From 7ef7e80094e76d32c0a4b3a7e0f46d2991448941 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 30 Jul 2021 11:29:51 +0200 Subject: [PATCH 1/4] 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 + From 58e1f8c8dc7215f7c687cc519fefa363e6165dd5 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 30 Jul 2021 11:36:20 +0200 Subject: [PATCH 2/4] correction Mika --- Manuscript/Ec.tex | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/Manuscript/Ec.tex b/Manuscript/Ec.tex index b14e1ce..3f0f5f4 100644 --- a/Manuscript/Ec.tex +++ b/Manuscript/Ec.tex @@ -359,7 +359,7 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}. %%% TABLE I %%% \begin{squeezetable} \begin{table*} - \caption{Total energy $E$ (in \SI{}{\hartree}) and correlation energy $\Delta E$ (in \SI{}{\milli\hartree}) for the frozen-core ground state of five-membered rings in the cc-pVDZ basis set. + \caption{Total energy $E$ (in \si{\hartree}) and correlation energy $\Delta E$ (in \si{\milli\hartree}) for the frozen-core ground state of five-membered rings in the cc-pVDZ basis set. For the CIPSI estimates of the FCI correlation energy, the fitting error associated with the weighted five-point linear fit is reported in parenthesis. \label{tab:Tab5-VDZ}} \begin{ruledtabular} @@ -398,7 +398,7 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}. %%% TABLE II %%% \begin{squeezetable} \begin{table*} - \caption{Total energy $E$ (in \SI{}{\hartree}) and correlation energy $\Delta E$ (in \SI{}{\milli\hartree}) for the frozen-core ground state of six-membered rings in the cc-pVDZ basis set. + \caption{Total energy $E$ (in \si{\hartree}) and correlation energy $\Delta E$ (in \si{\milli\hartree}) for the frozen-core ground state of six-membered rings in the cc-pVDZ basis set. For the CIPSI estimates of the FCI correlation energy, the fitting error associated with the weighted five-point linear fit is reported in parenthesis. \label{tab:Tab6-VDZ}} \begin{ruledtabular} @@ -437,7 +437,7 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}. \begin{squeezetable} \begin{table} \caption{ - Extrapolated correlation energies $\Delta \Eextrap$ (in \SI{}{\milli\hartree}) for the twelve cyclic molecules represented in Fig.~\ref{fig:mol} and their associated fitting errors (in \SI{}{\milli\hartree}) obtained via weighted linear fits with a varying number of points. + Extrapolated correlation energies $\Delta \Eextrap$ (in \si{\milli\hartree}) for the twelve cyclic molecules represented in Fig.~\ref{fig:mol} and their associated fitting errors (in \si{\milli\hartree}) obtained via weighted linear fits with a varying number of points. Two sets of orbitals are considered: natural orbitals and optimized orbitals. The weights are taken as the inverse square of the perturbative corrections. For a $m$-point fit, the $m$ largest variational wave functions are used. @@ -552,7 +552,7 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}. \includegraphics[width=0.32\textwidth]{Pyrimidine_MPCC} \includegraphics[width=0.32\textwidth]{Tetrazine_MPCC} \includegraphics[width=0.32\textwidth]{Triazine_MPCC} - \caption{Convergence of the correlation energy (in \SI{}{\milli\hartree}) as a function of the computational cost for the twelve cyclic molecules represented in Fig.~\ref{fig:mol}. + \caption{Convergence of the correlation energy (in \si{\milli\hartree}) as a function of the computational cost for the twelve cyclic molecules represented in Fig.~\ref{fig:mol}. Three series of methods are considered: i) MP2, MP3, MP4, and MP5 (blue), ii) CC2, CC3, and CC4 (green), and iii) CCSD, CCSDT, CCSDTQ (red). The FCI estimate of the correlation energy is represented as a black line. \label{fig:MPCC}} @@ -563,7 +563,7 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}. \begin{squeezetable} \begin{table} \caption{ - Mean absolute error (MAE), mean signed error (MSE), and minimum (Min) and maximum (Max) absolute errors (in \SI{}{\milli\hartree}) with respect to the FCI correlation energy for various methods. + Mean absolute error (MAE), mean signed error (MSE), and minimum (Min) and maximum (Max) absolute errors (in \si{\milli\hartree}) with respect to the FCI correlation energy for various methods. The formal computational scaling of each method is also reported. \label{tab:stats}} \begin{ruledtabular} @@ -623,7 +623,7 @@ Each Irene's AMD node is a dual-socket AMD Rome (EPYC) CPU at 2.60 GHz with 256G These nodes are connected via Infiniband HDR100. In total, the present calculations have required around 3~million core hours. -All the data (geometries, energies, etc) and supplementary material associated with the present manuscript are openly available in Zenodo at \href{http://doi.org/XX.XXXX/zenodo.XXXXXXX}{http://doi.org/XX.XXXX/zenodo.XXXXXXX}. +All the data (geometries, energies, etc) and supplementary material associated with the present manuscript are openly available in Zenodo at \url{http://doi.org/XX.XXXX/zenodo.XXXXXXX}. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \section{Results and discussion} @@ -723,7 +723,7 @@ This project has received funding from the European Research Council (ERC) under %%%%%%%%%%%%%%%%%%%%%%%%% \section*{Data availability statement} %%%%%%%%%%%%%%%%%%%%%%%%% -The data that support the findings of this study are openly available in Zenodo at \href{http://doi.org/XX.XXXX/zenodo.XXXXXXX}{http://doi.org/XX.XXXX/zenodo.XXXXXXX}. +The data that support the findings of this study are openly available in Zenodo at \url{http://doi.org/XX.XXXX/zenodo.XXXXXXX}. %%%%%%%%%%%%%%%%%%%%%%%%% \bibliography{Ec} From 51c964415c8166f8cb67b3bbe9f3fefbd7a2318a Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 30 Jul 2021 14:15:05 +0200 Subject: [PATCH 3/4] remove JCP --- Manuscript/Cover_Letter/CoverLetter.tex | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Manuscript/Cover_Letter/CoverLetter.tex b/Manuscript/Cover_Letter/CoverLetter.tex index 651e4d2..9a85725 100644 --- a/Manuscript/Cover_Letter/CoverLetter.tex +++ b/Manuscript/Cover_Letter/CoverLetter.tex @@ -5,7 +5,7 @@ \begin{document} \begin{letter}% -{To the Editors of the Journal of Chemical Physics} +{To the Editors of the Journal of Chemical Theory and Computation,} \opening{Dear Editors,} From 4bac2c76c64d7475933b04b3bd5e57503b85047a Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Fri, 30 Jul 2021 22:57:28 +0200 Subject: [PATCH 4/4] correction Denis --- Manuscript/Ec.tex | 175 +++++++++++++++++++++++++--------------------- 1 file changed, 95 insertions(+), 80 deletions(-) diff --git a/Manuscript/Ec.tex b/Manuscript/Ec.tex index 3f0f5f4..c09ba91 100644 --- a/Manuscript/Ec.tex +++ b/Manuscript/Ec.tex @@ -7,8 +7,11 @@ \newcommand{\alert}[1]{\textcolor{black}{#1}} \usepackage[normalem]{ulem} \newcommand{\titou}[1]{\textcolor{red}{#1}} +\newcommand{\denis}[1]{\textcolor{blue}{#1}} \newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}} \newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}} +\newcommand{\trashDMJ}[1]{\textcolor{blue}{\sout{#1}}} +\newcommand{\DMJ}[1]{\denis{(\underline{\bf DMJ}: #1)}} \newcommand{\toto}[1]{\textcolor{green}{#1}} \newcommand{\trashAS}[1]{\textcolor{green}{\sout{#1}}} \newcommand{\AS}[1]{\toto{(\underline{\bf AS}: #1)}} @@ -73,7 +76,8 @@ \newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France} \newcommand{\CEISAM}{Universit\'e de Nantes, CNRS, CEISAM UMR 6230, F-44000 Nantes, France} -\title{Accurate full configuration interaction correlation energy estimates for five- and six-membered ring molecules} +\title{Accurate full configuration interaction correlation energy estimates for five- and six-membered rings}%DJ: il apparait pas mais ring molecules => rings +%DJ: Quand je compile, j'ai un soucis dans les affiliations: vs etes ts ˆ Nantes sauf Yann => check ? \author{Yann \surname{Damour}} \affiliation{\LCPQ} @@ -84,6 +88,8 @@ \author{Michel \surname{Caffarel}} \affiliation{\LCPQ} \author{Denis \surname{Jacquemin}} +%DJ: En terme de calculs/efforts, j'ai je pense mŽritŽ la *. En terme d'idŽes, je ne pense pas. Je te laisse juger et je me rangerais derrire ton avis sans le moindre souci. +%\email{Denis.Jacquemin@univ-nantes.fr} \affiliation{\CEISAM} \author{Anthony \surname{Scemama}} \email{scemama@irsamc.ups-tlse.fr} @@ -94,11 +100,12 @@ % Abstract \begin{abstract} -In the continuity of our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of Eriksen \textit{et al.} [\href{https://doi.org/10.1021/acs.jpclett.0c02621}{J.~Phys.~Chem.~Lett.~\textbf{11}, 8922 (2020)}] on the same system, we report accurate full configuration interaction (FCI) frozen-core correlation energy estimates for twelve five- and six-membered ring molecules (cyclopentadiene, furan, imidazole, pyrrole, thiophene, benzene, pyrazine, pyridazine, pyridine, pyrimidine, s-tetrazine, and s-triazine) in the standard correlation-consistent double-$\zeta$ Dunning basis set (cc-pVDZ). -Our FCI correlation energy estimates, with estimated error below 1 millihartree, are based on energetically optimized-orbital selected configuration interaction (SCI) calculations performed with the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) algorithm. -Having at our disposal these accurate reference energies, the respective performance and convergence properties of several popular and widely-used families of quantum chemistry methods are investigated. -In particular, we study the convergence properties of i) the M{\o}ller-Plesset perturbation series up to fifth-order (MP2, MP3, MP4, and MP5), ii) the iterative approximate single-reference coupled-cluster series CC2, CC3, and CC4, and iii) the single-reference coupled-cluster series CCSD, CCSDT, and CCSDTQ. +\DMJ{Following} our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of Eriksen \textit{et al.} [\href{https://doi.org/10.1021/acs.jpclett.0c02621}{J.~Phys.~Chem.~Lett.~\textbf{11}, 8922 (2020)}] on the same system, we report accurate full configuration interaction (FCI) frozen-core correlation energy estimates for twelve five- and six-membered ring molecules (cyclopentadiene, furan, imidazole, pyrrole, thiophene, benzene, pyrazine, pyridazine, pyridine, pyrimidine, s-tetrazine, and s-triazine) in the standard correlation-consistent double-$\zeta$ Dunning basis set (cc-pVDZ). +Our FCI correlation energy estimates, with estimated error \DMJ{smaller than} 1 millihartree, are based on energetically optimized-orbital selected configuration interaction (SCI) calculations performed with the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) algorithm. +Having at our disposal these accurate reference energies, the respective performance and convergence properties of several popular and widely-used families of \DMJ{single-reference} quantum chemistry methods are investigated. +In particular, we study the convergence properties of i) the M{\o}ller-Plesset perturbation series up to fifth-order (MP2, MP3, MP4, and MP5), ii) the iterative approximate \trashDMJ{single-reference} coupled-cluster series CC2, CC3, and CC4, and iii) the \trashDMJ{single-reference} coupled-cluster series CCSD, CCSDT, and CCSDTQ. The performance of the ground-state gold standard CCSD(T) as well as the completely renormalized CC model, CR-CC(2,3), are also investigated. +\DMJ{Tu ne dis rien des resultats. Pe dire que les methodes ˆ triples sont ˆ xxxx alors que CC4 et CCSDTQ sont within xxxx ?} \end{abstract} % Title @@ -108,63 +115,64 @@ The performance of the ground-state gold standard CCSD(T) as well as the complet \section{Introduction} \label{sec:intro} %%%%%%%%%%%%%%%%%%%%%%%%% -Non-relativistic electronic structure theory relies heavily on approximations. \cite{Szabo_1996,Helgaker_2013,Jensen_2017} -Loosely speaking, to make any method practical, three main approximations must be enforced. +Non-relativistic electronic structure theory relies heavily on approximations. \cite{Szabo_1996,Helgaker_2013,Jensen_2017} \DMJ{Merci :-) :-) Je dirais que relativistic aussi d'ailleurs. Pq cette distinction ?} +Loosely speaking, to make any method practical, three main approximations \DMJ{are typically} enforced. The first fundamental approximation, known as the Born-Oppenheimer (or clamped-nuclei) approximation, consists in assuming that the motion of nuclei and electrons are decoupled. \cite{Born_1927} The nuclei coordinates can then be treated as parameters in the electronic Hamiltonian. -The second central approximation which makes calculations feasible by a computer is the basis set approximation where one introduces a set of pre-defined basis functions to represent the many-electron wave function of the system. -In most molecular calculations, a set of one-electron, atom-centered Gaussian basis functions are introduced to expand the so-called one-electron molecular orbitals which are then used to build the many-electron Slater determinants. +The second central approximation which makes calculations \DMJ{computationally achievable} \trashDMJ{feasible by a computer} is the basis set approximation where one introduces a set of pre-defined basis functions to represent the many-electron wave function of the system. +In most molecular calculations, a set of one-electron, atom-centered Gaussian basis functions are introduced to expand the so-called one-electron molecular orbitals which are then used to build the many-electron Slater \DMJ{determinant(s)}. The third and most relevant approximation in the present context is the ansatz (or form) of the electronic wave function $\Psi$. -For example, in configuration interaction (CI) methods, the wave function is expanded as a linear combination of Slater determinants, while in (single-reference) coupled-cluster (CC) theory, \cite{Cizek_1966,Paldus_1972,Crawford_2000,Piecuch_2002b,Bartlett_2007,Shavitt_2009} a reference Slater determinant $\PsiO$ [usually taken as the Hartree-Fock (HF) wave function] is multiplied by a wave operator defined as the exponentiated excitation operator $\hT = \sum_{k=1}^\Nel \hT_k$ (where $\Nel$ is the number of electrons). +For example, in configuration interaction (CI) methods, the wave function is expanded as a linear combination of Slater determinants, while in (single-reference) coupled-cluster (CC) theory, \cite{Cizek_1966,Paldus_1972,Crawford_2000,Piecuch_2002b,Bartlett_2007,Shavitt_2009} a reference Slater determinant $\PsiO$ [usually taken as the Hartree-Fock (HF) wave function] is multiplied by a wave operator defined as the exponentiated excitation operator $\hT = \sum_{k=1}^\Nel \hT_k$ (where $\Nel$ is the number of electrons).\DMJ{Tk undefined then} The truncation of $\hT$ allows to define a hierarchy of non-variational and size-extensive methods with increasing levels of accuracy: -CC with singles and doubles (CCSD), \cite{Cizek_1966,Purvis_1982} CC with singles, doubles, and triples (CCSDT), \cite{Noga_1987a,Scuseria_1988} CC with singles, doubles, triples, and quadruples (CCSDTQ), \cite{Oliphant_1991,Kucharski_1992} with corresponding computational scalings of $\order*{\Norb^{6}}$, $\order*{\Norb^{8}}$, and $\order*{\Norb^{10}}$, respectively (where $\Norb$ denotes the number of orbitals). +CC with singles and doubles (CCSD), \cite{Cizek_1966,Purvis_1982} CC with singles, doubles, and triples (CCSDT), \cite{Noga_1987a,Scuseria_1988} CC with singles, doubles, triples, and quadruples (CCSDTQ), \cite{Oliphant_1991,Kucharski_1992} with corresponding \DMJ{formal} computational scalings of $\order*{\Norb^{6}}$, $\order*{\Norb^{8}}$, and $\order*{\Norb^{10}}$, respectively (where $\Norb$ denotes the number of orbitals). Parallel to the ``complete'' CC series presented above, an alternative family of approximate iterative CC models has been developed by the Aarhus group in the context of CC response theory \cite{Christiansen_1998} where one skips the most expensive terms and avoids the storage of the higher-excitation amplitudes: CC2, \cite{Christiansen_1995a} CC3, \cite{Christiansen_1995b,Koch_1997} and CC4. \cite{Kallay_2005,Matthews_2021} These iterative methods scale as $\order*{\Norb^{5}}$, $\order*{\Norb^{7}}$, and $\order*{\Norb^{9}}$, respectively, and can be seen as cheaper approximations of CCSD, CCSDT, and CCSDTQ. -Coupled-cluster methods have been particularly successful at computing accurately various properties for small- and medium-sized molecules. +Coupled-cluster methods have been particularly successful at computing accurately \DMJ{ground and excited state} properties for small- and medium-sized molecules. \cite{Kallay_2003,Kallay_2004a,Gauss_2006,Kallay_2006,Gauss_2009,Chrayteh_2021,Sarkar_2021} A similar systematic truncation strategy can be applied to CI methods leading to the well-established family of methods known as CISD, CISDT, CISDTQ, \ldots~where one systematically increases the maximum excitation degree of the determinants taken into account. Except for full CI (FCI) where all determinants from the Hilbert space (\ie, with excitation degree up to $\Nel$) are considered, truncated CI methods are variational but lack size-consistency. -The non-variationality of truncated CC methods being less of an issue than the size-inconsistency of the truncated CI methods, the formers have naturally overshadowed the latters in the electronic structure landscape. -However, a different strategy has recently made a come back in the context of CI methods. \cite{Bender_1969,Whitten_1969,Huron_1973} -Indeed, selected CI (SCI) methods, \cite{Booth_2009,Giner_2013,Evangelista_2014,Giner_2015,Caffarel_2016b,Holmes_2016,Tubman_2016,Liu_2016,Ohtsuka_2017,Zimmerman_2017,Coe_2018,Garniron_2018} where one iteratively selects the important determinants from the FCI space (usually) based on a perturbative criterion, has been recently shown to be highly successful in order to produce reference energies for ground and excited states in small- and medium-sized molecules \cite{Caffarel_2014,Caffarel_2016a,Scemama_2016,Holmes_2017,Li_2018,Scemama_2018,Scemama_2018b,Li_2020,Loos_2018a,Chien_2018,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020e,Garniron_2019,Eriksen_2020,Yao_2020,Williams_2020,Veril_2021,Loos_2021} thanks to efficient deterministic, stochastic or hybrid algorithms well suited for massive parallelization. +The non-variationality of truncated CC methods being, \DMJ{in practice,} less of an issue than the size-inconsistency of the truncated CI methods, the formers have naturally overshadowed the latters in the electronic structure landscape. +However, a different strategy \DMJ{recently came back in the limelight} in the context of CI methods. \cite{Bender_1969,Whitten_1969,Huron_1973} +Indeed, selected CI (SCI) methods, \cite{Booth_2009,Giner_2013,Evangelista_2014,Giner_2015,Caffarel_2016b,Holmes_2016,Tubman_2016,Liu_2016,Ohtsuka_2017,Zimmerman_2017,Coe_2018,Garniron_2018} where one iteratively selects the important determinants from the FCI space (usually) based on a perturbative criterion, has been recently shown to be highly successful in order to produce reference energies for \DMJ{both} ground and excited states in small- and medium-sized molecules \cite{Caffarel_2014,Caffarel_2016a,Scemama_2016,Holmes_2017,Li_2018,Scemama_2018,Scemama_2018b,Li_2020,Loos_2018a,Chien_2018,Loos_2019,Loos_2020b,Loos_2020c,Loos_2020e,Garniron_2019,Eriksen_2020,Yao_2020,Williams_2020,Veril_2021,Loos_2021} thanks to efficient deterministic, stochastic, or hybrid algorithms well suited for massive parallelization. We refer the interested reader to Refs.~\onlinecite{Loos_2020a,Eriksen_2021} for recent reviews. SCI methods are based on a well-known fact: amongst the very large number of determinants contained in the FCI space, only a tiny fraction of them significantly contributes to the energy. Accordingly, the SCI+PT2 family of methods performs a sparse exploration of the FCI space by selecting iteratively only the most energetically relevant determinants of the variational space and supplementing it with a second-order perturbative correction (PT2). \cite{Huron_1973,Garniron_2017,Sharma_2017,Garniron_2018,Garniron_2019} -Although the formal scaling of such algorithms remains exponential, the prefactor is greatly reduced which explains their current attractiveness in the electronic structure community and much wider applicability than their standard FCI parent. +Although the formal scaling of such algorithms remains exponential, the prefactor is greatly reduced which explains their current attractiveness in the electronic structure community \DMJ{thanks to their} much wider applicability than their standard FCI parent. Note that, very recently, several groups \cite{Aroeira_2021,Lee_2021,Magoulas_2021} have coupled CC and SCI methods via the externally-corrected CC methodology, \cite{Paldus_2017} showing promising performances for weakly and strongly correlated systems. A rather different strategy in order to reach the holy grail FCI limit is to resort to M{\o}ller-Plesset (MP) perturbation theory, \cite{Moller_1934} -whose popularity originates from its black-box nature, size-extensivity, and relatively low computational scaling, making it easily applied to a broad range of molecular systems. +whose popularity originates from its black-box nature, size-extensivity, and relatively low computational scaling, making it easily applied to a broad range of molecular systems. \DMJ{enfin low-scaling, bof, disons plut™t qu'il y a des bons codes RI... je dirais plust™t low computational requirement que low scaling MP2 scale comme CC2.} Again, at least in theory, one can obtain the exact energy of the system by ramping up the degree of the perturbative series. \cite{Marie_2021a} -The second-order M{\o}ller-Plesset (MP2) method \cite{Moller_1934} [which scales as $\order*{\Norb^{5}}$] has been broadly adopted in quantum chemistry for several decades, and is now included in the increasingly popular double-hybrid functionals \cite{Grimme_2006} alongside exact HF exchange. +The second-order M{\o}ller-Plesset (MP2) method \cite{Moller_1934} [which scales as $\order*{\Norb^{5}}$] has been broadly adopted in quantum chemistry for several decades, and is now included in the increasingly popular double-hybrid functionals \cite{Grimme_2006} alongside exact \trashDMJ{HF} exchange. \DMJ{ou exact, ou of HF form mais exact HF c'est une plŽonasme pour moi.} Its higher-order variants [MP3, \cite{Pople_1976} MP4, \cite{Krishnan_1980} MP5, \cite{Kucharski_1989} and MP6 \cite{He_1996a,He_1996b} which scale as $\order*{\Norb^{6}}$, $\order*{\Norb^{7}}$, $\order*{\Norb^{8}}$, and $\order*{\Norb^{9}}$ respectively] have been investigated much more scarcely. However, it is now widely recognized that the series of MP approximations might show erratic, slowly convergent, or divergent behavior that limits its applicability and systematic improvability. \cite{Laidig_1985,Knowles_1985,Handy_1985,Gill_1986,Laidig_1987,Nobes_1987,Gill_1988,Gill_1988a,Lepetit_1988,Malrieu_2003,Marie_2021a} Again, MP perturbation theory and CC methods can be coupled. -The CCSD(T) method, \cite{Raghavachari_1989} where one includes iteratively the single and double excitations and perturbatively (from MP4 and partially MP5) the triple excitations, known as the ``gold-standard'' of quantum chemistry for weakly correlated systems thanks to its excellent accuracy/cost ratio, is probably the most iconic example of such coupling. +\DMJ{The most iconic example of such coupling, namely the} CCSD(T) method, \cite{Raghavachari_1989} includes iteratively the single and double excitations and perturbatively (from MP4 and partially MP5) the triple excitations, \DMJ{leading to the so-called} ``gold-standard'' of quantum chemistry for weakly correlated systems thanks to its excellent accuracy/cost ratio\trashDMJ{, is probably the most iconic example of such coupling.} Motivated by the recent blind test of Eriksen \textit{et al.}\cite{Eriksen_2020}~reporting the performance of a large panel of emerging electronic structure methods [the many-body expansion FCI (MBE-FCI), \cite{Eriksen_2017,Eriksen_2018,Eriksen_2019a,Eriksen_2019b} adaptive sampling CI (ASCI), \cite{Tubman_2016,Tubman_2018,Tubman_2020} iterative CI (iCI), \cite{Liu_2014,Liu_2016,Lei_2017,Zhang_2020} semistochastic heat-bath CI (SHCI), \cite{Holmes_2016,Holmes_2017,Sharma_2017} the full coupled-cluster reduction (FCCR), \cite{Xu_2018,Xu_2020} density-matrix renormalization group (DMRG), \cite{White_1992,White_1993,Chan_2011} adaptive-shift FCI quantum Monte Carlo (AS-FCIQMC), \cite{Booth_2009,Cleland_2010,Ghanem_2019} and cluster-analysis-driven FCIQMC (CAD-FCIQMC) \cite{Deustua_2017,Deustua_2018}] on the non-relativistic frozen-core correlation energy of the benzene molecule in the standard correlation-consistent double-$\zeta$ Dunning basis set (cc-pVDZ), some of us have recently investigated the performance of the SCI method known as \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI). \cite{Huron_1973,Giner_2013,Giner_2015,Garniron_2018,Garniron_2019} on the very same system \cite{Loos_2020e} [see also Ref.~\onlinecite{Lee_2020} for a study of the performance of phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) \cite{Motta_2018}]. -In the continuity of this recent work, we report here a significant extension by estimating the (frozen-core) FCI/cc-pVDZ correlation energy of twelve cyclic molecules (cyclopentadiene, furan, imidazole, pyrrole, thiophene, benzene, pyrazine, pyridazine, pyridine, pyrimidine, s-tetrazine, and s-triazine) with the help of CIPSI employing energetically-optimized orbitals at the same level of theory. \cite{Yao_2020,Yao_2021} +In the continuity of this recent work, we report here a \DMJ{very large} extension \DMJ{of this one-molecule test} by \DMJ{accurately} estimating the (frozen-core) FCI/cc-pVDZ correlation energy of twelve cyclic molecules (cyclopentadiene, furan, imidazole, pyrrole, thiophene, benzene, pyrazine, pyridazine, pyridine, pyrimidine, s-tetrazine, and s-triazine) with the help of CIPSI employing energetically-optimized orbitals at the same level of theory. \cite{Yao_2020,Yao_2021} These systems are depicted in Fig.~\ref{fig:mol}. This set of molecular systems corresponds to Hilbert spaces with sizes ranging from $10^{29}$ to $10^{36}$. In addition to CIPSI, the performance and convergence properties of several series of methods are investigated. In particular, we study i) the MP perturbation series up to fifth-order (MP2, MP3, MP4, and MP5), ii) the CC2, CC3, and CC4 approximate series, and ii) the ``complete'' CC series up to quadruples (\ie, CCSD, CCSDT, and CCSDTQ). The performance of the ground-state gold standard CCSD(T) as well as the completely renormalized (CR) CC model, CR-CC(2,3), \cite{,Kowalski_2000a,Kowalski_2000b,Piecuch_2002a,Piecuch_2002b,Piecuch_2005} are also investigated. +\DMJ{Puree cela sent la pipe polonaise la, on dirait un enfant de choeur qui a reprendrais encore bien un mars...} %%% FIG 1 %%% \begin{figure*} \includegraphics[width=0.8\linewidth]{ring5} \includegraphics[width=\linewidth]{ring6} \caption{ - Five-membered rings (top) and six-membered rings (bottom) considered in this study. + Five-membered rings (top) and six-membered rings (bottom) considered in this study.\DMJ{ C'est con, mais je n'aime pas le placement des double liaisons dans les cycles ˆ six. Je n'aurais mis que des l simples partout} \label{fig:mol}} \end{figure*} %%% %%% %%% The present manuscript is organized as follows. -In Sec.~\ref{sec:OO-CIPSI}, we provide theoretical details about the CIPSI algorithm and the orbital optimization procedure that we have employed here. +In Sec.~\ref{sec:OO-CIPSI}, we provide theoretical details about the CIPSI algorithm and the orbital optimization procedure \trashDMJ{that we have} employed here. Section \ref{sec:compdet} deals with computational details concerning geometries, basis sets, and methods. In Sec.~\ref{sec:res}, we report our reference FCI correlation energies for the five-membered and six-membered cyclic molecules obtained thanks to extrapolated orbital-optimized CIPSI calculations (Sec.~\ref{sec:cipsi_res}). These reference correlation energies are then used to benchmark and study the convergence properties of various perturbative and CC methods (Sec.~\ref{sec:mpcc_res}). @@ -177,13 +185,13 @@ Finally, we draw our conclusions in Sec.~\ref{sec:ccl}. %%%%%%%%%%%%%%%%%%%%%%%%% Here, we provide key details about the CIPSI method \cite{Huron_1973,Garniron_2019} as well as the orbital optimization procedure which has been shown to be highly effective in the context of SHCI by Umrigar and coworkers. \cite{Eriksen_2020,Yao_2020,Yao_2021} -Note that we focus on the ground state but the present discussion can be easily extended to excited states. \cite{Scemama_2019,Veril_2021} +\DMJ{Although} we focus on the ground state, the present discussion can be easily extended to excited states. \cite{Scemama_2019,Veril_2021} -At the $k$th iteration, the total CIPSI energy $\ECIPSI^{(k)}$ is defined as the sum of the variational energy +At the $k^\textsuperscript{th}$ iteration, the total CIPSI energy $\ECIPSI^{(k)}$ is defined as the sum of the variational energy%DJ Change kth en k^th, idem plus bas (cherche textsuperscript si tu n'aimes pas) \begin{equation} \Evar^{(k)} = \frac{\mel*{\Psivar^{(k)}}{\hH}{\Psivar^{(k)}}}{\braket*{\Psivar^{(k)}}{\Psivar^{(k)}}} \end{equation} -and a second-order perturbative correction +and a second-order perturbative \DMJ{energy} correction \begin{equation} \EPT^{(k)} = \sum_{\alpha \in \cA_k} e_{\alpha}^{(k)} @@ -194,24 +202,23 @@ where $\hH$ is the (non-relativistic) electronic Hamiltonian, \label{eq:Psivar} \Psivar^{(k)} = \sum_{I \in \cI_k} c_I^{(k)} \ket*{I} \end{equation} -is the variational wave function, $\cI_k$ is the set of internal determinants $\ket*{I}$ and $\cA_k$ is the set of external determinants (or perturbers) $\ket*{\alpha}$ which do not belong to the variational space at the $k$th iteration but are linked to it via a nonzero matrix element, \ie, $\mel*{\Psivar^{(k)}}{\hH}{\alpha} \neq 0$. -The sets $\cI_k$ and $\cA_k$ define, at the $k$th iteration, the internal and external spaces, respectively. -In the selection step, the perturbers corresponding to the largest $\abs*{e_{\alpha}^{(k)}}$ values are then added to the variational space at iteration $k+1$. +is the variational wave function, $\cI_k$ is the set of internal determinants $\ket*{I}$ and $\cA_k$ is the set of external determinants (or perturbers) $\ket*{\alpha}$ which do not belong to the variational space at the $k^\textsuperscript{th}$ iteration but are linked to it via a nonzero matrix element, \ie, $\mel*{\Psivar^{(k)}}{\hH}{\alpha} \neq 0$. +The sets $\cI_k$ and $\cA_k$ define, at the $k^\textsuperscript{th}$ iteration, the internal and external spaces, respectively. +In the selection step, the perturbers corresponding to the largest $\abs*{e_{\alpha}^{(k)}}$ values are then added to the variational space at \DMJ{the next iteration.} In our implementation, the size of the variational space is roughly doubled at each iteration. Hereafter, we label these iterations over $k$ which consist in enlarging the variational space as \textit{macroiterations}. In practice, $\Evar^{(k)}$ is the lowest eigenvalue of the $\Ndet^{(k)} \times \Ndet^{(k)}$ CI matrix with elements $\mel{I}{\hH}{J}$ obtained via Davidson's algorithm. \cite{Davidson_1975} -The magnitude of $\EPT^{(k)}$ provides, at iteration $k$, a qualitative idea of the ``distance'' to the FCI limit. \cite{Garniron_2018} +The magnitude of $\EPT^{(k)}$ provides, at iteration $k$, a qualitative idea of the ``distance'' to the FCI limit. \cite{Garniron_2018}%DJ: j'aurais pas distance entre "", on comprend sans cela We then linearly extrapolate, using large variational wave functions, the CIPSI energy to $\EPT = 0$ (which effectively corresponds to the FCI limit). Further details concerning the extrapolation procedure are provided below (see Sec.~\ref{sec:res}). -Orbital optimization techniques at the SCI level are theoretically straightforward, but practically challenging. +Orbital optimization techniques at the SCI level are theoretically straightforward, but practically challenging.\DMJ{Ah l'ecole toulousaine :-) :-)} Some of the technology presented here has been borrowed from complete-active-space self-consistent-field (CASSCF) methods \cite{Werner_1980,Werner_1985,Sun_2017,Kreplin_2019,Kreplin_2020} but one of the strength of SCI methods is that one does not need to select an active space and to classify orbitals as active, inactive, and virtual orbitals. Here, we detail our orbital optimization procedure within the CIPSI algorithm and we assume that the variational wave function is normalized, \ie, $\braket*{\Psivar}{\Psivar} = 1$. As stated in Sec.~\ref{sec:intro}, $\Evar$ depends on both the CI coefficients $\{ c_I \}_{1 \le I \le \Ndet}$ [see Eq.~\eqref{eq:Psivar}] but also on the orbital rotation parameters $\{\kappa_{pq}\}_{1 \le p,q \le \Norb}$. -Motivated by cost saving arguments, we have chosen to optimize separately the CI and orbital coefficients by alternatively diagonalizing the CI matrix after each selection step and then rotating the orbitals until the variational energy, for a given number of determinants, is minimal. -(For a detailed comparison of coupled, uncoupled, and partially-coupled optimizations within SCI methods, we refer the interested reader to the recent work of Yao and Umrigar. \cite{Yao_2021}) -To do so, we conveniently rewrite the variational energy as +Motivated by cost saving arguments, we have chosen to optimize separately the CI and orbital coefficients by alternatively diagonalizing the CI matrix after each selection step and then rotating the orbitals until the variational energy, for a given number of determinants, is minimal. \DMJ{We refer the interested reader to the recent work of Yao and Umrigar for a detailed comparison of coupled, uncoupled, and partially-coupled optimizations within SCI methods}. \cite{Yao_2021} +\DMJ{In our approach}, we conveniently rewrite the variational energy as \begin{equation} \label{eq:Evar_c_k} \Evar(\bc,\bk) = \mel{\Psivar}{e^{\hk} \hH e^{-\hk}}{\Psivar}, @@ -295,17 +302,17 @@ are the one- and two-electron integrals, respectively. Because the size of the CI space is much larger than the orbital space, for each macroiteration, we perform multiple \textit{microiterations} which consist in iteratively minimizing the variational energy \eqref{eq:Evar_c_k} with respect to the $\Norb(\Norb-1)/2$ independent orbital rotation parameters for a fixed set of determinants. After each microiteration (\ie, orbital rotation), the one- and two-electron integrals [see Eqs.~\eqref{eq:one} and \eqref{eq:two}] have to be updated. -Moreover, the CI matrix must be re-diagonalized and new one- and two-electron density matrices [see Eqs.~\eqref{eq:one_dm} and \eqref{eq:two_dm}] are computed. +Moreover, the CI matrix must be re-diagonalized and new one- and two-electron density matrices [see Eqs.~\eqref{eq:one_dm} and \eqref{eq:two_dm}] \DMJ{need to be} computed. Microiterations are stopped when a stationary point is found, \ie, $\norm{\bg}_\infty < \tau$, where $\tau$ is a user-defined threshold which has been set to $10^{-4}$ a.u.~in the present study, and a new CIPSI selection step is performed. Note that a tight convergence is not critical here as a new set of microiterations is performed at each macroiteration and a new production CIPSI run is performed from scratch using the final set of orbitals (see Sec.~\ref{sec:compdet}). This procedure might sound computationally expensive but one has to realize that the microiterations are usually performed only for relatively compact variational spaces. -Therefore, the computational bottleneck remains the diagonalization of the CI matrix for very large variational spaces. +Therefore, the computational bottleneck \DMJ{of this approach} remains the diagonalization of the CI matrix for very large variational spaces. To enhance the convergence of the microiteration process, we employ an adaptation of the Newton-Raphson method known as ``trust region''. \cite{Nocedal_1999} This popular variant defines a region where the quadratic approximation \eqref{eq:EvarTaylor} is an adequate representation of the objective energy function \eqref{eq:Evar_c_k} and it evolves during the optimization process in order to preserve the adequacy via a constraint on the step size preventing it from overstepping, \ie, $\norm{\bk} \leq \Delta$, where $\Delta$ is the trust radius. By introducing a Lagrange multiplier $\lambda$ to control the trust-region size, one replaces Eq.~\eqref{eq:kappa_newton} by $\bk = - (\bH + \lambda \bI)^{-1} \cdot \bg$. The addition of the level shift $\lambda \geq 0$ removes the negative eigenvalues and ensures the positive definiteness of the Hessian matrix by reducing the step size. -By choosing the right value of $\lambda$, $\norm{\bk}$ is constrained into a hypersphere of radius $\Delta$ and is able to evolve from the Newton direction at $\lambda = 0$ to the steepest descent direction as $\lambda$ grows. +By choosing the right value of $\lambda$, $\norm{\bk}$ is constrained \trashDMJ{into} \DMJ{within} a hypersphere of radius $\Delta$ and is able to evolve from the Newton direction at $\lambda = 0$ to the steepest descent direction as $\lambda$ grows. The evolution of the trust radius during the optimization and the use of a condition to reject the step when the energy rises ensure the convergence of the algorithm. More details can be found in Ref.~\onlinecite{Nocedal_1999}. %%% FIG 2 %%% @@ -327,7 +334,9 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}. \caption{$\Delta \Evar$ (solid) and $\Delta \Evar + \EPT$ (dashed) as functions of the number of determinants $\Ndet$ in the variational space for the twelve cyclic molecules represented in Fig.~\ref{fig:mol}. Two sets of orbitals are considered: natural orbitals (NOs, in red) and optimized orbitals (OOs, in blue). The FCI estimate of the correlation energy is represented as a thick black line. - \label{fig:vsNdet}} + \label{fig:vsNdet} + \DMJ{Marrant cela fait une inflexion ca. 10 5 pour tous pour Evar.}\DMJ{Pq garder cc-pVDZ dans toutes les captions et ne pas le mettre dans la vraie caption?} + } \end{figure*} %%% %%% %%% @@ -352,7 +361,9 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}. The five-point weighted linear fit using the five largest variational wave functions for each set is depicted as a dashed black line. The weights are taken as the inverse square of the perturbative corrections. The FCI estimate of the correlation energy is represented as a thick black line. - \label{fig:vsEPT2}} + \label{fig:vsEPT2} + \DMJ{idem sur cc-pVDZ} + } \end{figure*} %%% %%% %%% @@ -399,7 +410,7 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}. \begin{squeezetable} \begin{table*} \caption{Total energy $E$ (in \si{\hartree}) and correlation energy $\Delta E$ (in \si{\milli\hartree}) for the frozen-core ground state of six-membered rings in the cc-pVDZ basis set. - For the CIPSI estimates of the FCI correlation energy, the fitting error associated with the weighted five-point linear fit is reported in parenthesis. + For the CIPSI estimates of the FCI correlation energy, the fitting error associated with the weighted five-point linear fit is reported in parenthesis.\DMJ{Dire cfr Table I directement plutot que de faire un long titre?} \label{tab:Tab6-VDZ}} \begin{ruledtabular} \begin{tabular}{lcccccccccccccc} @@ -530,7 +541,7 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}. \includegraphics[width=\linewidth]{Benzene_EvsNdetLO} \caption{$\Delta \Evar$ (solid) and $\Delta \Evar + \EPT$ (dashed) as functions of the number of determinants $\Ndet$ in the variational space for the benzene molecule. Three sets of orbitals are considered: natural orbitals (NOs, in red), localized orbitals (LOs, in green), and optimized orbitals (OOs, in blue). - The FCI estimate of the correlation energy is represented as a thick black line. + The FCI estimate of the correlation energy is represented as a thick black line.\DMJ{Le vert est vraiment hyper clair, pas genial si on imprime} \label{fig:BenzenevsNdet}} \end{figure} %%% %%% %%% @@ -552,9 +563,10 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}. \includegraphics[width=0.32\textwidth]{Pyrimidine_MPCC} \includegraphics[width=0.32\textwidth]{Tetrazine_MPCC} \includegraphics[width=0.32\textwidth]{Triazine_MPCC} - \caption{Convergence of the correlation energy (in \si{\milli\hartree}) as a function of the computational cost for the twelve cyclic molecules represented in Fig.~\ref{fig:mol}. + \caption{Convergence of the correlation energy (in \si{\milli\hartree}) as a function of the \DMJ{formal computational scaling} for the twelve cyclic molecules represented in Fig.~\ref{fig:mol}. Three series of methods are considered: i) MP2, MP3, MP4, and MP5 (blue), ii) CC2, CC3, and CC4 (green), and iii) CCSD, CCSDT, CCSDTQ (red). - The FCI estimate of the correlation energy is represented as a black line. + The FCI estimate of the correlation energy is represented as a black line.\DMJ{C'est pas le cost mais le formal scaling. Je changerais aussi dans tes petites legendes + enlever cc-pVDZ + ce vert ci est mieux + ton echelle + etant lineaire, on voit pas bien la fin, on a l'impression que CC3 et CCSDT sont on the spot deja tres bien...} \label{fig:MPCC}} \end{figure*} %%% %%% %%% @@ -595,14 +607,14 @@ More details can be found in Ref.~\onlinecite{Nocedal_1999}. \section{Computational details} \label{sec:compdet} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -The geometries of the twelve systems considered in the present study were all obtained at the CC3/aug-cc-pVTZ level of theory and were extracted from a previous study. \cite{Loos_2020a} +The geometries of the twelve systems considered in the present study were all obtained at the CC3/aug-cc-pVTZ level of theory and were extracted from a previous study. \cite{Loos_2020b}\DMJ{J'ai change la ref qui etait fausse je pense} Note that, for the sake of consistency, the geometry of benzene considered here is different from the one of Ref.~\onlinecite{Loos_2020e} which was obtained at a lower level of theory [MP2/6-31G(d)]. \cite{Schreiber_2008} -The MP2, MP3, MP4, CC2, CC3, CC4, CCSD, CCSDT, and CCSDTQ calculations were performed with CFOUR, \cite{Matthews_2020} the CCSD(T) and CR-CC(2,3) calculations were made with GAMESS 2014R1, \cite{gamess} and MP5 calculations were computed with GAUSSIAN 09. \cite{g09} +The MP2, MP3, MP4, CC2, CC3, CC4, CCSD, CCSDT, and CCSDTQ calculations were performed with CFOUR, \cite{Matthews_2020} the CCSD(T) and CR-CC(2,3) calculations were made with GAMESS 2014R1, \cite{gamess} and MP5 calculations were computed with GAUSSIAN 09. \cite{g09} \DMJ{Je pensais que les CCSD(T) etait aussi en Gaussian ? On aurait pu les faire en Cfour aussi note...} The CIPSI calculations were performed with QUANTUM PACKAGE. \cite{Garniron_2019} In the current implementation, the selection step and the PT2 correction are computed simultaneously via a hybrid semistochastic algorithm.\cite{Garniron_2017,Garniron_2019} %(which explains the statistical error associated with the PT2 correction in the following). Here, we employ the renormalized version of the PT2 correction which was recently implemented and tested for a more efficient extrapolation to the FCI limit thanks to a partial resummation of the higher orders of perturbation. \cite{Garniron_2019} -We refer the interested reader to Ref.~\onlinecite{Garniron_2019} where one can find all the details regarding the implementation of the PT2 correction and the CIPSI algorithm. -For all these calculations, we consider Dunning's correlation-consistent double-$\zeta$ basis (cc-pVDZ). +We refer the interested reader to Ref.~\onlinecite{Garniron_2019} \trashDMJ{where one can find all the details regarding the implementation of the PT2 correction and the CIPSI algorithm} \DMJ{for further details.} +\trashDMJ{For all these calculations, we consider} Dunning's correlation-consistent double-$\zeta$ basis (cc-pVDZ) \DMJ{has been applied in all calculations.} Although the FCI energy has the enjoyable property of being independent of the set of one-electron orbitals used to construct the many-electron Slater determinants, as a truncated CI method, the convergence properties of CIPSI strongly dependent on this orbital choice. In the present study, we investigate, in particular, the convergence behavior of the CIPSI energy for two sets of orbitals: natural orbitals (NOs) and optimized orbitals (OOs). @@ -611,17 +623,18 @@ Natural orbitals are computed based on this wave function and they are used to p Successive orbital optimizations are then performed, which consist in minimizing the variational CIPSI energy at each macroiteration up to approximately $2 \times 10^5$ determinants. When convergence is achieved in terms of orbital optimization, as our production run, we perform a new CIPSI calculation from scratch using this set of optimized orbitals to $8 \times 10^7$ determinants. Using optimized orbitals has the undeniable advantage to produce, for a given variational energy, more compact CI expansions (see Sec.~\ref{sec:res}). -For the benzene molecule, we also explore the use of localized orbitals (LOs) which are produced with the Boys-Foster localization procedure \cite{Boys_1960} that we apply to the natural orbitals in several orbital windows in order to preserve a strict $\sigma$-$\pi$ separation in the planar systems considered here. \cite{Loos_2020e} +For the benzene molecule, we also \DMJ{explored} the use of localized orbitals (LOs) which are produced with the Boys-Foster localization procedure \cite{Boys_1960} that we apply to the natural orbitals in several orbital windows in order to preserve a strict $\sigma$-$\pi$ separation in the planar systems considered here. \cite{Loos_2020e} Because they take advantage of the local character of electron correlation, localized orbitals have been shown to provide faster convergence towards the FCI limit compared to natural orbitals. \cite{Angeli_2003,Angeli_2009,BenAmor_2011,Suaud_2017,Chien_2018,Eriksen_2020,Loos_2020e} As we shall see below, employing optimized orbitals has the advantage to produce an even smoother and faster convergence of the SCI energy toward the FCI limit. Note that both localized and optimized orbitals do break the spatial symmetry. Unlike excited-state calculations where it is important to enforce that the wave functions are eigenfunctions of the $\Hat{S}^2$ spin operator, \cite{Chilkuri_2021} the present wave functions do not fulfill this property as we aim for the lowest possible energy of a closed-shell singlet state. -We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero for each system. +We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero for each system.\DMJ{Tu donnerais une valeur, au moins en SI, pour quand meme avoir une idee ? very close to zero c'est combien de decimale ?} -The present calculations have been performed on the AMD partition of GENCI's Irene supercomputer. +The present \DMJ{CIPSI} calculations have been performed on the AMD partition of GENCI's Irene supercomputer. Each Irene's AMD node is a dual-socket AMD Rome (EPYC) CPU at 2.60 GHz with 256GiB of RAM, with a total of 64 physical cores per socket. These nodes are connected via Infiniband HDR100. In total, the present calculations have required around 3~million core hours. +\DMJ{Ce para me semble hyper technique, mais si c'est important pour la vente, OK} All the data (geometries, energies, etc) and supplementary material associated with the present manuscript are openly available in Zenodo at \url{http://doi.org/XX.XXXX/zenodo.XXXXXXX}. @@ -636,31 +649,31 @@ All the data (geometries, energies, etc) and supplementary material associated w %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% We first study the convergence of the CIPSI energy as a function of the number of determinants. -Our motivation here is to generate FCI-quality reference correlation energies for the twelve cyclic molecules represented in Fig.~\ref{fig:mol} in order to benchmark, in a second time, the performance and convergence properties of various mainstream MP and CC methods (see Sec.~\ref{sec:mpcc_res}). +Our motivation here is to generate FCI-quality reference correlation energies for the twelve cyclic molecules represented in Fig.~\ref{fig:mol} in order to benchmark \trashDMJ{, in a second time,} the performances \trashDMJ{and convergence properties} of various mainstream MP and CC methods (see Sec.~\ref{sec:mpcc_res}). For the natural and optimized orbital sets, we report, in Fig.~\ref{fig:vsNdet}, the evolution of the variational correlation energy $\Delta \Evar = \Evar - \EHF$ (where $\EHF$ is the HF energy) and its perturbatively corrected value $\Delta \Evar + \EPT$ with respect to the number of determinants $\Ndet$ for each cyclic molecule. As compared to natural orbitals (solid red lines), one can see that, for a given number of determinants, the use of optimized orbitals greatly lowers $\Delta \Evar$ (solid blue lines). -Adding the perturbative correction $\EPT$ yields similar curves for both sets of orbitals (dashed lines). +Adding the perturbative correction $\EPT$ yields \DMJ{very ? (en tout cas visuellement)} similar curves for both sets of orbitals (dashed lines). This indicates that, for a given number of determinants, $\EPT$ (which, we recall, provides a qualitative idea to the distance to the FCI limit) is much smaller for optimized orbitals than for natural orbitals. This is further evidenced in Fig.~\ref{fig:vsEPT2} where we show the behavior of $\Delta \Evar$ as a function of $\EPT$ for both sets of orbitals. -From Fig.~\ref{fig:vsEPT2}, it is clear that, using optimized orbitals, the behavior of $\Delta \Evar$ is much more linear and produces smaller $\EPT$ values, hence facilitating the extrapolation procedure to the FCI limit (see below). +From Fig.~\ref{fig:vsEPT2}, it is clear that \trashDMJ{, using optimized orbitals,} the behavior of $\Delta \Evar$ is much more linear and produces smaller $\EPT$ values \DMJ{when optimized orbitals are selected}, hence facilitating the extrapolation procedure to the FCI limit (see below). The five-point weighted linear fit using the five largest variational wave functions are also represented (dashed black lines), while the FCI estimate of the correlation energy (solid black line) is reported for reference in Figs.~\ref{fig:vsNdet} and \ref{fig:vsEPT2}. -Figure \ref{fig:BenzenevsNdet} compares the convergence of $\Delta \Evar$ for the natural, localized, and optimized sets of orbitals in the particular case of benzene. -As mentioned in Sec.~\ref{sec:compdet}, although both the localized and optimized orbitals break the spatial symmetry to take advantage of the local nature of electron correlation, the latter set further improve on the use of former set. +Figure \ref{fig:BenzenevsNdet} compares the convergence of $\Delta \Evar$ for \trashDMJ{the} natural, localized, and optimized \trashDMJ{sets of} orbitals \trashDMJ{in the particular case of} \DMJ{for} benzene. +As mentioned in Sec.~\ref{sec:compdet}, although both the localized and optimized orbitals break the spatial symmetry to take advantage of the local nature of electron correlation, the latter set further \DMJ{improves} \trashDMJ{improve} on the use of former set. More quantitatively, optimized orbitals produce the same variational energy as localized orbitals with, roughly, a ten-fold reduction in the number of determinants. A similar improvement is observed going from natural to localized orbitals. -According to these observations, all our FCI correlation energy estimates have been produced with the set of optimized orbitals. +According to these observations, all our FCI correlation energy estimates have been produced \DMJ{from/using} \trashDMJ{with} the set of optimized orbitals. -To do so, we have then extrapolated the orbital-optimized variational CIPSI correlation energies to $\EPT = 0$ via a weighted five-point linear fit using the five largest variational wave functions (see Fig.~\ref{fig:vsEPT2}). +To \trashDMJ{do so} \DMJ{this end}, we have \trashDMJ{then} extrapolated the orbital-optimized variational CIPSI correlation energies to $\EPT = 0$ via a weighted five-point linear fit using the five largest variational wave functions (see Fig.~\ref{fig:vsEPT2}). The fitting weights have been taken as the inverse square of the perturbative corrections. Our final FCI correlation energy estimates are reported in Tables \ref{tab:Tab5-VDZ} and \ref{tab:Tab6-VDZ} for the five- and six-membered rings, respectively, alongside their corresponding fitting error. -The stability of these estimates are illustrated by the results gathered in Table \ref{tab:fit} where we report, for each system, the extrapolated correlation energies $\Delta \Eextrap$ and their associated fitting errors obtained via weighted linear fits varying the number of fitting points from $3$ to $7$. +The stability of these estimates are illustrated by the results gathered in Table \ref{tab:fit} \trashDMJ{where we report} \DMJ{that lists} \trashDMJ{, for each system,} the extrapolated correlation energies $\Delta \Eextrap$ and their associated fitting errors obtained via weighted linear fits varying the number of fitting points from $3$ to $7$. Although we cannot provide a mathematically rigorous error bar, the data provided by Table \ref{tab:fit} show that the extrapolation procedure is robust and that our FCI estimates are very likely accurate to a few tenths of a millihartree. Logically, the FCI estimates for the five-membered rings seem slightly more accurate than for the (larger) six-membered rings. -Note that it is pleasing to see that, although different geometries are considered, our present estimate of the frozen-core correlation energy of the benzene molecule in the cc-pVDZ basis is very close to the one reported in Refs.~\onlinecite{Eriksen_2020,Loos_2020e}. +\trashDMJ{Note that it} \DMJ{It is also} pleasing to see that, although different geometries are considered, our present estimate of the frozen-core correlation energy of the benzene molecule in the cc-pVDZ basis is very close to the one reported in Refs.~\onlinecite{Eriksen_2020,Loos_2020e}.\DMJ{pq ne pas donner des chiffres ici ? Une diff de xxx only ???} Table \ref{tab:fit} does report extrapolated correlation energies and fitting errors for both natural and optimized orbitals. -Again, the superiority of the latter set is clear as the variation in extrapolated values and fitting error is much larger with the natural set. +Again, the superiority of the latter set is clear as \DMJ{both} the variation in extrapolated values and \DMJ{the} fitting error \trashDMJ{is} \DMJ{are} much larger with the natural set. Taking cyclopentadiene as an example, the extrapolated values vary by almost \SI{1}{\milli\hartree} with natural orbitals and less than \SI{0.1}{\milli\hartree} with the optimized set. The fitting errors follow the same trend. @@ -672,42 +685,44 @@ The fitting errors follow the same trend. Using the CIPSI estimates of the FCI correlation energy produced in Sec.~\ref{sec:cipsi_res}, we now study the performance and convergence properties of three series of methods: i) MP2, MP3, MP4, and MP5, ii) CC2, CC3, and CC4, and iii) CCSD, CCSDT, and CCSDTQ. Additionally, we also report CCSD(T) and CR-CC(2,3) correlation energies. -All these data are reported in Tables \ref{tab:Tab5-VDZ} and \ref{tab:Tab6-VDZ} for the five- and six-membered rings, respectively. -In Fig.~\ref{fig:MPCC}, we show, for each molecule, the convergence of the correlation energy for each series of methods as a function of the computational cost of the corresponding method. -The FCI correlation energy estimate is represented as a black line for reference. -Key statistical quantities [mean absolute error (MAE), mean signed error (MSE), and minimum (Min) and maximum (Max) absolute errors with respect to the FCI reference values] are also reported in Table \ref{tab:stats} for each method as well as their formal computational scaling. +\trashDMJ{All these} \DMJ{The raw} data are reported in Tables \ref{tab:Tab5-VDZ} and \ref{tab:Tab6-VDZ} for the five- and six-membered rings, respectively. +In Fig.~\ref{fig:MPCC}, we show, for each molecule, the convergence of the correlation energy for each series of methods as a function of the \DMJ{formal} computational \trashDMJ{cost} \DMJ{scaling} of the corresponding method. +\trashDMJ{The FCI correlation energy estimate is represented as a black line for reference.} \DMJ{pas utile si dans la caption quand meme ?} +\trashDMJ{Key} \DMJ{Selected} statistical quantities [mean absolute error (MAE), mean signed error (MSE), \trashDMJ{and} minimum (Min) and maximum (Max) absolute errors with respect to the FCI reference values] are also reported in Table \ref{tab:stats} for each method as well as their formal computational scaling. \DMJ{Tu dis absolute min et max, mais sauf erreur, toutes les valeurs sont tjrs trop petites en valeurs absolues ? C'est d'ailleurs un element que je dirais, car vu les methodes utilises c'etait pas garanti, mais cela l'est quand meme ? Une exception MP4 du s-tetrazine ?} First, we investigate the ``complete'' and well-established series of methods CCSD, CCSDT, and CCSDTQ. -Unfortunately, CC with singles, doubles, triples, quadruples, and pentuples (CCSDTQP) calculations are out of reach here. \cite{Hirata_2000,Kallay_2001} -As expected for the present set of weakly correlated systems, going from CCSD to CCSDTQ, one improves systematically and quickly the correlation energies with MAEs of $39.4$, $4.5$, \SI{1.8}{\milli\hartree} for CCSD, CCSDT, and CCSDTQ, respectively. -As usually observed, CCSD(T) (MAE of \SI{4.5}{\milli\hartree}) provides similar correlation energies than the more expensive CCSDT method by computing perturbatively (instead of iteratively) the triple excitations, while CCSD(T) and CR-CC(2,3) perform equally well. +Unfortunately, CC with singles, doubles, triples, quadruples, and pentuples (CCSDTQP) calculations are out of \DMJ{computational} reach here. \cite{Hirata_2000,Kallay_2001} +As expected for the present set of weakly correlated systems, going from CCSD to CCSDTQ, one \trashDMJ{improves} systematically and quickly \DMJ{improves} the correlation energies with \DMJ{respective} MAEs of $39.4$, $4.5$, \SI{1.8}{\milli\hartree} for CCSD, CCSDT, and CCSDTQ\trashDMJ{, respectively}. +As usually observed, CCSD(T) (MAE of \SI{4.5}{\milli\hartree}) provides similar correlation energies than the more expensive CCSDT method by computing perturbatively (instead of iteratively) the triple excitations, while CCSD(T) and CR-CC(2,3) \trashDMJ{perform} \DMJ{performs} equally well. - -Second, let us look into the series of MP approximations which is known, as mentioned in Sec.~\ref{sec:intro}, to potentially exhibit ``surprising'' behaviors depending on the type of correlation at play.\cite{Laidig_1985,Knowles_1985,Handy_1985,Gill_1986,Laidig_1987,Nobes_1987,Gill_1988,Gill_1988a,Lepetit_1988,Malrieu_2003} + \DMJ{Pq passer par MP, et pas d'abord les autres CC ?} +Second, let us look into the \trashDMJ{series of MP approximations } \DMJ{MP series} which is known, as mentioned in Sec.~\ref{sec:intro}, to potentially exhibit ``surprising'' behaviors depending on the type of correlation at play.\cite{Laidig_1985,Knowles_1985,Handy_1985,Gill_1986,Laidig_1987,Nobes_1987,Gill_1988,Gill_1988a,Lepetit_1988,Malrieu_2003} (See Ref.~\onlinecite{Marie_2021a} for a detailed discussion). For each system, the MP series decreases monotonically up to MP4 but raises quite significantly when one takes into account the fifth-order correction. We note that the MP4 correlation energy is always quite accurate (MAE of \SI{2.1}{\milli\hartree}) and is only a few millihartree higher than the FCI value (except in the case of s-tetrazine where the MP4 number is very slightly below the reference value): MP5 (MAE of \SI{9.4}{\milli\hartree}) is thus systematically worse than MP4 for these weakly-correlated systems. -Importantly here, one notices that MP4 [which scales as $\order*{N^7}$] is systematically on par with the more expensive $\order*{N^{10}}$ CCSDTQ method which exhibits a slightly smaller MAE of \SI{1.8}{\milli\hartree}. +Importantly here, one notices that MP4 [which scales as $\order*{N^7}$] is systematically on par with the \DMJ{much} more expensive $\order*{N^{10}}$ CCSDTQ method which exhibits a slightly smaller MAE of \SI{1.8}{\milli\hartree}. -Third, we investigate the approximate CC series of methods CC2, CC3, and CC4. +Third, we investigate the \trashDMJ{approximate} \DMJ{response} CC series of methods CC2, CC3, and CC4. As observed in our recent study on excitation energies, \cite{Loos_2021} CC4, which returns a MAE of \SI{1.5}{\milli\hartree}, is an outstanding approximation to its CCSDTQ parent and is, in the present case, even slightly more accurate in terms of mean errors as well as maximum and minimum absolute errors. -Moreover, we observe that CC3 (MAE of \SI{2.7}{\milli\hartree}) and CC4 provide correlation energies that only deviate by one or two millihartree, showing that the iterative CC3 method is particularly effective for ground-state energetics and outperforms both the perturbative CCSD(T) and iterative CCSDT models. -As a final remark, we would like to mention that even if the two families of CC methods studied here are known to be non-variational (see Sec.~\ref{sec:intro}), for the present set of weakly-correlated molecular systems, they never produce a lower energy than the FCI estimate as illustrated by the systematic equality between MAEs and MSEs. +Moreover, we observe that CC3 \trashDMJ{(MAE of \SI{2.7}{\milli\hartree})} \trashDMJ{and CC4 provide} \DMJ{provides very accurate} correlation energies \DMJ{with a MAE of \SI{2.7}{\milli\hartree}} \trashDMJ{that only deviate by one or two millihartree,} showing that \trashDMJ{the iterative CC3} \DMJ{this} method is particularly effective for ground-state energetics and outperforms both the perturbative CCSD(T) and iterative CCSDT models. +As a final remark, we would like to mention that even if the two families of CC methods studied here are known to be non-variational (see Sec.~\ref{sec:intro}), for the present set of weakly-correlated molecular systems, they never produce a lower energy than the FCI estimate as illustrated by the systematic equality between MAEs and MSEs.\DMJ{OK, tu le dis ici, je l'aurais dit au-dessus, mais OK} %%%%%%%%%%%%%%%%%%%%%%%%% \section{Conclusion} \label{sec:ccl} %%%%%%%%%%%%%%%%%%%%%%%%% -Using the SCI algorithm named \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI), we have produced FCI-quality frozen-core correlation energies for twelve cyclic molecules (see Fig.~\ref{fig:mol}) in the correlation-consistent double-$\zeta$ Dunning basis set (cc-pVDZ). +Using \trashDMJ{the} \DMJ{a} SCI algorithm named \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI), we have produced FCI-quality frozen-core correlation energies for twelve cyclic molecules (see Fig.~\ref{fig:mol}) in the correlation-consistent double-$\zeta$ Dunning basis set (cc-pVDZ). These estimates, which are likely accurate to a few tenths of a millihartree, have been obtained by extrapolating CIPSI energies to the FCI limit based on a set of orbitals obtained by minimizing the CIPSI variational energy. -Compared to natural orbitals, we have shown that, by using energetically optimized orbitals, one can reduce the size of the variational space by one order of magnitude for the same variational energy. +\trashDMJ{Compared to natural orbitals, we have shown that, by} Using energetically optimized orbitals, one can reduce the size of the variational space by one order of magnitude for the same variational energy \DMJ{as compared +to natural orbitals.} Thanks to these reference FCI energies, we have then benchmarked three families of popular electronic structure methods: i) the MP perturbation series up to fifth-order (MP2, MP3, MP4, and MP5), ii) the approximate CC series CC2, CC3, and CC4, and iii) the ``complete'' CC series CCSD, CCSDT, and CCSDTQ. -Our results have shown that, with a $\order*{N^7}$ scaling, MP4 provides an interesting accuracy/cost ratio for this particular set of weakly correlated systems, while MP5 systematically worsen the perturbative estimates of the correlation energy. -We have evidenced that CC3 (where the triples are computed iteratively) also outperforms the perturbative-triples CCSD(T) method with the same $\order*{N^7}$ scaling, its completely renormalized version CR-CC(2,3), but also its more expensive parent, CCSDT. -A similar trend is observed for the methods including quadruple excitations, where the $\order*{N^9}$ CC4 model has been shown to be more accurate than CCSDTQ [which scales as $\order*{N^{10}}$]. -Of course, the present trends are only valid for this particular class of (weakly-correlated) systems and it would be desirable to provide more variety in terms of systems in the future by including more challenging systems such as, for example, transition metal compounds. -Some work along this line is currently being done. +\trashDMJ{Our results have shown that,} With a $\order*{N^7}$ scaling, MP4 provides an interesting accuracy/cost ratio for this particular set of weakly correlated systems, while MP5 systematically worsen the perturbative estimates of the correlation energy. +\trashDMJ{We have evidenced that} \DMJ{In addition,} CC3 (where the triples are computed iteratively) \trashDMJ{also} outperforms the perturbative-triples CCSD(T) method with the same $\order*{N^7}$ scaling, its completely renormalized version CR-CC(2,3), \trashDMJ{but also} \DMJ{as well as} its more expensive parent, CCSDT. +A similar trend is observed for the methods including quadruple excitations, where the $\order*{N^9}$ CC4 model has been shown to be \DMJ{slightly} more accurate than CCSDTQ [which scales as $\order*{N^{10}}$], \DMJ{both methods +providing correlation energies within 2 \milli\hartree of the FCI limit.} +Of course, the present trends are only valid for this particular class of (weakly-correlated) systems and it would be desirable to \trashDMJ{provide more} \DMJ{to have a broader} variety \trashDMJ{in terms }of systems in the future by including more challenging systems such as, for example, transition metal compounds. +Some work along this line is currently being \trashDMJ{done} \DMJ{performed}. As perspectives, we are currently investigating the performance of the present approach for excited states in order to expand the QUEST database of vertical excitation energies. \cite{Veril_2021} We hope to report on this in the near future. @@ -715,7 +730,7 @@ The compression of the variational space brought by optimized orbitals could be %%%%%%%%%%%%%%%%%%%%%%%%% \begin{acknowledgements} -This work was performed using HPC resources from GENCI-TGCC (2021-gen1738) and from CALMIP (Toulouse) under allocation 2021-18005, and was also supported by the European Centre of Excellence in Exascale Computing TREX --- Targeting Real Chemical Accuracy at the Exascale. This project has received funding from the European Union's Horizon 2020 --- Research and Innovation program --- under grant agreement no.~952165. +This work was performed using HPC resources from GENCI-TGCC (2021-gen1738)\DMJ{, from the CCIPL computational center installed in Nantes,} and from CALMIP (Toulouse) under allocation 2021-18005, and was also supported by the European Centre of Excellence in Exascale Computing TREX --- Targeting Real Chemical Accuracy at the Exascale. This project has received funding from the European Union's Horizon 2020 --- Research and Innovation program --- under grant agreement no.~952165. This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481). \end{acknowledgements} %%%%%%%%%%%%%%%%%%%%%%%%%