Date: 04/11/2020 09:56:52 =============== 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 : pyrazine Task server running : tcp://172.28.0.244:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.022448 s ] [ CPU TIME: 0.038786 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.046358 s ] [ CPU TIME: 0.039857 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.061847 s ] [ CPU TIME: 0.040605 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.076682 s ] [ CPU TIME: 0.041585 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077285 s ] [ CPU TIME: 0.042014 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010803 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.124714 s ] [ CPU TIME: 0.967554 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.134908 s ] [ CPU TIME: 1.457230 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011139 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.139078 s ] [ CPU TIME: 1.676696 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011147 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.142512 s ] [ CPU TIME: 1.882248 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011307 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.147237 s ] [ CPU TIME: 2.177041 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011307 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.157884 s ] [ CPU TIME: 2.868113 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.011330 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.161619 s ] [ CPU TIME: 3.109828 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.164619 s ] [ CPU TIME: 3.308278 s ] <<<<< .. .. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.167301 s ] [ CPU TIME: 3.484929 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 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.171737 s ] [ CPU TIME: 3.781076 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.011555 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.179480 s ] [ CPU TIME: 4.285595 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.011799 GB ] [ VIRT MEM : 4.860462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.181018 s ] [ CPU TIME: 4.388289 s ] <<<<< .. * mo_num 104 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.294504 s ] [ CPU TIME: 11.984709 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.295234 s ] [ CPU TIME: 12.034059 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.295949 s ] [ CPU TIME: 12.082436 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016167 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.317603 s ] [ CPU TIME: 13.530348 s ] <<<<< .. AO map initialized : 18638565 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.376687 s ] [ CPU TIME: 17.481683 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.016747 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.377656 s ] [ CPU TIME: 17.547505 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 : 366.595469000000 s wall time : 5.86772394180298 s ( x 62.4766046657873 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.164585 GB ] [ VIRT MEM : 5.303703 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.314765 s ] [ CPU TIME: 388.951007 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.167931 GB ] [ VIRT MEM : 5.438202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.321476 s ] [ CPU TIME: 389.412543 s ] <<<<< .. .. >>>>> [ RES MEM : 0.167931 GB ] [ VIRT MEM : 5.438202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.321993 s ] [ CPU TIME: 389.449371 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.171131 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.451817 s ] [ CPU TIME: 398.072389 s ] <<<<< .. .. >>>>> [ RES MEM : 0.171131 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.452172 s ] [ CPU TIME: 398.098392 s ] <<<<< .. * Nuclear repulsion energy 209.0820443771775 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.174938 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.515651 s ] [ CPU TIME: 402.591996 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.174950 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.519518 s ] [ CPU TIME: 402.865863 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.520968 s ] [ CPU TIME: 402.968349 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.521733 s ] [ CPU TIME: 403.022402 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.438377 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.522495 s ] [ CPU TIME: 403.075846 s ] <<<<< .. .. >>>>> [ RES MEM : 0.174965 GB ] [ VIRT MEM : 5.441101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.522949 s ] [ CPU TIME: 403.107969 s ] <<<<< .. Energy of the guess = -248.550726625465 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -261.4818703793 -12.9311437538 0.4647151577 0.0000000000 1 2 -262.0831609273 -0.6012905480 0.2634112865 0.0000000000 2 3 -262.2817044719 -0.1985435447 0.0432183583 0.0000000000 3 4 -262.2879916725 -0.0062872006 0.0210754643 0.0000000000 4 5 -262.2892736833 -0.0012820108 0.0079854167 0.0000000000 5 6 -262.2894442956 -0.0001706123 0.0016211584 0.0000000000 6 7 -262.2894536655 -0.0000093699 0.0005059583 0.0000000000 7 8 -262.2894537719 -0.0000001064 0.0010474641 0.5000000000 0 9 -262.2894542362 -0.0000004643 0.0005541421 0.2500000000 1 10 -262.2894546020 -0.0000003658 0.0003893982 0.1250000000 0 11 -262.2894548148 -0.0000002128 0.0002402589 0.0625000000 1 12 -262.2894549059 -0.0000000910 0.0001335684 0.0312500000 0 13 -262.2894549365 -0.0000000306 0.0000695011 0.0156250000 1 14 -262.2894549452 -0.0000000088 0.0000348956 0.0078125000 0 15 -262.2894549476 -0.0000000023 0.0000172419 0.0039062500 1 16 -262.2894549467 0.0000000009 0.0000250295 0.0078125000 0 17 -262.2894549479 -0.0000000012 0.0000125477 0.0039062500 1 18 -262.2894549482 -0.0000000003 0.0000060943 0.0019531250 0 19 -262.2894549483 -0.0000000001 0.0000030383 0.0009765625 1 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.176819 GB ] [ VIRT MEM : 5.441101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.420848 s ] [ CPU TIME: 667.241039 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.5839338268 2 -15.5838961264 3 -11.2990674030 4 -11.2990356893 5 -11.2979591258 6 -11.2979413954 7 -1.2974224930 8 -1.2109402633 9 -1.0502264350 10 -0.8914334708 11 -0.8846041680 12 -0.7144936226 13 -0.6844620017 14 -0.6754779105 15 -0.5956611336 16 -0.5943930705 17 -0.5496233782 18 -0.4928875046 19 -0.3904608107 20 -0.3830066256 21 -0.2024664294 22 -0.1142887204 23 0.1349214532 24 0.1955695368 25 0.2072336048 26 0.2391254276 27 0.2422025625 28 0.2815923933 29 0.3367374803 30 0.4382242800 31 0.4527527002 32 0.4612689470 33 0.5934123178 34 0.6111912106 35 0.6374930718 36 0.6461386523 37 0.6634870244 38 0.7108777587 39 0.7119107615 40 0.7245369893 41 0.7569387053 42 0.7777872887 43 0.7879285806 44 0.8067195863 45 0.8500189883 46 0.9114619036 47 0.9417895543 48 0.9572494918 49 0.9807467654 50 1.0691423789 51 1.0691887430 52 1.0709752578 53 1.0927007274 54 1.1123548789 55 1.1425148277 56 1.1505558465 57 1.1889315797 58 1.1993346093 59 1.2615389002 60 1.2850286926 61 1.3126522687 62 1.3797131576 63 1.4001639317 64 1.4162896972 65 1.4329053314 66 1.5225063316 67 1.5884973356 68 1.6359438899 69 1.7402299671 70 1.8050097748 71 1.8164693439 72 1.8268774029 73 1.8358956546 74 1.8889284596 75 1.9045871683 76 1.9185272349 77 1.9197972170 78 1.9615351397 79 1.9718502546 80 2.0327040148 81 2.1164933909 82 2.1317849849 83 2.2083023567 84 2.2353697324 85 2.2598267749 86 2.2835113584 87 2.3437881816 88 2.4465467698 89 2.4656796513 90 2.5203163039 91 2.5303936594 92 2.5517586420 93 2.7024983895 94 2.8092215821 95 2.8496133869 96 2.8619390325 97 2.8783293400 98 2.8944516606 99 3.1137507990 100 3.1656339826 101 3.2037684621 102 3.2184141037 103 3.3211628587 104 3.7580709015 ======== ================ .. >>>>> [ RES MEM : 0.177052 GB ] [ VIRT MEM : 5.579823 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.427656 s ] [ CPU TIME: 667.722789 s ] <<<<< .. * SCF energy -262.2894549483031 .. >>>>> [ RES MEM : 0.177113 GB ] [ VIRT MEM : 5.579823 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.539869 s ] [ CPU TIME: 674.986200 s ] <<<<< .. Wall time: 0:00:14