Date: 01/03/2021 01:56:57 =============== 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 : CBD_D4h Task server running : tcp://172.28.0.212:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001247 s ] [ CPU TIME: 0.062288 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.029339 s ] [ CPU TIME: 0.063211 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.045526 s ] [ CPU TIME: 0.064099 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.061171 s ] [ CPU TIME: 0.065264 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.061717 s ] [ CPU TIME: 0.065606 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019176 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.173308 s ] [ CPU TIME: 3.796958 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019466 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.182071 s ] [ CPU TIME: 4.176345 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019524 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.186105 s ] [ CPU TIME: 4.337071 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019531 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.188862 s ] [ CPU TIME: 4.455932 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.193857 s ] [ CPU TIME: 4.680518 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.209720 s ] [ CPU TIME: 5.393134 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.212219 s ] [ CPU TIME: 5.506066 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.214733 s ] [ CPU TIME: 5.619405 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.217180 s ] [ CPU TIME: 5.729635 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.017702 0.000000 C 6.000000 1.017702 0.000000 0.000000 C 6.000000 -1.017702 0.000000 0.000000 C 6.000000 0.000000 -1.017702 0.000000 H 1.000000 0.000000 2.092429 0.000000 H 1.000000 2.092429 0.000000 0.000000 H 1.000000 0.000000 -2.092429 0.000000 H 1.000000 -2.092429 0.000000 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.228333 s ] [ CPU TIME: 6.246256 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.020000 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.242465 s ] [ CPU TIME: 6.928536 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.243781 s ] [ CPU TIME: 6.993787 s ] <<<<< .. * mo_num 128 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.025364 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.321189 s ] [ CPU TIME: 11.051611 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.025364 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.321742 s ] [ CPU TIME: 11.081849 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.025364 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.322266 s ] [ CPU TIME: 11.110634 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.025364 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.352639 s ] [ CPU TIME: 12.747896 s ] <<<<< .. AO map initialized : 43398586 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.026520 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.354914 s ] [ CPU TIME: 12.874560 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.026520 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.355592 s ] [ CPU TIME: 12.912868 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 244.073244094849 MB Number of AO integrals : 21361963 cpu time : 419.623571000000 s wall time : 7.29554605484009 s ( x 57.5177742482496 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.295525 GB ] [ VIRT MEM : 5.517181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.788041 s ] [ CPU TIME: 442.050659 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.299850 GB ] [ VIRT MEM : 5.644730 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.795091 s ] [ CPU TIME: 442.528794 s ] <<<<< .. .. >>>>> [ RES MEM : 0.299850 GB ] [ VIRT MEM : 5.644730 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.795485 s ] [ CPU TIME: 442.557413 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.303295 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.977780 s ] [ CPU TIME: 454.213718 s ] <<<<< .. .. >>>>> [ RES MEM : 0.303295 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.978053 s ] [ CPU TIME: 454.234307 s ] <<<<< .. * Nuclear repulsion energy 99.44981960704467 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.310055 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.058865 s ] [ CPU TIME: 460.037118 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.310097 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.062227 s ] [ CPU TIME: 460.278768 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.310226 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.064172 s ] [ CPU TIME: 460.418074 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.310226 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.064765 s ] [ CPU TIME: 460.460692 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.310226 GB ] [ VIRT MEM : 5.644913 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.065333 s ] [ CPU TIME: 460.501457 s ] <<<<< .. .. >>>>> [ RES MEM : 0.310226 GB ] [ VIRT MEM : 5.649055 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.065710 s ] [ CPU TIME: 460.527777 s ] <<<<< .. Energy of the guess = -142.325816850081 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -151.7983200165 -9.4725031664 0.6447105800 0.0000000000 1 2 -153.4292256510 -1.6309056345 0.1957574309 0.0000000000 2 3 -153.5964682461 -0.1672425952 0.0371153369 0.0000000000 3 4 -153.6039458547 -0.0074776086 0.0077797094 0.0000000000 4 5 -153.6042452633 -0.0002994086 0.0020757062 0.0000000000 5 6 -153.6042864661 -0.0000412028 0.0010967126 0.0000000000 6 7 -153.6042902833 -0.0000038172 0.0007322499 0.0000000000 7 8 -153.6042912631 -0.0000009797 0.0005401475 0.0000000000 8 9 -153.6042925576 -0.0000012945 0.0005758663 0.5000000000 0 10 -153.6042927172 -0.0000001596 0.0001342103 0.2500000000 1 11 -153.6042927816 -0.0000000645 0.0000878203 0.1250000000 0 12 -153.6042928064 -0.0000000248 0.0000493654 0.0625000000 1 13 -153.6042928141 -0.0000000076 0.0000251891 0.0312500000 0 14 -153.6042928160 -0.0000000019 0.0000119679 0.0156250000 1 15 -153.6042928164 -0.0000000004 0.0000055206 0.0078125000 0 16 -153.6042928164 -0.0000000001 0.0000025017 0.0039062500 1 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.314621 GB ] [ VIRT MEM : 5.649284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.633093 s ] [ CPU TIME: 758.040020 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.3277521967 2 -11.3277103498 3 -11.1971569516 4 -11.1971180913 5 -1.1828747245 6 -0.9053673607 7 -0.8590355086 8 -0.7533710113 9 -0.6671485747 10 -0.5573041824 11 -0.5427708019 12 -0.4995805016 13 -0.4801212064 14 -0.2229855399 15 0.0209000953 16 0.0361880767 17 0.0390619643 18 0.0469614629 19 0.0585325171 20 0.1176808891 21 0.1226705671 22 0.1305973385 23 0.1328276187 24 0.1400389387 25 0.1518236493 26 0.1532265952 27 0.1542488497 28 0.1594823594 29 0.1597097535 30 0.1760416469 31 0.1785517905 32 0.1921800213 33 0.2537209678 34 0.2601333687 35 0.2694866943 36 0.3122617204 37 0.3264168513 38 0.3356747105 39 0.3442573228 40 0.3787537312 41 0.3869412008 42 0.4000404540 43 0.4141318545 44 0.4368012471 45 0.4377674154 46 0.4398195731 47 0.4704325943 48 0.4733597160 49 0.4857624189 50 0.5274936168 51 0.5314977413 52 0.5478139700 53 0.5659241605 54 0.5800769752 55 0.5951575747 56 0.6258834981 57 0.6284464009 58 0.6397205196 59 0.6410796529 60 0.6560095081 61 0.6724331927 62 0.6778354433 63 0.6933083966 64 0.7073333186 65 0.7222289056 66 0.7498116388 67 0.7837692785 68 0.8405259727 69 0.8430778357 70 0.8461378106 71 0.8475727637 72 0.8765294699 73 0.9050655021 74 1.0211323837 75 1.0326698385 76 1.0417720806 77 1.0486912778 78 1.0863393712 79 1.0888773850 80 1.1100223908 81 1.1170740653 82 1.1908149335 83 1.2855259909 84 1.3052916514 85 1.3527430492 86 1.3862233108 87 1.4331017038 88 1.4722289373 89 1.4898444871 90 1.5162309286 91 1.5710408390 92 1.6202672905 93 1.6343663974 94 1.6473431491 95 1.7131201888 96 1.7149907595 97 1.7231292521 98 1.7352287777 99 1.7428806563 100 1.8386883975 101 1.8726706563 102 1.8868915429 103 1.8885929783 104 1.9242765320 105 2.0282278908 106 2.0318782895 107 2.0600039507 108 2.1298026105 109 2.2310258332 110 2.2533721510 111 2.2710146189 112 2.2962492555 113 2.3008413259 114 2.3039390469 115 2.3567971024 116 2.3812363235 117 2.6241546210 118 2.7172450600 119 2.7255353705 120 2.7585142994 121 2.7754424674 122 2.7944695193 123 2.8550998657 124 3.0269561023 125 3.4516456718 126 3.6370132867 127 3.6975323113 128 4.4380993033 ======== ================ .. >>>>> [ RES MEM : 0.314960 GB ] [ VIRT MEM : 5.789963 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.640478 s ] [ CPU TIME: 758.547734 s ] <<<<< .. * SCF energy -153.6042928164436 .. >>>>> [ RES MEM : 0.315079 GB ] [ VIRT MEM : 5.789963 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.780276 s ] [ CPU TIME: 767.047738 s ] <<<<< .. Wall time: 0:00:16