 s ] [ CPU TIME: 2175.531409 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 5.533188 GB ] [ VIRT MEM : 15.685085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.600530 s ] [ CPU TIME: 2175.531808 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 5.533188 GB ] [ VIRT MEM : 15.685085 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.643470 s ] [ CPU TIME: 2175.532299 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 5.552151 GB ] [ VIRT MEM : 15.688995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.706160 s ] [ CPU TIME: 2183.412048 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.552151 GB ] [ VIRT MEM : 15.688995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.742291 s ] [ CPU TIME: 2188.006421 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.552151 GB ] [ VIRT MEM : 15.688995 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.754222 s ] [ CPU TIME: 2189.521222 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 5.864689 GB ] [ VIRT MEM : 16.001987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.852685 s ] [ CPU TIME: 2201.825456 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 5.864689 GB ] [ VIRT MEM : 16.001987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.989630 s ] [ CPU TIME: 2219.316680 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 5.864689 GB ] [ VIRT MEM : 16.001987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.990493 s ] [ CPU TIME: 2219.429452 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 5.864689 GB ] [ VIRT MEM : 16.001987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.991902 s ] [ CPU TIME: 2219.608353 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.864689 GB ] [ VIRT MEM : 16.001987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 192.992191 s ] [ CPU TIME: 2219.646201 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) 17.63894595205784 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -552.0068737377 0.002767 0.414E-10 + 1 -552.0068737378 0.002767 0.145E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 12.882763 GB ] [ VIRT MEM : 29.091728 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 318.272101 s ] [ CPU TIME: 2831.964202 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 6.163971 GB ] [ VIRT MEM : 16.277260 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 318.590851 s ] [ CPU TIME: 2843.621689 s ] <<<<< .. + +* Energy of state 1 -552.0068737378479 +* S^2 of state 1 0.2767479846918976E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.832142 GB ] [ VIRT MEM : 15.955509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 384.864192 s ] [ CPU TIME: 3329.328043 s ] <<<<< .. + +* Number of generators 10485742 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 6.144962 GB ] [ VIRT MEM : 16.268501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 385.245694 s ] [ CPU TIME: 3331.121886 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 6.161247 GB ] [ VIRT MEM : 16.268501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 385.360995 s ] [ CPU TIME: 3345.852374 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 6.161247 GB ] [ VIRT MEM : 16.268501 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 385.368863 s ] [ CPU TIME: 3346.857456 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.623260 GB ] [ VIRT MEM : 15.679146 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 390.437733 s ] [ CPU TIME: 3479.428810 s ] <<<<< .. + +* Number of selectors 10485742 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 6.873337 GB ] [ VIRT MEM : 16.930630 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 390.967515 s ] [ CPU TIME: 3521.663976 s ] <<<<< .. + +* Number of core MOs 9 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -552.0068737378479 + +.. >>>>> [ RES MEM : 7.694599 GB ] [ VIRT MEM : 17.756153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 395.156139 s ] [ CPU TIME: 3916.350527 s ] <<<<< .. + +* Number of generators 10485742 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 7.772663 GB ] [ VIRT MEM : 17.834770 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 395.290207 s ] [ CPU TIME: 3916.484404 s ] <<<<< .. + +* Number of selectors 10485742 +* pt2_n_tasks_max 950 +* Number of tasks 11050504 +* Number of fragmented tasks 8498 +* Number of threads for PT2 128 +* Memory (Gb) 49.07123547919095 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 85 + Active MOs: + 10 11 12 13 14 15 + 16 17 18 19 20 21 + 22 23 24 25 26 27 + 28 29 30 31 32 33 + 34 35 36 37 38 39 + 40 41 42 43 44 45 + 46 47 48 49 50 51 + 52 53 54 55 56 57 + 58 59 60 61 62 63 + 64 65 66 67 68 69 + 70 71 72 73 74 75 + 76 77 78 79 80 81 + 82 83 84 85 86 87 + 88 89 90 91 92 93 + 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 32.705597 GB ] [ VIRT MEM : 45.294426 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 420.873367 s ] [ CPU TIME: 4493.531190 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 39.819141 GB ] [ VIRT MEM : 54.273293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 424.363313 s ] [ CPU TIME: 4850.380769 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 39.820904 GB ] [ VIRT MEM : 54.273293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 424.364437 s ] [ CPU TIME: 4850.475227 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 39.822666 GB ] [ VIRT MEM : 54.273293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 424.365683 s ] [ CPU TIME: 4850.575800 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 39.824177 GB ] [ VIRT MEM : 54.273293 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 424.366550 s ] [ CPU TIME: 4850.645434 s ] <<<<< .. + + 3 -552.038280 0.180E-02 0.207963 0.135E-01 0.004976 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-552.037471 0.646E-04 0.201051 0.484E-03 0.004892 0.920E-05 7462.9734 + 1831 -552.037467 0.646E-04 0.201024 0.484E-03 0.004892 0.920E-05 7464.0586 + 1849 -552.037473 0.642E-04 0.201063 0.481E-03 0.004893 0.915E-05 7476.0465 + 1875 -552.037480 0.637E-04 0.201136 0.478E-03 0.004893 0.909E-05 7480.4459 + 1893 -552.037470 0.634E-04 0.201050 0.475E-03 0.004892 0.904E-05 7491.3929 + 1906 -552.037461 0.633E-04 0.200981 0.474E-03 0.004891 0.902E-05 7498.2320 + 1922 -552.037464 0.629E-04 0.201006 0.472E-03 0.004891 0.897E-05 7508.2867 + 1952 -552.037462 0.611E-04 0.200986 0.459E-03 0.004891 0.871E-05 7509.3273 + 1953 -552.037462 0.611E-04 0.200985 0.459E-03 0.004891 0.870E-05 7530.4948 + 2052 -552.037447 0.598E-04 0.200882 0.450E-03 0.004889 0.852E-05 7533.6200 + 2067 -552.037444 0.596E-04 0.200859 0.448E-03 0.004888 0.848E-05 7534.9082 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.888288444882641E-003 + ------- + +.. >>>>> [ RES MEM : 9.523777 GB ] [ VIRT MEM : 20.260021 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7969.570120 s ] [ CPU TIME: 963447.262618 s ] <<<<< .. + +* Number of generators 10485742 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 9.679932 GB ] [ VIRT MEM : 20.417255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7969.791707 s ] [ CPU TIME: 963447.484059 s ] <<<<< .. + +* Number of selectors 10485742 +* pt2_n_tasks_max 950 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9575320616590290 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -552.00687374 +# PT2 -0.03056809 0.00005955 +# rPT2 -0.03041939 0.00005926 +# +# E+PT2 -552.03744183 0.00005955 +# E+rPT2 -552.03729313 0.00005926 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 2.767479846918976E-003 + E = -552.006873737848 + Variance = 0.200838698811329 +/- 4.478195306850826E-004 + PT norm = 6.991629598943755E-002 +/- 6.059049826081831E-005 + PT2 = -3.056808716954206E-002 +/- 5.954637728297665E-005 + rPT2 = -3.041938842460566E-002 +/- 5.925671337570049E-005 + E+PT2 = -552.037441825017 +/- 5.954637728297665E-005 + E+rPT2 = -552.037293126273 +/- 5.925671337570049E-005 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 10.070736 GB ] [ VIRT MEM : 20.420990 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7973.341558 s ] [ CPU TIME: 963820.405591 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 = 202.700650649077 + Ven = -1710.68293783217 + Vee = 403.936804157648 + Vecp = 0.000000000000000E+000 + T = 552.038609287594 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 10.067009 GB ] [ VIRT MEM : 20.413345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7980.004098 s ] [ CPU TIME: 964664.166452 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 10.067028 GB ] [ VIRT MEM : 20.413345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7980.083534 s ] [ CPU TIME: 964674.253405 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 10.067028 GB ] [ VIRT MEM : 20.413345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7980.112087 s ] [ CPU TIME: 964677.869492 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 10.067032 GB ] [ VIRT MEM : 20.413345 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7980.178690 s ] [ CPU TIME: 964686.302477 s ] <<<<< .. + +* Number of unique alpha determinants 960631 +* Number of unique beta determinants 960087 +* Saved determinants 20971520 + +.. >>>>> [ RES MEM : 13.690739 GB ] [ VIRT MEM : 24.045395 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8627.609818 s ] [ CPU TIME: 967888.787609 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.41743230819702 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -552.0068737378 0.002767 0.119E-02 + 1 -552.0136227622 0.002308 0.968E-04 + 2 -552.0137638052 0.002320 0.871E-05 + 3 -552.0137846481 0.002333 0.183E-05 + 4 -552.0137902290 0.002336 0.422E-06 + 5 -552.0137916096 0.002333 0.890E-07 + 6 -552.0137919047 0.002332 0.204E-07 + 7 -552.0137919754 0.002332 0.476E-08 + 8 -552.0137919919 0.002332 0.107E-08 + 9 -552.0137919956 0.002332 0.256E-09 + 10 -552.0137919964 0.002332 0.595E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 35.613598 GB ] [ VIRT MEM : 49.674892 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11718.049018 s ] [ CPU TIME: 981698.150564 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.582367 GB ] [ VIRT MEM : 23.891182 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11720.363063 s ] [ CPU TIME: 981700.449034 s ] <<<<< .. + +* Energy of state 1 -552.0137919964459 +* S^2 of state 1 0.2332393251026252E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 13.566128 GB ] [ VIRT MEM : 23.876530 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12211.887832 s ] [ CPU TIME: 982569.858507 s ] <<<<< .. + +* Number of generators 20971444 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.747631 GB ] [ VIRT MEM : 24.213509 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12223.838088 s ] [ CPU TIME: 982828.499553 s ] <<<<< .. + +* Number of selectors 20971444 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -552.0137919964459 + +.. >>>>> [ RES MEM : 16.716743 GB ] [ VIRT MEM : 27.139534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12238.104222 s ] [ CPU TIME: 983977.555879 s ] <<<<< .. + +* Number of generators 20971444 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 16.716846 GB ] [ VIRT MEM : 27.139534 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12238.510721 s ] [ CPU TIME: 983977.962202 s ] <<<<< .. + +* Number of selectors 20971444 +* pt2_n_tasks_max 950 +* Number of tasks 21514912 +* Number of fragmented tasks 8652 +* Number of threads for PT2 128 +* Memory (Gb) 50.21459285125136 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.037725 0.166E-02 0.161711 0.127E-01 0.003717 0.222E-03 1760.9798 + 4 -552.038307 0.128E-02 0.167396 0.105E-01 0.003770 0.159E-03 2102.6850 + 5 -552.038041 0.101E-02 0.166404 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13905.0298 + 1652 -552.039502 0.736E-04 0.174453 0.564E-03 0.003980 0.103E-04 13917.5681 + 1665 -552.039500 0.733E-04 0.174442 0.562E-03 0.003980 0.102E-04 13928.4432 + 1710 -552.039503 0.723E-04 0.174466 0.553E-03 0.003981 0.101E-04 13955.9888 + 1731 -552.039504 0.718E-04 0.174456 0.549E-03 0.003981 0.100E-04 13962.8156 + 1755 -552.039490 0.712E-04 0.174340 0.545E-03 0.003979 0.994E-05 13985.9184 + 1767 -552.039494 0.709E-04 0.174382 0.543E-03 0.003980 0.990E-05 14002.1125 + 1784 -552.039496 0.698E-04 0.174389 0.535E-03 0.003980 0.972E-05 14009.0926 + 1800 -552.039494 0.694E-04 0.174375 0.532E-03 0.003980 0.966E-05 14022.6459 + 1836 -552.039485 0.683E-04 0.174299 0.524E-03 0.003979 0.951E-05 14046.8642 + 1841 -552.039482 0.682E-04 0.174275 0.523E-03 0.003978 0.949E-05 14049.5368 + 1880 -552.039471 0.675E-04 0.174188 0.518E-03 0.003977 0.940E-05 14077.9360 + 1899 -552.039470 0.672E-04 0.174185 0.515E-03 0.003977 0.936E-05 14085.0006 + 1903 -552.039468 0.671E-04 0.174167 0.515E-03 0.003976 0.934E-05 14092.6749 + 1913 -552.039466 0.668E-04 0.174157 0.513E-03 0.003976 0.930E-05 14099.2002 + 1922 -552.039466 0.667E-04 0.174154 0.512E-03 0.003976 0.929E-05 14107.9572 + 1959 -552.039471 0.661E-04 0.174206 0.507E-03 0.003977 0.920E-05 14123.8411 + 1970 -552.039472 0.658E-04 0.174219 0.506E-03 0.003977 0.916E-05 14132.2219 + 1974 -552.039474 0.658E-04 0.174239 0.505E-03 0.003977 0.915E-05 14156.0198 + 2016 -552.039487 0.640E-04 0.174312 0.492E-03 0.003979 0.891E-05 14162.4391 + 2028 -552.039484 0.639E-04 0.174295 0.491E-03 0.003978 0.889E-05 14172.4508 + 2040 -552.039481 0.636E-04 0.174271 0.488E-03 0.003978 0.884E-05 14184.4522 + 2049 -552.039483 0.634E-04 0.174297 0.487E-03 0.003978 0.882E-05 14188.7041 + 2059 -552.039486 0.633E-04 0.174309 0.486E-03 0.003979 0.881E-05 14192.0135 + 2083 -552.039494 0.629E-04 0.174363 0.482E-03 0.003980 0.875E-05 14208.7099 + 2096 -552.039498 0.629E-04 0.174379 0.483E-03 0.003981 0.877E-05 14222.1756 + 2113 -552.039507 0.627E-04 0.174451 0.481E-03 0.003982 0.872E-05 14227.8305 + 2131 -552.039500 0.622E-04 0.174392 0.477E-03 0.003981 0.866E-05 14242.4626 + 2140 -552.039500 0.621E-04 0.174389 0.476E-03 0.003981 0.864E-05 14249.1632 + 2155 -552.039500 0.618E-04 0.174397 0.474E-03 0.003981 0.860E-05 14261.6223 + 2173 -552.039503 0.616E-04 0.174428 0.473E-03 0.003981 0.857E-05 14273.4563 + 2179 -552.039503 0.615E-04 0.174414 0.472E-03 0.003981 0.855E-05 14278.3298 + 2184 -552.039497 0.614E-04 0.174371 0.471E-03 0.003981 0.855E-05 14290.6326 + 2209 -552.039493 0.611E-04 0.174347 0.469E-03 0.003980 0.850E-05 14294.4382 + 2231 -552.039489 0.607E-04 0.174314 0.466E-03 0.003980 0.846E-05 14314.9692 + 2261 -552.039494 0.603E-04 0.174361 0.462E-03 0.003980 0.839E-05 14333.1280 + 2288 -552.039502 0.598E-04 0.174425 0.459E-03 0.003981 0.833E-05 14352.3061 + 2306 -552.039507 0.595E-04 0.174469 0.457E-03 0.003982 0.829E-05 14360.2208 + 2312 -552.039499 0.586E-04 0.174427 0.450E-03 0.003980 0.815E-05 14364.3217 + 2321 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14492.5676 + 2528 -552.039517 0.561E-04 0.174553 0.430E-03 0.003983 0.782E-05 14515.7081 + 2543 -552.039518 0.561E-04 0.174565 0.430E-03 0.003983 0.781E-05 14520.1200 + 2570 -552.039520 0.557E-04 0.174581 0.427E-03 0.003983 0.776E-05 14531.2243 + 2573 -552.039520 0.556E-04 0.174584 0.427E-03 0.003983 0.775E-05 14543.8191 + 2591 -552.039520 0.553E-04 0.174587 0.424E-03 0.003983 0.771E-05 14551.8864 + 2617 -552.039528 0.551E-04 0.174645 0.422E-03 0.003984 0.767E-05 14558.9160 + 2628 -552.039524 0.549E-04 0.174612 0.421E-03 0.003984 0.765E-05 14567.2839 + 2643 -552.039526 0.547E-04 0.174636 0.420E-03 0.003984 0.763E-05 14577.5395 + 2682 -552.039532 0.531E-04 0.174651 0.409E-03 0.003985 0.738E-05 14602.0280 + 2689 -552.039533 0.530E-04 0.174656 0.408E-03 0.003986 0.737E-05 14610.6835 + 2707 -552.039528 0.528E-04 0.174615 0.407E-03 0.003985 0.734E-05 14616.7668 + 2711 -552.039530 0.528E-04 0.174630 0.406E-03 0.003985 0.733E-05 14629.2533 + 2726 -552.039530 0.526E-04 0.174623 0.405E-03 0.003985 0.731E-05 14630.5194 + 2739 -552.039528 0.525E-04 0.174607 0.404E-03 0.003985 0.730E-05 14635.6645 + 2751 -552.039526 0.524E-04 0.174596 0.403E-03 0.003985 0.728E-05 14652.3392 + 2764 -552.039522 0.522E-04 0.174579 0.402E-03 0.003984 0.726E-05 14662.0987 + 2780 -552.039521 0.520E-04 0.174570 0.401E-03 0.003984 0.723E-05 14673.5205 + 2818 -552.039523 0.516E-04 0.174581 0.398E-03 0.003984 0.718E-05 14687.8396 + 2833 -552.039519 0.515E-04 0.174540 0.396E-03 0.003984 0.716E-05 14696.2059 + 2844 -552.039520 0.513E-04 0.174552 0.395E-03 0.003984 0.713E-05 14707.4351 + 2845 -552.039520 0.513E-04 0.174554 0.395E-03 0.003984 0.713E-05 14750.9831 + 2964 -552.039510 0.501E-04 0.174477 0.386E-03 0.003982 0.697E-05 14753.7182 + 2966 -552.039511 0.501E-04 0.174490 0.386E-03 0.003983 0.697E-05 14755.7758 + 2973 -552.039512 0.501E-04 0.174499 0.386E-03 0.003983 0.696E-05 14757.8471 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.982610517493407E-003 + ------- + +.. >>>>> [ RES MEM : 15.355415 GB ] [ VIRT MEM : 26.619396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27082.931754 s ] [ CPU TIME: 2861897.975826 s ] <<<<< .. + +* Number of generators 20971444 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.355427 GB ] [ VIRT MEM : 26.619396 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27083.402543 s ] [ CPU TIME: 2861898.445622 s ] <<<<< .. + +* Number of selectors 20971444 +* pt2_n_tasks_max 950 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9643399027225997 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -552.01379200 +# PT2 -0.02572053 0.00004994 +# rPT2 -0.02561850 0.00004974 +# +# E+PT2 -552.03951253 0.00004994 +# E+rPT2 -552.03941050 0.00004974 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 2.332393251026252E-003 + E = -552.013791996446 + Variance = 0.174506751023171 +/- 3.846657585890677E-004 + PT norm = 6.310792753286552E-002 +/- 5.499161630509184E-005 + PT2 = -2.572052949403382E-002 +/- 4.994036773704432E-005 + rPT2 = -2.561850098257819E-002 +/- 4.974226367457005E-005 + E+PT2 = -552.039512525940 +/- 4.994036773704432E-005 + E+rPT2 = -552.039410497428 +/- 4.974226367457005E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.67666497656 + Vee = 403.914336194108 + Vecp = 0.000000000000000E+000 + T = 552.047886136931 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0304 -552.05070922 + =========== =================== + +* Number of unique alpha determinants 1648303 +* Number of unique beta determinants 1648854 +* Saved determinants 41943040 + +.. >>>>> [ RES MEM : 21.790916 GB ] [ VIRT MEM : 32.498169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28502.645519 s ] [ CPU TIME: 2871208.070354 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 67.40486943349242 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -552.0137919964 0.002332 0.989E-03 + 1 -552.0196165266 0.001919 0.562E-04 + 2 -552.0197312346 0.001927 0.506E-05 + 3 -552.0197476538 0.001939 0.126E-05 + 4 -552.0197524261 0.001941 0.333E-06 + 5 -552.0197536281 0.001938 0.762E-07 + 6 -552.0197538968 0.001938 0.186E-07 + 7 -552.0197539627 0.001938 0.458E-08 + 8 -552.0197539782 0.001938 0.105E-08 + 9 -552.0197539818 0.001938 0.254E-09 + 10 -552.0197539827 0.001939 0.603E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 65.551285 GB ] [ VIRT MEM : 83.769276 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38370.423168 s ] [ CPU TIME: 2899812.164275 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.488842 GB ] [ VIRT MEM : 32.204315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38374.445031 s ] [ CPU TIME: 2899816.165240 s ] <<<<< .. + +* Energy of state 1 -552.0197539827352 +* S^2 of state 1 0.1938511129396290E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 21.483028 GB ] [ VIRT MEM : 32.204315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38662.612587 s ] [ CPU TIME: 2901726.619047 s ] <<<<< .. + +* Number of generators 41942848 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 22.563812 GB ] [ VIRT MEM : 33.164051 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38687.923915 s ] [ CPU TIME: 2902110.207088 s ] <<<<< .. + +* Number of selectors 41942848 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -552.0197539827352 + +.. >>>>> [ RES MEM : 28.843842 GB ] [ VIRT MEM : 39.351349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38713.280841 s ] [ CPU TIME: 2903876.062112 s ] <<<<< .. + +* Number of generators 41942848 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 28.843842 GB ] [ VIRT MEM : 39.351349 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38714.271879 s ] [ CPU TIME: 2903877.051960 s ] <<<<< .. + +* Number of selectors 41942848 +* pt2_n_tasks_max 950 +* Number of tasks 42502456 +* Number of fragmented tasks 9272 +* Number of threads for PT2 128 +* Memory (Gb) 52.50130759537220 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -552.043216 0.489E-03 0.162622 0.365E-02 0.003543 0.687E-04 3452.9337 + 4 -552.043540 0.484E-03 0.165717 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29856.0112 + 2860 -552.041136 0.507E-04 0.149658 0.398E-03 0.003210 0.690E-05 29881.9260 + 2875 -552.041141 0.505E-04 0.149697 0.397E-03 0.003210 0.688E-05 29894.2637 + 2896 -552.041142 0.502E-04 0.149705 0.395E-03 0.003210 0.684E-05 29915.1238 + 2910 -552.041149 0.503E-04 0.149758 0.395E-03 0.003211 0.685E-05 29929.2243 + 2915 -552.041149 0.502E-04 0.149756 0.395E-03 0.003211 0.684E-05 29943.1603 + 2929 -552.041153 0.501E-04 0.149787 0.394E-03 0.003212 0.682E-05 29953.4801 + 2931 -552.041153 0.501E-04 0.149787 0.394E-03 0.003212 0.682E-05 29958.4081 + 2971 -552.041159 0.491E-04 0.149823 0.387E-03 0.003213 0.668E-05 30009.7872 + 2972 -552.041160 0.491E-04 0.149831 0.387E-03 0.003213 0.668E-05 30016.1231 + 2984 -552.041164 0.490E-04 0.149863 0.386E-03 0.003213 0.667E-05 30026.5679 + 3006 -552.041167 0.489E-04 0.149892 0.385E-03 0.003214 0.664E-05 30048.3048 + 3017 -552.041167 0.488E-04 0.149893 0.385E-03 0.003214 0.663E-05 30066.5939 + 3035 -552.041167 0.486E-04 0.149893 0.383E-03 0.003214 0.661E-05 30080.3337 + 3047 -552.041163 0.485E-04 0.149859 0.383E-03 0.003213 0.660E-05 30094.6516 + 3059 -552.041166 0.485E-04 0.149879 0.382E-03 0.003214 0.659E-05 30108.0176 + 3068 -552.041164 0.484E-04 0.149859 0.381E-03 0.003213 0.658E-05 30125.1977 + 3113 -552.041155 0.480E-04 0.149805 0.378E-03 0.003212 0.653E-05 30180.8380 + 3119 -552.041155 0.479E-04 0.149809 0.378E-03 0.003212 0.652E-05 30201.7579 + 3144 -552.041160 0.478E-04 0.149838 0.376E-03 0.003213 0.651E-05 30216.3475 + 3158 -552.041164 0.477E-04 0.149866 0.376E-03 0.003213 0.650E-05 30235.0974 + 3169 -552.041158 0.476E-04 0.149828 0.375E-03 0.003212 0.649E-05 30244.2682 + 3182 -552.041165 0.476E-04 0.149888 0.375E-03 0.003213 0.649E-05 30283.3978 + 3207 -552.041170 0.474E-04 0.149929 0.374E-03 0.003214 0.646E-05 30288.6277 + 3209 -552.041169 0.474E-04 0.149922 0.373E-03 0.003214 0.646E-05 30300.4932 + 3255 -552.041172 0.471E-04 0.149942 0.371E-03 0.003214 0.642E-05 30364.7886 + 3274 -552.041168 0.470E-04 0.149907 0.370E-03 0.003214 0.640E-05 30383.9425 + 3300 -552.041165 0.468E-04 0.149887 0.369E-03 0.003213 0.637E-05 30400.4311 + 3308 -552.041165 0.468E-04 0.149893 0.369E-03 0.003213 0.637E-05 30419.3628 + 3336 -552.041165 0.466E-04 0.149882 0.367E-03 0.003213 0.634E-05 30444.1622 + 3342 -552.041167 0.465E-04 0.149898 0.367E-03 0.003214 0.633E-05 30468.0811 + 3410 -552.041151 0.460E-04 0.149768 0.363E-03 0.003211 0.626E-05 30530.8834 + 3411 -552.041151 0.460E-04 0.149770 0.363E-03 0.003212 0.626E-05 30551.5274 + 3423 -552.041151 0.459E-04 0.149778 0.362E-03 0.003211 0.625E-05 30559.4602 + 3441 -552.041149 0.458E-04 0.149769 0.361E-03 0.003211 0.623E-05 30566.3019 + 3458 -552.041149 0.456E-04 0.149774 0.360E-03 0.003211 0.621E-05 30594.6530 + 3481 -552.041145 0.448E-04 0.149748 0.354E-03 0.003210 0.608E-05 30622.0704 + 3492 -552.041142 0.447E-04 0.149725 0.353E-03 0.003210 0.607E-05 30624.1787 + 3498 -552.041147 0.447E-04 0.149764 0.353E-03 0.003211 0.607E-05 30630.5045 + 3500 -552.041145 0.447E-04 0.149753 0.353E-03 0.003210 0.607E-05 30635.1427 + 3552 -552.041137 0.444E-04 0.149688 0.351E-03 0.003209 0.603E-05 30644.2325 + 3553 -552.041138 0.444E-04 0.149695 0.351E-03 0.003209 0.603E-05 30698.7503 + 3571 -552.041140 0.443E-04 0.149712 0.350E-03 0.003210 0.601E-05 30722.3888 + 3577 -552.041141 0.442E-04 0.149714 0.349E-03 0.003210 0.601E-05 30725.3873 + 3583 -552.041140 0.442E-04 0.149712 0.349E-03 0.003210 0.601E-05 30734.1771 + 3608 -552.041141 0.441E-04 0.149718 0.349E-03 0.003210 0.599E-05 30771.0128 + 3632 -552.041138 0.440E-04 0.149687 0.347E-03 0.003209 0.597E-05 30796.3879 + 3639 -552.041138 0.439E-04 0.149693 0.347E-03 0.003210 0.597E-05 30798.6489 + 3643 -552.041141 0.439E-04 0.149710 0.347E-03 0.003210 0.596E-05 30810.3591 + 3700 -552.041134 0.436E-04 0.149668 0.344E-03 0.003209 0.592E-05 30875.3258 + 3716 -552.041132 0.434E-04 0.149656 0.343E-03 0.003208 0.590E-05 30904.4251 + 3762 -552.041131 0.432E-04 0.149651 0.341E-03 0.003208 0.587E-05 30934.4119 + 3780 -552.041129 0.431E-04 0.149642 0.341E-03 0.003208 0.586E-05 30959.8990 + 3785 -552.041129 0.431E-04 0.149634 0.340E-03 0.003208 0.585E-05 30977.9787 + 3799 -552.041129 0.430E-04 0.149640 0.340E-03 0.003208 0.584E-05 30980.5780 + 3856 -552.041132 0.428E-04 0.149665 0.338E-03 0.003208 0.580E-05 31041.4569 + 3871 -552.041136 0.427E-04 0.149696 0.338E-03 0.003209 0.579E-05 31068.4889 + 3872 -552.041136 0.427E-04 0.149697 0.337E-03 0.003209 0.579E-05 31151.6573 + 4008 -552.041144 0.419E-04 0.149756 0.331E-03 0.003210 0.568E-05 31156.3405 + 4010 -552.041146 0.419E-04 0.149765 0.331E-03 0.003210 0.568E-05 31158.6358 + 4018 -552.041147 0.418E-04 0.149773 0.331E-03 0.003210 0.568E-05 31160.9122 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.210603202019007E-003 + ------- + +.. >>>>> [ RES MEM : 25.884083 GB ] [ VIRT MEM : 37.907921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70044.168996 s ] [ CPU TIME: 6862442.915875 s ] <<<<< .. + +* Number of generators 41942848 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.884094 GB ] [ VIRT MEM : 37.907921 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 70045.106441 s ] [ CPU TIME: 6862443.852356 s ] <<<<< .. + +* Number of selectors 41942848 +* pt2_n_tasks_max 950 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9703830974212431 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -552.01975398 +# PT2 -0.02139495 0.00004181 +# rPT2 -0.02132648 0.00004167 +# +# E+PT2 -552.04114893 0.00004181 +# E+rPT2 -552.04108046 0.00004167 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 1.938511129396290E-003 + E = -552.019753982735 + Variance = 0.149784908213181 +/- 3.305493019956752E-004 + PT norm = 5.666218493862557E-002 +/- 5.006187990308747E-005 + PT2 = -2.139495133763698E-002 +/- 4.180831862358060E-005 + rPT2 = -2.132648047114852E-002 +/- 4.167451828174264E-005 + E+PT2 = -552.041148934073 +/- 4.180831862358060E-005 + E+rPT2 = -552.041080463206 +/- 4.167451828174264E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 202.700650649077 + Ven = -1710.66795508464 + Vee = 403.892285219340 + Vecp = 0.000000000000000E+000 + T = 552.055265233489 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0256 -552.04937830 + -0.0304 -552.05001496 + =========== =================== + +* Number of unique alpha determinants 2845764 +* Number of unique beta determinants 2848404 +* Saved determinants 83886080 + +.. >>>>> [ RES MEM : 40.433117 GB ] [ VIRT MEM : 50.952782 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 74597.535815 s ] [ CPU TIME: 6893999.917084 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 132.4512282498181 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -552.0197539826 0.001939 0.808E-03 + 1 -552.0246487162 0.001570 0.514E-04 + 2 -552.0247524880 0.001582 0.470E-05 diff --git a/output/thiophene_opt.fci3.out b/output/thiophene_opt.fci3.out new file mode 100644 index 0000000..b4fb039 --- /dev/null +++ b/output/thiophene_opt.fci3.out @@ -0,0 +1,854 @@ +Master : irene4243 +Slaves : irene4244,irene4254,irene4255,irene5986,irene4245,irene6115,irene5440,irene4253,irene6109 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 thiophene_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 26/06/2021 19:25:53 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : thiophene_opt + + +Task server running : tcp://10.131.1.64:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.040876 s ] <<<<< .. + +* mo_num 94 + MO map initialized: 9970345 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018856 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.042100 s ] [ CPU TIME: 0.283754 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018970 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046787 s ] [ CPU TIME: 0.871105 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018970 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.060088 s ] [ CPU TIME: 2.561415 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018970 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.072955 s ] [ CPU TIME: 4.195881 s ] <<<<< .. + + AO map initialized : 12253725 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077128 s ] [ CPU TIME: 4.722511 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019196 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.077938 s ] [ CPU TIME: 4.825186 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.081956 s ] [ CPU TIME: 5.321527 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019257 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.082683 s ] [ CPU TIME: 5.412288 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019314 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.087135 s ] [ CPU TIME: 5.927923 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019375 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.091582 s ] [ CPU TIME: 6.432750 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019375 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.092763 s ] [ CPU TIME: 6.585277 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019577 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.096433 s ] [ CPU TIME: 7.044229 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022053 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.171797 s ] [ CPU TIME: 12.161548 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022251 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.174329 s ] [ CPU TIME: 12.486873 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022324 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.177983 s ] [ CPU TIME: 12.952116 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.180926 s ] [ CPU TIME: 13.325960 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022354 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.184090 s ] [ CPU TIME: 13.729241 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.234796 -0.052169 +C 6.000000 0.000000 -1.234796 -0.052169 +C 6.000000 0.000000 0.711065 -1.313935 +C 6.000000 0.000000 -0.711065 -1.313935 +S 16.000000 0.000000 0.000000 1.149641 +H 1.000000 0.000000 2.270319 0.235893 +H 1.000000 0.000000 -2.270319 0.235893 +H 1.000000 0.000000 1.316382 -2.205444 +H 1.000000 0.000000 -1.316382 -2.205444 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0748 Angstrom +Starting slaves + Sorting the map + AO integrals provided: + Size of AO map : 75.8041572570801 MB + Number of AO integrals : 6444674 + cpu time : 393.684219000000 s + wall time : 31.6864089965820 s ( x 12.4243873467159 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.126080 GB ] [ VIRT MEM : 8.953453 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.762087 s ] [ CPU TIME: 398.249961 s ] <<<<< .. + + Read mo_coef + Buffers : 28.68890 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.744041 GB ] [ VIRT MEM : 11.609451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.953987 s ] [ CPU TIME: 409.876978 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.744041 GB ] [ VIRT MEM : 11.609451 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.960379 s ] [ CPU TIME: 410.692230 s ] <<<<< .. + + 1.010101 % in 2.65540599822998 s 190.179687500000 MB + Molecular integrals provided: + Size of MO map 190.179687500000 MB + Number of MO integrals: 9970344 + cpu time : 309.158919000000 s + wall time : 3.37429690361023 s ( x 91.6217297503443 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.747334 GB ] [ VIRT MEM : 9.593155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.180085 s ] [ CPU TIME: 712.950472 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.747334 GB ] [ VIRT MEM : 9.593155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.186459 s ] [ CPU TIME: 713.761818 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.747334 GB ] [ VIRT MEM : 9.593155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.224488 s ] [ CPU TIME: 718.592205 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.747334 GB ] [ VIRT MEM : 9.593155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.225258 s ] [ CPU TIME: 718.690312 s ] <<<<< .. + +* Dimension of the psi arrays 83886080 + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 5.757053 GB ] [ VIRT MEM : 14.594139 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 305.232358 s ] [ CPU TIME: 3955.691298 s ] <<<<< .. + + Read psi_coef 83886080 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 7.006821 GB ] [ VIRT MEM : 15.845123 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.565147 s ] [ CPU TIME: 4951.117533 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 7.006821 GB ] [ VIRT MEM : 15.845123 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.569023 s ] [ CPU TIME: 4951.117826 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.006821 GB ] [ VIRT MEM : 15.845123 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 378.577611 s ] [ CPU TIME: 4951.118097 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 2845764 +* Number of unique beta determinants 2848404 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.296856 GB ] [ VIRT MEM : 35.353840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 472.315512 s ] [ CPU TIME: 9042.619017 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.296856 GB ] [ VIRT MEM : 35.353840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 472.316436 s ] [ CPU TIME: 9042.750823 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 20.296856 GB ] [ VIRT MEM : 35.353840 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 472.319767 s ] [ CPU TIME: 9043.175269 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.309536 GB ] [ VIRT MEM : 35.409325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 472.502279 s ] [ CPU TIME: 9066.316481 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.309536 GB ] [ VIRT MEM : 35.409325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 472.506400 s ] [ CPU TIME: 9066.842239 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 20.310532 GB ] [ VIRT MEM : 35.409325 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 472.599453 s ] [ CPU TIME: 9078.734488 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 19.769028 GB ] [ VIRT MEM : 29.919113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4373.177716 s ] [ CPU TIME: 13969.755009 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 19.769028 GB ] [ VIRT MEM : 29.919113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4373.177886 s ] [ CPU TIME: 13969.755147 s ] <<<<< .. + +* Nuclear repulsion energy 202.7006506490766 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 19.769028 GB ] [ VIRT MEM : 29.919113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4373.188443 s ] [ CPU TIME: 13969.755535 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 24.456806 GB ] [ VIRT MEM : 34.609074 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4377.615392 s ] [ CPU TIME: 13999.200145 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.457302 GB ] [ VIRT MEM : 34.609207 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4378.094047 s ] [ CPU TIME: 14032.261342 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 26.901711 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4395.021458 s ] [ CPU TIME: 14207.910702 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.901711 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4395.071724 s ] [ CPU TIME: 14207.911125 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4395.151681 s ] [ CPU TIME: 14207.911531 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4395.163297 s ] [ CPU TIME: 14207.911845 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4395.178298 s ] [ CPU TIME: 14207.912160 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4395.235490 s ] [ CPU TIME: 14207.912570 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4395.244486 s ] [ CPU TIME: 14207.912877 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 26.901714 GB ] [ VIRT MEM : 37.034775 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4395.257610 s ] [ CPU TIME: 14207.913215 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 26.927063 GB ] [ VIRT MEM : 37.046505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4395.307517 s ] [ CPU TIME: 14214.144221 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 26.927063 GB ] [ VIRT MEM : 37.046505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4395.318237 s ] [ CPU TIME: 14215.508958 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 26.927063 GB ] [ VIRT MEM : 37.046505 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4395.336323 s ] [ CPU TIME: 14217.806297 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 29.427116 GB ] [ VIRT MEM : 39.546997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4396.146541 s ] [ CPU TIME: 14234.746057 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 30.052540 GB ] [ VIRT MEM : 40.172489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4397.120766 s ] [ CPU TIME: 14359.211579 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 30.052540 GB ] [ VIRT MEM : 40.172489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4397.222019 s ] [ CPU TIME: 14372.074418 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 30.052540 GB ] [ VIRT MEM : 40.172489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4397.335504 s ] [ CPU TIME: 14379.318196 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.052540 GB ] [ VIRT MEM : 40.172489 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4397.335730 s ] [ CPU TIME: 14379.318389 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 132.4512282498181 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -552.0197539826 0.001939 0.808E-03 + 1 -552.0246593619 0.001577 0.338E-04 + 2 -552.0247533188 0.001586 0.417E-05 + 3 -552.0247674338 0.001596 0.112E-05 + 4 -552.0247720955 0.001597 0.306E-06 + 5 -552.0247733048 0.001595 0.730E-07 + 6 -552.0247735725 0.001595 0.193E-07 + 7 -552.0247736375 0.001596 0.511E-08 + 8 -552.0247736538 0.001596 0.127E-08 + 9 -552.0247736580 0.001596 0.323E-09 + 10 -552.0247736591 0.001596 0.848E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 117.651485 GB ] [ VIRT MEM : 145.335350 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42458.322758 s ] [ CPU TIME: 73152.437344 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.526562 GB ] [ VIRT MEM : 42.207890 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42465.743623 s ] [ CPU TIME: 73159.845705 s ] <<<<< .. + +* Energy of state 1 -552.0247736590690 +* S^2 of state 1 0.1596138543096427E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 26.396660 GB ] [ VIRT MEM : 39.082600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42973.683672 s ] [ CPU TIME: 77539.573865 s ] <<<<< .. + +* Number of generators 83885663 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 29.834488 GB ] [ VIRT MEM : 42.521576 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42976.373381 s ] [ CPU TIME: 77548.999305 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 30.462151 GB ] [ VIRT MEM : 43.147068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42977.317397 s ] [ CPU TIME: 77669.593955 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 30.462151 GB ] [ VIRT MEM : 43.147068 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42977.339218 s ] [ CPU TIME: 77671.955687 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.428471 GB ] [ VIRT MEM : 43.059544 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43026.290614 s ] [ CPU TIME: 78204.510978 s ] <<<<< .. + +* Number of selectors 83885663 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 41.694920 GB ] [ VIRT MEM : 54.311035 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43032.077404 s ] [ CPU TIME: 78238.087772 s ] <<<<< .. + +* Number of core MOs 9 +* pt2_n_tasks_max 950 +* PT2 Energy denominator -552.0247736590690 + +.. >>>>> [ RES MEM : 49.511276 GB ] [ VIRT MEM : 62.128269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43101.803779 s ] [ CPU TIME: 84658.737963 s ] <<<<< .. + +* Number of generators 83885663 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 49.511295 GB ] [ VIRT MEM : 62.128269 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43103.546188 s ] [ CPU TIME: 84660.480267 s ] <<<<< .. + +* Number of selectors 83885663 +* pt2_n_tasks_max 950 +* Number of tasks 84473593 +* Number of fragmented tasks 10090 +* Number of threads for PT2 128 +* Memory (Gb) 57.07473732534796 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 85 + Active MOs: + 10 11 12 13 14 15 + 16 17 18 19 20 21 + 22 23 24 25 26 27 + 28 29 30 31 32 33 + 34 35 36 37 38 39 + 40 41 42 43 44 45 + 46 47 48 49 50 51 + 52 53 54 55 56 57 + 58 59 60 61 62 63 + 64 65 66 67 68 69 + 70 71 72 73 74 75 + 76 77 78 79 80 81 + 82 83 84 85 86 87 + 88 89 90 91 92 93 + 94 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 81.425793 GB ] [ VIRT MEM : 114.314465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43341.506314 s ] [ CPU TIME: 90279.501939 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 103.902527 GB ] [ VIRT MEM : 156.525528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43353.177219 s ] [ CPU TIME: 91523.572641 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 104.250809 GB ] [ VIRT MEM : 156.525528 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43353.317084 s ] [ CPU TIME: 91541.413128 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 104.435814 GB ] [ VIRT MEM : 156.009899 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43353.439400 s ] [ CPU TIME: 91555.745766 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 104.731277 GB ] [ VIRT MEM : 153.505962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 43353.702612 s ] [ CPU TIME: 91582.233382 s ] <<<<< .. + + 3 -552.045336 0.312E-02 0.147812 0.197E-01 0.003010 0.492E-03 6743.0566 + 4 -552.045013 0.212E-02 0.144642 0.137E-01 0.002979 0.332E-03 8029.8672 + 5 -552.044486 0.170E-02 0.140550 0.112E-01 0.002910 0.261E-03 9113.1998 + 6 -552.044681 0.138E-02 0.143289 0.949E-02 0.002912 0.210E-03 10184.3375 + 7 -552.044206 0.126E-02 0.140030 0.865E-02 0.002841 0.191E-03 10924.7128 + 8 -552.043979 0.111E-02 0.138003 0.774E-02 0.002814 0.167E-03 11934.2993 + 9 -552.044027 0.976E-03 0.138793 0.683E-02 0.002812 0.147E-03 12893.9206 + 10 -552.043905 0.879E-03 0.138298 0.611E-02 0.002785 0.134E-03 13060.7957 + 11 -552.043951 0.794E-03 0.138548 0.552E-02 0.002795 0.121E-03 13233.0460 + 12 -552.043620 0.799E-03 0.135717 0.580E-02 0.002754 0.118E-03 13732.3706 + 13 -552.043693 0.737E-03 0.135755 0.533E-02 0.002774 0.110E-03 13947.9667 + 14 -552.043954 0.732E-03 0.137911 0.540E-02 0.002805 0.107E-03 14393.5080 + 15 -552.043892 0.683E-03 0.137911 0.502E-02 0.002787 0.101E-03 14709.7840 + 16 -552.043671 0.676E-03 0.136418 0.493E-02 0.002753 0.100E-03 14765.3068 + 17 -552.043635 0.636E-03 0.136654 0.463E-02 0.002739 0.952E-04 14987.2518 + 18 -552.043565 0.603E-03 0.135960 0.442E-02 0.002732 0.900E-04 15291.4166 + 19 -552.043608 0.572E-03 0.136100 0.418E-02 0.002741 0.855E-04 15719.0110 + 20 -552.043432 0.570E-03 0.134810 0.417E-02 0.002715 0.850E-04 16248.1001 + 21 -552.043533 0.551E-03 0.135603 0.404E-02 0.002730 0.820E-04 16353.6250 + 22 -552.043444 0.533E-03 0.134797 0.394E-02 0.002720 0.788E-04 16547.2184 + 23 -552.043360 0.516E-03 0.134234 0.380E-02 0.002708 0.763E-04 16690.0505 + 24 -552.043264 0.504E-03 0.133504 0.372E-02 0.002694 0.744E-04 16933.9041 + 25 -552.043395 0.501E-03 0.134906 0.383E-02 0.002706 0.723E-04 17060.9168 + 26 -552.043185 0.526E-03 0.133343 0.401E-02 0.002676 0.756E-04 17275.3424 + 27 -552.043139 0.508E-03 0.132877 0.388E-02 0.002672 0.729E-04 17704.4127 + 28 -552.042996 0.510E-03 0.131996 0.384E-02 0.002648 0.741E-04 18122.0494 + 29 -552.043026 0.492E-03 0.132246 0.371E-02 0.002652 0.715E-04 18389.3006 + 30 -552.042905 0.491E-03 0.131213 0.373E-02 0.002638 0.704E-04 18842.0625 + 31 -552.042919 0.475E-03 0.131269 0.361E-02 0.002640 0.681E-04 19045.9313 + 32 -552.042761 0.486E-03 0.130108 0.368E-02 0.002618 0.697E-04 19315.5063 + 33 -552.042654 0.483E-03 0.129266 0.367E-02 0.002603 0.691E-04 19583.2925 + 34 -552.042662 0.469E-03 0.129187 0.356E-02 0.002606 0.671E-04 19756.6021 + 35 -552.042543 0.471E-03 0.128222 0.359E-02 0.002590 0.671E-04 19910.7305 + 36 -552.042546 0.457E-03 0.128355 0.349E-02 0.002589 0.652E-04 20092.1882 + 37 -552.042493 0.448E-03 0.128041 0.341E-02 0.002581 0.639E-04 20221.9013 + 38 -552.042564 0.442E-03 0.128507 0.335E-02 0.002591 0.631E-04 20350.7973 + 39 -552.042533 0.431E-03 0.128177 0.328E-02 0.002588 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-552.042786 0.153E-03 0.130684 0.124E-02 0.002610 0.202E-04 39787.1872 + 347 -552.042772 0.153E-03 0.130575 0.125E-02 0.002608 0.202E-04 39831.9616 + 348 -552.042762 0.153E-03 0.130505 0.124E-02 0.002607 0.202E-04 39867.0610 + 349 -552.042767 0.153E-03 0.130547 0.124E-02 0.002608 0.202E-04 39886.5567 + 352 -552.042765 0.152E-03 0.130509 0.123E-02 0.002608 0.200E-04 40057.7084 + 354 -552.042776 0.151E-03 0.130594 0.123E-02 0.002609 0.199E-04 40075.1525 + 357 -552.042771 0.150E-03 0.130534 0.122E-02 0.002609 0.198E-04 40184.0546 + 358 -552.042777 0.149E-03 0.130585 0.121E-02 0.002610 0.197E-04 40196.1318 + 359 -552.042784 0.149E-03 0.130657 0.121E-02 0.002610 0.197E-04 40221.2325 + 360 -552.042792 0.149E-03 0.130704 0.121E-02 0.002611 0.197E-04 40392.1164 + 367 -552.042811 0.149E-03 0.130843 0.121E-02 0.002614 0.196E-04 40401.5936 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.613596168321337E-003 + ------- + +.. >>>>> [ RES MEM : 48.587757 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83880.062848 s ] [ CPU TIME: 5207047.814368 s ] <<<<< .. + +* Number of generators 83885663 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 48.587776 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83881.875752 s ] [ CPU TIME: 5207049.626971 s ] <<<<< .. + +* Number of selectors 83885663 +* pt2_n_tasks_max 950 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9750805067893723 + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -552.02477366 +# PT2 -0.01803283 0.00014828 +# rPT2 -0.01798582 0.00014789 +# +# E+PT2 -552.04280649 0.00014828 +# E+rPT2 -552.04275948 0.00014789 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 1.596138543096427E-003 + E = -552.024773659069 + Variance = 0.130811227137403 +/- 1.204712658747057E-003 + PT norm = 5.112334269510687E-002 +/- 1.913685197940948E-004 + PT2 = -1.803282712929792E-002 +/- 1.482798151208091E-004 + rPT2 = -1.798581946047191E-002 +/- 1.478932818061600E-004 + E+PT2 = -552.042806486198 +/- 1.482798151208091E-004 + E+rPT2 = -552.042759478529 +/- 1.478932818061600E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 51.713017 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83918.931951 s ] [ CPU TIME: 5211005.321057 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 = 202.700650649077 + Ven = -1710.65819800543 + Vee = 403.871650901096 + Vecp = 0.000000000000000E+000 + T = 552.061122796184 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.713280 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84322.993997 s ] [ CPU TIME: 5262656.804948 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.713310 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84323.020001 s ] [ CPU TIME: 5262660.102222 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.713314 GB ] [ VIRT MEM : 64.313866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84323.059269 s ] [ CPU TIME: 5262665.083025 s ] <<<<< .. + +Wall time: 23:25:32 + diff --git a/output/triazine_opt.fci.out b/output/triazine_opt.fci.out new file mode 100644 index 0000000..9df2c8c --- /dev/null +++ b/output/triazine_opt.fci.out @@ -0,0 +1,8727 @@ + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 triazine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 19/06/2021 04:31:05 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : triazine_opt + + +Task server running : tcp://10.131.10.87:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000301 s ] [ CPU TIME: 0.040198 s ] <<<<< .. + +* mo_num 99 + MO map initialized: 12253725 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018841 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088924 s ] [ CPU TIME: 2.117561 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.177257 s ] [ CPU TIME: 13.334302 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.253164 s ] [ CPU TIME: 22.968016 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018997 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.285781 s ] [ CPU TIME: 27.112036 s ] <<<<< .. + + AO map initialized : 15487395 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.292173 s ] [ CPU TIME: 27.915856 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019222 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.292946 s ] [ CPU TIME: 28.015699 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.298267 s ] [ CPU TIME: 28.662587 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.299128 s ] [ CPU TIME: 28.772777 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019333 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.489398 s ] [ CPU TIME: 52.888590 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.593574 s ] [ CPU TIME: 66.053571 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.594968 s ] [ CPU TIME: 66.231439 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019558 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.856572 s ] [ CPU TIME: 99.440012 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022038 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.003185 s ] [ CPU TIME: 113.139913 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022247 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.019051 s ] [ CPU TIME: 115.160217 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022327 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.222030 s ] [ CPU TIME: 140.939500 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022339 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.308766 s ] [ CPU TIME: 151.956807 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022362 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1.460300 s ] [ CPU TIME: 171.196366 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -1.118759 -0.645916 +C 6.000000 0.000000 0.000000 1.291831 +C 6.000000 0.000000 1.118759 -0.645916 +N 7.000000 0.000000 -1.188663 0.686275 +N 7.000000 0.000000 1.188663 0.686275 +N 7.000000 0.000000 0.000000 -1.372550 +H 1.000000 0.000000 2.054778 -1.186327 +H 1.000000 0.000000 -2.054778 -1.186327 +H 1.000000 0.000000 0.000000 2.372653 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0808 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 93.1132259368896 MB + Number of AO integrals : 8083149 + cpu time : 454.755706000000 s + wall time : 3.78933906555176 s ( x 120.009241224705 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.136841 GB ] [ VIRT MEM : 8.969170 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.076643 s ] [ CPU TIME: 481.909263 s ] <<<<< .. + + Read mo_coef + Buffers : 34.05917 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.904850 GB ] [ VIRT MEM : 11.863194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.370315 s ] [ CPU TIME: 503.242546 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.904850 GB ] [ VIRT MEM : 11.863194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4.371232 s ] [ CPU TIME: 503.362739 s ] <<<<< .. + + 66.66666 % in 3.09777402877808 s 233.725643157959 MB + Molecular integrals provided: + Size of MO map 233.725566864014 MB + Number of MO integrals: 12252258 + cpu time : 379.510125000000 s + wall time : 4.08944106101990 s ( x 92.8024439861596 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.032951 GB ] [ VIRT MEM : 9.897255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.195572 s ] [ CPU TIME: 865.302284 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 1.032951 GB ] [ VIRT MEM : 9.897255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.197457 s ] [ CPU TIME: 865.543140 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 1 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.032951 GB ] [ VIRT MEM : 9.897255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.210642 s ] [ CPU TIME: 867.217857 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.032951 GB ] [ VIRT MEM : 9.897255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.211657 s ] [ CPU TIME: 867.346959 s ] <<<<< .. + +* Dimension of the psi arrays 163840 +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 1.037811 GB ] [ VIRT MEM : 9.902149 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.219528 s ] [ CPU TIME: 868.350223 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 1.039059 GB ] [ VIRT MEM : 9.903381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.237629 s ] [ CPU TIME: 870.650429 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.039059 GB ] [ VIRT MEM : 9.903381 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.246410 s ] [ CPU TIME: 871.766561 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.894199 GB ] [ VIRT MEM : 11.792854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.476018 s ] [ CPU TIME: 900.274288 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 1.894199 GB ] [ VIRT MEM : 11.792854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.477056 s ] [ CPU TIME: 900.379621 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.894199 GB ] [ VIRT MEM : 11.792854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.490027 s ] [ CPU TIME: 901.647750 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.905415 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.960222 s ] [ CPU TIME: 952.095930 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 1.905415 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.963973 s ] [ CPU TIME: 952.096349 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 1.906700 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.071199 s ] [ CPU TIME: 965.791074 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 1.906700 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.072210 s ] [ CPU TIME: 965.921789 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.906700 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.072479 s ] [ CPU TIME: 965.959985 s ] <<<<< .. + +* Nuclear repulsion energy 212.1077264149157 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.906700 GB ] [ VIRT MEM : 11.848339 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.073282 s ] [ CPU TIME: 966.060655 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.915413 GB ] [ VIRT MEM : 11.856930 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.090187 s ] [ CPU TIME: 968.215663 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.857063 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.324165 s ] [ CPU TIME: 997.919466 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.325143 s ] [ CPU TIME: 998.044482 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.326034 s ] [ CPU TIME: 998.159972 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.327038 s ] [ CPU TIME: 998.286760 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.327936 s ] [ CPU TIME: 998.402279 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.328774 s ] [ CPU TIME: 998.507866 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.329584 s ] [ CPU TIME: 998.612474 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.330338 s ] [ CPU TIME: 998.707893 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.331254 s ] [ CPU TIME: 998.824523 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 1.916145 GB ] [ VIRT MEM : 11.861958 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.332247 s ] [ CPU TIME: 998.951246 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 1.947479 GB ] [ VIRT MEM : 11.905960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.346602 s ] [ CPU TIME: 1000.714581 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 1.947479 GB ] [ VIRT MEM : 11.905960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.347461 s ] [ CPU TIME: 1000.825120 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 1.947479 GB ] [ VIRT MEM : 11.905960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.362778 s ] [ CPU TIME: 1002.770584 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.947826 GB ] [ VIRT MEM : 11.905960 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.369602 s ] [ CPU TIME: 1003.638033 s ] <<<<< .. + +* Energy of state 1 -278.7134960325338 +* S^2 of state 1 0.000000000000000 +* Saved determinants 1 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.947918 GB ] [ VIRT MEM : 11.906155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.924489 s ] [ CPU TIME: 1057.789516 s ] <<<<< .. + +* Number of generators 1 +* Number of comb teeth 1 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 1.947918 GB ] [ VIRT MEM : 11.906155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.925475 s ] [ CPU TIME: 1057.917055 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 1.947918 GB ] [ VIRT MEM : 11.906155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.929553 s ] [ CPU TIME: 1058.435487 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 1.947918 GB ] [ VIRT MEM : 11.906155 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.933426 s ] [ CPU TIME: 1058.928433 s ] <<<<< .. + +* Number of unique beta determinants 1 +* Number of unique alpha determinants 1 + +.. >>>>> [ RES MEM : 1.948818 GB ] [ VIRT MEM : 11.920860 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.934196 s ] [ CPU TIME: 1059.025975 s ] <<<<< .. + +* Number of selectors 1 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 1.949024 GB ] [ VIRT MEM : 11.925850 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.935324 s ] [ CPU TIME: 1059.171130 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7134960325338 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of active MOs 93 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 1.954533 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9.988549 s ] [ CPU TIME: 1064.268907 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.954750 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.102156 s ] [ CPU TIME: 1078.804695 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.954750 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.140499 s ] [ CPU TIME: 1083.678145 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.954750 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.150080 s ] [ CPU TIME: 1084.895365 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 1.954750 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.153897 s ] [ CPU TIME: 1085.377483 s ] <<<<< .. + + Overlap of perturbed states: + 0.465612118929875 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio -0.5268938537665034E-02 + +Summary at N_det = 1 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.71349603 +# PT2 -1.06911209 0.00000000 +# rPT2 -0.72946455 0.00000000 +# +# E+PT2 -279.78260812 0.00000000 +# E+rPT2 -279.44296058 0.00000000 +# ============ ============================= + + N_det = 1 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -278.713496032534 + Variance = 2.93692372018365 +/- 0.000000000000000E+000 + PT norm = 0.682357764614630 +/- 0.000000000000000E+000 + PT2 = -1.06911208775513 +/- 0.000000000000000E+000 + rPT2 = -0.729464552009674 +/- 0.000000000000000E+000 + E+PT2 = -279.782608120289 +/- 0.000000000000000E+000 + E+rPT2 = -279.442960584544 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 1.954964 GB ] [ VIRT MEM : 11.932957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.643006 s ] [ CPU TIME: 1086.123657 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.13746159216 + Vee = 306.777505777507 + Vecp = 0.000000000000000E+000 + T = 278.538733367206 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.968884 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.785966 s ] [ CPU TIME: 1104.207777 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.968887 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.793322 s ] [ CPU TIME: 1105.139016 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 1.968887 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.799411 s ] [ CPU TIME: 1105.904492 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 1.968887 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.897759 s ] [ CPU TIME: 1118.370560 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.969921 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.923756 s ] [ CPU TIME: 1121.671243 s ] <<<<< .. + +* Energy of state 1 -278.7765574014262 +* S^2 of state 1 0.000000000000000 +* Saved determinants 5 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.970142 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.976894 s ] [ CPU TIME: 1128.429790 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 : 1.970142 GB ] [ VIRT MEM : 11.968113 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10.977313 s ] [ CPU TIME: 1128.486923 s ] <<<<< .. + +* Number of selectors 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.7765574014262 +* Estimated memory/thread (Gb) 0.7450580596923828E-06 + Overlap of perturbed states: + 0.351959058152609 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7977302245812178E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.77655740 +# PT2 -0.92385309 0.00000000 +# rPT2 -0.68334398 0.00000000 +# +# E+PT2 -279.70041049 0.00000000 +# E+rPT2 -279.45990138 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -278.776557401426 + Variance = 2.77310584296514 +/- 0.000000000000000E+000 + PT norm = 0.593261374229445 +/- 0.000000000000000E+000 + PT2 = -0.923853088278001 +/- 0.000000000000000E+000 + rPT2 = -0.683343983463822 +/- 0.000000000000000E+000 + E+PT2 = -279.700410489704 +/- 0.000000000000000E+000 + E+rPT2 = -279.459901384890 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.28714180841 + Vee = 306.730280285066 + Vecp = 0.000000000000000E+000 + T = 278.672577707000 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.7295 -279.71090423 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.981949 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.961980 s ] [ CPU TIME: 1223.976469 s ] <<<<< .. + +* Energy of state 1 -278.8367937964939 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.982113 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.434324 s ] [ CPU TIME: 1283.959911 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 : 1.982113 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.434705 s ] [ CPU TIME: 1284.011003 s ] <<<<< .. + +* Number of selectors 10 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.8367937964939 +* Estimated memory/thread (Gb) 0.1490116119384766E-05 + Overlap of perturbed states: + 0.297295138329114 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.1594509286272086 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.83679380 +# PT2 -0.81705198 0.00000000 +# rPT2 -0.62981195 0.00000000 +# +# E+PT2 -279.65384578 0.00000000 +# E+rPT2 -279.46660575 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -278.836793796494 + Variance = 2.57444120101513 +/- 0.000000000000000E+000 + PT norm = 0.545247777005201 +/- 0.000000000000000E+000 + PT2 = -0.817051980653816 +/- 0.000000000000000E+000 + rPT2 = -0.629811949889953 +/- 0.000000000000000E+000 + E+PT2 = -279.653845777148 +/- 0.000000000000000E+000 + E+rPT2 = -279.466605746384 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.33845740044 + Vee = 306.635673322298 + Vecp = 0.000000000000000E+000 + T = 278.758263866732 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6833 -279.54548351 + -0.7295 -279.61601610 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.983150 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13.670473 s ] [ CPU TIME: 1387.964857 s ] <<<<< .. + +* Energy of state 1 -278.8962105554181 +* S^2 of state 1 0.1551129496994851E-01 +* Saved determinants 20 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.983231 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.173614 s ] [ CPU TIME: 1450.886870 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 16 +* Number of unique alpha determinants 16 + +.. >>>>> [ RES MEM : 1.983231 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.174002 s ] [ CPU TIME: 1450.940796 s ] <<<<< .. + +* Number of selectors 20 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.8962105554181 +* Estimated memory/thread (Gb) 0.2980232238769531E-05 + Overlap of perturbed states: + 0.247575264819030 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.2374042804358663 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.89621056 +# PT2 -0.71690476 0.00000000 +# rPT2 -0.57463848 0.00000000 +# +# E+PT2 -279.61311532 0.00000000 +# E+rPT2 -279.47084904 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 1.551129496994851E-002 + E = -278.896210555418 + Variance = 2.38286469986496 +/- 0.000000000000000E+000 + PT norm = 0.497569356792628 +/- 0.000000000000000E+000 + PT2 = -0.716904759680355 +/- 0.000000000000000E+000 + rPT2 = -0.574638484664368 +/- 0.000000000000000E+000 + E+PT2 = -279.613115315098 +/- 0.000000000000000E+000 + E+rPT2 = -279.470849040082 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.34986052845 + Vee = 306.526886930683 + Vecp = 0.000000000000000E+000 + T = 278.819036627433 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.6298 -279.51504347 + -0.6833 -279.52908169 + -0.7295 -279.57253143 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.988403 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.828190 s ] [ CPU TIME: 1505.161321 s ] <<<<< .. + +* Energy of state 1 -278.9549361533777 +* S^2 of state 1 0.5681026174864892E-01 +* Saved determinants 40 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.988449 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.883552 s ] [ CPU TIME: 1512.188311 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 20 +* Number of unique alpha determinants 20 + +.. >>>>> [ RES MEM : 1.988449 GB ] [ VIRT MEM : 11.976704 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 14.883919 s ] [ CPU TIME: 1512.241422 s ] <<<<< .. + +* Number of selectors 40 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -278.9549361533777 +* Estimated memory/thread (Gb) 0.5960464477539062E-05 + Overlap of perturbed states: + 0.200779060509998 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3137168543429623 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -278.95493615 +# PT2 -0.62417398 0.00000000 +# rPT2 -0.51980752 0.00000000 +# +# E+PT2 -279.57911013 0.00000000 +# E+rPT2 -279.47474367 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 5.681026174864892E-002 + E = -278.954936153378 + Variance = 2.21191920546755 +/- 0.000000000000000E+000 + PT norm = 0.448083765059613 +/- 0.000000000000000E+000 + PT2 = -0.624173981093559 +/- 0.000000000000000E+000 + rPT2 = -0.519807516320661 +/- 0.000000000000000E+000 + E+PT2 = -279.579110134471 +/- 0.000000000000000E+000 + E+rPT2 = -279.474743669698 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.34957151487 + Vee = 306.427794568115 + Vecp = 0.000000000000000E+000 + T = 278.859114378463 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5746 -279.51166546 + -0.6298 -279.51325370 + -0.6833 -279.52176210 + -0.7295 -279.55039714 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 1.992970 GB ] [ VIRT MEM : 11.979973 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.740383 s ] [ CPU TIME: 1594.386859 s ] <<<<< .. + +* Energy of state 1 -279.0093126458685 +* S^2 of state 1 0.4505626911441844E-01 +* Saved determinants 80 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 1.993160 GB ] [ VIRT MEM : 11.980156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.008706 s ] [ CPU TIME: 1628.416529 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 43 +* Number of unique alpha determinants 43 + +.. >>>>> [ RES MEM : 1.993160 GB ] [ VIRT MEM : 11.980156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.009187 s ] [ CPU TIME: 1628.478474 s ] <<<<< .. + +* Number of selectors 80 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -279.0093126458685 +* Estimated memory/thread (Gb) 0.1192092895507812E-04 + Overlap of perturbed states: + 0.172606481320427 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.3806305413336942 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.00931265 +# PT2 -0.55714888 0.00000000 +# rPT2 -0.47513713 0.00000000 +# +# E+PT2 -279.56646153 0.00000000 +# E+rPT2 -279.48444978 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 4.505626911441844E-002 + E = -279.009312645868 + Variance = 2.04767220605130 +/- 0.000000000000000E+000 + PT norm = 0.415459361815843 +/- 0.000000000000000E+000 + PT2 = -0.557148881131397 +/- 0.000000000000000E+000 + rPT2 = -0.475137132539139 +/- 0.000000000000000E+000 + E+PT2 = -279.566461527000 +/- 0.000000000000000E+000 + E+rPT2 = -279.484449778408 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.32115557205 + Vee = 306.337999099334 + Vecp = 0.000000000000000E+000 + T = 278.866117411934 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5198 -279.58768893 + -0.5746 -279.54691149 + -0.6298 -279.53416522 + -0.6833 -279.53354500 + -0.7295 -279.55080555 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.003685 GB ] [ VIRT MEM : 11.984856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 16.660935 s ] [ CPU TIME: 1693.178676 s ] <<<<< .. + +* Energy of state 1 -279.0636526902867 +* S^2 of state 1 0.3254226159251827E-01 +* Saved determinants 160 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.003742 GB ] [ VIRT MEM : 11.984856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.075711 s ] [ CPU TIME: 1745.751685 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 89 +* Number of unique alpha determinants 89 + +.. >>>>> [ RES MEM : 2.003742 GB ] [ VIRT MEM : 11.984856 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.076275 s ] [ CPU TIME: 1745.826703 s ] <<<<< .. + +* Number of selectors 160 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -279.0636526902867 +* Estimated memory/thread (Gb) 0.2384185791015625E-04 + Overlap of perturbed states: + 0.147178401103315 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.4452541978432107 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.06365269 +# PT2 -0.49500685 0.00000000 +# rPT2 -0.43149946 0.00000000 +# +# E+PT2 -279.55865955 0.00000000 +# E+rPT2 -279.49515215 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 3.254226159251827E-002 + E = -279.063652690287 + Variance = 1.87833432688836 +/- 0.000000000000000E+000 + PT norm = 0.383638372824350 +/- 0.000000000000000E+000 + PT2 = -0.495006854887738 +/- 0.000000000000000E+000 + rPT2 = -0.431499455020822 +/- 0.000000000000000E+000 + E+PT2 = -279.558659545174 +/- 0.000000000000000E+000 + E+rPT2 = -279.495152145308 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.30132595587 + Vee = 306.253535724667 + Vecp = 0.000000000000000E+000 + T = 278.876411125999 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4751 -279.60097963 + -0.5198 -279.59464229 + -0.5746 -279.56725948 + -0.6298 -279.55206822 + -0.6833 -279.54697782 + -0.7295 -279.55699029 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.014900 GB ] [ VIRT MEM : 11.988956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.322395 s ] [ CPU TIME: 1884.457874 s ] <<<<< .. + +* Energy of state 1 -279.1195990306463 +* S^2 of state 1 0.2140464636173605E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.015072 GB ] [ VIRT MEM : 11.988956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.944197 s ] [ CPU TIME: 1948.100964 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 147 +* Number of unique alpha determinants 147 + +.. >>>>> [ RES MEM : 2.015072 GB ] [ VIRT MEM : 11.988956 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18.945014 s ] [ CPU TIME: 1948.209262 s ] <<<<< .. + +* Number of selectors 320 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -279.1195990306463 +* Estimated memory/thread (Gb) 0.4768371582031250E-04 + Overlap of perturbed states: + 0.123116033492304 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5114682094856534 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.11959903 +# PT2 -0.43154577 0.00000000 +# rPT2 -0.38423970 0.00000000 +# +# E+PT2 -279.55114480 0.00000000 +# E+rPT2 -279.50383873 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 2.140464636173605E-002 + E = -279.119599030646 + Variance = 1.70638860450100 +/- 0.000000000000000E+000 + PT norm = 0.350878944213391 +/- 0.000000000000000E+000 + PT2 = -0.431545770157782 +/- 0.000000000000000E+000 + rPT2 = -0.384239702122229 +/- 0.000000000000000E+000 + E+PT2 = -279.551144800804 +/- 0.000000000000000E+000 + E+rPT2 = -279.503838732769 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.28888771324 + Vee = 306.162805016607 + Vecp = 0.000000000000000E+000 + T = 278.898757251068 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4315 -279.57446398 + -0.4751 -279.58608881 + -0.5198 -279.58795304 + -0.5746 -279.57300835 + -0.6298 -279.56101769 + -0.6833 -279.55531439 + -0.7295 -279.56133440 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 2.028378 GB ] [ VIRT MEM : 11.998295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.187397 s ] [ CPU TIME: 2197.859054 s ] <<<<< .. + +* Energy of state 1 -279.1727910587709 +* S^2 of state 1 0.1884439746731994E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.028385 GB ] [ VIRT MEM : 11.998295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.743343 s ] [ CPU TIME: 2268.158831 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 227 +* Number of unique alpha determinants 228 + +.. >>>>> [ RES MEM : 2.028385 GB ] [ VIRT MEM : 11.998295 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 21.744140 s ] [ CPU TIME: 2268.262775 s ] <<<<< .. + +* Number of selectors 640 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -279.1727910587709 +* Estimated memory/thread (Gb) 0.9536743164062500E-04 + Overlap of perturbed states: + 0.100004855746633 + ------- + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.5711229127172397 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.17279106 +# PT2 -0.37623503 0.00000000 +# rPT2 -0.34203034 0.00000000 +# +# E+PT2 -279.54902609 0.00000000 +# E+rPT2 -279.51482140 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.884439746731994E-002 + E = -279.172791058771 + Variance = 1.57541825603275 +/- 0.000000000000000E+000 + PT norm = 0.316235443533189 +/- 0.000000000000000E+000 + PT2 = -0.376235031021357 +/- 0.000000000000000E+000 + rPT2 = -0.342030336553365 +/- 0.000000000000000E+000 + E+PT2 = -279.549026089792 +/- 0.000000000000000E+000 + E+rPT2 = -279.514821395324 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.30170087802 + Vee = 306.092377968677 + Vecp = 0.000000000000000E+000 + T = 278.928805435655 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3842 -279.60381595 + -0.4315 -279.58917081 + -0.4751 -279.59067608 + -0.5198 -279.59053532 + -0.5746 -279.57968083 + -0.6298 -279.56948675 + -0.6833 -279.56354911 + =========== =================== + +* Number of unique alpha determinants 387 +* Number of unique beta determinants 388 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 2.039845 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.556532 s ] [ CPU TIME: 2619.380113 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 2.040024 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.558242 s ] [ CPU TIME: 2619.600813 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 2.040024 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.562229 s ] [ CPU TIME: 2620.108297 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 2.040024 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.566080 s ] [ CPU TIME: 2620.597277 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.040024 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.566356 s ] [ CPU TIME: 2620.632803 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) 0.3973055630922318E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.1727910588 0.018844 0.165E-01 + 1 -279.2262316011 0.018461 0.132E-03 + 2 -279.2265901727 0.018206 0.221E-05 + 3 -279.2265965375 0.018201 0.571E-07 + 4 -279.2265966929 0.018205 0.168E-08 + 5 -279.2265966980 0.018206 0.368E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.041248 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.578534 s ] [ CPU TIME: 2622.189827 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.041248 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 24.578787 s ] [ CPU TIME: 2622.224478 s ] <<<<< .. + +* Energy of state 1 -279.2265966979750 +* S^2 of state 1 0.1820602243681171E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.041306 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.207551 s ] [ CPU TIME: 2690.381971 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.041306 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.214507 s ] [ CPU TIME: 2691.268494 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -279.2265966979750 + +.. >>>>> [ RES MEM : 2.041306 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.217807 s ] [ CPU TIME: 2691.692652 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + +.. >>>>> [ RES MEM : 2.041306 GB ] [ VIRT MEM : 11.998306 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 25.224345 s ] [ CPU TIME: 2692.525465 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) 0.3396855145692825E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.548968 0.420E-03 1.423622 0.375E-02 0.081048 0.865E-04 1.4843 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.099390347841207E-002 + ------- + +.. >>>>> [ RES MEM : 2.059307 GB ] [ VIRT MEM : 12.011765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.149254 s ] [ CPU TIME: 2927.226964 s ] <<<<< .. + +* Number of generators 1280 +* Number of comb teeth 54 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.059307 GB ] [ VIRT MEM : 12.011765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.155538 s ] [ CPU TIME: 2927.672813 s ] <<<<< .. + +* Number of selectors 1280 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6307915288463788 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.22659670 +# PT2 -0.32222807 0.00023481 +# rPT2 -0.29808500 0.00021722 +# +# E+PT2 -279.54882477 0.00023481 +# E+rPT2 -279.52468170 0.00021722 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.820602243681171E-002 + E = -279.226596697975 + Variance = 1.42371867349035 +/- 1.450264882257556E-003 + PT norm = 0.284594278716934 +/- 7.960191607384883E-005 + PT2 = -0.322228072661740 +/- 2.348111004063808E-004 + rPT2 = -0.298085004572993 +/- 2.172177841621565E-004 + E+PT2 = -279.548824770637 +/- 2.348111004063808E-004 + E+rPT2 = -279.524681702548 +/- 2.172177841621565E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.32628684025 + Vee = 306.023759426452 + Vecp = 0.000000000000000E+000 + T = 278.968204300904 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3420 -279.59156502 + -0.3842 -279.59701190 + -0.4315 -279.59140985 + -0.4751 -279.59170636 + -0.5198 -279.59136829 + -0.5746 -279.58353938 + -0.6298 -279.57525300 + =========== =================== + +* Number of unique alpha determinants 669 +* Number of unique beta determinants 670 + +.. >>>>> [ RES MEM : 2.060837 GB ] [ VIRT MEM : 12.011765 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.527007 s ] [ CPU TIME: 2974.809827 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) 0.7246162742376328E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.2265966980 0.018206 0.159E-01 + 1 -279.2790864843 0.015653 0.218E-03 + 2 -279.2796812857 0.015237 0.541E-05 + 3 -279.2796971641 0.015147 0.153E-06 + 4 -279.2796976499 0.015129 0.512E-08 + 5 -279.2796976656 0.015129 0.175E-09 + 6 -279.2796976662 0.015129 0.424E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.052853 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.545426 s ] [ CPU TIME: 2977.168128 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.052853 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 27.545657 s ] [ CPU TIME: 2977.203433 s ] <<<<< .. + +* Energy of state 1 -279.2796976661725 +* S^2 of state 1 0.1512945979184776E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.052883 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.101531 s ] [ CPU TIME: 3042.728811 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.052883 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.107618 s ] [ CPU TIME: 3043.505991 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -279.2796976661725 + +.. >>>>> [ RES MEM : 2.052956 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.111419 s ] [ CPU TIME: 3043.993223 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 66 + +.. >>>>> [ RES MEM : 2.052956 GB ] [ VIRT MEM : 12.012016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 28.116535 s ] [ CPU TIME: 3044.646118 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) 0.5852254182100296E-01 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.551959 0.460E-03 1.282562 0.475E-02 0.064123 0.392E-04 2.3327 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.424078402920234E-002 + ------- + +.. >>>>> [ RES MEM : 2.098454 GB ] [ VIRT MEM : 12.071606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.135645 s ] [ CPU TIME: 3400.652718 s ] <<<<< .. + +* Number of generators 2560 +* Number of comb teeth 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.098454 GB ] [ VIRT MEM : 12.071606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.140638 s ] [ CPU TIME: 3400.665621 s ] <<<<< .. + +* Number of selectors 2560 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.6870632795678352 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.27969767 +# PT2 -0.27260149 0.00027861 +# rPT2 -0.25614644 0.00026179 +# +# E+PT2 -279.55229915 0.00027861 +# E+rPT2 -279.53584411 0.00026179 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 1.512945979184776E-002 + E = -279.279697666173 + Variance = 1.28257131315082 +/- 2.120807882377865E-003 + PT norm = 0.253457657270800 +/- 8.511996049974784E-005 + PT2 = -0.272601487883297 +/- 2.786126163212128E-004 + rPT2 = -0.256146439766414 +/- 2.617947183591189E-004 + E+PT2 = -279.552299154056 +/- 2.786126163212128E-004 + E+rPT2 = -279.535844105939 +/- 2.617947183591189E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.33925680594 + Vee = 305.953208001126 + Vecp = 0.000000000000000E+000 + T = 278.998624723730 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2981 -279.60402026 + -0.3420 -279.59819632 + -0.3842 -279.59892334 + -0.4315 -279.59489124 + -0.4751 -279.59427022 + -0.5198 -279.59352359 + -0.5746 -279.58741480 + =========== =================== + +* Number of unique alpha determinants 1174 +* Number of unique beta determinants 1174 + +.. >>>>> [ RES MEM : 2.103268 GB ] [ VIRT MEM : 12.071606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.547836 s ] [ CPU TIME: 3452.300596 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) 0.1347744092345238E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.2796976662 0.015129 0.135E-01 + 1 -279.3274513356 0.015628 0.186E-03 + 2 -279.3279857884 0.015633 0.515E-05 + 3 -279.3280006287 0.015661 0.167E-06 + 4 -279.3280011219 0.015659 0.540E-08 + 5 -279.3280011390 0.015661 0.211E-09 + 6 -279.3280011396 0.015662 0.768E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.108799 GB ] [ VIRT MEM : 12.071606 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.581349 s ] [ CPU TIME: 3456.590339 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.107655 GB ] [ VIRT MEM : 12.067699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31.581813 s ] [ CPU TIME: 3456.652977 s ] <<<<< .. + +* Energy of state 1 -279.3280011396164 +* S^2 of state 1 0.1566169147378636E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.107834 GB ] [ VIRT MEM : 12.067699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.241869 s ] [ CPU TIME: 3526.388510 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 78 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.107872 GB ] [ VIRT MEM : 12.067699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.247831 s ] [ CPU TIME: 3527.149890 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -279.3280011396164 + +.. >>>>> [ RES MEM : 2.108353 GB ] [ VIRT MEM : 12.067699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.251324 s ] [ CPU TIME: 3527.598265 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 78 + +.. >>>>> [ RES MEM : 2.108353 GB ] [ VIRT MEM : 12.067699 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 32.255573 s ] [ CPU TIME: 3528.140358 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) 0.1076301649212837 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.560485 0.514E-03 1.161823 0.290E-02 0.051294 0.102E-03 4.1654 + 22 -279.559971 0.145E-03 1.161520 0.156E-02 0.051140 0.229E-04 5.1973 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.115310025045022E-002 + ------- + +.. >>>>> [ RES MEM : 2.209240 GB ] [ VIRT MEM : 12.165585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.046802 s ] [ CPU TIME: 4251.546114 s ] <<<<< .. + +* Number of generators 5120 +* Number of comb teeth 78 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.209240 GB ] [ VIRT MEM : 12.165585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.051723 s ] [ CPU TIME: 4251.756540 s ] <<<<< .. + +* Number of selectors 5120 +* pt2_n_tasks_max 1 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7345573438609710 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.32800114 +# PT2 -0.23196685 0.00015280 +# rPT2 -0.22067846 0.00014537 +# +# E+PT2 -279.55996799 0.00015280 +# E+rPT2 -279.54867960 0.00014537 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.566169147378636E-002 + E = -279.328001139616 + Variance = 1.16101114019404 +/- 1.410980510406036E-003 + PT norm = 0.226170511451980 +/- 4.907120204532606E-005 + PT2 = -0.231966850081047 +/- 1.528016189739702E-004 + rPT2 = -0.220678462562474 +/- 1.453657121284838E-004 + E+PT2 = -279.559967989697 +/- 1.528016189739702E-004 + E+rPT2 = -279.548679602179 +/- 1.453657121284838E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.34539680636 + Vee = 305.885579546537 + Vecp = 0.000000000000000E+000 + T = 279.024089705291 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2561 -279.62854087 + -0.2981 -279.61614078 + -0.3420 -279.60815114 + -0.3842 -279.60580013 + -0.4315 -279.60135967 + -0.4751 -279.59963062 + -0.5198 -279.59816759 + =========== =================== + +* Number of unique alpha determinants 2212 +* Number of unique beta determinants 2212 + +.. >>>>> [ RES MEM : 2.210445 GB ] [ VIRT MEM : 12.165585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.369143 s ] [ CPU TIME: 4292.007406 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) 0.2609746530652046E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.3280011396 0.015662 0.117E-01 + 1 -279.3722542274 0.012530 0.156E-03 + 2 -279.3727691500 0.012357 0.603E-05 + 3 -279.3727874523 0.012313 0.300E-06 + 4 -279.3727884338 0.012287 0.140E-07 + 5 -279.3727884807 0.012285 0.693E-09 + 6 -279.3727884830 0.012284 0.382E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.217419 GB ] [ VIRT MEM : 12.175373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.433203 s ] [ CPU TIME: 4300.205750 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.215042 GB ] [ VIRT MEM : 12.170479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 38.433860 s ] [ CPU TIME: 4300.295184 s ] <<<<< .. + +* Energy of state 1 -279.3727884829530 +* S^2 of state 1 0.1228428591502383E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.215363 GB ] [ VIRT MEM : 12.170479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.031594 s ] [ CPU TIME: 4348.895215 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 86 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.210468 GB ] [ VIRT MEM : 12.165585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.038911 s ] [ CPU TIME: 4349.830700 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -279.3727884829530 + +.. >>>>> [ RES MEM : 2.210041 GB ] [ VIRT MEM : 12.161678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.044904 s ] [ CPU TIME: 4350.599615 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 86 + +.. >>>>> [ RES MEM : 2.210041 GB ] [ VIRT MEM : 12.161678 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 39.048394 s ] [ CPU TIME: 4351.047248 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 +* Number of tasks 10536 +* Number of fragmented tasks 296 +* Number of threads for PT2 128 +* Memory (Gb) 0.2059112519025803 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.567235 0.666E-03 1.034320 0.508E-02 0.040160 0.121E-03 4.1368 + 14 -279.567841 0.395E-03 1.040313 0.323E-02 0.040216 0.518E-04 5.3804 + 20 -279.567899 0.267E-03 1.040703 0.225E-02 0.040228 0.379E-04 6.4888 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.024497920479055E-002 + ------- + +.. >>>>> [ RES MEM : 2.442474 GB ] [ VIRT MEM : 12.384792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.080799 s ] [ CPU TIME: 5238.053428 s ] <<<<< .. + +* Number of generators 10240 +* Number of comb teeth 86 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.442474 GB ] [ VIRT MEM : 12.384792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.084095 s ] [ CPU TIME: 5238.215487 s ] <<<<< .. + +* Number of selectors 10240 +* pt2_n_tasks_max 2 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.7774358113085251 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.37278848 +# PT2 -0.19519945 0.00021857 +# rPT2 -0.18764758 0.00021012 +# +# E+PT2 -279.56798793 0.00021857 +# E+rPT2 -279.56043606 0.00021012 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.228428591502383E-002 + E = -279.372788482953 + Variance = 1.04118029551770 +/- 1.859084850247082E-003 + PT norm = 0.200611513141172 +/- 7.489792110531848E-005 + PT2 = -0.195199450252974 +/- 2.185717842555375E-004 + rPT2 = -0.187647577402578 +/- 2.101156829640490E-004 + E+PT2 = -279.567987933206 +/- 2.185717842555375E-004 + E+rPT2 = -279.560436060356 +/- 2.101156829640490E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.38640113115 + Vee = 305.842740093206 + Vecp = 0.000000000000000E+000 + T = 279.063146140074 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2207 -279.62722419 + -0.2561 -279.62784574 + -0.2981 -279.62089721 + -0.3420 -279.61424568 + -0.3842 -279.61116065 + -0.4315 -279.60683876 + -0.4751 -279.60460693 + =========== =================== + +* Number of unique alpha determinants 4235 +* Number of unique beta determinants 4235 + +.. >>>>> [ RES MEM : 2.444645 GB ] [ VIRT MEM : 12.384792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 46.996721 s ] [ CPU TIME: 5301.612510 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) 0.5105932056903839E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.3727884830 0.012284 0.969E-02 + 1 -279.4113012318 0.009436 0.141E-03 + 2 -279.4117744578 0.009364 0.683E-05 + 3 -279.4117938703 0.009378 0.396E-06 + 4 -279.4117951066 0.009370 0.193E-07 + 5 -279.4117951711 0.009369 0.101E-08 + 6 -279.4117951746 0.009369 0.662E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.458107 GB ] [ VIRT MEM : 12.410202 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.121243 s ] [ CPU TIME: 5317.542729 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.450798 GB ] [ VIRT MEM : 12.395050 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47.122648 s ] [ CPU TIME: 5317.727388 s ] <<<<< .. + +* Energy of state 1 -279.4117951745737 +* S^2 of state 1 0.9369072337436623E-02 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.440521 GB ] [ VIRT MEM : 12.388702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.004636 s ] [ CPU TIME: 5399.416912 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 95 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.439575 GB ] [ VIRT MEM : 12.384792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.013517 s ] [ CPU TIME: 5400.552106 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -279.4117951745737 + +.. >>>>> [ RES MEM : 2.443512 GB ] [ VIRT MEM : 12.390800 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.021093 s ] [ CPU TIME: 5401.522390 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 95 + +.. >>>>> [ RES MEM : 2.440163 GB ] [ VIRT MEM : 12.387257 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.024177 s ] [ CPU TIME: 5401.913907 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 +* Number of tasks 21124 +* Number of fragmented tasks 322 +* Number of threads for PT2 128 +* Memory (Gb) 0.4024068996310234 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.575881 0.541E-03 0.934150 0.684E-02 0.031477 0.117E-03 5.4859 + 12 -279.576037 0.486E-03 0.933849 0.332E-02 0.031515 0.795E-04 6.8210 + 18 -279.575829 0.319E-03 0.932305 0.245E-02 0.031480 0.479E-04 8.0212 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.149800924395327E-002 + ------- + +.. >>>>> [ RES MEM : 2.798531 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.732081 s ] [ CPU TIME: 6495.352878 s ] <<<<< .. + +* Number of generators 20480 +* Number of comb teeth 95 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.798531 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 56.734423 s ] [ CPU TIME: 6495.420624 s ] <<<<< .. + +* Number of selectors 20480 +* pt2_n_tasks_max 3 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8135630939567220 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.41179517 +# PT2 -0.16415955 0.00029156 +# rPT2 -0.15914674 0.00028265 +# +# E+PT2 -279.57595472 0.00029156 +# E+rPT2 -279.57094192 0.00028265 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 9.369072337436623E-003 + E = -279.411795174574 + Variance = 0.933306097421957 +/- 2.272404607419809E-003 + PT norm = 0.177476785084566 +/- 1.224019120304724E-004 + PT2 = -0.164159548217312 +/- 2.915570465044112E-004 + rPT2 = -0.159146742646294 +/- 2.826540079491873E-004 + E+PT2 = -279.575954722791 +/- 2.915570465044112E-004 + E+rPT2 = -279.570941917220 +/- 2.826540079491873E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.45878157582 + Vee = 305.829918196421 + Vecp = 0.000000000000000E+000 + T = 279.109341789907 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1876 -279.62960591 + -0.2207 -279.62842759 + -0.2561 -279.62833961 + -0.2981 -279.62365484 + -0.3420 -279.61829123 + -0.3842 -279.61520212 + -0.4315 -279.61121194 + =========== =================== + +* Number of unique alpha determinants 7663 +* Number of unique beta determinants 7663 + +.. >>>>> [ RES MEM : 2.801834 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 57.852580 s ] [ CPU TIME: 6602.716402 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) 0.9773918986320496E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4117951746 0.009369 0.718E-02 + 1 -279.4420000011 0.006494 0.208E-03 + 2 -279.4424507963 0.006376 0.173E-04 + 3 -279.4424896558 0.006392 0.106E-05 + 4 -279.4424930716 0.006392 0.648E-07 + 5 -279.4424932738 0.006393 0.451E-08 + 6 -279.4424932889 0.006393 0.384E-09 + 7 -279.4424932901 0.006393 0.285E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 2.830532 GB ] [ VIRT MEM : 12.777657 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.189801 s ] [ CPU TIME: 6645.871231 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 2.814098 GB ] [ VIRT MEM : 12.747375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.192375 s ] [ CPU TIME: 6646.203616 s ] <<<<< .. + +* Energy of state 1 -279.4424932900758 +* S^2 of state 1 0.6393105576695992E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 2.814514 GB ] [ VIRT MEM : 12.747375 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.760405 s ] [ CPU TIME: 6769.863159 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 2.798286 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.783348 s ] [ CPU TIME: 6772.798088 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -279.4424932900758 + +.. >>>>> [ RES MEM : 2.799202 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.796147 s ] [ CPU TIME: 6774.434066 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 2.799202 GB ] [ VIRT MEM : 12.727352 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 60.798122 s ] [ CPU TIME: 6774.688911 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 +* Number of tasks 47241 +* Number of fragmented tasks 5210 +* Number of threads for PT2 128 +* Memory (Gb) 0.7953978076577186 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.581046 0.500E-03 0.830233 0.372E-02 0.024997 0.988E-04 5.7205 + 7 -279.581604 0.412E-03 0.832921 0.313E-02 0.025115 0.731E-04 7.0509 + 9 -279.581907 0.535E-03 0.835914 0.450E-02 0.025144 0.780E-04 8.4144 + 13 -279.582178 0.531E-03 0.838122 0.482E-02 0.025176 0.604E-04 9.6608 + 16 -279.582010 0.454E-03 0.837348 0.397E-02 0.025138 0.554E-04 10.7068 + 19 -279.581942 0.409E-03 0.836026 0.359E-02 0.025146 0.497E-04 11.7153 + 23 -279.581957 0.425E-03 0.835903 0.360E-02 0.025153 0.524E-04 12.9357 + 27 -279.582073 0.367E-03 0.836376 0.303E-02 0.025177 0.475E-04 14.1533 + 30 -279.582159 0.354E-03 0.837403 0.279E-02 0.025181 0.484E-04 15.5580 + 34 -279.582339 0.339E-03 0.838608 0.263E-02 0.025208 0.474E-04 16.8136 + 38 -279.582360 0.305E-03 0.838727 0.237E-02 0.025211 0.426E-04 17.9209 + 42 -279.582318 0.279E-03 0.838423 0.219E-02 0.025205 0.386E-04 18.9731 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.520387619176235E-002 + ------- + +.. >>>>> [ RES MEM : 3.258282 GB ] [ VIRT MEM : 13.169601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.544805 s ] [ CPU TIME: 9276.220058 s ] <<<<< .. + +* Number of generators 40960 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.258282 GB ] [ VIRT MEM : 13.169601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 80.546612 s ] [ CPU TIME: 9276.289059 s ] <<<<< .. + +* Number of selectors 40960 +* pt2_n_tasks_max 5 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8417290385477580 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.44249329 +# PT2 -0.13979168 0.00026780 +# rPT2 -0.13635501 0.00026121 +# +# E+PT2 -279.58228497 0.00026780 +# E+rPT2 -279.57884830 0.00026121 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.393105576695992E-003 + E = -279.442493290076 + Variance = 0.838016135302567 +/- 2.074269956390059E-003 + PT norm = 0.158757287050902 +/- 1.173686647196234E-004 + PT2 = -0.139791683204430 +/- 2.677950243897437E-004 + rPT2 = -0.136355008453247 +/- 2.612114825243337E-004 + E+PT2 = -279.582284973280 +/- 2.677950243897437E-004 + E+rPT2 = -279.578848298529 +/- 2.612114825243337E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.41951494850 + Vee = 305.753484138363 + Vecp = 0.000000000000000E+000 + T = 279.115811105140 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1591 -279.62614942 + -0.1876 -279.62795048 + -0.2207 -279.62789461 + -0.2561 -279.62800319 + -0.2981 -279.62475749 + -0.3420 -279.62051492 + -0.3842 -279.61773949 + =========== =================== + +* Number of unique alpha determinants 13801 +* Number of unique beta determinants 13801 + +.. >>>>> [ RES MEM : 3.263683 GB ] [ VIRT MEM : 13.169601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 81.291121 s ] [ CPU TIME: 9366.884038 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) 0.1873301938176155 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4424932901 0.006393 0.520E-02 + 1 -279.4662730421 0.005361 0.271E-03 + 2 -279.4666698760 0.005350 0.238E-04 + 3 -279.4667198919 0.005406 0.161E-05 + 4 -279.4667250405 0.005430 0.112E-06 + 5 -279.4667253795 0.005434 0.834E-08 + 6 -279.4667254064 0.005435 0.776E-09 + 7 -279.4667254088 0.005436 0.612E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 3.338997 GB ] [ VIRT MEM : 13.268734 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.171035 s ] [ CPU TIME: 9478.865699 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.306137 GB ] [ VIRT MEM : 13.209156 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.175835 s ] [ CPU TIME: 9479.483548 s ] <<<<< .. + +* Energy of state 1 -279.4667254087724 +* S^2 of state 1 0.5435915015959424E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 3.267361 GB ] [ VIRT MEM : 13.169601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.392555 s ] [ CPU TIME: 9570.375390 s ] <<<<< .. + +* Number of generators 81918 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 3.267361 GB ] [ VIRT MEM : 13.169601 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.420011 s ] [ CPU TIME: 9573.889204 s ] <<<<< .. + +* Number of selectors 81918 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -279.4667254087724 + +.. >>>>> [ RES MEM : 3.282604 GB ] [ VIRT MEM : 13.183125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.455940 s ] [ CPU TIME: 9578.475662 s ] <<<<< .. + +* Number of generators 81918 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 3.282604 GB ] [ VIRT MEM : 13.183125 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 83.458071 s ] [ CPU TIME: 9578.748932 s ] <<<<< .. + +* Number of selectors 81918 +* pt2_n_tasks_max 9 +* Number of tasks 96718 +* Number of fragmented tasks 6308 +* Number of threads for PT2 128 +* Memory (Gb) 1.581379256621003 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.587130 0.244E-02 0.752478 0.213E-01 0.020635 0.263E-03 8.7798 + 4 -279.586493 0.177E-02 0.748083 0.151E-01 0.020554 0.199E-03 10.5044 + 5 -279.586909 0.143E-02 0.751482 0.124E-01 0.020597 0.157E-03 11.6519 + 6 -279.586848 0.115E-02 0.750345 0.100E-01 0.020609 0.128E-03 12.9646 + 7 -279.587464 0.116E-02 0.754160 0.929E-02 0.020721 0.159E-03 14.1365 + 8 -279.587709 0.102E-02 0.755935 0.792E-02 0.020757 0.142E-03 15.4958 + 10 -279.588247 0.873E-03 0.760769 0.694E-02 0.020819 0.119E-03 17.1113 + 12 -279.587807 0.774E-03 0.756447 0.629E-02 0.020782 0.102E-03 18.3687 + 14 -279.587790 0.675E-03 0.756903 0.534E-02 0.020765 0.947E-04 19.7450 + 18 -279.587976 0.580E-03 0.757963 0.451E-02 0.020798 0.812E-04 21.3453 + 20 -279.587826 0.519E-03 0.756618 0.405E-02 0.020781 0.730E-04 23.3392 + 24 -279.587767 0.429E-03 0.755709 0.338E-02 0.020783 0.605E-04 25.0765 + 27 -279.587772 0.413E-03 0.755996 0.333E-02 0.020779 0.573E-04 26.6247 + 29 -279.587616 0.400E-03 0.754830 0.323E-02 0.020758 0.551E-04 28.0546 + 31 -279.587595 0.397E-03 0.755128 0.313E-02 0.020747 0.565E-04 29.2092 + 33 -279.587359 0.398E-03 0.753017 0.311E-02 0.020722 0.560E-04 30.5197 + 35 -279.587407 0.392E-03 0.753331 0.308E-02 0.020729 0.543E-04 31.6964 + 39 -279.587400 0.384E-03 0.753549 0.306E-02 0.020724 0.523E-04 32.9997 + 41 -279.587405 0.362E-03 0.753596 0.286E-02 0.020725 0.494E-04 34.0822 + 43 -279.587476 0.360E-03 0.754160 0.280E-02 0.020734 0.502E-04 35.2837 + 47 -279.587574 0.337E-03 0.755119 0.270E-02 0.020742 0.451E-04 36.6466 + 50 -279.587583 0.316E-03 0.755097 0.255E-02 0.020747 0.421E-04 37.8101 + 53 -279.587656 0.305E-03 0.755896 0.249E-02 0.020753 0.402E-04 38.8123 + 56 -279.587696 0.295E-03 0.756216 0.237E-02 0.020759 0.396E-04 39.8671 + 61 -279.587722 0.277E-03 0.756416 0.221E-02 0.020761 0.374E-04 40.8910 + 65 -279.587738 0.274E-03 0.756846 0.217E-02 0.020759 0.372E-04 42.1157 + 69 -279.587737 0.265E-03 0.756839 0.212E-02 0.020758 0.356E-04 43.2553 + 74 -279.587742 0.250E-03 0.756788 0.200E-02 0.020760 0.336E-04 44.5758 + 78 -279.587643 0.244E-03 0.755959 0.195E-02 0.020748 0.328E-04 45.6307 + 82 -279.587647 0.237E-03 0.756010 0.191E-02 0.020747 0.317E-04 46.9396 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 2.073960179393328E-002 + ------- + +.. >>>>> [ RES MEM : 4.484909 GB ] [ VIRT MEM : 14.470486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.523515 s ] [ CPU TIME: 15690.953707 s ] <<<<< .. + +* Number of generators 81918 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.484909 GB ] [ VIRT MEM : 14.470486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 131.526446 s ] [ CPU TIME: 15691.064705 s ] <<<<< .. + +* Number of selectors 81918 +* pt2_n_tasks_max 9 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8635726958048400 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.46672541 +# PT2 -0.12084663 0.00023993 +# rPT2 -0.11839124 0.00023505 +# +# E+PT2 -279.58757204 0.00023993 +# E+rPT2 -279.58511665 0.00023505 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 5.435915015959424E-003 + E = -279.466725408772 + Variance = 0.755320419877868 +/- 1.919357903393517E-003 + PT norm = 0.144012505685907 +/- 1.114445645578123E-004 + PT2 = -0.120846627662674 +/- 2.399277018249336E-004 + rPT2 = -0.118391240479244 +/- 2.350528003452248E-004 + E+PT2 = -279.587572036435 +/- 2.399277018249336E-004 + E+rPT2 = -279.585116649252 +/- 2.350528003452248E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.41821837908 + Vee = 305.699921119359 + Vecp = 0.000000000000000E+000 + T = 279.143845436032 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1364 -279.62642857 + -0.1591 -279.62628070 + -0.1876 -279.62736130 + -0.2207 -279.62752486 + -0.2561 -279.62770525 + -0.2981 -279.62530806 + -0.3420 -279.62187475 + =========== =================== + +* Number of unique alpha determinants 24272 +* Number of unique beta determinants 24271 + +.. >>>>> [ RES MEM : 4.498692 GB ] [ VIRT MEM : 14.470486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 149.815826 s ] [ CPU TIME: 15816.478921 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) 0.3570378758013248 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4667254088 0.005436 0.397E-02 + 1 -279.4861566892 0.004976 0.290E-03 + 2 -279.4865145623 0.004975 0.192E-04 + 3 -279.4865614579 0.005045 0.173E-05 + 4 -279.4865672651 0.005077 0.150E-06 + 5 -279.4865677326 0.005083 0.138E-07 + 6 -279.4865677737 0.005085 0.145E-08 + 7 -279.4865677780 0.005086 0.131E-09 + 8 -279.4865677784 0.005087 0.123E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 4.652729 GB ] [ VIRT MEM : 14.667274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 302.506455 s ] [ CPU TIME: 16254.005512 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.579464 GB ] [ VIRT MEM : 14.549103 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 302.516657 s ] [ CPU TIME: 16255.313902 s ] <<<<< .. + +* Energy of state 1 -279.4865677784226 +* S^2 of state 1 0.5086635194773493E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.494553 GB ] [ VIRT MEM : 14.470486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 306.246767 s ] [ CPU TIME: 16390.543156 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.497562 GB ] [ VIRT MEM : 14.470486 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 306.340730 s ] [ CPU TIME: 16402.568077 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -279.4865677784226 + +.. >>>>> [ RES MEM : 4.519928 GB ] [ VIRT MEM : 14.491001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 306.423488 s ] [ CPU TIME: 16413.161114 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.519928 GB ] [ VIRT MEM : 14.491001 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 306.426000 s ] [ CPU TIME: 16413.483194 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 +* Number of tasks 190354 +* Number of fragmented tasks 7226 +* Number of threads for PT2 128 +* Memory (Gb) 3.153342361748218 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.591955 0.226E-02 0.679708 0.175E-01 0.017420 0.332E-03 31.6511 + 4 -279.591704 0.156E-02 0.676218 0.124E-01 0.017403 0.223E-03 36.3915 + 5 -279.591005 0.138E-02 0.672906 0.963E-02 0.017263 0.223E-03 41.0550 + 6 -279.590998 0.112E-02 0.673472 0.796E-02 0.017261 0.182E-03 45.1708 + 7 -279.591322 0.103E-02 0.675376 0.734E-02 0.017310 0.160E-03 48.6783 + 8 -279.591235 0.935E-03 0.674500 0.703E-02 0.017302 0.138E-03 52.7874 + 9 -279.591407 0.813E-03 0.675451 0.620E-02 0.017333 0.120E-03 56.8266 + 10 -279.591262 0.744E-03 0.674025 0.574E-02 0.017320 0.108E-03 57.9948 + 11 -279.591651 0.781E-03 0.677041 0.626E-02 0.017370 0.105E-03 59.2163 + 12 -279.592058 0.822E-03 0.680689 0.637E-02 0.017415 0.117E-03 61.5659 + 13 -279.592082 0.749E-03 0.680986 0.573E-02 0.017418 0.109E-03 63.1422 + 14 -279.592223 0.706E-03 0.681886 0.559E-02 0.017441 0.997E-04 65.4647 + 15 -279.592223 0.662E-03 0.682325 0.521E-02 0.017435 0.949E-04 67.5714 + 17 -279.592167 0.559E-03 0.681866 0.443E-02 0.017423 0.809E-04 68.8348 + 18 -279.592384 0.571E-03 0.683928 0.467E-02 0.017445 0.792E-04 71.0246 + 19 -279.592151 0.589E-03 0.682194 0.475E-02 0.017413 0.814E-04 73.6088 + 20 -279.592175 0.566E-03 0.682280 0.449E-02 0.017418 0.785E-04 76.0695 + 22 -279.592436 0.557E-03 0.684354 0.451E-02 0.017450 0.750E-04 78.0369 + 23 -279.592350 0.539E-03 0.683948 0.433E-02 0.017434 0.733E-04 79.3367 + 25 -279.592188 0.481E-03 0.682483 0.377E-02 0.017415 0.674E-04 81.3273 + 26 -279.592219 0.463E-03 0.682838 0.364E-02 0.017418 0.648E-04 82.4863 + 27 -279.592122 0.464E-03 0.682130 0.373E-02 0.017406 0.634E-04 85.2152 + 28 -279.592141 0.448E-03 0.682605 0.363E-02 0.017402 0.612E-04 87.4018 + 29 -279.592145 0.425E-03 0.682691 0.346E-02 0.017403 0.578E-04 89.4244 + 30 -279.592319 0.434E-03 0.684455 0.361E-02 0.017418 0.579E-04 91.4368 + 31 -279.592294 0.422E-03 0.684001 0.346E-02 0.017420 0.571E-04 92.7660 + 32 -279.592325 0.408E-03 0.684096 0.337E-02 0.017428 0.545E-04 94.7413 + 34 -279.592166 0.405E-03 0.682905 0.334E-02 0.017406 0.542E-04 98.0027 + 36 -279.592228 0.414E-03 0.683435 0.335E-02 0.017413 0.562E-04 99.7952 + 38 -279.592109 0.416E-03 0.682236 0.342E-02 0.017405 0.556E-04 101.6450 + 39 -279.592163 0.409E-03 0.682597 0.335E-02 0.017414 0.548E-04 102.7081 + 41 -279.592274 0.396E-03 0.683636 0.324E-02 0.017426 0.529E-04 105.0112 + 42 -279.592221 0.390E-03 0.683172 0.320E-02 0.017420 0.519E-04 106.4059 + 43 -279.592146 0.389E-03 0.682509 0.319E-02 0.017411 0.515E-04 108.9865 + 45 -279.592138 0.371E-03 0.682555 0.309E-02 0.017408 0.480E-04 110.0231 + 47 -279.592173 0.362E-03 0.683087 0.299E-02 0.017408 0.478E-04 111.9685 + 49 -279.592252 0.351E-03 0.684047 0.289E-02 0.017410 0.459E-04 114.0191 + 51 -279.592212 0.341E-03 0.683480 0.282E-02 0.017410 0.444E-04 115.8767 + 53 -279.592206 0.329E-03 0.683315 0.272E-02 0.017411 0.429E-04 117.5612 + 55 -279.592251 0.320E-03 0.683685 0.263E-02 0.017417 0.419E-04 119.3264 + 58 -279.592118 0.305E-03 0.682686 0.249E-02 0.017398 0.401E-04 120.7056 + 61 -279.592127 0.295E-03 0.682739 0.241E-02 0.017401 0.392E-04 122.3857 + 63 -279.592165 0.290E-03 0.683142 0.236E-02 0.017403 0.382E-04 124.1619 + 65 -279.592145 0.284E-03 0.683015 0.231E-02 0.017400 0.375E-04 125.2603 + 68 -279.592151 0.275E-03 0.683041 0.224E-02 0.017401 0.362E-04 126.6172 + 71 -279.592173 0.263E-03 0.683197 0.212E-02 0.017404 0.352E-04 128.8291 + 74 -279.592213 0.255E-03 0.683555 0.205E-02 0.017408 0.341E-04 130.8468 + 76 -279.592202 0.250E-03 0.683521 0.200E-02 0.017406 0.339E-04 131.9516 + 77 -279.592204 0.247E-03 0.683582 0.197E-02 0.017405 0.334E-04 133.0224 + 80 -279.592252 0.241E-03 0.683965 0.192E-02 0.017411 0.327E-04 135.9965 + 84 -279.592287 0.230E-03 0.684263 0.184E-02 0.017415 0.312E-04 137.3892 + 86 -279.592237 0.228E-03 0.683808 0.182E-02 0.017409 0.307E-04 138.7643 + 87 -279.592229 0.225E-03 0.683715 0.180E-02 0.017409 0.303E-04 139.8794 + 89 -279.592235 0.230E-03 0.683791 0.184E-02 0.017409 0.310E-04 141.3535 + 92 -279.592257 0.228E-03 0.683982 0.183E-02 0.017412 0.304E-04 142.7742 + 93 -279.592248 0.225E-03 0.683982 0.181E-02 0.017410 0.302E-04 144.1489 + 97 -279.592267 0.219E-03 0.684269 0.176E-02 0.017410 0.292E-04 145.5291 + 98 -279.592232 0.220E-03 0.684001 0.177E-02 0.017405 0.293E-04 146.6818 + 103 -279.592254 0.213E-03 0.684266 0.172E-02 0.017406 0.283E-04 148.6282 + 105 -279.592218 0.209E-03 0.683974 0.169E-02 0.017402 0.277E-04 150.3622 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.741300462504815E-002 + ------- + +.. >>>>> [ RES MEM : 5.371349 GB ] [ VIRT MEM : 15.372360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 458.757392 s ] [ CPU TIME: 35806.694886 s ] <<<<< .. + +* Number of generators 163840 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.371349 GB ] [ VIRT MEM : 15.372360 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 458.760557 s ] [ CPU TIME: 35806.697933 s ] <<<<< .. + +* Number of selectors 163840 +* pt2_n_tasks_max 17 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8809802223333640 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.48656778 +# PT2 -0.10573453 0.00020598 +# rPT2 -0.10392489 0.00020245 +# +# E+PT2 -279.59230231 0.00020598 +# E+rPT2 -279.59049267 0.00020245 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 5.086635194773493E-003 + E = -279.486567778423 + Variance = 0.684618756283648 +/- 1.659591491401999E-003 + PT norm = 0.131958344279731 +/- 1.034638019277104E-004 + PT2 = -0.105734533779411 +/- 2.059791813136987E-004 + rPT2 = -0.103924889203060 +/- 2.024538514618350E-004 + E+PT2 = -279.592302312202 +/- 2.059791813136987E-004 + E+rPT2 = -279.590492667626 +/- 2.024538514618350E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.41840216822 + Vee = 305.655370582867 + Vecp = 0.000000000000000E+000 + T = 279.168737392013 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1184 -279.62911347 + -0.1364 -279.62769942 + -0.1591 -279.62705348 + -0.1876 -279.62752882 + -0.2207 -279.62760031 + -0.2561 -279.62772169 + -0.2981 -279.62580904 + =========== =================== + +* Number of unique alpha determinants 42064 +* Number of unique beta determinants 42061 + +.. >>>>> [ RES MEM : 4.856285 GB ] [ VIRT MEM : 14.742409 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 502.636450 s ] [ CPU TIME: 36053.542646 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) 0.6799190975725651 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.4865677784 0.005087 0.324E-02 + 1 -279.5033297385 0.004834 0.296E-03 + 2 -279.5036520699 0.004869 0.195E-04 + 3 -279.5037011164 0.004924 0.172E-05 + 4 -279.5037070589 0.004945 0.207E-06 + 5 -279.5037077297 0.004948 0.198E-07 + 6 -279.5037077996 0.004948 0.233E-08 + 7 -279.5037078075 0.004949 0.258E-09 + 8 -279.5037078083 0.004949 0.273E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.149418 GB ] [ VIRT MEM : 15.130600 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 883.452076 s ] [ CPU TIME: 36763.937456 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.846649 GB ] [ VIRT MEM : 14.738499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 883.485406 s ] [ CPU TIME: 36768.202928 s ] <<<<< .. + +* Energy of state 1 -279.5037078083299 +* S^2 of state 1 0.4948723539722314E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.839104 GB ] [ VIRT MEM : 14.738499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 887.424024 s ] [ CPU TIME: 36892.500570 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.846127 GB ] [ VIRT MEM : 14.738499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 887.662839 s ] [ CPU TIME: 36923.068137 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -279.5037078083299 + +.. >>>>> [ RES MEM : 4.889183 GB ] [ VIRT MEM : 14.778545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 887.794474 s ] [ CPU TIME: 36939.907005 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.890221 GB ] [ VIRT MEM : 14.778545 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 887.812027 s ] [ CPU TIME: 36942.152579 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 +* Number of tasks 369868 +* Number of fragmented tasks 7964 +* Number of threads for PT2 128 +* Memory (Gb) 6.297268433868885 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.597396 0.532E-02 0.629217 0.371E-01 0.014788 0.818E-03 71.6423 + 4 -279.597751 0.360E-02 0.629315 0.253E-01 0.014895 0.552E-03 82.8550 + 5 -279.597335 0.271E-02 0.625585 0.188E-01 0.014856 0.422E-03 92.8983 + 6 -279.596465 0.235E-02 0.618722 0.164E-01 0.014744 0.361E-03 101.9103 + 7 -279.596020 0.203E-02 0.614894 0.144E-01 0.014695 0.307E-03 108.7236 + 8 -279.596621 0.183E-02 0.619574 0.130E-01 0.014776 0.278E-03 117.6320 + 9 -279.596622 0.161E-02 0.619902 0.115E-01 0.014773 0.243E-03 125.3676 + 10 -279.596472 0.141E-02 0.618221 0.102E-01 0.014765 0.213E-03 127.6783 + 11 -279.596093 0.134E-02 0.615422 0.977E-02 0.014712 0.197E-03 129.7473 + 12 -279.595656 0.130E-02 0.612337 0.966E-02 0.014645 0.186E-03 134.8642 + 13 -279.595884 0.124E-02 0.614574 0.963E-02 0.014663 0.170E-03 137.4431 + 14 -279.595712 0.115E-02 0.613551 0.889E-02 0.014634 0.160E-03 142.7684 + 15 -279.596050 0.112E-02 0.616334 0.889E-02 0.014678 0.150E-03 147.0682 + 17 -279.596507 0.108E-02 0.620296 0.871E-02 0.014731 0.141E-03 149.6430 + 18 -279.596656 0.103E-02 0.621656 0.832E-02 0.014747 0.134E-03 153.1396 + 19 -279.596680 0.973E-03 0.622156 0.788E-02 0.014745 0.126E-03 159.2393 + 20 -279.596683 0.917E-03 0.622339 0.742E-02 0.014743 0.119E-03 165.0953 + 21 -279.596747 0.874E-03 0.623209 0.711E-02 0.014745 0.113E-03 166.3360 + 22 -279.596824 0.836E-03 0.623630 0.679E-02 0.014760 0.109E-03 168.2495 + 23 -279.596794 0.807E-03 0.623346 0.657E-02 0.014756 0.105E-03 170.2012 + 24 -279.596579 0.803E-03 0.621410 0.659E-02 0.014734 0.103E-03 172.9268 + 25 -279.596770 0.804E-03 0.623132 0.675E-02 0.014758 0.101E-03 175.2126 + 26 -279.596617 0.788E-03 0.622010 0.658E-02 0.014734 0.100E-03 176.6410 + 27 -279.596771 0.774E-03 0.623255 0.646E-02 0.014752 0.978E-04 181.9804 + 28 -279.596766 0.754E-03 0.622930 0.631E-02 0.014758 0.953E-04 187.0567 + 29 -279.596765 0.720E-03 0.622635 0.606E-02 0.014763 0.907E-04 190.8086 + 30 -279.596932 0.709E-03 0.623511 0.579E-02 0.014792 0.930E-04 195.1509 + 31 -279.596919 0.688E-03 0.623862 0.560E-02 0.014781 0.908E-04 196.6122 + 32 -279.596754 0.687E-03 0.622508 0.559E-02 0.014761 0.902E-04 200.2412 + 33 -279.596881 0.678E-03 0.623112 0.545E-02 0.014786 0.910E-04 202.0393 + 34 -279.596881 0.651E-03 0.623279 0.527E-02 0.014782 0.868E-04 205.7257 + 35 -279.596930 0.634E-03 0.623667 0.513E-02 0.014789 0.845E-04 207.8524 + 36 -279.596854 0.621E-03 0.623116 0.501E-02 0.014779 0.830E-04 210.0184 + 37 -279.596868 0.604E-03 0.623446 0.488E-02 0.014778 0.807E-04 211.3626 + 38 -279.596927 0.589E-03 0.624045 0.471E-02 0.014782 0.789E-04 212.4632 + 39 -279.596962 0.574E-03 0.624100 0.459E-02 0.014791 0.775E-04 214.3404 + 40 -279.596914 0.562E-03 0.623670 0.449E-02 0.014786 0.757E-04 216.4667 + 41 -279.596975 0.551E-03 0.624285 0.443E-02 0.014791 0.741E-04 219.4238 + 42 -279.596869 0.548E-03 0.623347 0.443E-02 0.014779 0.733E-04 223.6106 + 43 -279.596858 0.535E-03 0.623211 0.432E-02 0.014779 0.716E-04 225.5515 + 45 -279.596756 0.511E-03 0.622464 0.407E-02 0.014766 0.695E-04 228.7573 + 47 -279.596824 0.497E-03 0.623131 0.394E-02 0.014773 0.681E-04 232.1318 + 49 -279.596820 0.486E-03 0.622753 0.384E-02 0.014780 0.664E-04 235.1632 + 50 -279.596833 0.476E-03 0.623055 0.378E-02 0.014779 0.651E-04 237.2010 + 51 -279.596815 0.467E-03 0.622879 0.371E-02 0.014777 0.638E-04 238.6940 + 52 -279.596780 0.455E-03 0.622701 0.364E-02 0.014770 0.612E-04 240.3271 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0.286E-02 0.014777 0.478E-04 264.5875 + 74 -279.596852 0.346E-03 0.622933 0.278E-02 0.014785 0.469E-04 266.3033 + 76 -279.596788 0.342E-03 0.622193 0.274E-02 0.014781 0.463E-04 267.9057 + 77 -279.596786 0.337E-03 0.622051 0.271E-02 0.014783 0.457E-04 270.1752 + 78 -279.596739 0.336E-03 0.621725 0.270E-02 0.014776 0.457E-04 271.7413 + 80 -279.596670 0.327E-03 0.621163 0.264E-02 0.014768 0.440E-04 274.2073 + 82 -279.596606 0.323E-03 0.620724 0.261E-02 0.014759 0.436E-04 276.2441 + 83 -279.596609 0.319E-03 0.620733 0.257E-02 0.014759 0.430E-04 277.4033 + 85 -279.596626 0.316E-03 0.620861 0.253E-02 0.014762 0.426E-04 279.8408 + 86 -279.596619 0.312E-03 0.620830 0.250E-02 0.014761 0.421E-04 281.4774 + 87 -279.596623 0.308E-03 0.620835 0.247E-02 0.014762 0.416E-04 283.2846 + 89 -279.596644 0.302E-03 0.620978 0.242E-02 0.014765 0.407E-04 284.6453 + 91 -279.596602 0.297E-03 0.620643 0.237E-02 0.014760 0.403E-04 287.1761 + 92 -279.596638 0.296E-03 0.620860 0.235E-02 0.014766 0.403E-04 288.4726 + 93 -279.596629 0.293E-03 0.620761 0.233E-02 0.014765 0.399E-04 289.5464 + 95 -279.596567 0.290E-03 0.620187 0.232E-02 0.014758 0.394E-04 290.8351 + 96 -279.596611 0.289E-03 0.620593 0.231E-02 0.014763 0.390E-04 292.4053 + 98 -279.596592 0.289E-03 0.620517 0.231E-02 0.014759 0.390E-04 294.6606 + 100 -279.596563 0.288E-03 0.620303 0.231E-02 0.014755 0.387E-04 295.8491 + 103 -279.596544 0.281E-03 0.620178 0.225E-02 0.014752 0.378E-04 298.5841 + 104 -279.596496 0.283E-03 0.619856 0.225E-02 0.014744 0.382E-04 299.9082 + 105 -279.596519 0.281E-03 0.620020 0.223E-02 0.014748 0.380E-04 301.4105 + 107 -279.596493 0.283E-03 0.619824 0.226E-02 0.014745 0.381E-04 302.6616 + 110 -279.596518 0.278E-03 0.619952 0.221E-02 0.014749 0.374E-04 304.8356 + 111 -279.596515 0.275E-03 0.619920 0.218E-02 0.014749 0.370E-04 306.6078 + 113 -279.596581 0.274E-03 0.620466 0.218E-02 0.014757 0.369E-04 307.8813 + 115 -279.596559 0.270E-03 0.620321 0.215E-02 0.014754 0.364E-04 309.7876 + 118 -279.596564 0.267E-03 0.620372 0.214E-02 0.014755 0.357E-04 312.6644 + 120 -279.596621 0.266E-03 0.620868 0.214E-02 0.014762 0.355E-04 314.2628 + 122 -279.596606 0.264E-03 0.620732 0.213E-02 0.014760 0.350E-04 315.9217 + 123 -279.596604 0.257E-03 0.620728 0.209E-02 0.014760 0.337E-04 317.6769 + 124 -279.596623 0.256E-03 0.620844 0.208E-02 0.014763 0.336E-04 319.0553 + 125 -279.596642 0.254E-03 0.620945 0.207E-02 0.014766 0.335E-04 320.7448 + 126 -279.596629 0.252E-03 0.620788 0.205E-02 0.014765 0.332E-04 323.5242 + 128 -279.596609 0.250E-03 0.620637 0.203E-02 0.014763 0.329E-04 324.7271 + 131 -279.596670 0.250E-03 0.621196 0.203E-02 0.014769 0.328E-04 326.9924 + 134 -279.596600 0.249E-03 0.620493 0.202E-02 0.014763 0.326E-04 328.9551 + 136 -279.596565 0.247E-03 0.620173 0.201E-02 0.014760 0.323E-04 330.8784 + 137 -279.596570 0.245E-03 0.620251 0.200E-02 0.014759 0.321E-04 332.4946 + 139 -279.596573 0.242E-03 0.620221 0.197E-02 0.014761 0.317E-04 334.4864 + 141 -279.596543 0.238E-03 0.619984 0.194E-02 0.014757 0.313E-04 335.6460 + 142 -279.596542 0.236E-03 0.619965 0.192E-02 0.014757 0.311E-04 337.2443 + 143 -279.596543 0.235E-03 0.619934 0.191E-02 0.014758 0.309E-04 338.4584 + 145 -279.596585 0.234E-03 0.620284 0.190E-02 0.014763 0.307E-04 339.7191 + 146 -279.596581 0.232E-03 0.620230 0.189E-02 0.014763 0.305E-04 340.7377 + 147 -279.596561 0.231E-03 0.620100 0.188E-02 0.014760 0.305E-04 342.0538 + 148 -279.596538 0.231E-03 0.619876 0.188E-02 0.014757 0.304E-04 343.0791 + 149 -279.596516 0.232E-03 0.619711 0.189E-02 0.014754 0.304E-04 344.3543 + 151 -279.596506 0.229E-03 0.619671 0.186E-02 0.014752 0.301E-04 345.6972 + 152 -279.596499 0.228E-03 0.619637 0.185E-02 0.014751 0.299E-04 347.8036 + 153 -279.596493 0.226E-03 0.619602 0.184E-02 0.014750 0.297E-04 348.8666 + 154 -279.596476 0.225E-03 0.619470 0.183E-02 0.014748 0.296E-04 350.0393 + 155 -279.596498 0.225E-03 0.619675 0.183E-02 0.014750 0.295E-04 352.2635 + 157 -279.596513 0.223E-03 0.619825 0.182E-02 0.014752 0.294E-04 353.9559 + 159 -279.596545 0.219E-03 0.619966 0.177E-02 0.014758 0.290E-04 357.9556 + 163 -279.596579 0.215E-03 0.620247 0.174E-02 0.014762 0.284E-04 359.4031 + 165 -279.596570 0.213E-03 0.620185 0.173E-02 0.014761 0.281E-04 361.2668 + 168 -279.596475 0.214E-03 0.619458 0.174E-02 0.014748 0.280E-04 362.8711 + 170 -279.596496 0.214E-03 0.619610 0.175E-02 0.014751 0.280E-04 365.5566 + 171 -279.596494 0.213E-03 0.619621 0.174E-02 0.014750 0.278E-04 366.6115 + 172 -279.596473 0.213E-03 0.619464 0.173E-02 0.014747 0.278E-04 368.5239 + 174 -279.596494 0.217E-03 0.619659 0.177E-02 0.014749 0.283E-04 369.6459 + 175 -279.596448 0.220E-03 0.619242 0.180E-02 0.014744 0.285E-04 370.9272 + 176 -279.596461 0.219E-03 0.619327 0.179E-02 0.014746 0.285E-04 372.1453 + 177 -279.596463 0.218E-03 0.619307 0.178E-02 0.014747 0.283E-04 373.3344 + 181 -279.596443 0.213E-03 0.619152 0.174E-02 0.014744 0.278E-04 375.1599 + 183 -279.596436 0.211E-03 0.619081 0.173E-02 0.014744 0.275E-04 376.7376 + 186 -279.596432 0.210E-03 0.618945 0.172E-02 0.014745 0.273E-04 378.4624 + 189 -279.596418 0.209E-03 0.618795 0.171E-02 0.014744 0.272E-04 380.6325 + 191 -279.596445 0.209E-03 0.619016 0.171E-02 0.014747 0.271E-04 383.3695 + 193 -279.596454 0.208E-03 0.619074 0.170E-02 0.014749 0.270E-04 384.6362 + 194 -279.596476 0.208E-03 0.619217 0.171E-02 0.014752 0.270E-04 385.7880 + 195 -279.596479 0.207E-03 0.619252 0.170E-02 0.014752 0.269E-04 387.9910 + 199 -279.596530 0.206E-03 0.619633 0.168E-02 0.014759 0.267E-04 389.1089 + 201 -279.596520 0.204E-03 0.619540 0.167E-02 0.014758 0.264E-04 390.7599 + 203 -279.596522 0.203E-03 0.619538 0.166E-02 0.014759 0.264E-04 392.3375 + 207 -279.596558 0.198E-03 0.619911 0.162E-02 0.014762 0.257E-04 394.9011 + 213 -279.596572 0.194E-03 0.619947 0.158E-02 0.014765 0.252E-04 396.9446 + 215 -279.596601 0.193E-03 0.620143 0.157E-02 0.014769 0.252E-04 398.9523 + 216 -279.596597 0.192E-03 0.620115 0.157E-02 0.014768 0.250E-04 400.9943 + 218 -279.596629 0.190E-03 0.620371 0.155E-02 0.014772 0.248E-04 402.8314 + 221 -279.596596 0.190E-03 0.620144 0.155E-02 0.014768 0.248E-04 404.6121 + 224 -279.596614 0.190E-03 0.620285 0.155E-02 0.014770 0.247E-04 405.6670 + 226 -279.596608 0.188E-03 0.620209 0.153E-02 0.014770 0.245E-04 407.3464 + 228 -279.596617 0.187E-03 0.620294 0.153E-02 0.014770 0.244E-04 408.7595 + 230 -279.596555 0.184E-03 0.619771 0.151E-02 0.014763 0.237E-04 410.3934 + 231 -279.596555 0.183E-03 0.619772 0.150E-02 0.014763 0.236E-04 411.7724 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.476317117509402E-002 + ------- + +.. >>>>> [ RES MEM : 4.598904 GB ] [ VIRT MEM : 14.442749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1301.788635 s ] [ CPU TIME: 89695.514277 s ] <<<<< .. + +* Number of generators 327680 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.598904 GB ] [ VIRT MEM : 14.442749 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1301.795040 s ] [ CPU TIME: 89695.520558 s ] <<<<< .. + +* Number of selectors 327680 +* pt2_n_tasks_max 33 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.8957763410773915 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.50370781 +# PT2 -0.09284714 0.00018275 +# rPT2 -0.09149636 0.00018009 +# +# E+PT2 -279.59655495 0.00018275 +# E+rPT2 -279.59520417 0.00018009 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 4.948723539722314E-003 + E = -279.503707808330 + Variance = 0.619772199909025 +/- 1.501256857967092E-003 + PT norm = 0.121503790784872 +/- 9.730133423474037E-005 + PT2 = -9.284714046430681E-002 +/- 1.827470518619686E-004 + rPT2 = -9.149636398095724E-002 +/- 1.800883763354832E-004 + E+PT2 = -279.596554948794 +/- 1.827470518619686E-004 + E+rPT2 = -279.595204172311 +/- 1.800883763354832E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.41204892398 + Vee = 305.610403152166 + Vecp = 0.000000000000000E+000 + T = 279.190211548564 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1039 -279.62988935 + -0.1184 -279.62949550 + -0.1364 -279.62845885 + -0.1591 -279.62773143 + -0.1876 -279.62786824 + -0.2207 -279.62783239 + -0.2561 -279.62787866 + =========== =================== + +* Number of unique alpha determinants 72579 +* Number of unique beta determinants 72582 + +.. >>>>> [ RES MEM : 4.821442 GB ] [ VIRT MEM : 14.658607 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1414.108517 s ] [ CPU TIME: 89989.718075 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) 1.299090441316366 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5037078083 0.004949 0.276E-02 + 1 -279.5189028306 0.004692 0.206E-03 + 2 -279.5191758063 0.004745 0.129E-04 + 3 -279.5192114043 0.004781 0.144E-05 + 4 -279.5192161055 0.004787 0.216E-06 + 5 -279.5192168179 0.004784 0.295E-07 + 6 -279.5192169214 0.004781 0.467E-08 + 7 -279.5192169364 0.004781 0.747E-09 + 8 -279.5192169388 0.004781 0.113E-09 + 9 -279.5192169391 0.004780 0.181E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 5.448380 GB ] [ VIRT MEM : 15.433502 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2522.610560 s ] [ CPU TIME: 91769.017516 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.813580 GB ] [ VIRT MEM : 14.650776 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2522.667579 s ] [ CPU TIME: 91776.316294 s ] <<<<< .. + +* Energy of state 1 -279.5192169391399 +* S^2 of state 1 0.4780329375233565E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.798016 GB ] [ VIRT MEM : 14.646866 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2531.989076 s ] [ CPU TIME: 91983.256740 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.764435 GB ] [ VIRT MEM : 14.598972 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2532.381643 s ] [ CPU TIME: 92030.020731 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -279.5192169391399 + +.. >>>>> [ RES MEM : 4.842674 GB ] [ VIRT MEM : 14.678082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2532.587455 s ] [ CPU TIME: 92056.362615 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.842674 GB ] [ VIRT MEM : 14.678082 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2532.595757 s ] [ CPU TIME: 92057.425076 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 +* Number of tasks 738079 +* Number of fragmented tasks 8743 +* Number of threads for PT2 128 +* Memory (Gb) 12.58518689572811 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.600032 0.507E-02 0.555281 0.449E-01 0.012470 0.560E-03 154.4002 + 4 -279.599298 0.351E-02 0.548496 0.312E-01 0.012385 0.390E-03 176.9210 + 5 -279.598516 0.277E-02 0.543259 0.240E-01 0.012254 0.327E-03 196.7490 + 6 -279.598453 0.222E-02 0.541297 0.193E-01 0.012283 0.264E-03 217.7379 + 7 -279.599459 0.212E-02 0.549133 0.179E-01 0.012409 0.258E-03 233.1149 + 8 -279.599030 0.188E-02 0.545429 0.160E-01 0.012357 0.226E-03 252.1454 + 9 -279.599226 0.167E-02 0.548004 0.145E-01 0.012360 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0.012551 0.283E-04 871.5719 + 259 -279.600829 0.216E-03 0.561689 0.176E-02 0.012550 0.282E-04 873.6481 + 260 -279.600837 0.216E-03 0.561741 0.176E-02 0.012551 0.281E-04 874.9112 + 261 -279.600836 0.215E-03 0.561731 0.175E-02 0.012551 0.280E-04 876.1313 + 263 -279.600811 0.214E-03 0.561530 0.175E-02 0.012548 0.279E-04 878.2831 + 264 -279.600801 0.214E-03 0.561448 0.174E-02 0.012547 0.278E-04 880.3799 + 266 -279.600804 0.212E-03 0.561493 0.173E-02 0.012547 0.276E-04 883.4257 + 268 -279.600765 0.213E-03 0.561195 0.173E-02 0.012542 0.277E-04 885.6510 + 270 -279.600762 0.211E-03 0.561156 0.172E-02 0.012542 0.275E-04 887.6994 + 271 -279.600784 0.211E-03 0.561317 0.172E-02 0.012545 0.276E-04 889.4813 + 272 -279.600789 0.211E-03 0.561386 0.172E-02 0.012545 0.275E-04 893.0016 + 276 -279.600756 0.209E-03 0.561117 0.170E-02 0.012541 0.272E-04 894.5426 + 277 -279.600752 0.208E-03 0.561130 0.169E-02 0.012539 0.271E-04 896.6771 + 280 -279.600733 0.207E-03 0.560944 0.168E-02 0.012537 0.270E-04 900.6092 + 284 -279.600703 0.204E-03 0.560673 0.167E-02 0.012534 0.267E-04 903.1243 + 286 -279.600705 0.203E-03 0.560710 0.166E-02 0.012534 0.265E-04 908.6706 + 292 -279.600659 0.201E-03 0.560320 0.164E-02 0.012528 0.262E-04 913.2136 + 294 -279.600653 0.200E-03 0.560281 0.163E-02 0.012528 0.260E-04 915.0049 + 297 -279.600648 0.197E-03 0.560325 0.161E-02 0.012526 0.257E-04 917.0065 + 298 -279.600648 0.197E-03 0.560329 0.161E-02 0.012526 0.256E-04 918.1855 + 299 -279.600656 0.196E-03 0.560400 0.160E-02 0.012527 0.255E-04 919.2422 + 301 -279.600675 0.196E-03 0.560528 0.160E-02 0.012529 0.255E-04 920.4886 + 302 -279.600669 0.195E-03 0.560483 0.159E-02 0.012529 0.254E-04 922.1842 + 303 -279.600669 0.194E-03 0.560472 0.159E-02 0.012529 0.253E-04 923.9993 + 306 -279.600661 0.193E-03 0.560431 0.157E-02 0.012527 0.251E-04 927.9625 + 308 -279.600643 0.192E-03 0.560267 0.157E-02 0.012525 0.250E-04 929.2877 + 310 -279.600636 0.191E-03 0.560196 0.156E-02 0.012525 0.248E-04 931.7142 + 312 -279.600675 0.189E-03 0.560545 0.154E-02 0.012529 0.246E-04 933.6612 + 313 -279.600677 0.188E-03 0.560558 0.153E-02 0.012529 0.245E-04 934.9886 + 316 -279.600668 0.186E-03 0.560450 0.152E-02 0.012529 0.243E-04 938.0376 + 317 -279.600659 0.186E-03 0.560379 0.152E-02 0.012528 0.243E-04 939.2017 + 319 -279.600652 0.186E-03 0.560324 0.152E-02 0.012527 0.242E-04 940.8134 + 320 -279.600669 0.186E-03 0.560472 0.152E-02 0.012529 0.242E-04 942.3539 + 322 -279.600658 0.185E-03 0.560361 0.151E-02 0.012528 0.241E-04 943.6803 + 323 -279.600651 0.185E-03 0.560320 0.151E-02 0.012526 0.240E-04 945.1553 + 325 -279.600641 0.184E-03 0.560266 0.150E-02 0.012525 0.239E-04 947.1064 + 328 -279.600622 0.178E-03 0.560106 0.146E-02 0.012523 0.232E-04 949.7741 + 329 -279.600647 0.179E-03 0.560304 0.147E-02 0.012526 0.234E-04 951.2875 + 331 -279.600655 0.178E-03 0.560363 0.146E-02 0.012527 0.233E-04 952.8893 + 332 -279.600641 0.179E-03 0.560254 0.146E-02 0.012525 0.233E-04 953.9522 + 333 -279.600626 0.179E-03 0.560128 0.146E-02 0.012523 0.233E-04 955.1027 + 336 -279.600609 0.177E-03 0.559988 0.145E-02 0.012521 0.231E-04 956.2004 + 337 -279.600601 0.177E-03 0.559902 0.145E-02 0.012520 0.231E-04 957.6455 + 340 -279.600617 0.176E-03 0.560027 0.144E-02 0.012523 0.229E-04 958.7579 + 342 -279.600624 0.175E-03 0.560071 0.143E-02 0.012524 0.228E-04 961.7443 + 346 -279.600603 0.174E-03 0.559905 0.142E-02 0.012521 0.227E-04 964.3894 + 347 -279.600602 0.173E-03 0.559889 0.142E-02 0.012521 0.226E-04 965.6736 + 349 -279.600599 0.173E-03 0.559862 0.142E-02 0.012520 0.226E-04 967.0079 + 350 -279.600580 0.174E-03 0.559715 0.142E-02 0.012518 0.226E-04 968.2372 + 351 -279.600567 0.174E-03 0.559601 0.142E-02 0.012516 0.226E-04 969.6015 + 353 -279.600576 0.173E-03 0.559652 0.141E-02 0.012518 0.225E-04 971.3535 + 356 -279.600583 0.172E-03 0.559747 0.141E-02 0.012518 0.224E-04 972.7403 + 357 -279.600584 0.171E-03 0.559755 0.140E-02 0.012518 0.223E-04 974.7584 + 359 -279.600585 0.170E-03 0.559785 0.140E-02 0.012518 0.222E-04 977.0500 + 361 -279.600592 0.170E-03 0.559821 0.139E-02 0.012520 0.221E-04 979.4430 + 362 -279.600589 0.169E-03 0.559788 0.139E-02 0.012519 0.220E-04 980.9813 + 364 -279.600596 0.168E-03 0.559847 0.138E-02 0.012520 0.219E-04 982.7634 + 367 -279.600603 0.167E-03 0.559884 0.137E-02 0.012521 0.218E-04 984.1314 + 369 -279.600598 0.167E-03 0.559817 0.137E-02 0.012521 0.217E-04 985.5927 + 370 -279.600583 0.167E-03 0.559698 0.137E-02 0.012519 0.217E-04 987.5494 + 371 -279.600595 0.167E-03 0.559799 0.137E-02 0.012521 0.217E-04 989.3126 + 373 -279.600606 0.166E-03 0.559938 0.137E-02 0.012521 0.216E-04 990.5681 + 374 -279.600600 0.166E-03 0.559892 0.136E-02 0.012520 0.215E-04 992.2246 + 377 -279.600591 0.165E-03 0.559814 0.135E-02 0.012519 0.214E-04 993.3667 + 378 -279.600592 0.164E-03 0.559822 0.135E-02 0.012519 0.213E-04 994.7910 + 379 -279.600607 0.165E-03 0.559921 0.135E-02 0.012521 0.214E-04 996.3745 + 380 -279.600601 0.164E-03 0.559872 0.135E-02 0.012521 0.214E-04 997.7437 + 382 -279.600591 0.164E-03 0.559782 0.134E-02 0.012519 0.213E-04 1000.9086 + 385 -279.600573 0.163E-03 0.559629 0.134E-02 0.012517 0.212E-04 1002.3391 + 386 -279.600572 0.162E-03 0.559607 0.133E-02 0.012517 0.211E-04 1004.5718 + 387 -279.600581 0.162E-03 0.559673 0.133E-02 0.012519 0.211E-04 1006.3964 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.251669376811908E-002 + ------- + +.. >>>>> [ RES MEM : 4.566921 GB ] [ VIRT MEM : 14.420437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3543.745983 s ] [ CPU TIME: 220476.016443 s ] <<<<< .. + +* Number of generators 655360 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.566921 GB ] [ VIRT MEM : 14.420437 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3543.758275 s ] [ CPU TIME: 220476.028609 s ] <<<<< .. + +* Number of selectors 655360 +* pt2_n_tasks_max 66 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9089337583033115 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.51921694 +# PT2 -0.08134788 0.00016163 +# rPT2 -0.08034226 0.00015963 +# +# E+PT2 -279.60056482 0.00016163 +# E+rPT2 -279.59955920 0.00015963 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 4.780329375233565E-003 + E = -279.519216939140 + Variance = 0.559530970074361 +/- 1.327202983820768E-003 + PT norm = 0.111878030766183 +/- 9.374886668437242E-005 + PT2 = -8.134788343946736E-002 +/- 1.616261290947287E-004 + rPT2 = -8.034226392527725E-002 +/- 1.596281128889154E-004 + E+PT2 = -279.600564822579 +/- 1.616261290947287E-004 + E+rPT2 = -279.599559203065 +/- 1.596281128889154E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.42595152692 + Vee = 305.580749548807 + Vecp = 0.000000000000000E+000 + T = 279.218258624061 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0915 -279.63092821 + -0.1039 -279.63041584 + -0.1184 -279.62996767 + -0.1364 -279.62910128 + -0.1591 -279.62836503 + -0.1876 -279.62829038 + -0.2207 -279.62815826 + =========== =================== + +* Number of unique alpha determinants 123549 +* Number of unique beta determinants 123557 + +.. >>>>> [ RES MEM : 4.613407 GB ] [ VIRT MEM : 14.476616 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3845.008646 s ] [ CPU TIME: 221108.844200 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) 2.484623603522778 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5192169391 0.004780 0.240E-02 + 1 -279.5330524744 0.004467 0.129E-03 + 2 -279.5332750454 0.004476 0.108E-04 + 3 -279.5333053555 0.004502 0.146E-05 + 4 -279.5333103120 0.004511 0.239E-06 + 5 -279.5333111207 0.004510 0.339E-07 + 6 -279.5333112449 0.004510 0.554E-08 + 7 -279.5333112635 0.004509 0.838E-09 + 8 -279.5333112664 0.004509 0.136E-09 + 9 -279.5333112669 0.004508 0.259E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 6.032291 GB ] [ VIRT MEM : 16.183147 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6846.625250 s ] [ CPU TIME: 225333.667318 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.762794 GB ] [ VIRT MEM : 14.619171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6846.734618 s ] [ CPU TIME: 225347.665658 s ] <<<<< .. + +* Energy of state 1 -279.5333112668984 +* S^2 of state 1 0.4508484708522105E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 4.746113 GB ] [ VIRT MEM : 14.617603 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6855.902628 s ] [ CPU TIME: 225482.016046 s ] <<<<< .. + +* Number of generators 1310720 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.437840 GB ] [ VIRT MEM : 14.292229 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6856.692898 s ] [ CPU TIME: 225558.962227 s ] <<<<< .. + +* Number of selectors 1310720 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -279.5333112668984 + +.. >>>>> [ RES MEM : 4.630390 GB ] [ VIRT MEM : 14.486118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6857.168276 s ] [ CPU TIME: 225613.863755 s ] <<<<< .. + +* Number of generators 1310720 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.630535 GB ] [ VIRT MEM : 14.486118 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6857.184719 s ] [ CPU TIME: 225613.880053 s ] <<<<< .. + +* Number of selectors 1310720 +* pt2_n_tasks_max 132 +* Number of tasks 1456788 +* Number of fragmented tasks 9791 +* Number of threads for PT2 128 +* Memory (Gb) 25.16102381944656 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.603339 0.621E-03 0.493086 0.508E-02 0.010486 0.720E-04 414.8203 + 4 -279.604124 0.947E-03 0.500120 0.791E-02 0.010572 0.114E-03 478.6839 + 5 -279.604608 0.872E-03 0.502973 0.662E-02 0.010659 0.126E-03 532.9005 + 6 -279.604074 0.895E-03 0.498834 0.679E-02 0.010582 0.131E-03 589.9044 + 7 -279.604465 0.854E-03 0.503326 0.744E-02 0.010607 0.113E-03 633.4964 + 8 -279.604830 0.828E-03 0.505987 0.695E-02 0.010661 0.113E-03 689.3517 + 9 -279.604806 0.735E-03 0.505235 0.620E-02 0.010675 0.101E-03 741.9093 + 10 -279.604861 0.662E-03 0.505152 0.553E-02 0.010694 0.915E-04 753.1061 + 11 -279.605673 0.102E-02 0.512601 0.897E-02 0.010781 0.123E-03 762.5648 + 12 -279.605642 0.930E-03 0.512669 0.814E-02 0.010770 0.112E-03 791.0002 + 13 -279.605939 0.904E-03 0.515246 0.789E-02 0.010807 0.110E-03 801.7647 + 14 -279.606032 0.840E-03 0.515877 0.732E-02 0.010819 0.102E-03 832.1415 + 15 -279.605710 0.848E-03 0.512780 0.750E-02 0.010786 0.101E-03 853.0676 + 16 -279.605787 0.797E-03 0.513425 0.702E-02 0.010797 0.961E-04 856.1085 + 17 -279.605423 0.835E-03 0.510347 0.729E-02 0.010752 0.101E-03 864.6595 + 18 -279.605024 0.884E-03 0.507526 0.744E-02 0.010694 0.112E-03 879.0255 + 19 -279.605265 0.870E-03 0.509058 0.720E-02 0.010731 0.112E-03 912.8400 + 20 -279.605057 0.849E-03 0.507326 0.702E-02 0.010705 0.109E-03 948.0787 + 21 -279.604736 0.858E-03 0.505116 0.699E-02 0.010657 0.112E-03 951.4111 + 22 -279.604702 0.818E-03 0.505386 0.666E-02 0.010644 0.108E-03 966.6461 + 23 -279.604726 0.781E-03 0.505968 0.636E-02 0.010640 0.104E-03 971.6431 + 24 -279.604689 0.748E-03 0.505553 0.610E-02 0.010637 0.993E-04 986.2476 + 25 -279.604762 0.721E-03 0.506338 0.590E-02 0.010641 0.953E-04 994.5908 + 26 -279.604740 0.694E-03 0.506127 0.572E-02 0.010638 0.912E-04 1001.5722 + 27 -279.604665 0.672E-03 0.505476 0.554E-02 0.010629 0.883E-04 1033.4511 + 28 -279.604704 0.648E-03 0.505947 0.536E-02 0.010632 0.851E-04 1057.8556 + 29 -279.604472 0.673E-03 0.504298 0.553E-02 0.010598 0.889E-04 1077.8063 + 30 -279.604411 0.653E-03 0.503548 0.540E-02 0.010596 0.859E-04 1101.2511 + 31 -279.604231 0.663E-03 0.502090 0.551E-02 0.010572 0.863E-04 1109.9146 + 32 -279.604197 0.642E-03 0.501803 0.535E-02 0.010567 0.831E-04 1127.2335 + 33 -279.604179 0.623E-03 0.501497 0.519E-02 0.010569 0.805E-04 1137.9702 + 34 -279.604204 0.600E-03 0.501447 0.498E-02 0.010577 0.778E-04 1158.9700 + 35 -279.604237 0.583E-03 0.501798 0.484E-02 0.010580 0.755E-04 1168.2277 + 36 -279.604399 0.594E-03 0.502878 0.489E-02 0.010604 0.766E-04 1177.6127 + 37 -279.604458 0.580E-03 0.503308 0.477E-02 0.010612 0.749E-04 1183.6338 + 38 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-279.604383 0.143E-03 0.502002 0.121E-02 0.010618 0.180E-04 2564.2860 + 553 -279.604389 0.143E-03 0.502057 0.121E-02 0.010618 0.180E-04 2568.7049 + 556 -279.604377 0.142E-03 0.501949 0.120E-02 0.010617 0.179E-04 2571.2537 + 557 -279.604387 0.142E-03 0.502051 0.121E-02 0.010618 0.179E-04 2572.4992 + 558 -279.604382 0.142E-03 0.502005 0.120E-02 0.010617 0.179E-04 2574.1944 + 559 -279.604387 0.142E-03 0.502037 0.120E-02 0.010618 0.179E-04 2576.9269 + 562 -279.604338 0.141E-03 0.501631 0.119E-02 0.010612 0.178E-04 2579.6924 + 563 -279.604327 0.141E-03 0.501543 0.120E-02 0.010611 0.178E-04 2582.7729 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 1.061066498180547E-002 + ------- + +.. >>>>> [ RES MEM : 4.699783 GB ] [ VIRT MEM : 14.633625 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9447.616393 s ] [ CPU TIME: 555011.149856 s ] <<<<< .. + +* Number of generators 1310720 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.680470 GB ] [ VIRT MEM : 14.614578 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9447.647489 s ] [ CPU TIME: 555011.180824 s ] <<<<< .. + +* Number of selectors 1310720 +* pt2_n_tasks_max 132 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9207120684588910 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.53331127 +# PT2 -0.07101547 0.00014145 +# rPT2 -0.07026986 0.00013996 +# +# E+PT2 -279.60432674 0.00014145 +# E+rPT2 -279.60358113 0.00013996 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 4.508484708522105E-003 + E = -279.533311266898 + Variance = 0.501542993413740 +/- 1.195243590371129E-003 + PT norm = 0.103008082118858 +/- 8.659832904016319E-005 + PT2 = -7.101546973773193E-002 +/- 1.414496481571644E-004 + rPT2 = -7.026985979710640E-002 +/- 1.399645314050896E-004 + E+PT2 = -279.604326736636 +/- 1.414496481571644E-004 + E+rPT2 = -279.603581126696 +/- 1.399645314050896E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.43772786739 + Vee = 305.551183947939 + Vecp = 0.000000000000000E+000 + T = 279.245506237637 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0803 -279.63163997 + -0.0915 -279.63129116 + -0.1039 -279.63084726 + -0.1184 -279.63040795 + -0.1364 -279.62965599 + -0.1591 -279.62894277 + -0.1876 -279.62873615 + =========== =================== + +* Number of unique alpha determinants 209958 +* Number of unique beta determinants 209978 + +.. >>>>> [ RES MEM : 4.665455 GB ] [ VIRT MEM : 14.639538 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 10308.292304 s ] [ CPU TIME: 556377.962252 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) 4.774179231375456 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5333112669 0.004508 0.210E-02 + 1 -279.5458595734 0.004114 0.220E-03 + 2 -279.5461120399 0.004157 0.150E-04 + 3 -279.5461511879 0.004184 0.181E-05 + 4 -279.5461575531 0.004190 0.325E-06 + 5 -279.5461588229 0.004186 0.532E-07 + 6 -279.5461590329 0.004182 0.896E-08 + 7 -279.5461590687 0.004181 0.171E-08 + 8 -279.5461590752 0.004180 0.326E-09 + 9 -279.5461590765 0.004179 0.753E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 7.563278 GB ] [ VIRT MEM : 18.087654 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18867.186517 s ] [ CPU TIME: 567052.464856 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.024265 GB ] [ VIRT MEM : 14.961178 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18867.425529 s ] [ CPU TIME: 567069.989313 s ] <<<<< .. + +* Energy of state 1 -279.5461590764678 +* S^2 of state 1 0.4179226954309558E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.018631 GB ] [ VIRT MEM : 14.971436 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18885.351231 s ] [ CPU TIME: 567248.366688 s ] <<<<< .. + +* Number of generators 2621434 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 4.585110 GB ] [ VIRT MEM : 14.537415 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18886.786390 s ] [ CPU TIME: 567359.353579 s ] <<<<< .. + +* Number of selectors 2621434 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -279.5461590764678 + +.. >>>>> [ RES MEM : 4.975990 GB ] [ VIRT MEM : 14.929028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18887.773735 s ] [ CPU TIME: 567451.114417 s ] <<<<< .. + +* Number of generators 2621434 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 4.975990 GB ] [ VIRT MEM : 14.929028 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 18887.807343 s ] [ CPU TIME: 567451.147894 s ] <<<<< .. + +* Number of selectors 2621434 +* pt2_n_tasks_max 263 +* Number of tasks 2881548 +* Number of fragmented tasks 10639 +* Number of threads for PT2 128 +* Memory (Gb) 50.31263114206493 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.610950 0.291E-02 0.469236 0.219E-01 0.009420 0.416E-03 2162.0162 + 4 -279.610552 0.201E-02 0.467178 0.152E-01 0.009354 0.285E-03 2518.8721 + 5 -279.609770 0.174E-02 0.461409 0.130E-01 0.009234 0.251E-03 2869.4952 + 6 -279.609535 0.144E-02 0.461300 0.108E-01 0.009173 0.211E-03 3206.8372 + 7 -279.610105 0.136E-02 0.465397 0.102E-01 0.009254 0.195E-03 3404.0513 + 8 -279.609271 0.145E-02 0.459120 0.109E-01 0.009138 0.207E-03 3696.8405 + 9 -279.609034 0.130E-02 0.457787 0.962E-02 0.009097 0.187E-03 3970.9175 + 10 -279.609177 0.116E-02 0.459946 0.892E-02 0.009097 0.165E-03 4043.8451 + 11 -279.608896 0.109E-02 0.457012 0.853E-02 0.009073 0.151E-03 4087.5639 + 12 -279.609034 0.100E-02 0.457687 0.788E-02 0.009098 0.140E-03 4254.9044 + 13 -279.608677 0.980E-03 0.454705 0.780E-02 0.009053 0.135E-03 4312.0245 + 14 -279.608287 0.989E-03 0.451386 0.797E-02 0.009004 0.134E-03 4456.3267 + 15 -279.608169 0.928E-03 0.450512 0.746E-02 0.008987 0.126E-03 4593.2173 + 16 -279.608377 0.888E-03 0.453126 0.742E-02 0.008998 0.117E-03 4620.9353 + 17 -279.608467 0.838E-03 0.454168 0.704E-02 0.009003 0.110E-03 4666.9551 + 18 -279.608514 0.792E-03 0.454453 0.667E-02 0.009011 0.104E-03 4764.3978 + 19 -279.609052 0.926E-03 0.459102 0.787E-02 0.009077 0.119E-03 4984.7140 + 20 -279.608894 0.892E-03 0.458045 0.754E-02 0.009052 0.115E-03 5145.2459 + 21 -279.608920 0.857E-03 0.458082 0.723E-02 0.009058 0.111E-03 5181.9457 + 22 -279.608669 0.855E-03 0.456072 0.718E-02 0.009027 0.110E-03 5232.7063 + 23 -279.608705 0.821E-03 0.456425 0.691E-02 0.009031 0.105E-03 5293.6154 + 24 -279.608576 0.796E-03 0.455093 0.675E-02 0.009019 0.102E-03 5385.1137 + 25 -279.608395 0.783E-03 0.453482 0.663E-02 0.009001 0.995E-04 5431.0367 + 26 -279.608367 0.752E-03 0.452947 0.639E-02 0.009003 0.955E-04 5469.7046 + 27 -279.608309 0.726E-03 0.452313 0.618E-02 0.008999 0.920E-04 5648.6235 + 28 -279.608410 0.708E-03 0.452998 0.598E-02 0.009013 0.898E-04 5766.2739 + 29 -279.608421 0.683E-03 0.453093 0.577E-02 0.009013 0.866E-04 5879.8872 + 30 -279.608478 0.659E-03 0.453529 0.556E-02 0.009023 0.840E-04 6003.3864 + 31 -279.608364 0.644E-03 0.452534 0.542E-02 0.009009 0.823E-04 6045.4673 + 32 -279.608284 0.633E-03 0.451637 0.536E-02 0.009003 0.802E-04 6144.4087 + 33 -279.608305 0.613E-03 0.451834 0.520E-02 0.009005 0.778E-04 6205.6885 + 34 -279.608266 0.595E-03 0.451408 0.507E-02 0.009002 0.751E-04 6317.2791 + 35 -279.608166 0.586E-03 0.450737 0.496E-02 0.008987 0.746E-04 6363.6431 + 36 -279.608227 0.574E-03 0.451341 0.486E-02 0.008993 0.728E-04 6409.6343 + 37 -279.608267 0.560E-03 0.451683 0.474E-02 0.008998 0.710E-04 6452.9167 + 38 -279.608166 0.554E-03 0.450773 0.471E-02 0.008987 0.700E-04 6479.7008 + 39 -279.608319 0.557E-03 0.452167 0.473E-02 0.009005 0.704E-04 6524.4597 + 40 -279.608378 0.546E-03 0.452701 0.464E-02 0.009011 0.689E-04 6568.6376 + 41 -279.608171 0.572E-03 0.450764 0.493E-02 0.008989 0.708E-04 6653.5154 + 42 -279.608305 0.574E-03 0.451979 0.496E-02 0.009004 0.707E-04 6729.0063 + 43 -279.608263 0.564E-03 0.451810 0.487E-02 0.008994 0.697E-04 6804.4634 + 44 -279.608350 0.561E-03 0.452470 0.483E-02 0.009007 0.694E-04 6833.4038 + 45 -279.608280 0.550E-03 0.451682 0.475E-02 0.009002 0.682E-04 6862.7368 + 46 -279.608364 0.545E-03 0.452594 0.473E-02 0.009010 0.671E-04 6868.7325 + 47 -279.608401 0.534E-03 0.452867 0.464E-02 0.009015 0.658E-04 6921.8032 + 48 -279.608282 0.538E-03 0.451548 0.472E-02 0.009005 0.657E-04 6941.3601 + 49 -279.608227 0.530E-03 0.451335 0.462E-02 0.008994 0.653E-04 6968.7523 + 50 -279.608275 0.521E-03 0.451849 0.456E-02 0.008999 0.641E-04 7009.5904 + 51 -279.608177 0.526E-03 0.451121 0.458E-02 0.008985 0.648E-04 7044.0659 + 52 -279.608215 0.517E-03 0.451429 0.450E-02 0.008990 0.637E-04 7071.7595 + 53 -279.608227 0.508E-03 0.451483 0.442E-02 0.008993 0.626E-04 7090.2307 + 54 -279.608209 0.498E-03 0.451537 0.435E-02 0.008989 0.611E-04 7128.5044 + 55 -279.608258 0.491E-03 0.451837 0.428E-02 0.008997 0.606E-04 7161.0028 + 56 -279.608219 0.484E-03 0.451335 0.423E-02 0.008995 0.595E-04 7172.6533 + 57 -279.608105 0.489E-03 0.450346 0.427E-02 0.008981 0.601E-04 7174.1109 + 58 -279.608160 0.483E-03 0.450864 0.423E-02 0.008987 0.594E-04 7215.8220 + 59 -279.608152 0.475E-03 0.450815 0.416E-02 0.008987 0.583E-04 7220.4539 + 60 -279.608068 0.475E-03 0.450121 0.415E-02 0.008975 0.584E-04 7246.6803 + 61 -279.608070 0.467E-03 0.450210 0.408E-02 0.008974 0.574E-04 7271.9561 + 62 -279.608016 0.463E-03 0.449782 0.403E-02 0.008967 0.570E-04 7295.6112 + 63 -279.608007 0.455E-03 0.449733 0.397E-02 0.008965 0.561E-04 7334.9358 + 64 -279.608017 0.448E-03 0.449827 0.391E-02 0.008966 0.552E-04 7344.5110 + 65 -279.607936 0.449E-03 0.449115 0.391E-02 0.008957 0.552E-04 7359.4509 + 67 -279.607879 0.436E-03 0.448510 0.381E-02 0.008953 0.537E-04 7378.8177 + 68 -279.607937 0.434E-03 0.449022 0.379E-02 0.008959 0.532E-04 7406.2356 + 69 -279.607938 0.428E-03 0.449049 0.373E-02 0.008959 0.524E-04 7442.0958 + 70 -279.607981 0.424E-03 0.449336 0.369E-02 0.008965 0.520E-04 7447.3223 + 71 -279.607970 0.419E-03 0.449389 0.364E-02 0.008961 0.517E-04 7486.8823 + 72 -279.608007 0.414E-03 0.449694 0.360E-02 0.008966 0.511E-04 7491.5921 + 73 -279.608000 0.409E-03 0.449622 0.355E-02 0.008965 0.504E-04 7507.2253 + 74 -279.608009 0.403E-03 0.449787 0.350E-02 0.008965 0.497E-04 7550.0023 + 75 -279.607962 0.401E-03 0.449340 0.349E-02 0.008960 0.493E-04 7564.6401 + 76 -279.607932 0.396E-03 0.449040 0.345E-02 0.008957 0.487E-04 7585.1696 + 77 -279.607883 0.394E-03 0.448566 0.344E-02 0.008952 0.483E-04 7625.9324 + 78 -279.607841 0.391E-03 0.448315 0.341E-02 0.008946 0.481E-04 7656.1456 + 79 -279.607840 0.387E-03 0.448350 0.338E-02 0.008945 0.474E-04 7661.6340 + 80 -279.607806 0.384E-03 0.448094 0.334E-02 0.008941 0.471E-04 7702.1751 + 81 -279.607795 0.379E-03 0.447904 0.331E-02 0.008941 0.465E-04 7720.9158 + 82 -279.607793 0.374E-03 0.447909 0.327E-02 0.008940 0.459E-04 7752.9821 + 83 -279.607810 0.370E-03 0.447979 0.323E-02 0.008943 0.455E-04 7756.4528 + 84 -279.607868 0.373E-03 0.448314 0.323E-02 0.008953 0.464E-04 7787.6161 + 85 -279.607842 0.370E-03 0.448134 0.320E-02 0.008949 0.461E-04 7813.2779 + 86 -279.607779 0.371E-03 0.447510 0.322E-02 0.008943 0.459E-04 7849.8072 + 87 -279.607763 0.367E-03 0.447380 0.319E-02 0.008941 0.454E-04 7887.2369 + 89 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-279.607845 0.135E-03 0.447567 0.116E-02 0.008955 0.167E-04 14380.5299 + 710 -279.607847 0.135E-03 0.447579 0.116E-02 0.008956 0.167E-04 14391.9232 + 711 -279.607851 0.135E-03 0.447619 0.116E-02 0.008956 0.167E-04 14395.3406 + 712 -279.607852 0.135E-03 0.447628 0.116E-02 0.008956 0.167E-04 14396.9863 + 713 -279.607858 0.135E-03 0.447675 0.116E-02 0.008957 0.167E-04 14409.6374 + 714 -279.607858 0.134E-03 0.447666 0.116E-02 0.008957 0.166E-04 14412.6292 + 715 -279.607864 0.134E-03 0.447714 0.116E-02 0.008958 0.166E-04 14419.1806 + 717 -279.607859 0.134E-03 0.447674 0.115E-02 0.008957 0.166E-04 14423.3206 + 718 -279.607860 0.134E-03 0.447698 0.115E-02 0.008957 0.166E-04 14434.9409 + 719 -279.607862 0.134E-03 0.447714 0.115E-02 0.008957 0.166E-04 14443.5512 + 720 -279.607862 0.134E-03 0.447716 0.115E-02 0.008957 0.165E-04 14453.3801 + 721 -279.607859 0.134E-03 0.447705 0.115E-02 0.008957 0.165E-04 14459.3879 + 723 -279.607862 0.133E-03 0.447722 0.115E-02 0.008957 0.165E-04 14464.1299 + 725 -279.607858 0.133E-03 0.447700 0.114E-02 0.008957 0.165E-04 14466.7081 + 726 -279.607860 0.133E-03 0.447704 0.114E-02 0.008957 0.164E-04 14471.6118 + 728 -279.607850 0.133E-03 0.447610 0.114E-02 0.008956 0.164E-04 14478.9383 + 731 -279.607844 0.132E-03 0.447561 0.114E-02 0.008955 0.164E-04 14481.9034 + 733 -279.607851 0.132E-03 0.447643 0.114E-02 0.008956 0.164E-04 14483.3855 + 734 -279.607852 0.132E-03 0.447644 0.114E-02 0.008956 0.163E-04 14494.4872 + 735 -279.607852 0.132E-03 0.447642 0.113E-02 0.008956 0.163E-04 14511.7002 + 738 -279.607862 0.131E-03 0.447709 0.113E-02 0.008957 0.163E-04 14512.8897 + 739 -279.607865 0.131E-03 0.447740 0.113E-02 0.008958 0.163E-04 14518.2703 + 740 -279.607860 0.131E-03 0.447702 0.113E-02 0.008957 0.163E-04 14520.6130 + 741 -279.607865 0.131E-03 0.447754 0.113E-02 0.008957 0.162E-04 14532.2007 + 742 -279.607870 0.131E-03 0.447800 0.113E-02 0.008958 0.162E-04 14542.2495 + 744 -279.607869 0.131E-03 0.447780 0.112E-02 0.008958 0.162E-04 14548.2925 + 746 -279.607872 0.131E-03 0.447787 0.112E-02 0.008959 0.162E-04 14560.3267 + 747 -279.607870 0.131E-03 0.447779 0.112E-02 0.008958 0.162E-04 14571.0365 + 748 -279.607886 0.131E-03 0.447906 0.113E-02 0.008961 0.163E-04 14578.7334 + 750 -279.607879 0.131E-03 0.447831 0.113E-02 0.008960 0.163E-04 14585.6854 + 752 -279.607876 0.131E-03 0.447803 0.113E-02 0.008959 0.163E-04 14587.9890 + 753 -279.607875 0.131E-03 0.447794 0.112E-02 0.008959 0.163E-04 14589.1184 + 754 -279.607880 0.131E-03 0.447845 0.112E-02 0.008960 0.162E-04 14591.6242 + 755 -279.607876 0.131E-03 0.447817 0.112E-02 0.008959 0.162E-04 14595.0576 + 756 -279.607880 0.131E-03 0.447855 0.112E-02 0.008960 0.162E-04 14600.5611 + 757 -279.607885 0.131E-03 0.447888 0.112E-02 0.008960 0.162E-04 14603.6397 + 758 -279.607881 0.130E-03 0.447865 0.112E-02 0.008960 0.162E-04 14609.3632 + 759 -279.607875 0.130E-03 0.447818 0.112E-02 0.008959 0.162E-04 14615.7383 + 760 -279.607880 0.130E-03 0.447854 0.112E-02 0.008960 0.162E-04 14623.1914 + 761 -279.607876 0.130E-03 0.447819 0.112E-02 0.008959 0.162E-04 14629.8116 + 762 -279.607888 0.131E-03 0.447915 0.112E-02 0.008961 0.162E-04 14631.8355 + 763 -279.607885 0.130E-03 0.447887 0.112E-02 0.008961 0.162E-04 14634.0045 + 764 -279.607884 0.130E-03 0.447882 0.112E-02 0.008960 0.162E-04 14645.8964 + 767 -279.607896 0.130E-03 0.447979 0.111E-02 0.008962 0.162E-04 14649.7080 + 768 -279.607909 0.131E-03 0.448101 0.112E-02 0.008963 0.162E-04 14659.7153 + 769 -279.607914 0.130E-03 0.448142 0.112E-02 0.008964 0.162E-04 14663.6985 + 770 -279.607916 0.130E-03 0.448172 0.112E-02 0.008964 0.162E-04 14675.2583 + 772 -279.607923 0.131E-03 0.448233 0.112E-02 0.008965 0.162E-04 14680.9615 + 773 -279.607913 0.128E-03 0.448160 0.110E-02 0.008964 0.159E-04 14682.9280 + 774 -279.607911 0.128E-03 0.448141 0.110E-02 0.008963 0.159E-04 14690.6718 + 775 -279.607911 0.128E-03 0.448147 0.110E-02 0.008963 0.159E-04 14699.1077 + 776 -279.607903 0.128E-03 0.448076 0.110E-02 0.008962 0.159E-04 14705.1994 + 778 -279.607900 0.128E-03 0.448037 0.110E-02 0.008962 0.158E-04 14706.5731 + 779 -279.607895 0.128E-03 0.448000 0.110E-02 0.008961 0.158E-04 14709.1595 + 780 -279.607891 0.128E-03 0.447965 0.110E-02 0.008961 0.158E-04 14712.5041 + 781 -279.607893 0.127E-03 0.447971 0.110E-02 0.008961 0.158E-04 14722.9542 + 785 -279.607889 0.127E-03 0.447920 0.109E-02 0.008961 0.158E-04 14729.2023 + 786 -279.607886 0.127E-03 0.447889 0.109E-02 0.008961 0.158E-04 14738.1055 + 787 -279.607884 0.127E-03 0.447871 0.109E-02 0.008961 0.158E-04 14740.4466 + 788 -279.607892 0.127E-03 0.447942 0.109E-02 0.008962 0.158E-04 14742.6114 + 789 -279.607892 0.127E-03 0.447935 0.109E-02 0.008962 0.158E-04 14746.4915 + 790 -279.607884 0.127E-03 0.447865 0.109E-02 0.008961 0.158E-04 14754.2768 + 793 -279.607879 0.127E-03 0.447815 0.109E-02 0.008960 0.157E-04 14758.5618 + 794 -279.607880 0.127E-03 0.447812 0.109E-02 0.008960 0.157E-04 14761.7665 + 795 -279.607880 0.127E-03 0.447815 0.109E-02 0.008960 0.157E-04 14768.7532 + 796 -279.607875 0.126E-03 0.447776 0.109E-02 0.008960 0.157E-04 14772.2103 + 797 -279.607878 0.126E-03 0.447806 0.109E-02 0.008960 0.157E-04 14777.9900 + 798 -279.607883 0.126E-03 0.447867 0.109E-02 0.008960 0.156E-04 14785.7745 + 799 -279.607882 0.126E-03 0.447856 0.108E-02 0.008960 0.156E-04 14789.9382 + 800 -279.607887 0.126E-03 0.447901 0.108E-02 0.008961 0.156E-04 14802.6971 + 802 -279.607897 0.126E-03 0.447987 0.108E-02 0.008962 0.156E-04 14805.8826 + 803 -279.607903 0.126E-03 0.448038 0.108E-02 0.008963 0.156E-04 14814.0662 + 804 -279.607904 0.126E-03 0.448044 0.108E-02 0.008963 0.156E-04 14817.0369 + 805 -279.607914 0.126E-03 0.448113 0.108E-02 0.008964 0.156E-04 14828.5345 + 807 -279.607919 0.126E-03 0.448159 0.108E-02 0.008965 0.156E-04 14830.2376 + 808 -279.607918 0.126E-03 0.448142 0.108E-02 0.008965 0.156E-04 14845.0610 + 811 -279.607908 0.126E-03 0.448067 0.108E-02 0.008964 0.156E-04 14846.2086 + 812 -279.607905 0.125E-03 0.448045 0.108E-02 0.008963 0.156E-04 14847.7832 + 813 -279.607900 0.125E-03 0.448004 0.108E-02 0.008963 0.155E-04 14850.0180 + 814 -279.607900 0.125E-03 0.448005 0.107E-02 0.008963 0.155E-04 14853.5501 + 815 -279.607891 0.125E-03 0.447932 0.108E-02 0.008962 0.155E-04 14861.6926 + 817 -279.607891 0.125E-03 0.447941 0.108E-02 0.008962 0.155E-04 14866.0133 + 818 -279.607888 0.125E-03 0.447902 0.108E-02 0.008961 0.155E-04 14869.8806 + 819 -279.607889 0.125E-03 0.447909 0.107E-02 0.008961 0.155E-04 14877.3244 + 821 -279.607895 0.125E-03 0.447966 0.107E-02 0.008962 0.155E-04 14878.6036 + 822 -279.607894 0.125E-03 0.447964 0.107E-02 0.008962 0.155E-04 14882.8012 + 824 -279.607885 0.125E-03 0.447888 0.107E-02 0.008961 0.155E-04 14885.7198 + 825 -279.607882 0.125E-03 0.447870 0.107E-02 0.008960 0.155E-04 14891.5842 + 826 -279.607882 0.124E-03 0.447858 0.107E-02 0.008960 0.154E-04 14895.5682 + 827 -279.607883 0.124E-03 0.447873 0.107E-02 0.008961 0.154E-04 14899.3131 + 828 -279.607884 0.124E-03 0.447882 0.107E-02 0.008961 0.154E-04 14910.5935 + 831 -279.607874 0.124E-03 0.447800 0.106E-02 0.008959 0.154E-04 14911.6998 + 832 -279.607869 0.124E-03 0.447755 0.106E-02 0.008959 0.154E-04 14925.3590 + 833 -279.607865 0.124E-03 0.447725 0.106E-02 0.008958 0.154E-04 14931.8135 + 835 -279.607868 0.124E-03 0.447749 0.106E-02 0.008959 0.153E-04 14943.3887 + 837 -279.607862 0.123E-03 0.447697 0.106E-02 0.008958 0.153E-04 14947.4734 + 838 -279.607859 0.123E-03 0.447672 0.106E-02 0.008958 0.153E-04 14955.0339 + 839 -279.607858 0.123E-03 0.447656 0.106E-02 0.008958 0.153E-04 14959.9108 + 841 -279.607851 0.123E-03 0.447597 0.106E-02 0.008957 0.153E-04 14963.8318 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 8.956634218456619E-003 + ------- + +.. >>>>> [ RES MEM : 5.542332 GB ] [ VIRT MEM : 15.564667 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33865.719815 s ] [ CPU TIME: 2478132.618341 s ] <<<<< .. + +* Number of generators 2621434 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.541145 GB ] [ VIRT MEM : 15.563595 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 33865.782810 s ] [ CPU TIME: 2478132.680609 s ] <<<<< .. + +* Number of selectors 2621434 +* pt2_n_tasks_max 263 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9312975296059376 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.54615908 +# PT2 -0.06169173 0.00012306 +# rPT2 -0.06114408 0.00012197 +# +# E+PT2 -279.60785081 0.00012306 +# E+rPT2 -279.60730316 0.00012197 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 4.179226954309558E-003 + E = -279.546159076468 + Variance = 0.447597154611437 +/- 1.056441430777471E-003 + PT norm = 9.463949608095247E-002 +/- 8.066984545576273E-005 + PT2 = -6.169172870410757E-002 +/- 1.230633770678562E-004 + rPT2 = -6.114408351345479E-002 +/- 1.219709280797601E-004 + E+PT2 = -279.607850805172 +/- 1.230633770678562E-004 + E+rPT2 = -279.607303159981 +/- 1.219709280797601E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.45357623083 + Vee = 305.526986299759 + Vecp = 0.000000000000000E+000 + T = 279.272704439683 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0703 -279.63224135 + -0.0803 -279.63194820 + -0.0915 -279.63162441 + -0.1039 -279.63122730 + -0.1184 -279.63081115 + -0.1364 -279.63014560 + -0.1591 -279.62946835 + =========== =================== + +* Number of unique alpha determinants 358386 +* Number of unique beta determinants 358321 + +.. >>>>> [ RES MEM : 6.065403 GB ] [ VIRT MEM : 16.117744 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 36567.957524 s ] [ CPU TIME: 2481538.188107 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) 9.225038032978773 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5461590765 0.004179 0.185E-02 + 1 -279.5575995882 0.003732 0.180E-03 + 2 -279.5578306060 0.003758 0.121E-04 + 3 -279.5578637482 0.003782 0.159E-05 + 4 -279.5578695825 0.003781 0.301E-06 + 5 -279.5578707846 0.003772 0.532E-07 + 6 -279.5578710027 0.003767 0.103E-07 + 7 -279.5578710461 0.003764 0.229E-08 + 8 -279.5578710554 0.003763 0.529E-09 + 9 -279.5578710576 0.003762 0.135E-09 + 10 -279.5578710581 0.003762 0.309E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 11.185894 GB ] [ VIRT MEM : 22.097931 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66534.041087 s ] [ CPU TIME: 2514702.126192 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 5.717255 GB ] [ VIRT MEM : 15.689713 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66534.645767 s ] [ CPU TIME: 2514717.721009 s ] <<<<< .. + +* Energy of state 1 -279.5578710581311 +* S^2 of state 1 0.3761748737616228E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 5.722919 GB ] [ VIRT MEM : 15.709736 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66569.134240 s ] [ CPU TIME: 2515017.625800 s ] <<<<< .. + +* Number of generators 5242873 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 5.900951 GB ] [ VIRT MEM : 15.928215 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66571.923385 s ] [ CPU TIME: 2515143.612737 s ] <<<<< .. + +* Number of selectors 5242873 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -279.5578710581311 + +.. >>>>> [ RES MEM : 6.526035 GB ] [ VIRT MEM : 16.549885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66574.387431 s ] [ CPU TIME: 2515356.391927 s ] <<<<< .. + +* Number of generators 5242873 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 6.526035 GB ] [ VIRT MEM : 16.549885 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 66574.464568 s ] [ CPU TIME: 2515356.468905 s ] <<<<< .. + +* Number of selectors 5242873 +* pt2_n_tasks_max 525 +* Number of tasks 5688483 +* Number of fragmented tasks 11423 +* Number of threads for PT2 128 +* Memory (Gb) 51.79084921892732 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.610777 0.414E-03 0.394371 0.572E-02 0.007484 0.176E-04 5965.4223 + 4 -279.610805 0.274E-03 0.396010 0.419E-02 0.007472 0.173E-04 6937.9938 + 5 -279.611715 0.100E-02 0.405019 0.103E-01 0.007557 0.909E-04 7752.1666 + 6 -279.610975 0.112E-02 0.398639 0.106E-01 0.007471 0.118E-03 8655.4814 + 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0.398701 0.976E-03 0.007538 0.135E-04 39743.9526 + 1097 -279.611315 0.111E-03 0.398710 0.975E-03 0.007539 0.135E-04 39747.3190 + 1098 -279.611316 0.111E-03 0.398719 0.974E-03 0.007539 0.135E-04 39749.3542 + 1099 -279.611323 0.111E-03 0.398786 0.976E-03 0.007540 0.135E-04 39753.5499 + 1100 -279.611316 0.111E-03 0.398735 0.976E-03 0.007539 0.135E-04 39756.5714 + 1101 -279.611316 0.111E-03 0.398737 0.975E-03 0.007539 0.135E-04 39769.5098 + 1103 -279.611312 0.111E-03 0.398710 0.974E-03 0.007538 0.135E-04 39781.3189 + 1104 -279.611317 0.111E-03 0.398753 0.974E-03 0.007539 0.135E-04 39785.1071 + 1105 -279.611324 0.111E-03 0.398809 0.975E-03 0.007539 0.135E-04 39794.5543 + 1106 -279.611330 0.111E-03 0.398859 0.975E-03 0.007540 0.135E-04 39799.9827 + 1107 -279.611335 0.111E-03 0.398916 0.976E-03 0.007541 0.135E-04 39808.1586 + 1108 -279.611332 0.111E-03 0.398889 0.975E-03 0.007540 0.135E-04 39819.6622 + 1109 -279.611329 0.111E-03 0.398857 0.975E-03 0.007540 0.135E-04 39821.2395 + 1110 -279.611332 0.111E-03 0.398883 0.974E-03 0.007540 0.135E-04 39828.0336 + 1111 -279.611326 0.111E-03 0.398835 0.975E-03 0.007540 0.135E-04 39832.4338 + 1112 -279.611329 0.110E-03 0.398854 0.974E-03 0.007540 0.135E-04 39850.8701 + 1113 -279.611330 0.109E-03 0.398841 0.967E-03 0.007541 0.133E-04 39852.6380 + 1114 -279.611333 0.109E-03 0.398868 0.966E-03 0.007541 0.133E-04 39854.0350 + 1115 -279.611332 0.109E-03 0.398865 0.965E-03 0.007541 0.133E-04 39859.9598 + 1116 -279.611329 0.109E-03 0.398850 0.965E-03 0.007540 0.133E-04 39869.5203 + 1117 -279.611330 0.109E-03 0.398857 0.964E-03 0.007540 0.133E-04 39874.5016 + 1118 -279.611330 0.109E-03 0.398850 0.963E-03 0.007540 0.133E-04 39886.7615 + 1119 -279.611329 0.109E-03 0.398845 0.962E-03 0.007540 0.133E-04 39900.1013 + 1120 -279.611329 0.109E-03 0.398844 0.961E-03 0.007540 0.132E-04 39903.4970 + 1121 -279.611327 0.109E-03 0.398836 0.960E-03 0.007540 0.132E-04 39906.8001 + 1122 -279.611325 0.109E-03 0.398817 0.960E-03 0.007540 0.132E-04 39919.7279 + 1123 -279.611322 0.109E-03 0.398786 0.959E-03 0.007539 0.132E-04 39933.4557 + 1124 -279.611320 0.109E-03 0.398778 0.959E-03 0.007539 0.132E-04 39944.0533 + 1126 -279.611327 0.108E-03 0.398849 0.958E-03 0.007540 0.132E-04 39951.2658 + 1127 -279.611333 0.109E-03 0.398905 0.959E-03 0.007541 0.132E-04 39969.9130 + 1128 -279.611331 0.108E-03 0.398882 0.958E-03 0.007540 0.132E-04 39978.0005 + 1129 -279.611331 0.108E-03 0.398876 0.958E-03 0.007540 0.132E-04 39979.3012 + 1130 -279.611334 0.108E-03 0.398901 0.957E-03 0.007541 0.132E-04 39994.4692 + 1131 -279.611336 0.108E-03 0.398915 0.956E-03 0.007541 0.132E-04 39998.5902 + 1132 -279.611339 0.108E-03 0.398940 0.956E-03 0.007542 0.132E-04 40003.4108 + 1133 -279.611342 0.108E-03 0.398973 0.956E-03 0.007542 0.132E-04 40017.8134 + 1136 -279.611342 0.108E-03 0.398970 0.955E-03 0.007542 0.132E-04 40021.4494 + 1137 -279.611350 0.108E-03 0.399039 0.957E-03 0.007543 0.132E-04 40027.1075 + 1138 -279.611349 0.108E-03 0.399020 0.956E-03 0.007543 0.132E-04 40042.7510 + 1139 -279.611347 0.108E-03 0.398998 0.956E-03 0.007543 0.132E-04 40048.2208 + 1140 -279.611348 0.108E-03 0.398999 0.955E-03 0.007543 0.132E-04 40050.0402 + 1141 -279.611343 0.108E-03 0.398951 0.955E-03 0.007542 0.132E-04 40067.6919 + 1142 -279.611342 0.108E-03 0.398942 0.955E-03 0.007542 0.132E-04 40070.1216 + 1143 -279.611337 0.108E-03 0.398898 0.955E-03 0.007541 0.132E-04 40073.5250 + 1144 -279.611340 0.108E-03 0.398924 0.954E-03 0.007542 0.132E-04 40080.2890 + 1145 -279.611340 0.108E-03 0.398923 0.953E-03 0.007542 0.132E-04 40093.5618 + 1147 -279.611339 0.108E-03 0.398911 0.952E-03 0.007542 0.131E-04 40101.5631 + 1148 -279.611337 0.108E-03 0.398889 0.952E-03 0.007542 0.131E-04 40104.9593 + 1149 -279.611335 0.108E-03 0.398881 0.951E-03 0.007541 0.131E-04 40119.3764 + 1150 -279.611335 0.108E-03 0.398873 0.950E-03 0.007541 0.131E-04 40124.6992 + 1151 -279.611332 0.108E-03 0.398847 0.950E-03 0.007541 0.131E-04 40142.6748 + 1153 -279.611325 0.108E-03 0.398790 0.949E-03 0.007540 0.131E-04 40149.0826 + 1154 -279.611325 0.107E-03 0.398791 0.948E-03 0.007540 0.131E-04 40155.6778 + 1155 -279.611324 0.107E-03 0.398786 0.947E-03 0.007540 0.131E-04 40168.1462 + 1156 -279.611327 0.107E-03 0.398812 0.947E-03 0.007540 0.131E-04 40172.1210 + 1157 -279.611329 0.107E-03 0.398831 0.946E-03 0.007541 0.131E-04 40190.0286 + 1159 -279.611328 0.107E-03 0.398819 0.945E-03 0.007541 0.130E-04 40194.2723 + 1161 -279.611326 0.107E-03 0.398781 0.943E-03 0.007541 0.130E-04 40198.1448 + 1162 -279.611331 0.107E-03 0.398826 0.944E-03 0.007541 0.130E-04 40207.2772 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 7.541217590696616E-003 + ------- + +.. >>>>> [ RES MEM : 8.264175 GB ] [ VIRT MEM : 18.444729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106807.894082 s ] [ CPU TIME: 7644948.280967 s ] <<<<< .. + +* Number of generators 5242873 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.265915 GB ] [ VIRT MEM : 18.446682 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106808.018741 s ] [ CPU TIME: 7644948.404838 s ] <<<<< .. + +* Number of selectors 5242873 +* pt2_n_tasks_max 525 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9406234411780829 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.55787106 +# PT2 -0.05345969 0.00010693 +# rPT2 -0.05305956 0.00010613 +# +# E+PT2 -279.61133075 0.00010693 +# E+rPT2 -279.61093062 0.00010613 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.761748737616228E-003 + E = -279.557871058131 + Variance = 0.398825527423121 +/- 9.436971884268126E-004 + PT norm = 8.684018419312925E-002 +/- 7.496127508144138E-005 + PT2 = -5.345969322562742E-002 +/- 1.069262835063747E-004 + rPT2 = -5.305955954185576E-002 +/- 1.061259645159375E-004 + E+PT2 = -279.611330751357 +/- 1.069262835063747E-004 + E+rPT2 = -279.610930617673 +/- 1.061259645159375E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.46805018756 + Vee = 305.504552188552 + Vecp = 0.000000000000000E+000 + T = 279.297900525964 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0611 -279.63473799 + -0.0703 -279.63350564 + -0.0803 -279.63284344 + -0.0915 -279.63234618 + -0.1039 -279.63187137 + -0.1184 -279.63140751 + -0.1364 -279.63075807 + =========== =================== + +* Number of unique alpha determinants 610925 +* Number of unique beta determinants 610817 + +.. >>>>> [ RES MEM : 8.647709 GB ] [ VIRT MEM : 18.992016 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 117794.276288 s ] [ CPU TIME: 7657217.397653 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) 17.89434858411551 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5578710581 0.003762 0.162E-02 + 1 -279.5682380963 0.003304 0.154E-03 + 2 -279.5684481635 0.003331 0.130E-04 + 3 -279.5684807907 0.003352 0.170E-05 + 4 -279.5684874492 0.003349 0.396E-06 + 5 -279.5684891385 0.003342 0.776E-07 + 6 -279.5684894803 0.003337 0.176E-07 + 7 -279.5684895565 0.003336 0.426E-08 + 8 -279.5684895740 0.003335 0.108E-08 + 9 -279.5684895783 0.003334 0.293E-09 + 10 -279.5684895794 0.003334 0.738E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.820160 GB ] [ VIRT MEM : 31.884010 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165695.817994 s ] [ CPU TIME: 7711521.816736 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 8.882729 GB ] [ VIRT MEM : 19.069542 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165696.909729 s ] [ CPU TIME: 7711528.713560 s ] <<<<< .. + +* Energy of state 1 -279.5684895793746 +* S^2 of state 1 0.3333620408102068E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 8.909897 GB ] [ VIRT MEM : 19.109097 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165763.306026 s ] [ CPU TIME: 7712029.946176 s ] <<<<< .. + +* Number of generators 10485740 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 8.491722 GB ] [ VIRT MEM : 18.994896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165768.946662 s ] [ CPU TIME: 7712194.358966 s ] <<<<< .. + +* Number of selectors 10485740 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.5684895793746 + +.. >>>>> [ RES MEM : 9.976799 GB ] [ VIRT MEM : 20.480751 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165774.617018 s ] [ CPU TIME: 7712639.144920 s ] <<<<< .. + +* Number of generators 10485740 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 10.054798 GB ] [ VIRT MEM : 20.559368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 165774.809743 s ] [ CPU TIME: 7712639.337474 s ] <<<<< .. + +* Number of selectors 10485740 +* pt2_n_tasks_max 870 +* Number of tasks 11178987 +* Number of fragmented tasks 12294 +* Number of threads for PT2 128 +* Memory (Gb) 52.38540803566575 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.618225 0.198E-02 0.382062 0.194E-01 0.006789 0.225E-03 1109.7986 + 4 -279.617302 0.166E-02 0.377081 0.140E-01 0.006634 0.227E-03 1295.0138 + 5 -279.615541 0.226E-02 0.360921 0.202E-01 0.006441 0.269E-03 1461.9232 + 6 -279.615828 0.185E-02 0.363597 0.165E-01 0.006476 0.219E-03 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9503.6753 + 1588 -279.614666 0.969E-04 0.354333 0.871E-03 0.006330 0.116E-04 9510.0078 + 1589 -279.614665 0.968E-04 0.354326 0.870E-03 0.006330 0.116E-04 9512.8541 + 1596 -279.614665 0.966E-04 0.354313 0.869E-03 0.006330 0.115E-04 9519.7962 + 1603 -279.614660 0.965E-04 0.354262 0.868E-03 0.006329 0.115E-04 9522.2112 + 1611 -279.614666 0.965E-04 0.354307 0.867E-03 0.006330 0.115E-04 9533.0691 + 1625 -279.614656 0.961E-04 0.354218 0.863E-03 0.006329 0.115E-04 9551.2119 + 1626 -279.614656 0.960E-04 0.354230 0.862E-03 0.006329 0.115E-04 9555.2822 + 1631 -279.614646 0.959E-04 0.354137 0.861E-03 0.006328 0.115E-04 9560.9985 + 1635 -279.614653 0.958E-04 0.354198 0.860E-03 0.006328 0.115E-04 9564.7493 + 1640 -279.614658 0.957E-04 0.354243 0.859E-03 0.006329 0.114E-04 9568.2348 + 1643 -279.614655 0.956E-04 0.354219 0.858E-03 0.006329 0.114E-04 9571.5013 + 1651 -279.614656 0.953E-04 0.354227 0.856E-03 0.006329 0.114E-04 9586.9595 + 1670 -279.614663 0.949E-04 0.354273 0.852E-03 0.006330 0.113E-04 9600.4350 + 1672 -279.614660 0.948E-04 0.354250 0.851E-03 0.006329 0.113E-04 9601.8424 + 1674 -279.614660 0.947E-04 0.354248 0.850E-03 0.006329 0.113E-04 9602.9495 + 1678 -279.614661 0.946E-04 0.354245 0.849E-03 0.006330 0.113E-04 9608.1857 + 1680 -279.614659 0.945E-04 0.354224 0.849E-03 0.006329 0.113E-04 9615.4039 + 1685 -279.614659 0.945E-04 0.354213 0.848E-03 0.006330 0.113E-04 9623.6988 + 1703 -279.614665 0.938E-04 0.354267 0.842E-03 0.006330 0.112E-04 9635.9235 + 1715 -279.614655 0.935E-04 0.354187 0.840E-03 0.006329 0.112E-04 9649.3098 + 1716 -279.614655 0.935E-04 0.354184 0.839E-03 0.006329 0.112E-04 9650.8955 + 1717 -279.614653 0.934E-04 0.354171 0.839E-03 0.006329 0.112E-04 9659.6397 + 1727 -279.614647 0.931E-04 0.354118 0.836E-03 0.006328 0.111E-04 9663.3562 + 1737 -279.614633 0.920E-04 0.354004 0.828E-03 0.006326 0.110E-04 9673.2383 + 1738 -279.614630 0.920E-04 0.353975 0.828E-03 0.006326 0.110E-04 9693.9141 + 1763 -279.614641 0.913E-04 0.354077 0.821E-03 0.006327 0.109E-04 9696.0659 + 1777 -279.614640 0.910E-04 0.354084 0.819E-03 0.006327 0.109E-04 9697.5547 + 1784 -279.614626 0.910E-04 0.353981 0.818E-03 0.006325 0.109E-04 9698.5790 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 6.325049095103626E-003 + ------- + +.. >>>>> [ RES MEM : 10.465641 GB ] [ VIRT MEM : 21.082577 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175514.330627 s ] [ CPU TIME: 8947899.702689 s ] <<<<< .. + +* Number of generators 10485740 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 10.469131 GB ] [ VIRT MEM : 21.086483 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175514.573525 s ] [ CPU TIME: 8947899.944811 s ] <<<<< .. + +* Number of selectors 10485740 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9488895575396373 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.56848958 +# PT2 -0.04613693 0.00009089 +# rPT2 -0.04584694 0.00009032 +# +# E+PT2 -279.61462651 0.00009089 +# E+rPT2 -279.61433652 0.00009032 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 3.333620408102068E-003 + E = -279.568489579375 + Variance = 0.353981105458777 +/- 8.168957319288629E-004 + PT norm = 7.953017726060735E-002 +/- 6.816618962299172E-005 + PT2 = -4.613692659226192E-002 +/- 9.088739447412868E-005 + rPT2 = -4.584694243052844E-002 +/- 9.031614045169145E-005 + E+PT2 = -279.614626505967 +/- 9.088739447412868E-005 + E+rPT2 = -279.614336521805 +/- 9.031614045169145E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.48039232884 + Vee = 305.483262195163 + Vecp = 0.000000000000000E+000 + T = 279.320914139383 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0531 -279.63598612 + -0.0611 -279.63537440 + -0.0703 -279.63439850 + -0.0803 -279.63367901 + -0.0915 -279.63310401 + -0.1039 -279.63257577 + -0.1184 -279.63207035 + =========== =================== + +* Number of unique alpha determinants 1041591 +* Number of unique beta determinants 1041126 + +.. >>>>> [ RES MEM : 14.337242 GB ] [ VIRT MEM : 24.813183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175945.607013 s ] [ CPU TIME: 8951332.128227 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 20971520 +* Number of threads for diagonalization 128 +* Memory(Gb) 34.84238600730896 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5684895794 0.003334 0.141E-02 + 1 -279.5778461185 0.002890 0.991E-04 + 2 -279.5780277890 0.002909 0.826E-05 + 3 -279.5780530917 0.002928 0.143E-05 + 4 -279.5780589899 0.002929 0.360E-06 + 5 -279.5780603775 0.002924 0.770E-07 + 6 -279.5780606941 0.002921 0.212E-07 + 7 -279.5780607759 0.002920 0.585E-08 + 8 -279.5780607982 0.002919 0.191E-08 + 9 -279.5780608049 0.002918 0.495E-09 + 10 -279.5780608068 0.002918 0.125E-09 + 11 -279.5780608073 0.002918 0.310E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 37.003117 GB ] [ VIRT MEM : 50.284348 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179724.820765 s ] [ CPU TIME: 8967950.866299 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.034382 GB ] [ VIRT MEM : 24.500637 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179727.242108 s ] [ CPU TIME: 8967953.268266 s ] <<<<< .. + +* Energy of state 1 -279.5780608073107 +* S^2 of state 1 0.2917858321338894E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 14.020176 GB ] [ VIRT MEM : 24.485008 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179865.933573 s ] [ CPU TIME: 8968879.834626 s ] <<<<< .. + +* Number of generators 20971470 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.577110 GB ] [ VIRT MEM : 25.324879 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179878.036760 s ] [ CPU TIME: 8969134.941527 s ] <<<<< .. + +* Number of selectors 20971470 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.5780608073107 + +.. >>>>> [ RES MEM : 17.197052 GB ] [ VIRT MEM : 27.923672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179890.417358 s ] [ CPU TIME: 8970020.847440 s ] <<<<< .. + +* Number of generators 20971470 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 17.197052 GB ] [ VIRT MEM : 27.923672 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 179890.853277 s ] [ CPU TIME: 8970021.283154 s ] <<<<< .. + +* Number of selectors 20971470 +* pt2_n_tasks_max 870 +* Number of tasks 21699670 +* Number of fragmented tasks 13272 +* Number of threads for PT2 128 +* Memory (Gb) 53.52876637466252 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.616724 0.419E-02 0.306321 0.412E-01 0.005155 0.438E-03 2241.3115 + 4 -279.616438 0.283E-02 0.302268 0.280E-01 0.005136 0.295E-03 2612.4586 + 5 -279.616250 0.215E-02 0.297465 0.218E-01 0.005154 0.224E-03 2933.5740 + 6 -279.615599 0.186E-02 0.291338 0.187E-01 0.005081 0.196E-03 3287.8475 + 7 -279.615937 0.160E-02 0.294756 0.161E-01 0.005105 0.166E-03 3509.2658 + 8 -279.615816 0.138E-02 0.293302 0.139E-01 0.005097 0.143E-03 3841.4321 + 9 -279.616141 0.126E-02 0.295690 0.125E-01 0.005141 0.133E-03 4165.1015 + 10 -279.616081 0.112E-02 0.295718 0.111E-01 0.005127 0.119E-03 4227.0097 + 11 -279.616178 0.102E-02 0.296149 0.100E-01 0.005144 0.109E-03 4273.8722 + 12 -279.616376 0.951E-03 0.299130 0.966E-02 0.005147 0.997E-04 4428.0826 + 13 -279.616230 0.886E-03 0.298268 0.891E-02 0.005126 0.940E-04 4464.6417 + 14 -279.616319 0.824E-03 0.298571 0.825E-02 0.005146 0.892E-04 4673.3136 + 15 -279.616116 0.793E-03 0.296852 0.787E-02 0.005123 0.864E-04 4788.0385 + 16 -279.616233 0.751E-03 0.297640 0.740E-02 0.005140 0.825E-04 4835.0030 + 17 -279.616371 0.717E-03 0.298634 0.700E-02 0.005158 0.798E-04 4856.0364 + 18 -279.616764 0.784E-03 0.302067 0.745E-02 0.005203 0.878E-04 4970.1002 + 19 -279.616914 0.757E-03 0.303376 0.717E-02 0.005223 0.855E-04 5190.2203 + 20 -279.617147 0.756E-03 0.305659 0.718E-02 0.005244 0.840E-04 5356.5008 + 21 -279.617270 0.729E-03 0.307088 0.698E-02 0.005254 0.804E-04 5399.6727 + 22 -279.617060 0.726E-03 0.305167 0.691E-02 0.005231 0.802E-04 5469.4518 + 23 -279.616725 0.772E-03 0.302158 0.727E-02 0.005192 0.858E-04 5499.3748 + 24 -279.616511 0.769E-03 0.301047 0.705E-02 0.005156 0.899E-04 5588.4190 + 25 -279.616698 0.763E-03 0.302436 0.691E-02 0.005181 0.898E-04 5612.1565 + 26 -279.616974 0.784E-03 0.305253 0.722E-02 0.005208 0.905E-04 5653.9293 + 27 -279.616795 0.775E-03 0.303740 0.712E-02 0.005187 0.896E-04 5864.6047 + 28 -279.616997 0.774E-03 0.305278 0.703E-02 0.005214 0.903E-04 6020.4448 + 29 -279.616829 0.768E-03 0.303913 0.694E-02 0.005193 0.897E-04 6142.9946 + 30 -279.616766 0.744E-03 0.302990 0.678E-02 0.005191 0.865E-04 6303.9629 + 31 -279.616915 0.735E-03 0.305066 0.689E-02 0.005199 0.839E-04 6328.6527 + 32 -279.616917 0.713E-03 0.304887 0.668E-02 0.005203 0.814E-04 6482.3736 + 33 -279.616785 0.703E-03 0.303862 0.656E-02 0.005186 0.808E-04 6500.2339 + 34 -279.616711 0.686E-03 0.302865 0.644E-02 0.005182 0.785E-04 6645.1013 + 35 -279.616705 0.665E-03 0.302579 0.624E-02 0.005184 0.761E-04 6674.3989 + 36 -279.616796 0.652E-03 0.303439 0.613E-02 0.005194 0.746E-04 6719.7444 + 37 -279.616740 0.637E-03 0.303001 0.597E-02 0.005186 0.732E-04 6766.0017 + 38 -279.616787 0.621E-03 0.303360 0.582E-02 0.005192 0.715E-04 6796.2337 + 39 -279.616832 0.607E-03 0.303954 0.570E-02 0.005194 0.696E-04 6854.9538 + 40 -279.616869 0.593E-03 0.304356 0.557E-02 0.005196 0.679E-04 6908.2185 + 41 -279.616884 0.578E-03 0.304509 0.543E-02 0.005197 0.662E-04 6971.9138 + 42 -279.617055 0.590E-03 0.306037 0.552E-02 0.005217 0.675E-04 7080.3339 + 43 -279.616987 0.580E-03 0.305339 0.543E-02 0.005210 0.662E-04 7181.0017 + 44 -279.617124 0.583E-03 0.306782 0.550E-02 0.005222 0.658E-04 7211.0188 + 45 -279.617156 0.571E-03 0.307265 0.540E-02 0.005223 0.643E-04 7276.1739 + 46 -279.617065 0.566E-03 0.306392 0.535E-02 0.005213 0.636E-04 7287.3237 + 47 -279.616995 0.558E-03 0.305835 0.526E-02 0.005204 0.631E-04 7372.9916 + 48 -279.616957 0.548E-03 0.305547 0.516E-02 0.005199 0.620E-04 7425.9310 + 49 -279.616945 0.536E-03 0.305548 0.505E-02 0.005197 0.607E-04 7457.6603 + 50 -279.617049 0.534E-03 0.306413 0.501E-02 0.005210 0.609E-04 7506.7795 + 51 -279.617047 0.524E-03 0.306488 0.491E-02 0.005209 0.597E-04 7578.0430 + 52 -279.617126 0.520E-03 0.307080 0.485E-02 0.005220 0.596E-04 7601.6042 + 53 -279.617181 0.512E-03 0.307735 0.479E-02 0.005224 0.586E-04 7654.0564 + 54 -279.617166 0.503E-03 0.307791 0.470E-02 0.005220 0.576E-04 7694.0369 + 55 -279.617226 0.497E-03 0.308174 0.463E-02 0.005230 0.573E-04 7722.4774 + 56 -279.617212 0.489E-03 0.308137 0.455E-02 0.005227 0.563E-04 7749.2940 + 58 -279.617184 0.475E-03 0.307992 0.440E-02 0.005222 0.552E-04 7788.8658 + 60 -279.617305 0.467E-03 0.309292 0.435E-02 0.005233 0.541E-04 7817.5022 + 61 -279.617268 0.461E-03 0.309069 0.429E-02 0.005228 0.535E-04 7841.6685 + 62 -279.617299 0.455E-03 0.309284 0.422E-02 0.005232 0.529E-04 7877.0586 + 63 -279.617219 0.455E-03 0.308560 0.422E-02 0.005223 0.529E-04 7908.5563 + 64 -279.617119 0.459E-03 0.307659 0.425E-02 0.005212 0.532E-04 7926.7561 + 65 -279.617102 0.452E-03 0.307398 0.420E-02 0.005212 0.524E-04 7942.9485 + 67 -279.617064 0.449E-03 0.307037 0.414E-02 0.005207 0.522E-04 7972.5620 + 68 -279.617084 0.443E-03 0.307226 0.409E-02 0.005210 0.515E-04 7994.8570 + 69 -279.617077 0.436E-03 0.307054 0.403E-02 0.005210 0.507E-04 8026.1071 + 70 -279.617023 0.433E-03 0.306649 0.399E-02 0.005202 0.506E-04 8035.0152 + 71 -279.617042 0.428E-03 0.306771 0.394E-02 0.005205 0.499E-04 8065.6689 + 72 -279.617097 0.425E-03 0.307240 0.391E-02 0.005213 0.498E-04 8104.8889 + 74 -279.617203 0.419E-03 0.308293 0.387E-02 0.005223 0.490E-04 8148.7876 + 75 -279.617229 0.414E-03 0.308499 0.382E-02 0.005227 0.484E-04 8157.5784 + 76 -279.617184 0.411E-03 0.308211 0.378E-02 0.005221 0.482E-04 8182.7517 + 77 -279.617206 0.406E-03 0.308542 0.375E-02 0.005221 0.476E-04 8215.2512 + 78 -279.617203 0.401E-03 0.308536 0.370E-02 0.005221 0.469E-04 8249.3450 + 80 -279.617182 0.392E-03 0.308510 0.360E-02 0.005215 0.459E-04 8305.7990 + 82 -279.617235 0.384E-03 0.309009 0.353E-02 0.005221 0.450E-04 8341.2707 + 84 -279.617156 0.379E-03 0.308501 0.347E-02 0.005210 0.446E-04 8378.3491 + 85 -279.617153 0.374E-03 0.308343 0.343E-02 0.005211 0.441E-04 8399.2510 + 86 -279.617120 0.371E-03 0.308015 0.341E-02 0.005208 0.437E-04 8432.5644 + 87 -279.617128 0.367E-03 0.307934 0.337E-02 0.005212 0.433E-04 8490.6163 + 89 -279.617167 0.362E-03 0.308182 0.332E-02 0.005217 0.426E-04 8508.9056 + 90 -279.617076 0.369E-03 0.307421 0.337E-02 0.005206 0.436E-04 8523.0846 + 91 -279.617109 0.366E-03 0.307820 0.336E-02 0.005209 0.431E-04 8563.0819 + 92 -279.617085 0.363E-03 0.307565 0.333E-02 0.005207 0.427E-04 8583.8475 + 93 -279.617051 0.361E-03 0.307227 0.331E-02 0.005203 0.424E-04 8613.6357 + 95 -279.617158 0.363E-03 0.308383 0.336E-02 0.005213 0.422E-04 8637.6001 + 96 -279.617179 0.360E-03 0.308509 0.333E-02 0.005216 0.419E-04 8676.2508 + 97 -279.617188 0.356E-03 0.308709 0.330E-02 0.005215 0.415E-04 8703.7016 + 98 -279.617220 0.354E-03 0.308911 0.327E-02 0.005220 0.413E-04 8727.6450 + 100 -279.617205 0.347E-03 0.308656 0.322E-02 0.005220 0.405E-04 8744.7896 + 101 -279.617121 0.354E-03 0.307903 0.328E-02 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0.310057 0.881E-03 0.005237 0.114E-04 18659.4835 + 1642 -279.617363 0.970E-04 0.310138 0.882E-03 0.005237 0.114E-04 18683.9506 + 1643 -279.617364 0.969E-04 0.310146 0.882E-03 0.005237 0.114E-04 18689.3097 + 1646 -279.617370 0.969E-04 0.310206 0.882E-03 0.005238 0.114E-04 18691.4177 + 1650 -279.617369 0.967E-04 0.310191 0.880E-03 0.005238 0.114E-04 18703.1632 + 1653 -279.617365 0.965E-04 0.310155 0.879E-03 0.005238 0.114E-04 18709.9744 + 1656 -279.617361 0.965E-04 0.310119 0.878E-03 0.005237 0.114E-04 18712.6754 + 1660 -279.617360 0.963E-04 0.310100 0.877E-03 0.005237 0.114E-04 18722.7493 + 1662 -279.617357 0.963E-04 0.310079 0.876E-03 0.005237 0.114E-04 18724.6258 + 1667 -279.617366 0.962E-04 0.310148 0.876E-03 0.005238 0.113E-04 18740.3229 + 1684 -279.617360 0.955E-04 0.310087 0.869E-03 0.005237 0.113E-04 18751.3501 + 1685 -279.617361 0.955E-04 0.310099 0.869E-03 0.005238 0.113E-04 18774.6844 + 1686 -279.617359 0.955E-04 0.310076 0.869E-03 0.005237 0.113E-04 18778.1268 + 1687 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18888.7447 + 1738 -279.617368 0.936E-04 0.310153 0.853E-03 0.005239 0.110E-04 18896.2026 + 1742 -279.617371 0.935E-04 0.310179 0.852E-03 0.005239 0.110E-04 18903.8890 + 1754 -279.617368 0.930E-04 0.310159 0.847E-03 0.005239 0.110E-04 18921.7308 + 1769 -279.617355 0.925E-04 0.310031 0.843E-03 0.005237 0.109E-04 18926.7807 + 1770 -279.617355 0.925E-04 0.310030 0.842E-03 0.005237 0.109E-04 18954.1756 + 1771 -279.617356 0.924E-04 0.310036 0.842E-03 0.005237 0.109E-04 18961.8001 + 1779 -279.617355 0.922E-04 0.310025 0.839E-03 0.005237 0.109E-04 18974.1376 + 1782 -279.617359 0.922E-04 0.310047 0.839E-03 0.005238 0.109E-04 18976.3536 + 1786 -279.617358 0.921E-04 0.310043 0.838E-03 0.005238 0.109E-04 18985.7594 + 1789 -279.617360 0.919E-04 0.310066 0.837E-03 0.005238 0.109E-04 18994.5082 + 1798 -279.617359 0.916E-04 0.310049 0.834E-03 0.005238 0.108E-04 19019.1391 + 1814 -279.617350 0.911E-04 0.309961 0.829E-03 0.005237 0.108E-04 19045.2650 + 1817 -279.617352 0.912E-04 0.309978 0.829E-03 0.005237 0.108E-04 19049.6589 + 1818 -279.617353 0.911E-04 0.309988 0.829E-03 0.005237 0.108E-04 19058.6901 + 1824 -279.617349 0.910E-04 0.309954 0.827E-03 0.005237 0.107E-04 19070.8636 + 1829 -279.617352 0.909E-04 0.309983 0.827E-03 0.005237 0.107E-04 19078.1247 + 1834 -279.617361 0.908E-04 0.310047 0.825E-03 0.005238 0.107E-04 19088.7758 + 1848 -279.617375 0.906E-04 0.310154 0.824E-03 0.005240 0.107E-04 19116.1994 + 1861 -279.617354 0.903E-04 0.309977 0.821E-03 0.005238 0.107E-04 19139.9964 + 1865 -279.617352 0.902E-04 0.309961 0.820E-03 0.005237 0.107E-04 19154.6446 + 1875 -279.617346 0.898E-04 0.309896 0.817E-03 0.005237 0.106E-04 19173.9076 + 1885 -279.617353 0.896E-04 0.309961 0.814E-03 0.005238 0.106E-04 19179.7302 + 1899 -279.617338 0.894E-04 0.309827 0.812E-03 0.005236 0.106E-04 19204.3198 + 1912 -279.617332 0.879E-04 0.309783 0.800E-03 0.005235 0.104E-04 19228.9079 + 1917 -279.617329 0.877E-04 0.309754 0.799E-03 0.005235 0.104E-04 19234.0919 + 1921 -279.617336 0.876E-04 0.309816 0.798E-03 0.005235 0.103E-04 19244.5746 + 1929 -279.617351 0.876E-04 0.309957 0.797E-03 0.005237 0.103E-04 19258.4115 + 1930 -279.617348 0.876E-04 0.309933 0.797E-03 0.005237 0.103E-04 19261.7349 + 1931 -279.617349 0.875E-04 0.309944 0.797E-03 0.005237 0.103E-04 19272.4284 + 1950 -279.617339 0.872E-04 0.309850 0.793E-03 0.005236 0.103E-04 19291.6627 + 1963 -279.617337 0.868E-04 0.309830 0.789E-03 0.005235 0.103E-04 19318.8647 + 1964 -279.617337 0.867E-04 0.309825 0.789E-03 0.005235 0.102E-04 19325.2073 + 1974 -279.617336 0.864E-04 0.309825 0.786E-03 0.005235 0.102E-04 19334.9293 + 1982 -279.617333 0.862E-04 0.309803 0.785E-03 0.005235 0.102E-04 19352.7092 + 1988 -279.617332 0.861E-04 0.309788 0.784E-03 0.005235 0.102E-04 19359.2524 + 1990 -279.617331 0.860E-04 0.309769 0.783E-03 0.005235 0.102E-04 19362.9862 + 2001 -279.617333 0.858E-04 0.309774 0.780E-03 0.005235 0.101E-04 19391.9322 + 2017 -279.617343 0.854E-04 0.309860 0.777E-03 0.005236 0.101E-04 19409.6484 + 2018 -279.617342 0.854E-04 0.309852 0.777E-03 0.005236 0.101E-04 19412.2572 + 2021 -279.617342 0.852E-04 0.309850 0.776E-03 0.005236 0.101E-04 19415.0501 + 2027 -279.617347 0.850E-04 0.309891 0.774E-03 0.005237 0.100E-04 19434.5562 + 2038 -279.617349 0.849E-04 0.309880 0.772E-03 0.005237 0.100E-04 19443.1440 + 2042 -279.617351 0.848E-04 0.309905 0.771E-03 0.005238 0.100E-04 19448.9687 + 2045 -279.617352 0.847E-04 0.309912 0.770E-03 0.005238 0.100E-04 19453.1812 + 2059 -279.617360 0.843E-04 0.309948 0.766E-03 0.005239 0.997E-05 19455.0871 + 2061 -279.617360 0.843E-04 0.309951 0.766E-03 0.005239 0.996E-05 19481.3746 + 2071 -279.617356 0.840E-04 0.309924 0.764E-03 0.005239 0.994E-05 19496.4322 + 2073 -279.617358 0.840E-04 0.309930 0.763E-03 0.005239 0.993E-05 19509.4069 + 2081 -279.617363 0.838E-04 0.310002 0.763E-03 0.005239 0.990E-05 19515.0479 + 2086 -279.617361 0.837E-04 0.309972 0.762E-03 0.005239 0.989E-05 19521.8591 + 2091 -279.617358 0.836E-04 0.309947 0.761E-03 0.005239 0.987E-05 19533.8087 + 2097 -279.617351 0.837E-04 0.309890 0.762E-03 0.005238 0.988E-05 19538.4708 + 2117 -279.617371 0.824E-04 0.310073 0.753E-03 0.005240 0.970E-05 19541.0450 + 2118 -279.617370 0.824E-04 0.310068 0.753E-03 0.005240 0.969E-05 19559.2740 + 2121 -279.617375 0.824E-04 0.310100 0.752E-03 0.005241 0.970E-05 19564.4410 + 2142 -279.617384 0.819E-04 0.310149 0.748E-03 0.005242 0.965E-05 19580.8104 + 2147 -279.617384 0.818E-04 0.310148 0.747E-03 0.005242 0.963E-05 19583.1619 + 2156 -279.617394 0.817E-04 0.310244 0.746E-03 0.005243 0.963E-05 19592.7180 + 2162 -279.617401 0.816E-04 0.310304 0.745E-03 0.005244 0.962E-05 19603.7068 + 2189 -279.617401 0.813E-04 0.310308 0.742E-03 0.005244 0.957E-05 19620.9830 + 2205 -279.617396 0.809E-04 0.310256 0.739E-03 0.005244 0.952E-05 19622.3488 + 2244 -279.617398 0.802E-04 0.310275 0.732E-03 0.005244 0.946E-05 19647.4937 + 2269 -279.617384 0.798E-04 0.310176 0.728E-03 0.005242 0.941E-05 19663.2703 + 2272 -279.617382 0.798E-04 0.310161 0.727E-03 0.005242 0.940E-05 19664.4158 + 2285 -279.617389 0.794E-04 0.310207 0.724E-03 0.005243 0.937E-05 19665.7424 + 2286 -279.617390 0.794E-04 0.310222 0.724E-03 0.005243 0.936E-05 19685.6763 + 2297 -279.617403 0.794E-04 0.310332 0.724E-03 0.005244 0.936E-05 19694.0124 + 2304 -279.617410 0.793E-04 0.310384 0.723E-03 0.005245 0.934E-05 19699.6669 + 2324 -279.617420 0.789E-04 0.310469 0.719E-03 0.005246 0.931E-05 19708.0096 + 2370 -279.617428 0.774E-04 0.310559 0.707E-03 0.005247 0.910E-05 19732.2899 + 2371 -279.617429 0.773E-04 0.310569 0.707E-03 0.005247 0.909E-05 19773.0433 + 2463 -279.617440 0.759E-04 0.310663 0.694E-03 0.005249 0.891E-05 19778.2197 + 2481 -279.617443 0.756E-04 0.310700 0.691E-03 0.005249 0.888E-05 19779.2776 + 2486 -279.617449 0.755E-04 0.310750 0.691E-03 0.005249 0.887E-05 19781.1447 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 5.249066995379376E-003 + ------- + +.. >>>>> [ RES MEM : 15.626400 GB ] [ VIRT MEM : 27.518402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 199756.730815 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 20971470 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.626411 GB ] [ VIRT MEM : 27.518402 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 199757.263580 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 20971470 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9564626236022435 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.57806081 +# PT2 -0.03938589 0.00007535 +# rPT2 -0.03918023 0.00007496 +# +# E+PT2 -279.61744669 0.00007535 +# E+rPT2 -279.61724103 0.00007496 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 2.917858321338894E-003 + E = -279.578060807311 + Variance = 0.310738010838916 +/- 6.894047377590461E-004 + PT norm = 7.245044510131995E-002 +/- 6.107212928008558E-005 + PT2 = -3.938588694825716E-002 +/- 7.534986129870208E-005 + rPT2 = -3.918022731021167E-002 +/- 7.495641008045663E-005 + E+PT2 = -279.617446694259 +/- 7.534986129870208E-005 + E+rPT2 = -279.617241034621 +/- 7.495641008045663E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.49058928118 + Vee = 305.462785570759 + Vecp = 0.000000000000000E+000 + T = 279.342016488198 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0458 -279.63431083 + -0.0531 -279.63510803 + -0.0611 -279.63509002 + -0.0703 -279.63454880 + -0.0803 -279.63400678 + -0.0915 -279.63350842 + -0.1039 -279.63302236 + =========== =================== + +* Number of unique alpha determinants 1789711 +* Number of unique beta determinants 1790197 + +.. >>>>> [ RES MEM : 22.385044 GB ] [ VIRT MEM : 33.503609 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200790.039914 s ] [ CPU TIME: ************** s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 68.14676951617002 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5780608073 0.002918 0.122E-02 + 1 -279.5863351667 0.002467 0.973E-04 + 2 -279.5865084280 0.002490 0.903E-05 + 3 -279.5865338318 0.002510 0.134E-05 + 4 -279.5865396084 0.002511 0.360E-06 + 5 -279.5865410810 0.002506 0.835E-07 + 6 -279.5865414322 0.002504 0.217E-07 + 7 -279.5865415244 0.002503 0.592E-08 + 8 -279.5865415503 0.002503 0.184E-08 + 9 -279.5865415579 0.002503 0.543E-09 + 10 -279.5865415603 0.002503 0.175E-09 + 11 -279.5865415611 0.002502 0.503E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 68.052040 GB ] [ VIRT MEM : 84.815834 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211128.227469 s ] [ CPU TIME: ************** s ] <<<<< .. + + +.. >>>>> [ RES MEM : 22.114552 GB ] [ VIRT MEM : 33.250874 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211132.722320 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Energy of state 1 -279.5865415610721 +* S^2 of state 1 0.2502449180749990E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 22.082851 GB ] [ VIRT MEM : 33.190617 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211459.637454 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942929 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.096134 GB ] [ VIRT MEM : 33.977596 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211484.518473 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942929 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.5865415610721 + +.. >>>>> [ RES MEM : 29.409691 GB ] [ VIRT MEM : 40.214886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211515.565038 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942929 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 29.409691 GB ] [ VIRT MEM : 40.214886 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 211516.473170 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942929 +* pt2_n_tasks_max 870 +* Number of tasks 42715047 +* Number of fragmented tasks 14420 +* Number of threads for PT2 128 +* Memory (Gb) 55.81548301812261 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== + 3 -279.622972 0.266E-02 0.298359 0.209E-01 0.004689 0.375E-03 4425.1825 + 4 -279.621484 0.242E-02 0.283459 0.216E-01 0.004531 0.305E-03 5174.5537 + 5 -279.622303 0.203E-02 0.293224 0.194E-01 0.004597 0.241E-03 5818.8958 + 6 -279.622083 0.165E-02 0.292036 0.156E-01 0.004562 0.198E-03 6506.6855 + 7 -279.622002 0.138E-02 0.292129 0.131E-01 0.004539 0.167E-03 6956.4889 + 8 -279.621762 0.121E-02 0.289607 0.115E-01 0.004513 0.146E-03 7602.3013 + 9 -279.621653 0.107E-02 0.288188 0.102E-01 0.004504 0.129E-03 8204.3588 + 10 -279.621541 0.962E-03 0.286113 0.938E-02 0.004505 0.115E-03 8365.4309 + 11 -279.621463 0.872E-03 0.285701 0.847E-02 0.004491 0.104E-03 8496.3513 + 12 -279.622327 0.119E-02 0.292735 0.105E-01 0.004598 0.145E-03 8855.3984 + 13 -279.622038 0.113E-02 0.289848 0.101E-01 0.004569 0.137E-03 8932.1200 + 14 -279.622119 0.105E-02 0.291368 0.948E-02 0.004570 0.127E-03 9278.6726 + 15 -279.621659 0.108E-02 0.287587 0.962E-02 0.004510 0.133E-03 9569.0179 + 17 -279.621687 0.954E-03 0.287721 0.856E-02 0.004514 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0.271786 0.988E-03 0.004334 0.125E-04 36474.4890 + 1349 -279.620010 0.107E-03 0.271800 0.988E-03 0.004334 0.125E-04 36511.1212 + 1350 -279.620011 0.107E-03 0.271801 0.987E-03 0.004334 0.125E-04 36515.1573 + 1352 -279.620008 0.107E-03 0.271789 0.986E-03 0.004334 0.125E-04 36524.1948 + 1359 -279.620007 0.107E-03 0.271783 0.985E-03 0.004334 0.124E-04 36577.8680 + 1365 -279.619999 0.107E-03 0.271714 0.982E-03 0.004333 0.124E-04 36582.1683 + 1369 -279.620009 0.106E-03 0.271801 0.981E-03 0.004334 0.124E-04 36613.5555 + 1372 -279.620012 0.106E-03 0.271826 0.980E-03 0.004334 0.124E-04 36649.5378 + 1378 -279.620018 0.106E-03 0.271883 0.978E-03 0.004335 0.123E-04 36688.2126 + 1380 -279.620017 0.106E-03 0.271881 0.977E-03 0.004335 0.123E-04 36696.1283 + 1386 -279.620022 0.105E-03 0.271930 0.973E-03 0.004335 0.123E-04 36732.5525 + 1388 -279.620020 0.105E-03 0.271909 0.971E-03 0.004335 0.123E-04 36745.7181 + 1389 -279.620022 0.105E-03 0.271935 0.971E-03 0.004335 0.123E-04 36751.2716 + 1390 -279.620026 0.105E-03 0.271980 0.971E-03 0.004336 0.123E-04 36755.6161 + 1395 -279.620026 0.105E-03 0.271965 0.969E-03 0.004336 0.122E-04 36780.0863 + 1396 -279.620024 0.105E-03 0.271953 0.969E-03 0.004335 0.122E-04 36786.3717 + 1400 -279.620028 0.105E-03 0.271997 0.968E-03 0.004336 0.122E-04 36824.2135 + 1407 -279.620014 0.105E-03 0.271871 0.965E-03 0.004334 0.122E-04 36858.9171 + 1409 -279.620012 0.104E-03 0.271848 0.964E-03 0.004334 0.122E-04 36865.9919 + 1416 -279.620014 0.104E-03 0.271875 0.961E-03 0.004334 0.121E-04 36904.2947 + 1417 -279.620014 0.104E-03 0.271878 0.960E-03 0.004334 0.121E-04 36916.1369 + 1419 -279.620019 0.104E-03 0.271914 0.959E-03 0.004335 0.121E-04 36924.7516 + 1420 -279.620020 0.104E-03 0.271917 0.959E-03 0.004335 0.121E-04 36932.8803 + 1422 -279.620023 0.104E-03 0.271933 0.957E-03 0.004335 0.121E-04 36950.4039 + 1424 -279.620026 0.104E-03 0.271967 0.956E-03 0.004336 0.121E-04 36955.2347 + 1431 -279.620029 0.104E-03 0.271988 0.956E-03 0.004336 0.121E-04 36997.0651 + 1437 -279.620028 0.103E-03 0.272002 0.953E-03 0.004336 0.120E-04 37026.7615 + 1438 -279.620027 0.103E-03 0.271987 0.952E-03 0.004336 0.120E-04 37031.6806 + 1439 -279.620026 0.103E-03 0.271977 0.952E-03 0.004335 0.120E-04 37033.2010 + 1446 -279.620033 0.103E-03 0.272048 0.950E-03 0.004336 0.120E-04 37085.0429 + 1448 -279.620035 0.103E-03 0.272068 0.949E-03 0.004337 0.120E-04 37100.9797 + 1449 -279.620034 0.103E-03 0.272063 0.949E-03 0.004336 0.120E-04 37105.7688 + 1453 -279.620037 0.103E-03 0.272096 0.947E-03 0.004336 0.119E-04 37119.8223 + 1454 -279.620037 0.103E-03 0.272106 0.947E-03 0.004336 0.119E-04 37123.1636 + 1461 -279.620035 0.102E-03 0.272106 0.945E-03 0.004336 0.119E-04 37169.3430 + 1462 -279.620034 0.102E-03 0.272095 0.945E-03 0.004336 0.119E-04 37171.9205 + 1466 -279.620036 0.102E-03 0.272101 0.943E-03 0.004336 0.119E-04 37201.7919 + 1467 -279.620037 0.102E-03 0.272108 0.942E-03 0.004336 0.119E-04 37208.9273 + 1476 -279.620046 0.102E-03 0.272193 0.939E-03 0.004337 0.118E-04 37250.6752 + 1477 -279.620050 0.102E-03 0.272226 0.939E-03 0.004338 0.118E-04 37255.9316 + 1479 -279.620044 0.102E-03 0.272174 0.938E-03 0.004337 0.118E-04 37274.6453 + 1480 -279.620042 0.102E-03 0.272152 0.938E-03 0.004337 0.118E-04 37278.5370 + 1481 -279.620046 0.102E-03 0.272201 0.938E-03 0.004337 0.118E-04 37292.2134 + 1482 -279.620046 0.102E-03 0.272200 0.938E-03 0.004337 0.118E-04 37294.6483 + 1492 -279.620046 0.101E-03 0.272211 0.937E-03 0.004337 0.118E-04 37352.7726 + 1497 -279.620043 0.101E-03 0.272183 0.935E-03 0.004337 0.118E-04 37369.4833 + 1499 -279.620044 0.101E-03 0.272187 0.934E-03 0.004337 0.118E-04 37392.8117 + 1506 -279.620042 0.101E-03 0.272193 0.931E-03 0.004337 0.117E-04 37423.3242 + 1507 -279.620044 0.101E-03 0.272222 0.931E-03 0.004337 0.117E-04 37427.8559 + 1514 -279.620048 0.100E-03 0.272254 0.928E-03 0.004337 0.117E-04 37447.6718 + 1515 -279.620044 0.101E-03 0.272207 0.929E-03 0.004337 0.117E-04 37451.8930 + 1519 -279.620037 0.100E-03 0.272154 0.928E-03 0.004336 0.117E-04 37464.1869 + 1520 -279.620035 0.100E-03 0.272129 0.927E-03 0.004336 0.117E-04 37466.5288 + 1527 -279.620048 0.997E-04 0.272239 0.922E-03 0.004337 0.116E-04 37516.4626 + 1528 -279.620048 0.997E-04 0.272236 0.922E-03 0.004337 0.116E-04 37525.3582 + 1531 -279.620052 0.996E-04 0.272274 0.921E-03 0.004338 0.116E-04 37551.6127 + 1535 -279.620058 0.994E-04 0.272316 0.919E-03 0.004339 0.116E-04 37576.7154 + 1542 -279.620061 0.992E-04 0.272337 0.918E-03 0.004339 0.115E-04 37601.4349 + 1546 -279.620065 0.990E-04 0.272369 0.916E-03 0.004340 0.115E-04 37635.7129 + 1547 -279.620065 0.989E-04 0.272381 0.915E-03 0.004340 0.115E-04 37718.4892 + 1584 -279.620043 0.975E-04 0.272184 0.902E-03 0.004337 0.113E-04 37725.1203 + 1586 -279.620047 0.975E-04 0.272229 0.902E-03 0.004337 0.113E-04 37726.8638 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.337636747297577E-003 + ------- + +.. >>>>> [ RES MEM : 27.589806 GB ] [ VIRT MEM : 40.312069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249409.019340 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of generators 41942929 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 27.589817 GB ] [ VIRT MEM : 40.312069 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249409.996302 s ] [ CPU TIME: ************** s ] <<<<< .. + +* Number of selectors 41942929 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9630366496704690 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.58654156 +# PT2 -0.03350727 0.00009744 +# rPT2 -0.03336256 0.00009702 +# +# E+PT2 -279.62004883 0.00009744 +# E+rPT2 -279.61990412 0.00009702 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 2.502449180749990E-003 + E = -279.586541561072 + Variance = 0.272242312430595 +/- 9.014427371146875E-004 + PT norm = 6.586073752470115E-002 +/- 8.590605430465666E-005 + PT2 = -3.350727004172710E-002 +/- 9.744310843663853E-005 + rPT2 = -3.336255539546000E-002 +/- 9.702226111153523E-005 + E+PT2 = -279.620048831114 +/- 9.744310843663853E-005 + E+rPT2 = -279.619904116468 +/- 9.702226111153523E-005 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.49743997459 + Vee = 305.442610634972 + Vecp = 0.000000000000000E+000 + T = 279.360561363635 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0392 -279.63517607 + -0.0458 -279.63474995 + -0.0531 -279.63505007 + -0.0611 -279.63505649 + -0.0703 -279.63468851 + -0.0803 -279.63425876 + -0.0915 -279.63382784 + =========== =================== + +Wall time: 69:19:31 + diff --git a/output/triazine_opt.fci2.out b/output/triazine_opt.fci2.out new file mode 100644 index 0000000..b0f01c7 --- /dev/null +++ b/output/triazine_opt.fci2.out @@ -0,0 +1,1635 @@ +Master : irene4014 +Slaves : irene5132,irene5780,irene4069,irene5677,irene5678,irene5781,irene5675,irene5784,irene5679 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 triazine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 24/06/2021 22:42:33 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : triazine_opt + + +Task server running : tcp://10.131.0.15:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000293 s ] [ CPU TIME: 0.043115 s ] <<<<< .. + +* mo_num 99 + MO map initialized: 12253725 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018841 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.095299 s ] [ CPU TIME: 0.278347 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.130744 s ] [ CPU TIME: 4.781927 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.173647 s ] [ CPU TIME: 10.230680 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019005 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.181968 s ] [ CPU TIME: 11.285276 s ] <<<<< .. + + AO map initialized : 15487395 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.185737 s ] [ CPU TIME: 11.762262 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.186471 s ] [ CPU TIME: 11.855984 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.190109 s ] [ CPU TIME: 12.303138 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.190771 s ] [ CPU TIME: 12.389200 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019341 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.195326 s ] [ CPU TIME: 12.906989 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019390 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.201741 s ] [ CPU TIME: 13.668395 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019390 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.220118 s ] [ CPU TIME: 16.002633 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019562 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.276823 s ] [ CPU TIME: 23.196324 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022038 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.360511 s ] [ CPU TIME: 27.973343 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022278 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.385099 s ] [ CPU TIME: 31.093920 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022320 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.409551 s ] [ CPU TIME: 34.200917 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022324 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.412619 s ] [ CPU TIME: 34.591124 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022346 GB ] [ VIRT MEM : 8.801796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.415690 s ] [ CPU TIME: 34.980877 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -1.118759 -0.645916 +C 6.000000 0.000000 0.000000 1.291831 +C 6.000000 0.000000 1.118759 -0.645916 +N 7.000000 0.000000 -1.188663 0.686275 +N 7.000000 0.000000 1.188663 0.686275 +N 7.000000 0.000000 0.000000 -1.372550 +H 1.000000 0.000000 2.054778 -1.186327 +H 1.000000 0.000000 -2.054778 -1.186327 +H 1.000000 0.000000 0.000000 2.372653 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0808 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 93.1132259368896 MB + Number of AO integrals : 8083149 + cpu time : 333.863842000000 s + wall time : 2.90341281890869 s ( x 114.990138441798 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.143673 GB ] [ VIRT MEM : 8.968220 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.153287 s ] [ CPU TIME: 345.193090 s ] <<<<< .. + + Read mo_coef + Buffers : 34.05917 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.906090 GB ] [ VIRT MEM : 11.633564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.439513 s ] [ CPU TIME: 352.671814 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.906090 GB ] [ VIRT MEM : 11.633564 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.443378 s ] [ CPU TIME: 353.166732 s ] <<<<< .. + + 23.80952 % in 3.53353190422058 s 233.729133605957 MB + Molecular integrals provided: + Size of MO map 233.729171752930 MB + Number of MO integrals: 12252387 + cpu time : 404.584415000000 s + wall time : 4.54954814910889 s ( x 88.9284829481902 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.986320 GB ] [ VIRT MEM : 9.854305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.699355 s ] [ CPU TIME: 757.905228 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.986320 GB ] [ VIRT MEM : 9.854305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.707998 s ] [ CPU TIME: 759.002031 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 41943040 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.986320 GB ] [ VIRT MEM : 9.854305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.733404 s ] [ CPU TIME: 762.230949 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.986320 GB ] [ VIRT MEM : 9.854305 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.734364 s ] [ CPU TIME: 762.352754 s ] <<<<< .. + +* Dimension of the psi arrays 41943040 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 3.489933 GB ] [ VIRT MEM : 12.355289 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 177.965473 s ] [ CPU TIME: 2274.563056 s ] <<<<< .. + + Read psi_coef 41943040 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 4.114929 GB ] [ VIRT MEM : 12.981274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.771536 s ] [ CPU TIME: 2692.346014 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 4.114929 GB ] [ VIRT MEM : 12.981274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.782448 s ] [ CPU TIME: 2692.346472 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.114929 GB ] [ VIRT MEM : 12.981274 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 220.809458 s ] [ CPU TIME: 2692.346747 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 1789711 +* Number of unique beta determinants 1790197 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 11.248264 GB ] [ VIRT MEM : 23.704758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 267.981738 s ] [ CPU TIME: 4880.127524 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 11.248264 GB ] [ VIRT MEM : 23.704758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 267.982557 s ] [ CPU TIME: 4880.211920 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 11.248264 GB ] [ VIRT MEM : 23.704758 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 267.984328 s ] [ CPU TIME: 4880.386120 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 11.258568 GB ] [ VIRT MEM : 23.760242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268.158605 s ] [ CPU TIME: 4902.416369 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 11.258568 GB ] [ VIRT MEM : 23.760242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268.160373 s ] [ CPU TIME: 4902.642523 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 11.260021 GB ] [ VIRT MEM : 23.760242 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 268.247482 s ] [ CPU TIME: 4913.792489 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 10.978767 GB ] [ VIRT MEM : 21.023643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1154.120945 s ] [ CPU TIME: 6331.166721 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 10.978767 GB ] [ VIRT MEM : 21.023643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1154.121226 s ] [ CPU TIME: 6331.209244 s ] <<<<< .. + +* Nuclear repulsion energy 212.1077264149157 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 10.978767 GB ] [ VIRT MEM : 21.023643 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1154.122187 s ] [ CPU TIME: 6331.331075 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 13.323330 GB ] [ VIRT MEM : 23.369854 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1155.957129 s ] [ CPU TIME: 6361.177637 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.326530 GB ] [ VIRT MEM : 23.369987 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1156.242917 s ] [ CPU TIME: 6383.874504 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 14.557617 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.504694 s ] [ CPU TIME: 6488.514763 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.557617 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.505377 s ] [ CPU TIME: 6488.515047 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.557617 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.505987 s ] [ CPU TIME: 6488.515299 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.557617 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.506579 s ] [ CPU TIME: 6488.515543 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 14.557617 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.651716 s ] [ CPU TIME: 6488.515830 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 14.557617 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.653236 s ] [ CPU TIME: 6488.516121 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 14.557617 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.653812 s ] [ CPU TIME: 6488.516353 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 14.557617 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.654437 s ] [ CPU TIME: 6488.516594 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 14.578171 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.665049 s ] [ CPU TIME: 6489.822058 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 14.578171 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.665732 s ] [ CPU TIME: 6489.912775 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 14.578171 GB ] [ VIRT MEM : 24.577465 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1164.666382 s ] [ CPU TIME: 6489.994861 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 15.827038 GB ] [ VIRT MEM : 25.826702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1165.059691 s ] [ CPU TIME: 6514.793611 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 16.132408 GB ] [ VIRT MEM : 26.139694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1165.485829 s ] [ CPU TIME: 6569.304461 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 16.132408 GB ] [ VIRT MEM : 26.139694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1165.489269 s ] [ CPU TIME: 6569.745593 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 16.132408 GB ] [ VIRT MEM : 26.139694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1165.491949 s ] [ CPU TIME: 6570.085392 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.132454 GB ] [ VIRT MEM : 26.139694 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1165.492203 s ] [ CPU TIME: 6570.119547 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41943040 +* Number of threads for diagonalization 128 +* Memory(Gb) 68.14676951617002 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5865415610 0.002502 0.619E-10 + 1 -279.5865415612 0.002502 0.219E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 43.043262 GB ] [ VIRT MEM : 77.487957 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2940.833757 s ] [ CPU TIME: 10521.408730 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.855709 GB ] [ VIRT MEM : 25.922997 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2942.241948 s ] [ CPU TIME: 10522.811874 s ] <<<<< .. + +* Energy of state 1 -279.5865415612209 +* S^2 of state 1 0.2502454966131225E-02 +* Saved determinants 41943040 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 14.261543 GB ] [ VIRT MEM : 24.299255 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3219.197827 s ] [ CPU TIME: 12266.320361 s ] <<<<< .. + +* Number of generators 41942932 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 15.980358 GB ] [ VIRT MEM : 26.019482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3220.631396 s ] [ CPU TIME: 12279.455506 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 16.297577 GB ] [ VIRT MEM : 26.332474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3221.086723 s ] [ CPU TIME: 12337.676574 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 16.297577 GB ] [ VIRT MEM : 26.332474 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3221.087656 s ] [ CPU TIME: 12337.800904 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.293579 GB ] [ VIRT MEM : 26.339725 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3244.144878 s ] [ CPU TIME: 12641.067783 s ] <<<<< .. + +* Number of selectors 41942932 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 21.928127 GB ] [ VIRT MEM : 31.966217 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3246.696638 s ] [ CPU TIME: 12669.410640 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.5865415612209 + +.. >>>>> [ RES MEM : 25.844856 GB ] [ VIRT MEM : 35.877201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3269.629207 s ] [ CPU TIME: 14806.600473 s ] <<<<< .. + +* Number of generators 41942932 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 25.844856 GB ] [ VIRT MEM : 35.877201 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3270.492095 s ] [ CPU TIME: 14807.462992 s ] <<<<< .. + +* Number of selectors 41942932 +* pt2_n_tasks_max 870 +* Number of tasks 42715050 +* Number of fragmented tasks 14420 +* Number of threads for PT2 128 +* Memory (Gb) 55.81548312172293 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 93 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 55.606987 GB ] [ VIRT MEM : 75.625896 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3377.207029 s ] [ CPU TIME: 16774.548651 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 67.160809 GB ] [ VIRT MEM : 94.574169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3382.749062 s ] [ CPU TIME: 17391.314046 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 67.164585 GB ] [ VIRT MEM : 94.574169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3382.750432 s ] [ CPU TIME: 17391.494863 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 67.167103 GB ] [ VIRT MEM : 94.574169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3382.751519 s ] [ CPU TIME: 17391.633457 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 67.168865 GB ] [ VIRT MEM : 94.574169 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3382.752409 s ] [ CPU TIME: 17391.748138 s ] <<<<< .. + + 3 -279.617557 0.495E-02 0.251227 0.365E-01 0.004047 0.670E-03 4719.6025 + 4 -279.617508 0.332E-02 0.249692 0.245E-01 0.004049 0.450E-03 5509.6143 + 5 -279.617850 0.254E-02 0.253137 0.189E-01 0.004083 0.342E-03 6193.6775 + 6 -279.618795 0.227E-02 0.262638 0.183E-01 0.004176 0.292E-03 6945.9684 + 7 -279.619483 0.204E-02 0.271115 0.177E-01 0.004231 0.251E-03 7422.5218 + 8 -279.619003 0.182E-02 0.265645 0.162E-01 0.004189 0.221E-03 8111.6488 + 9 -279.619476 0.167E-02 0.268293 0.145E-01 0.004263 0.208E-03 8773.4999 + 10 -279.619231 0.151E-02 0.265446 0.132E-01 0.004242 0.187E-03 8932.2923 + 11 -279.619695 0.144E-02 0.268763 0.124E-01 0.004306 0.181E-03 9093.3056 + 12 -279.620016 0.136E-02 0.270556 0.115E-01 0.004357 0.173E-03 9467.2715 + 13 -279.620309 0.128E-02 0.273304 0.109E-01 0.004389 0.162E-03 9581.1602 + 14 -279.620041 0.122E-02 0.270598 0.105E-01 0.004362 0.152E-03 9939.6094 + 15 -279.620486 0.122E-02 0.275228 0.108E-01 0.004403 0.148E-03 10207.5109 + 16 -279.620729 0.116E-02 0.277380 0.103E-01 0.004431 0.141E-03 10247.5000 + 17 -279.620824 0.110E-02 0.278244 0.973E-02 0.004445 0.133E-03 10374.7405 + 18 -279.621161 0.109E-02 0.281405 0.971E-02 0.004483 0.131E-03 10549.9120 + 19 -279.621006 0.104E-02 0.279537 0.939E-02 0.004471 0.124E-03 11045.6944 + 20 -279.621010 0.987E-03 0.279909 0.891E-02 0.004467 0.118E-03 11462.8450 + 21 -279.620849 0.952E-03 0.278606 0.857E-02 0.004447 0.114E-03 11525.8914 + 22 -279.620536 0.960E-03 0.275800 0.865E-02 0.004410 0.115E-03 11656.0199 + 23 -279.620555 0.917E-03 0.275645 0.826E-02 0.004416 0.110E-03 11751.3190 + 24 -279.620473 0.882E-03 0.274839 0.796E-02 0.004407 0.105E-03 11948.1552 + 25 -279.620666 0.868E-03 0.276351 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0.004406 0.764E-04 14662.7941 + 39 -279.620472 0.626E-03 0.275411 0.563E-02 0.004400 0.747E-04 14787.0150 + 40 -279.620472 0.610E-03 0.275277 0.549E-02 0.004401 0.728E-04 14899.3924 + 41 -279.620612 0.611E-03 0.276452 0.549E-02 0.004418 0.730E-04 15142.9715 + 42 -279.620603 0.597E-03 0.276435 0.535E-02 0.004416 0.713E-04 15328.5746 + 43 -279.620688 0.589E-03 0.277443 0.532E-02 0.004422 0.699E-04 15557.9984 + 44 -279.620623 0.579E-03 0.276806 0.524E-02 0.004415 0.687E-04 15655.4763 + 45 -279.620533 0.573E-03 0.276151 0.517E-02 0.004403 0.682E-04 15725.7579 + 46 -279.620440 0.568E-03 0.275436 0.511E-02 0.004390 0.679E-04 15774.0409 + 47 -279.620371 0.560E-03 0.274994 0.502E-02 0.004380 0.672E-04 16014.2130 + 48 -279.620217 0.571E-03 0.273654 0.510E-02 0.004361 0.685E-04 16080.8285 + 49 -279.620292 0.564E-03 0.274161 0.502E-02 0.004371 0.679E-04 16169.1866 + 50 -279.620466 0.579E-03 0.275537 0.511E-02 0.004393 0.700E-04 16301.6268 + 51 -279.620545 0.574E-03 0.276290 0.507E-02 0.004402 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0.004357 0.819E-05 45107.0511 + 3232 -279.620233 0.709E-04 0.274084 0.658E-03 0.004357 0.818E-05 45114.7211 + 3235 -279.620232 0.710E-04 0.274082 0.658E-03 0.004357 0.819E-05 45118.0248 + 3259 -279.620236 0.706E-04 0.274123 0.655E-03 0.004357 0.815E-05 45156.1320 + 3269 -279.620238 0.706E-04 0.274140 0.655E-03 0.004358 0.814E-05 45162.4348 + 3298 -279.620239 0.703E-04 0.274147 0.652E-03 0.004358 0.811E-05 45203.8692 + 3315 -279.620239 0.702E-04 0.274148 0.651E-03 0.004358 0.810E-05 45219.3655 + 3316 -279.620237 0.701E-04 0.274137 0.650E-03 0.004358 0.809E-05 45232.2824 + 3341 -279.620243 0.698E-04 0.274195 0.648E-03 0.004358 0.806E-05 45269.4042 + 3353 -279.620223 0.683E-04 0.274048 0.636E-03 0.004356 0.786E-05 45279.4042 + 3358 -279.620226 0.682E-04 0.274067 0.635E-03 0.004356 0.785E-05 45282.3812 + 3361 -279.620223 0.682E-04 0.274046 0.635E-03 0.004356 0.785E-05 45289.2196 + 3389 -279.620225 0.679E-04 0.274061 0.632E-03 0.004356 0.781E-05 45320.4660 + 3395 -279.620228 0.679E-04 0.274079 0.632E-03 0.004356 0.781E-05 45350.3397 + 3425 -279.620241 0.676E-04 0.274195 0.630E-03 0.004358 0.778E-05 45379.5757 + 3438 -279.620237 0.675E-04 0.274162 0.628E-03 0.004357 0.776E-05 45384.6920 + 3448 -279.620232 0.675E-04 0.274103 0.628E-03 0.004357 0.776E-05 45406.2866 + 3477 -279.620233 0.672E-04 0.274122 0.625E-03 0.004357 0.772E-05 45436.3850 + 3478 -279.620236 0.672E-04 0.274153 0.626E-03 0.004357 0.772E-05 45526.4261 + 3566 -279.620237 0.665E-04 0.274158 0.619E-03 0.004357 0.764E-05 45527.4513 + 3586 -279.620238 0.663E-04 0.274166 0.617E-03 0.004357 0.761E-05 45529.1719 + 3587 -279.620236 0.663E-04 0.274151 0.617E-03 0.004357 0.761E-05 45532.0294 + 3590 -279.620236 0.662E-04 0.274146 0.617E-03 0.004357 0.761E-05 45535.2686 + 3591 -279.620234 0.662E-04 0.274134 0.617E-03 0.004357 0.761E-05 45536.6049 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 4.355820150804253E-003 + ------- + +.. >>>>> [ RES MEM : 25.778065 GB ] [ VIRT MEM : 38.023582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48973.102854 s ] [ CPU TIME: 5805845.250356 s ] <<<<< .. + +* Number of generators 41942932 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 25.778076 GB ] [ VIRT MEM : 38.023582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48974.032358 s ] [ CPU TIME: 5805846.179580 s ] <<<<< .. + +* Number of selectors 41942932 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9628502842273341 + +Summary at N_det = 41943040 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.58654156 +# PT2 -0.03368334 0.00006611 +# rPT2 -0.03353726 0.00006582 +# +# E+PT2 -279.62022490 0.00006611 +# E+rPT2 -279.62007882 0.00006582 +# ============ ============================= + + N_det = 41943040 + N_states = 1 + + * State 1 + < S^2 > = 2.502454966131225E-003 + E = -279.586541561221 + Variance = 0.274049453445570 +/- 6.155690958717472E-004 + PT norm = 6.599863749202897E-002 +/- 5.755504362726941E-005 + PT2 = -3.368333834004997E-002 +/- 6.610888327804052E-005 + rPT2 = -3.353725608419575E-002 +/- 6.582217372734919E-005 + E+PT2 = -279.620224899561 +/- 6.610888327804052E-005 + E+rPT2 = -279.620078817305 +/- 6.582217372734919E-005 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 27.344353 GB ] [ VIRT MEM : 38.023582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48995.819075 s ] [ CPU TIME: 5808293.445017 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.49744906477 + Vee = 305.442615926277 + Vecp = 0.000000000000000E+000 + T = 279.360565162357 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.344448 GB ] [ VIRT MEM : 38.023582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49124.242313 s ] [ CPU TIME: 5824729.231250 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.344471 GB ] [ VIRT MEM : 38.023582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49124.259715 s ] [ CPU TIME: 5824731.441646 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 27.344471 GB ] [ VIRT MEM : 38.023582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49124.339093 s ] [ CPU TIME: 5824741.515232 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 27.344475 GB ] [ VIRT MEM : 38.023582 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49124.583386 s ] [ CPU TIME: 5824772.519926 s ] <<<<< .. + +* Number of unique alpha determinants 3100727 +* Number of unique beta determinants 3102929 +* Saved determinants 83886080 + +.. >>>>> [ RES MEM : 40.375977 GB ] [ VIRT MEM : 51.005024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 53820.000794 s ] [ CPU TIME: 5839239.319926 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 133.7872131839395 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5865415612 0.002502 0.103E-02 + 1 -279.5937606237 0.002088 0.767E-04 + 2 -279.5939173166 0.002111 0.658E-05 + 3 -279.5939396688 0.002132 0.987E-06 + 4 -279.5939444687 0.002133 0.282E-06 + 5 -279.5939455826 0.002130 0.733E-07 + 6 -279.5939458657 0.002128 0.208E-07 + 7 -279.5939459466 0.002127 0.577E-08 diff --git a/output/triazine_opt.fci3.out b/output/triazine_opt.fci3.out new file mode 100644 index 0000000..7666d3a --- /dev/null +++ b/output/triazine_opt.fci3.out @@ -0,0 +1,640 @@ +Master : irene4239 +Slaves : irene4242,irene4262,irene5402,irene4240,irene4241,irene5401,irene5400,irene4261,irene5415 + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +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 triazine_opt + +as a single-node job before re-submitting the current job. + +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Date: 26/06/2021 19:25:52 +=============== +Quantum Package +=============== + +Git Commit: Merge branch 'master' into dev +Git Date : Sat Jun 19 00:36:08 2021 +0200 +Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 +EZFIO Dir : triazine_opt + + +Task server running : tcp://10.131.1.60:41279 +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.015266 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.000283 s ] [ CPU TIME: 0.042519 s ] <<<<< .. + +* mo_num 99 + MO map initialized: 12253725 +.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018833 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.046599 s ] [ CPU TIME: 0.242121 s ] <<<<< .. + +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.050764 s ] [ CPU TIME: 0.773772 s ] <<<<< .. + +* N_int 2 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.070122 s ] [ CPU TIME: 3.231760 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.103544 s ] [ CPU TIME: 7.476633 s ] <<<<< .. + + AO map initialized : 15487395 + Providing the AO integrals +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.107718 s ] [ CPU TIME: 7.999938 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.108391 s ] [ CPU TIME: 8.087609 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.112103 s ] [ CPU TIME: 8.543664 s ] <<<<< .. + +.. >>>>> [ IO READ: primitives_normalized ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.112990 s ] [ CPU TIME: 8.656098 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019352 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117997 s ] [ CPU TIME: 9.242178 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019402 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.122391 s ] [ CPU TIME: 9.752844 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019402 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.123625 s ] [ CPU TIME: 9.910380 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019573 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.126971 s ] [ CPU TIME: 10.328744 s ] <<<<< .. + +.. >>>>> [ IO READ: is_periodic ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022049 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.236920 s ] [ CPU TIME: 19.506492 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022278 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.239507 s ] [ CPU TIME: 19.838791 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022331 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.243472 s ] [ CPU TIME: 20.343135 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.022339 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.246894 s ] [ CPU TIME: 20.778089 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.022362 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.250173 s ] [ CPU TIME: 21.195377 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 -1.118759 -0.645916 +C 6.000000 0.000000 0.000000 1.291831 +C 6.000000 0.000000 1.118759 -0.645916 +N 7.000000 0.000000 -1.188663 0.686275 +N 7.000000 0.000000 1.188663 0.686275 +N 7.000000 0.000000 0.000000 -1.372550 +H 1.000000 0.000000 2.054778 -1.186327 +H 1.000000 0.000000 -2.054778 -1.186327 +H 1.000000 0.000000 0.000000 2.372653 +================ ============ ============ ============ ============ + +Minimal interatomic distance found: 1.0808 Angstrom + Sorting the map + AO integrals provided: + Size of AO map : 93.1132259368896 MB + Number of AO integrals : 8083149 + cpu time : 323.029777000000 s + wall time : 2.82902097702026 s ( x 114.184298958518 ) + + AO -> MO integrals transformation + --------------------------------- + +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.143921 GB ] [ VIRT MEM : 8.970181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2.933957 s ] [ CPU TIME: 330.549054 s ] <<<<< .. + + Read mo_coef + Buffers : 34.05917 MB / core +.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. + +.. >>>>> [ RES MEM : 0.903919 GB ] [ VIRT MEM : 11.633568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.030571 s ] [ CPU TIME: 339.770114 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.903919 GB ] [ VIRT MEM : 11.633568 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.043792 s ] [ CPU TIME: 341.452494 s ] <<<<< .. + + 98.09524 % in 2.97420406341553 s 233.495635986328 MB + Molecular integrals provided: + Size of MO map 233.724155426025 MB + Number of MO integrals: 12252444 + cpu time : 406.422529000000 s + wall time : 4.21747493743896 s ( x 96.3663175309342 ) +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 0.989666 GB ] [ VIRT MEM : 9.856213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.152492 s ] [ CPU TIME: 737.229638 s ] <<<<< .. + +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.989666 GB ] [ VIRT MEM : 9.856213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.153826 s ] [ CPU TIME: 737.399856 s ] <<<<< .. + + * mo_label MCSCF +* Number of determinants 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.989666 GB ] [ VIRT MEM : 9.856213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.176668 s ] [ CPU TIME: 740.295878 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.989666 GB ] [ VIRT MEM : 9.856213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 7.177355 s ] [ CPU TIME: 740.386884 s ] <<<<< .. + +* Dimension of the psi arrays 83886080 +Starting slaves + Read psi_det +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 5.993374 GB ] [ VIRT MEM : 14.857197 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 279.837016 s ] [ CPU TIME: 3986.075267 s ] <<<<< .. + + Read psi_coef 83886080 1 +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 7.243549 GB ] [ VIRT MEM : 16.108181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 350.485155 s ] [ CPU TIME: 4906.360922 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 7.243549 GB ] [ VIRT MEM : 16.108181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 350.485827 s ] [ CPU TIME: 4906.361213 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 7.243549 GB ] [ VIRT MEM : 16.108181 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 350.489184 s ] [ CPU TIME: 4906.361471 s ] <<<<< .. + + Read n_states_diag +* Number of unique alpha determinants 3100727 +* Number of unique beta determinants 3102929 +.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.700516 GB ] [ VIRT MEM : 35.618984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 445.575393 s ] [ CPU TIME: 9112.531628 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. + +.. >>>>> [ RES MEM : 20.700516 GB ] [ VIRT MEM : 35.618984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 445.592398 s ] [ CPU TIME: 9114.200527 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 20.700516 GB ] [ VIRT MEM : 35.618984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 445.594269 s ] [ CPU TIME: 9114.384673 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.708302 GB ] [ VIRT MEM : 35.674469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 445.779122 s ] [ CPU TIME: 9137.878587 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 20.708302 GB ] [ VIRT MEM : 35.674469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 445.786274 s ] [ CPU TIME: 9138.789512 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 20.711147 GB ] [ VIRT MEM : 35.674469 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 445.873296 s ] [ CPU TIME: 9149.928034 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 20.171055 GB ] [ VIRT MEM : 30.194412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4810.924786 s ] [ CPU TIME: 14396.851369 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 20.171055 GB ] [ VIRT MEM : 30.194412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4810.924958 s ] [ CPU TIME: 14396.851509 s ] <<<<< .. + +* Nuclear repulsion energy 212.1077264149157 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 20.171192 GB ] [ VIRT MEM : 30.194412 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4810.969402 s ] [ CPU TIME: 14396.851913 s ] <<<<< .. + +.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 24.858791 GB ] [ VIRT MEM : 34.884373 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4815.651057 s ] [ CPU TIME: 14426.284378 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.859238 GB ] [ VIRT MEM : 34.884506 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4815.885774 s ] [ CPU TIME: 14440.576656 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 27.307903 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4833.059380 s ] [ CPU TIME: 14626.211226 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.307903 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4833.074488 s ] [ CPU TIME: 14626.211717 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4833.104481 s ] [ CPU TIME: 14626.212219 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4833.116351 s ] [ CPU TIME: 14626.212604 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4833.132459 s ] [ CPU TIME: 14626.212966 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4833.166978 s ] [ CPU TIME: 14626.213379 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4833.196589 s ] [ CPU TIME: 14626.213809 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 27.307907 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4833.208845 s ] [ CPU TIME: 14626.214139 s ] <<<<< .. + +* Target maximum memory (GB) 250 +.. >>>>> [ IO READ: csf_based ] <<<<< .. + +.. >>>>> [ RES MEM : 27.319813 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4833.371487 s ] [ CPU TIME: 14646.819906 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 27.319813 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4833.433474 s ] [ CPU TIME: 14652.270738 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 27.319813 GB ] [ VIRT MEM : 37.297798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4833.456303 s ] [ CPU TIME: 14652.271067 s ] <<<<< .. + +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 29.819073 GB ] [ VIRT MEM : 39.795532 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4834.105437 s ] [ CPU TIME: 14652.906151 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 30.437378 GB ] [ VIRT MEM : 40.421024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4835.013582 s ] [ CPU TIME: 14769.053929 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 30.437378 GB ] [ VIRT MEM : 40.421024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4835.022534 s ] [ CPU TIME: 14770.193722 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 30.437378 GB ] [ VIRT MEM : 40.421024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4835.063449 s ] [ CPU TIME: 14775.390976 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.437378 GB ] [ VIRT MEM : 40.421024 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4835.063711 s ] [ CPU TIME: 14775.423445 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 83886080 +* Number of threads for diagonalization 128 +* Memory(Gb) 133.7872131839395 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 0 -279.5865415612 0.002502 0.103E-02 + 1 -279.5937951787 0.002109 0.334E-04 + 2 -279.5939198617 0.002119 0.487E-05 + 3 -279.5939387515 0.002129 0.117E-05 + 4 -279.5939442867 0.002131 0.279E-06 + 5 -279.5939455871 0.002129 0.630E-07 + 6 -279.5939458758 0.002128 0.176E-07 + 7 -279.5939459513 0.002127 0.470E-08 + 8 -279.5939459723 0.002127 0.148E-08 + 9 -279.5939459784 0.002127 0.429E-09 + 10 -279.5939459803 0.002127 0.123E-09 + 11 -279.5939459808 0.002126 0.391E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 121.789467 GB ] [ VIRT MEM : 145.590172 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48625.961134 s ] [ CPU TIME: 95870.241347 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 29.914539 GB ] [ VIRT MEM : 42.462711 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48634.428099 s ] [ CPU TIME: 95878.707283 s ] <<<<< .. + +* Energy of state 1 -279.5939459808252 +* S^2 of state 1 0.2126406269170540E-02 +* Saved determinants 83886080 +-------------------------------------------------------------------------------- + +.. >>>>> [ RES MEM : 26.782284 GB ] [ VIRT MEM : 39.337421 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49105.876863 s ] [ CPU TIME: 99656.608861 s ] <<<<< .. + +* Number of generators 83885838 +* Number of comb teeth 100 +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 30.198547 GB ] [ VIRT MEM : 42.730007 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49109.042886 s ] [ CPU TIME: 99659.603744 s ] <<<<< .. + +.. >>>>> [ IO READ: weight_selection ] <<<<< .. + +.. >>>>> [ RES MEM : 30.828869 GB ] [ VIRT MEM : 43.355499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49109.950875 s ] [ CPU TIME: 99775.714820 s ] <<<<< .. + + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 30.828922 GB ] [ VIRT MEM : 43.355499 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49110.026155 s ] [ CPU TIME: 99781.714197 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 30.814751 GB ] [ VIRT MEM : 43.304256 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49160.985459 s ] [ CPU TIME: 100377.621695 s ] <<<<< .. + +* Number of selectors 83885838 +.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. + +.. >>>>> [ RES MEM : 42.076275 GB ] [ VIRT MEM : 54.555748 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49166.868175 s ] [ CPU TIME: 100409.217717 s ] <<<<< .. + +* Number of core MOs 6 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -279.5939459808252 + +.. >>>>> [ RES MEM : 49.897335 GB ] [ VIRT MEM : 62.372982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49240.204176 s ] [ CPU TIME: 107301.326117 s ] <<<<< .. + +* Number of generators 83885838 +* Number of comb teeth 100 + +.. >>>>> [ RES MEM : 49.897335 GB ] [ VIRT MEM : 62.372982 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49241.949734 s ] [ CPU TIME: 107303.071575 s ] <<<<< .. + +* Number of selectors 83885838 +* pt2_n_tasks_max 870 +* Number of tasks 84703524 +* Number of fragmented tasks 15687 +* Number of threads for PT2 128 +* Memory (Gb) 60.38891599424183 +========== ======================= ===================== ===================== =========== + Samples Energy Variance Norm^2 Seconds +========== ======================= ===================== ===================== =========== +* Number of active MOs 93 + Active MOs: + 7 8 9 10 11 12 + 13 14 15 16 17 18 + 19 20 21 22 23 24 + 25 26 27 28 29 30 + 31 32 33 34 35 36 + 37 38 39 40 41 42 + 43 44 45 46 47 48 + 49 50 51 52 53 54 + 55 56 57 58 59 60 + 61 62 63 64 65 66 + 67 68 69 70 71 72 + 73 74 75 76 77 78 + 79 80 81 82 83 84 + 85 86 87 88 89 90 + 91 92 93 94 95 96 + 97 98 99 +* Number of virtual MOs 0 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 83.168770 GB ] [ VIRT MEM : 116.184177 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49478.963907 s ] [ CPU TIME: 112632.796273 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. + +.. >>>>> [ RES MEM : 102.049282 GB ] [ VIRT MEM : 151.266991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49489.744291 s ] [ CPU TIME: 113830.361231 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. + +.. >>>>> [ RES MEM : 102.073452 GB ] [ VIRT MEM : 151.266991 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49489.746461 s ] [ CPU TIME: 113830.642340 s ] <<<<< .. + +.. >>>>> [ IO READ: excitation_max ] <<<<< .. + +.. >>>>> [ RES MEM : 102.074245 GB ] [ VIRT MEM : 150.652729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49489.802343 s ] [ CPU TIME: 113837.219708 s ] <<<<< .. + +.. >>>>> [ IO READ: seniority_max ] <<<<< .. + +.. >>>>> [ RES MEM : 102.079533 GB ] [ VIRT MEM : 150.652729 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 49489.804352 s ] [ CPU TIME: 113837.480522 s ] <<<<< .. + + 3 -279.622844 0.357E-02 0.249770 0.366E-01 0.003523 0.358E-03 9510.4840 + 4 -279.623571 0.253E-02 0.258670 0.265E-01 0.003600 0.254E-03 11055.1473 + 5 -279.624233 0.204E-02 0.260373 0.201E-01 0.003724 0.233E-03 12453.3986 + 6 -279.622810 0.222E-02 0.246767 0.216E-01 0.003571 0.247E-03 13921.3208 + 7 -279.622933 0.187E-02 0.247414 0.181E-01 0.003588 0.208E-03 14945.7817 + 8 -279.623503 0.171E-02 0.251560 0.162E-01 0.003661 0.195E-03 16432.8760 + 9 -279.623447 0.150E-02 0.250721 0.142E-01 0.003659 0.171E-03 17707.1259 + 10 -279.622920 0.144E-02 0.245146 0.139E-01 0.003611 0.160E-03 17945.0924 + 11 -279.623059 0.131E-02 0.245757 0.126E-01 0.003632 0.146E-03 18237.3463 + 12 -279.622947 0.120E-02 0.244064 0.116E-01 0.003627 0.133E-03 19185.2596 + 13 -279.622738 0.112E-02 0.242151 0.108E-01 0.003604 0.124E-03 19370.7135 + 14 -279.622674 0.104E-02 0.241875 0.998E-02 0.003592 0.116E-03 20106.6900 + 15 -279.622679 0.965E-03 0.241769 0.927E-02 0.003596 0.108E-03 20635.0380 + 16 -279.623047 0.976E-03 0.244609 0.914E-02 0.003643 0.112E-03 20814.1337 + 17 -279.622740 0.968E-03 0.242154 0.893E-02 0.003604 0.112E-03 20941.1135 + 18 -279.622683 0.913E-03 0.241948 0.841E-02 0.003592 0.106E-03 21495.3585 + 19 -279.622657 0.863E-03 0.241215 0.798E-02 0.003596 0.101E-03 22532.0854 + 20 -279.622793 0.830E-03 0.242997 0.778E-02 0.003605 0.958E-04 23391.5685 + 21 -279.622755 0.790E-03 0.242593 0.741E-02 0.003600 0.912E-04 23596.6761 + 22 -279.622594 0.770E-03 0.240920 0.726E-02 0.003585 0.883E-04 23758.9501 + 23 -279.622667 0.739E-03 0.241355 0.694E-02 0.003596 0.851E-04 24054.4916 + 24 -279.622655 0.707E-03 0.241237 0.665E-02 0.003594 0.814E-04 24365.6694 + 25 -279.622710 0.680E-03 0.241735 0.639E-02 0.003599 0.782E-04 24614.9479 + 26 -279.622993 0.713E-03 0.244603 0.679E-02 0.003629 0.808E-04 24749.2763 + 27 -279.622766 0.724E-03 0.242705 0.680E-02 0.003601 0.827E-04 25625.3425 + 28 -279.622982 0.730E-03 0.244417 0.678E-02 0.003629 0.844E-04 26381.7226 + 29 -279.623060 0.710E-03 0.245320 0.661E-02 0.003634 0.817E-04 26971.9273 + 30 -279.623079 0.685E-03 0.245282 0.638E-02 0.003640 0.791E-04 27673.5345 + 31 -279.622865 0.697E-03 0.243127 0.654E-02 0.003618 0.796E-04 27873.3624 + 32 -279.622691 0.696E-03 0.241665 0.649E-02 0.003597 0.800E-04 28458.9187 + 33 -279.622671 0.675E-03 0.241959 0.630E-02 0.003590 0.778E-04 28621.4737 + 34 -279.622757 0.660E-03 0.242758 0.616E-02 0.003600 0.761E-04 29297.7856 + 35 -279.622843 0.646E-03 0.243631 0.604E-02 0.003609 0.744E-04 29573.3171 + 36 -279.622873 0.629E-03 0.243760 0.587E-02 0.003615 0.725E-04 29717.6943 + 37 -279.622844 0.612E-03 0.243521 0.571E-02 0.003611 0.706E-04 29948.4581 + 38 -279.622831 0.596E-03 0.243526 0.556E-02 0.003609 0.687E-04 30091.1139 + 39 -279.623017 0.610E-03 0.244984 0.562E-02 0.003634 0.713E-04 30402.7982 + 40 -279.622883 0.610E-03 0.243678 0.563E-02 0.003619 0.710E-04 30556.8276 + 41 -279.622971 0.601E-03 0.244427 0.554E-02 0.003629 0.699E-04 31086.8145 + 42 -279.623060 0.593E-03 0.244966 0.544E-02 0.003643 0.696E-04 31407.5192 + 43 -279.622988 0.584E-03 0.244524 0.533E-02 0.003632 0.688E-04 31898.6150 + 44 -279.622901 0.577E-03 0.243588 0.529E-02 0.003624 0.677E-04 31980.5174 + 45 -279.622902 0.564E-03 0.243741 0.517E-02 0.003623 0.662E-04 32253.7130 + 46 -279.622844 0.555E-03 0.242911 0.513E-02 0.003620 0.648E-04 32331.4155 + 47 -279.622803 0.544E-03 0.242426 0.504E-02 0.003617 0.635E-04 32796.3635 + 48 -279.622872 0.537E-03 0.243039 0.496E-02 0.003625 0.626E-04 32997.5374 + 49 -279.622844 0.526E-03 0.242702 0.487E-02 0.003622 0.613E-04 33088.6394 + 50 -279.622880 0.517E-03 0.243007 0.478E-02 0.003627 0.602E-04 33357.0004 + 51 -279.622783 0.515E-03 0.242123 0.477E-02 0.003616 0.600E-04 33525.5506 + 52 -279.622718 0.510E-03 0.241413 0.473E-02 0.003610 0.591E-04 33715.1087 + 53 -279.622769 0.502E-03 0.241742 0.465E-02 0.003618 0.585E-04 33894.4888 + 54 -279.622711 0.496E-03 0.241300 0.459E-02 0.003610 0.578E-04 34205.4961 + 55 -279.622658 0.490E-03 0.240802 0.453E-02 0.003605 0.570E-04 34381.4885 +========== ======================= ===================== ===================== =========== + Overlap of perturbed states: + 3.597146477391121E-003 + ------- + +.. >>>>> [ RES MEM : 48.597301 GB ] [ VIRT MEM : 64.143581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84006.502049 s ] [ CPU TIME: 4473653.551720 s ] <<<<< .. + +* Number of generators 83885838 +* Number of comb teeth 100 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 48.597313 GB ] [ VIRT MEM : 64.143581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84008.437438 s ] [ CPU TIME: 4473655.487023 s ] <<<<< .. + +* Number of selectors 83885838 +* pt2_n_tasks_max 870 + Using 1/c_max^2 weight in selection + # Total weight 1.000000 +* Correlation ratio 0.9684550985359425 + +Summary at N_det = 83886080 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -279.59394598 +# PT2 -0.02865654 0.00048160 +# rPT2 -0.02855383 0.00047988 +# +# E+PT2 -279.62260252 0.00048160 +# E+rPT2 -279.62249981 0.00047988 +# ============ ============================= + + N_det = 83886080 + N_states = 1 + + * State 1 + < S^2 > = 2.126406269170540E-003 + E = -279.593945980825 + Variance = 0.240453600084268 +/- 4.426833803582413E-003 + PT norm = 5.997621593090982E-002 +/- 4.689761086533251E-004 + PT2 = -2.865653934370521E-002 +/- 4.816018495484730E-004 + rPT2 = -2.855382704533305E-002 +/- 4.798756664851901E-004 + E+PT2 = -279.622602520169 +/- 4.816018495484730E-004 + E+rPT2 = -279.622499807871 +/- 4.798756664851901E-004 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 51.726181 GB ] [ VIRT MEM : 64.147316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84043.553039 s ] [ CPU TIME: 4477370.013833 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 212.107726414916 + Ven = -1076.50026547968 + Vee = 305.422222283275 + Vecp = 0.000000000000000E+000 + T = 279.376370800664 + + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.726334 GB ] [ VIRT MEM : 64.147316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84473.132675 s ] [ CPU TIME: 4532352.012150 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.726360 GB ] [ VIRT MEM : 64.147316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84473.146429 s ] [ CPU TIME: 4532353.758683 s ] <<<<< .. + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 51.726360 GB ] [ VIRT MEM : 64.147316 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 84473.165005 s ] [ CPU TIME: 4532356.108445 s ] <<<<< .. + +Wall time: 23:28:02 +