Date: 23/01/2021 11:34:18 =============== 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_D2h Task server running : tcp://172.28.1.58:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001120 s ] [ CPU TIME: 0.057225 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017342 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.003143 s ] [ CPU TIME: 0.058021 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.004867 s ] [ CPU TIME: 0.058759 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.007693 s ] [ CPU TIME: 0.059659 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017555 GB ] [ VIRT MEM : 0.203480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.008161 s ] [ CPU TIME: 0.059995 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019173 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.045294 s ] [ CPU TIME: 1.374627 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019466 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.055891 s ] [ CPU TIME: 1.934230 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.060871 s ] [ CPU TIME: 2.197868 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019527 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.120617 s ] [ CPU TIME: 5.702962 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.125652 s ] [ CPU TIME: 5.993236 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019737 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.128557 s ] [ CPU TIME: 6.163959 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019764 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.132021 s ] [ CPU TIME: 6.367276 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.143888 s ] [ CPU TIME: 7.065113 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.162986 s ] [ CPU TIME: 8.187826 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 -0.782486 -0.672080 0.000000 C 6.000000 0.782486 -0.672080 0.000000 C 6.000000 -0.782486 0.672080 0.000000 C 6.000000 0.782486 0.672080 0.000000 H 1.000000 -1.542278 -1.434041 0.000000 H 1.000000 1.542278 -1.434041 0.000000 H 1.000000 -1.542278 1.434041 0.000000 H 1.000000 1.542278 1.434041 0.000000 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.169561 s ] [ CPU TIME: 8.582759 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.020000 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.189328 s ] [ CPU TIME: 9.785235 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.926979 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.190798 s ] [ CPU TIME: 9.875417 s ] <<<<< .. * mo_num 128 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.025726 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.260803 s ] [ CPU TIME: 14.210764 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.025726 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.261431 s ] [ CPU TIME: 14.251884 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.025726 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.262055 s ] [ CPU TIME: 14.292061 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.025726 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.264682 s ] [ CPU TIME: 14.460189 s ] <<<<< .. AO map initialized : 43398586 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.026440 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.267321 s ] [ CPU TIME: 14.630917 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.026440 GB ] [ VIRT MEM : 5.017094 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.268114 s ] [ CPU TIME: 14.682248 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 254.538990020752 MB Number of AO integrals : 22021383 cpu time : 418.965961000000 s wall time : 7.20033693313599 s ( x 58.1869938713446 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.302547 GB ] [ VIRT MEM : 5.527912 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.614664 s ] [ CPU TIME: 443.812889 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.306049 GB ] [ VIRT MEM : 5.655460 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.624122 s ] [ CPU TIME: 444.454515 s ] <<<<< .. .. >>>>> [ RES MEM : 0.306049 GB ] [ VIRT MEM : 5.655460 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.624499 s ] [ CPU TIME: 444.481332 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.311668 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.775988 s ] [ CPU TIME: 453.994910 s ] <<<<< .. .. >>>>> [ RES MEM : 0.311668 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.776264 s ] [ CPU TIME: 454.016215 s ] <<<<< .. * Nuclear repulsion energy 98.83857178004062 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.317219 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.901145 s ] [ CPU TIME: 462.858879 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.317257 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.912971 s ] [ CPU TIME: 463.695448 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.317291 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.914885 s ] [ CPU TIME: 463.831622 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.317291 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.915511 s ] [ CPU TIME: 463.876197 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.317291 GB ] [ VIRT MEM : 5.655643 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.916100 s ] [ CPU TIME: 463.917586 s ] <<<<< .. .. >>>>> [ RES MEM : 0.317291 GB ] [ VIRT MEM : 5.659786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.916457 s ] [ CPU TIME: 463.943165 s ] <<<<< .. Energy of the guess = -141.045644088832 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -151.5957656878 -10.5501215989 0.7919152342 0.0000000000 1 2 -153.3894816703 -1.7937159825 0.2329173476 0.0000000000 2 3 -153.6511915802 -0.2617099099 0.0418612980 0.0000000000 3 4 -153.6607444024 -0.0095528222 0.0074883411 0.0000000000 4 5 -153.6610793305 -0.0003349281 0.0012526844 0.0000000000 5 6 -153.6610979676 -0.0000186371 0.0006975331 0.0000000000 6 7 -153.6610994559 -0.0000014883 0.0005568780 0.0000000000 7 8 -153.6610997931 -0.0000003372 0.0005047753 0.0000000000 8 9 -153.6611006411 -0.0000008480 0.0005809427 0.5000000000 0 10 -153.6611008270 -0.0000001859 0.0001931035 0.2500000000 1 11 -153.6611009112 -0.0000000842 0.0001177884 0.1250000000 0 12 -153.6611009453 -0.0000000340 0.0000637454 0.0625000000 1 13 -153.6611009559 -0.0000000107 0.0000310057 0.0312500000 0 14 -153.6611009586 -0.0000000027 0.0000142219 0.0156250000 1 15 -153.6611009592 -0.0000000006 0.0000063450 0.0078125000 0 16 -153.6611009593 -0.0000000001 0.0000028043 0.0039062500 1 17 -153.6611009594 -0.0000000000 0.0000000486 0.0019531250 2 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.321911 GB ] [ VIRT MEM : 5.661972 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.043565 s ] [ CPU TIME: 806.003966 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2517616048 2 -11.2512958113 3 -11.2501811548 4 -11.2497082742 5 -1.1623566938 6 -0.9150123946 7 -0.8301973482 8 -0.7046222151 9 -0.6988404596 10 -0.5556858373 11 -0.5397681188 12 -0.4751760979 13 -0.4604956018 14 -0.2753650587 15 0.0379595604 16 0.0428217525 17 0.0443904314 18 0.0578117685 19 0.0635097145 20 0.1196945509 21 0.1238139243 22 0.1299890880 23 0.1348498304 24 0.1440917156 25 0.1462946436 26 0.1522540367 27 0.1602167901 28 0.1672457066 29 0.1695921361 30 0.1731781326 31 0.1785063173 32 0.1919782678 33 0.2499100085 34 0.2661103865 35 0.2750458107 36 0.2966711854 37 0.3223452772 38 0.3339967472 39 0.3598246014 40 0.3681739219 41 0.3895890328 42 0.4135661404 43 0.4229582487 44 0.4309467099 45 0.4324733916 46 0.4530584153 47 0.4629596241 48 0.4750365764 49 0.4898170746 50 0.5210638705 51 0.5296294719 52 0.5326844374 53 0.5780456236 54 0.5782143483 55 0.6087038681 56 0.6177294694 57 0.6339912427 58 0.6378301536 59 0.6391481597 60 0.6454235130 61 0.6953197097 62 0.6978210455 63 0.7038611930 64 0.7090081492 65 0.7299397531 66 0.7661248535 67 0.7746602548 68 0.8374031701 69 0.8376641676 70 0.8473995627 71 0.8489906011 72 0.8799523550 73 0.9105774387 74 0.9700767813 75 1.0028334750 76 1.0507804735 77 1.0665636456 78 1.0754822598 79 1.1179175443 80 1.1562710934 81 1.1635317789 82 1.1875327880 83 1.2874686711 84 1.2974161565 85 1.3616933648 86 1.3849797061 87 1.4436233101 88 1.4966299963 89 1.5099642542 90 1.5179360843 91 1.5888739473 92 1.6087075311 93 1.6270994626 94 1.6615059300 95 1.6776883169 96 1.7182314176 97 1.7436995780 98 1.7692980612 99 1.7935722358 100 1.8347736098 101 1.8470979535 102 1.8630038028 103 1.9225051076 104 1.9313617674 105 1.9657546851 106 2.0421430404 107 2.1193660718 108 2.1427206072 109 2.1871176759 110 2.2072209428 111 2.2539551419 112 2.2673526669 113 2.2776301813 114 2.3483219199 115 2.3837054181 116 2.4897014055 117 2.6388033137 118 2.7124380694 119 2.7290349249 120 2.7407340151 121 2.7596361739 122 2.7736921537 123 2.8975440757 124 3.0151793374 125 3.4607506928 126 3.5995705152 127 3.6574480376 128 4.4414139535 ======== ================ .. >>>>> [ RES MEM : 0.322250 GB ] [ VIRT MEM : 5.800694 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.050048 s ] [ CPU TIME: 806.450533 s ] <<<<< .. * SCF energy -153.6611009593803 .. >>>>> [ RES MEM : 0.322353 GB ] [ VIRT MEM : 5.800694 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.231347 s ] [ CPU TIME: 818.071552 s ] <<<<< .. Wall time: 0:00:15