Date: 28/10/2020 11:08:52 =============== 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 : imidazole Task server running : tcp://172.28.0.238:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.059150 s ] [ CPU TIME: 0.037130 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.009003 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.082756 s ] [ CPU TIME: 0.038228 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.097852 s ] [ CPU TIME: 0.039136 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.101523 s ] [ CPU TIME: 0.040414 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.009201 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.102132 s ] [ CPU TIME: 0.040847 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010788 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.146327 s ] [ CPU TIME: 1.281475 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011059 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.172181 s ] [ CPU TIME: 2.696152 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011074 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.175954 s ] [ CPU TIME: 2.916949 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011086 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.179332 s ] [ CPU TIME: 3.123654 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011246 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.183813 s ] [ CPU TIME: 3.409153 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011246 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.193645 s ] [ CPU TIME: 4.046619 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.011269 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.197468 s ] [ CPU TIME: 4.293948 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.011284 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.200891 s ] [ CPU TIME: 4.515547 s ] <<<<< .. .. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.203618 s ] [ CPU TIME: 4.692507 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 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.207823 s ] [ CPU TIME: 4.974093 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.011288 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.214460 s ] [ CPU TIME: 5.412670 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.216110 s ] [ CPU TIME: 5.524320 s ] <<<<< .. * mo_num 90 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.287195 s ] [ CPU TIME: 10.326712 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.287983 s ] [ CPU TIME: 10.380054 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.288749 s ] [ CPU TIME: 10.432164 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.014622 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.300410 s ] [ CPU TIME: 11.222652 s ] <<<<< .. AO map initialized : 10399080 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015297 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.303095 s ] [ CPU TIME: 11.404489 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.015297 GB ] [ VIRT MEM : 4.942703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.304018 s ] [ CPU TIME: 11.467187 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 67.8052654266357 MB Number of AO integrals : 5515596 cpu time : 250.300397000000 s wall time : 3.94872379302979 s ( x 63.3876690595138 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.115082 GB ] [ VIRT MEM : 5.244865 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.292505 s ] [ CPU TIME: 264.543528 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.117779 GB ] [ VIRT MEM : 5.359585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.297774 s ] [ CPU TIME: 264.908371 s ] <<<<< .. .. >>>>> [ RES MEM : 0.117779 GB ] [ VIRT MEM : 5.359585 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.298273 s ] [ CPU TIME: 264.944165 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.125767 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.406118 s ] [ CPU TIME: 272.135807 s ] <<<<< .. .. >>>>> [ RES MEM : 0.125767 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.406460 s ] [ CPU TIME: 272.160499 s ] <<<<< .. * Nuclear repulsion energy 163.5043497210638 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.127621 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.445530 s ] [ CPU TIME: 274.926974 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.127632 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.448035 s ] [ CPU TIME: 275.104168 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.449603 s ] [ CPU TIME: 275.215043 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.450375 s ] [ CPU TIME: 275.269004 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.359760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.451102 s ] [ CPU TIME: 275.319806 s ] <<<<< .. .. >>>>> [ RES MEM : 0.127636 GB ] [ VIRT MEM : 5.361797 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.451497 s ] [ CPU TIME: 275.347620 s ] <<<<< .. Energy of the guess = -214.066550607744 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -224.1831594583 -10.1166088505 0.3186189952 0.0000000000 1 2 -224.6926751164 -0.5095156582 0.1816726888 0.0000000000 2 3 -224.8297482840 -0.1370731676 0.0245593291 0.0000000000 3 4 -224.8345732374 -0.0048249534 0.0093354763 0.0000000000 4 5 -224.8351489910 -0.0005757537 0.0056265898 0.0000000000 5 6 -224.8353072906 -0.0001582995 0.0025781603 0.0000000000 6 7 -224.8353481578 -0.0000408672 0.0009814212 0.0000000000 7 8 -224.8353555268 -0.0000073690 0.0003121344 0.0000000000 8 9 -224.8353560994 -0.0000005726 0.0003161278 0.0000000000 9 10 -224.8353561192 -0.0000000198 0.0003749936 0.0000000000 10 11 -224.8353566313 -0.0000005121 0.0003741129 0.5000000000 0 12 -224.8353566756 -0.0000000443 0.0000701403 0.2500000000 1 13 -224.8353566955 -0.0000000198 0.0000539163 0.1250000000 0 14 -224.8353567059 -0.0000000104 0.0000364502 0.0625000000 1 15 -224.8353567111 -0.0000000052 0.0000226403 0.0312500000 0 16 -224.8353567134 -0.0000000023 0.0000132689 0.0156250000 1 17 -224.8353567148 -0.0000000014 0.0000016197 0.0078125000 2 18 -224.8353567148 -0.0000000000 0.0000004129 0.0039062500 3 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.130669 GB ] [ VIRT MEM : 5.361797 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.946143 s ] [ CPU TIME: 443.104703 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.6218096591 2 -15.5413841544 3 -11.2956911875 4 -11.2616042887 5 -11.2416877121 6 -1.3387985275 7 -1.1631384202 8 -1.0050567007 9 -0.8252417406 10 -0.7960701326 11 -0.7553131414 12 -0.6044511928 13 -0.5984608858 14 -0.5935801293 15 -0.5651932229 16 -0.4306514226 17 -0.3930533257 18 -0.3166815424 19 0.1723745930 20 0.1837592604 21 0.2224237020 22 0.2287636106 23 0.2366888005 24 0.2455990133 25 0.3739213882 26 0.3935779417 27 0.4476710018 28 0.4626310817 29 0.5948660714 30 0.6245036543 31 0.6771922988 32 0.6815812035 33 0.7161793594 34 0.7273528781 35 0.7676243433 36 0.7925098661 37 0.8182374320 38 0.8323356407 39 0.9090677898 40 0.9349015980 41 0.9561172830 42 1.0044111309 43 1.0433693399 44 1.0781228359 45 1.0990846469 46 1.1058249974 47 1.1470092827 48 1.1679633528 49 1.1907460699 50 1.2908929299 51 1.3211206511 52 1.3255136551 53 1.3615969580 54 1.4125882740 55 1.4550731498 56 1.4755693802 57 1.5611993195 58 1.6863999134 59 1.7439493819 60 1.7821958486 61 1.8059380625 62 1.8224969620 63 1.8711358685 64 1.9104529563 65 1.9543592530 66 1.9596592847 67 2.0578038908 68 2.0762927358 69 2.1014408880 70 2.1415577851 71 2.1748603472 72 2.2120503877 73 2.2584985414 74 2.4085321565 75 2.4154683174 76 2.4753417316 77 2.5809321730 78 2.6087989264 79 2.6571173418 80 2.7503060389 81 2.7754123322 82 2.7824040762 83 2.8612642393 84 2.9267739386 85 3.0350457549 86 3.0568215335 87 3.1332785813 88 3.2077484591 89 3.5289870121 90 3.7995277541 ======== ================ .. >>>>> [ RES MEM : 0.130928 GB ] [ VIRT MEM : 5.500519 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.952051 s ] [ CPU TIME: 443.515256 s ] <<<<< .. * SCF energy -224.8353567148030 .. >>>>> [ RES MEM : 0.130993 GB ] [ VIRT MEM : 5.500519 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.200843 s ] [ CPU TIME: 458.967823 s ] <<<<< .. Wall time: 0:00:10