Date: 03/11/2020 15:16:00 =============== Quantum Package =============== Git Commit: Fixed NaN bug in DIIS Git Date : Wed Sep 2 18:48:45 2020 +0200 Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 EZFIO Dir : benzene Task server running : tcp://172.28.1.77:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017380 GB ] [ VIRT MEM : 0.201355 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001374 s ] [ CPU TIME: 0.059267 s ] <<<<< .. * mo_num 114 Read mo_coef .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.087250 s ] [ CPU TIME: 1.548325 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020390 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.097118 s ] [ CPU TIME: 2.220840 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.020439 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.101992 s ] [ CPU TIME: 2.513143 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.020481 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.106467 s ] [ CPU TIME: 2.786671 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.020489 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.109989 s ] [ CPU TIME: 3.016580 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.020691 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.115048 s ] [ CPU TIME: 3.361732 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020691 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.124159 s ] [ CPU TIME: 3.999490 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.020721 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.126967 s ] [ CPU TIME: 4.196035 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.020737 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.129941 s ] [ CPU TIME: 4.404604 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020737 GB ] [ VIRT MEM : 4.924541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.132624 s ] [ CPU TIME: 4.590502 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 ================ ============ ============ ============ ============ * mo_label Canonical .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.023663 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.195237 s ] [ CPU TIME: 8.966821 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.023663 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.219412 s ] [ CPU TIME: 10.680173 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.023663 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.230385 s ] [ CPU TIME: 11.458083 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.023853 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.241385 s ] [ CPU TIME: 12.241341 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.253388 s ] [ CPU TIME: 13.091842 s ] <<<<< .. .. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.253703 s ] [ CPU TIME: 13.115733 s ] <<<<< .. * Nuclear repulsion energy 203.8798189745396 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.299391 s ] [ CPU TIME: 16.351258 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024921 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.306373 s ] [ CPU TIME: 16.846687 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.025280 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.364390 s ] [ CPU TIME: 20.956931 s ] <<<<< .. AO map initialized : 26357430 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.025723 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.376385 s ] [ CPU TIME: 21.807855 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.025723 GB ] [ VIRT MEM : 5.014751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.386373 s ] [ CPU TIME: 22.515952 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 160.661808013916 MB Number of AO integrals : 13722502 cpu time : 527.471407000000 s wall time : 8.41025805473328 s ( x 62.7176245446048 ) .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.213047 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.892141 s ] [ CPU TIME: 556.633565 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.213142 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.895957 s ] [ CPU TIME: 556.892928 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.213142 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.896748 s ] [ CPU TIME: 556.948847 s ] <<<<< .. .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.213142 GB ] [ VIRT MEM : 5.420338 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.897500 s ] [ CPU TIME: 557.001798 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.216827 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.902518 s ] [ CPU TIME: 557.349179 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.904124 s ] [ CPU TIME: 557.462608 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.904895 s ] [ CPU TIME: 557.517119 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.531101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.905682 s ] [ CPU TIME: 557.572377 s ] <<<<< .. .. >>>>> [ RES MEM : 0.217022 GB ] [ VIRT MEM : 5.532715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.906131 s ] [ CPU TIME: 557.604113 s ] <<<<< .. Energy of the guess = -230.722244986006 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -230.7222449860 -0.0000000000 0.0000011344 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.218319 GB ] [ VIRT MEM : 5.532715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.993407 s ] [ CPU TIME: 563.788003 s ] <<<<< .. ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.219925 GB ] [ VIRT MEM : 5.532898 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.169235 s ] [ CPU TIME: 575.456451 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2379098983 2 -11.2373497027 3 -11.2373496811 4 -11.2361424289 5 -11.2361424073 6 -11.2355548407 7 -1.1494996859 8 -1.0137847021 9 -1.0137846148 10 -0.8223064372 11 -0.8223064157 12 -0.7069566985 13 -0.6416989180 14 -0.6158085349 15 -0.5852684847 16 -0.5852683926 17 -0.4997750520 18 -0.4911424881 19 -0.4911424429 20 -0.3338439301 21 -0.3338436038 22 0.1379132400 23 0.1379134541 24 0.1829848446 25 0.2202640433 26 0.2202640855 27 0.2561040769 28 0.2561040857 29 0.2732602420 30 0.3519954709 31 0.4383078868 32 0.4383079154 33 0.4707683530 34 0.4707683572 35 0.5847657643 36 0.5901850089 37 0.6762553886 38 0.6801811354 39 0.7128895081 40 0.7315803194 41 0.7315803302 42 0.7415985442 43 0.7415985511 44 0.7448380974 45 0.7452000771 46 0.7452001611 47 0.8231943527 48 0.8231943824 49 0.8536231547 50 0.8536231974 51 0.8902954412 52 0.8902954960 53 0.9110483652 54 0.9901291185 55 0.9984369850 56 1.0484687533 57 1.1071751729 58 1.1071752011 59 1.1279939501 60 1.1528401060 61 1.2043615894 62 1.2043616778 63 1.2460389758 64 1.2460390604 65 1.2470982821 66 1.2470983482 67 1.3156355765 68 1.3210417124 69 1.3210417344 70 1.4722192930 71 1.5170676673 72 1.5170676735 73 1.7199385742 74 1.7450739662 75 1.7450739800 76 1.7690395422 77 1.8154838075 78 1.8732575832 79 1.8732576267 80 1.9015753397 81 1.9015754058 82 1.9016451293 83 1.9542326587 84 1.9542327214 85 1.9655627282 86 1.9655627524 87 1.9656459606 88 2.0940985744 89 2.0940986347 90 2.1291123953 91 2.1504136525 92 2.1504136700 93 2.1691224572 94 2.1716119726 95 2.1716119793 96 2.2706942171 97 2.2706943096 98 2.2889851261 99 2.2889852007 100 2.3355834044 101 2.5032347418 102 2.5688361864 103 2.7159959115 104 2.7699366956 105 2.7699367310 106 2.7993652573 107 2.7993653152 108 2.9761622456 109 2.9761622476 110 3.0083510488 111 3.1448316569 112 3.2885499208 113 3.2885499532 114 4.0471872280 ======== ================ .. >>>>> [ RES MEM : 0.221790 GB ] [ VIRT MEM : 5.671619 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.177173 s ] [ CPU TIME: 576.015551 s ] <<<<< .. * SCF energy -230.7222449860287 .. >>>>> [ RES MEM : 0.222015 GB ] [ VIRT MEM : 5.671764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.784105 s ] [ CPU TIME: 592.426068 s ] <<<<< .. Wall time: 0:00:13