Date: 10/11/2020 10:00:11 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : pyrazine Task server running : tcp://172.28.1.81:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.008987 GB ] [ VIRT MEM : 0.137356 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000726 s ] [ CPU TIME: 0.013861 s ] <<<<< .. * mo_num 104 Read mo_coef .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.011250 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.111619 s ] [ CPU TIME: 5.837005 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011799 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.207188 s ] [ CPU TIME: 12.598480 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011837 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.211228 s ] [ CPU TIME: 12.848233 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011879 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.215238 s ] [ CPU TIME: 13.092491 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011887 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.218545 s ] [ CPU TIME: 13.310127 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.012054 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.252680 s ] [ CPU TIME: 15.689130 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012054 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.253828 s ] [ CPU TIME: 15.770224 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.012081 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.256337 s ] [ CPU TIME: 15.945996 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.012100 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.258823 s ] [ CPU TIME: 16.120535 s ] <<<<< .. .. >>>>> [ RES MEM : 0.012100 GB ] [ VIRT MEM : 4.868271 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.261601 s ] [ CPU TIME: 16.313715 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.128146 0.695926 C 6.000000 0.000000 -1.128146 0.695926 C 6.000000 0.000000 1.128146 -0.695926 C 6.000000 0.000000 -1.128146 -0.695926 N 7.000000 0.000000 0.000000 1.410893 N 7.000000 0.000000 0.000000 -1.410893 H 1.000000 0.000000 2.057184 1.244806 H 1.000000 0.000000 -2.057184 1.244806 H 1.000000 0.000000 2.057184 -1.244806 H 1.000000 0.000000 -2.057184 -1.244806 ================ ============ ============ ============ ============ * mo_label Natural .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.014793 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.278487 s ] [ CPU TIME: 17.495241 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.014793 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.279777 s ] [ CPU TIME: 17.585248 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.014793 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.280564 s ] [ CPU TIME: 17.640241 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.014900 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.284613 s ] [ CPU TIME: 17.922916 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.291262 s ] [ CPU TIME: 18.379504 s ] <<<<< .. .. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.291603 s ] [ CPU TIME: 18.403247 s ] <<<<< .. * Nuclear repulsion energy 209.0820443771775 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.015282 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.292911 s ] [ CPU TIME: 18.494016 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016056 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.294035 s ] [ CPU TIME: 18.572226 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016056 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.295683 s ] [ CPU TIME: 18.686879 s ] <<<<< .. AO map initialized : 18638565 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016449 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.297159 s ] [ CPU TIME: 18.789696 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016449 GB ] [ VIRT MEM : 4.958447 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.297979 s ] [ CPU TIME: 18.846878 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 112.418842315674 MB Number of AO integrals : 9711827 cpu time : 349.234772000000 s wall time : 5.59250211715698 s ( x 62.4469628591822 ) .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.165295 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.930901 s ] [ CPU TIME: 370.958687 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.165359 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.934762 s ] [ CPU TIME: 371.225654 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.165359 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.935542 s ] [ CPU TIME: 371.281386 s ] <<<<< .. .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.165359 GB ] [ VIRT MEM : 5.301445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.936292 s ] [ CPU TIME: 371.335068 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.940300 s ] [ CPU TIME: 371.599827 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.941699 s ] [ CPU TIME: 371.698655 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.942441 s ] [ CPU TIME: 371.751048 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.435944 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.943179 s ] [ CPU TIME: 371.803089 s ] <<<<< .. .. >>>>> [ RES MEM : 0.167740 GB ] [ VIRT MEM : 5.438667 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.943590 s ] [ CPU TIME: 371.831921 s ] <<<<< .. Energy of the guess = -262.703010944997 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -262.7030109450 -0.0000000000 0.0000001463 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.168201 GB ] [ VIRT MEM : 5.438667 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.988346 s ] [ CPU TIME: 375.031933 s ] <<<<< .. ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.169956 GB ] [ VIRT MEM : 5.438850 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.116018 s ] [ CPU TIME: 383.554222 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.5950841990 2 -15.5950630204 3 -11.2871365673 4 -11.2870969200 5 -11.2859250433 6 -11.2859152788 7 -1.3085040758 8 -1.2204500800 9 -1.0540882665 10 -0.9024940345 11 -0.8878053045 12 -0.7263121712 13 -0.7020094593 14 -0.6764771914 15 -0.6089187869 16 -0.5724000631 17 -0.5485129547 18 -0.4987223423 19 -0.4326781271 20 -0.4091970842 21 -0.3577833549 22 0.0927443286 23 0.1216705721 24 0.1957464933 25 0.2089398273 26 0.2424194161 27 0.2471508106 28 0.3306657759 29 0.3320740342 30 0.4341341399 31 0.4590972407 32 0.4636990017 33 0.5785536963 34 0.6078428457 35 0.6327495382 36 0.6408453045 37 0.6550976338 38 0.7007492109 39 0.7030937799 40 0.7097068691 41 0.7498893046 42 0.7717211956 43 0.7783767337 44 0.8018308558 45 0.8582236161 46 0.9112357891 47 0.9381628970 48 0.9538534506 49 0.9781890251 50 1.0721947945 51 1.0738058989 52 1.0769261831 53 1.1037956244 54 1.1095557808 55 1.1443336349 56 1.1667959975 57 1.1829247717 58 1.1930358730 59 1.2575894520 60 1.2757183353 61 1.3198525112 62 1.3797093373 63 1.3963368603 64 1.4129546561 65 1.4279483393 66 1.5219426150 67 1.5835624430 68 1.6268184874 69 1.7427144363 70 1.8067847158 71 1.8222285148 72 1.8252943009 73 1.8413402439 74 1.8879348737 75 1.9060700224 76 1.9157660589 77 1.9177801933 78 1.9618326880 79 1.9716490954 80 2.0262550870 81 2.1092051445 82 2.1240967659 83 2.2095638343 84 2.2313782220 85 2.2612677777 86 2.2781352871 87 2.3474949700 88 2.4476313197 89 2.4706952760 90 2.5276077931 91 2.5387660873 92 2.5488935803 93 2.6997824938 94 2.8179050946 95 2.8514477401 96 2.8562876245 97 2.8771196939 98 2.8988501526 99 3.1315069451 100 3.1766624961 101 3.2041387597 102 3.2359888924 103 3.3252468940 104 3.7732923239 ======== ================ .. >>>>> [ RES MEM : 0.171856 GB ] [ VIRT MEM : 5.577572 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.122637 s ] [ CPU TIME: 384.018657 s ] <<<<< .. * SCF energy -262.7030109449970 .. >>>>> [ RES MEM : 0.172337 GB ] [ VIRT MEM : 5.577572 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.262619 s ] [ CPU TIME: 393.184157 s ] <<<<< .. Wall time: 0:00:08