Date: 06/11/2020 23:06:10 =============== 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 : pyrimidine Task server running : tcp://172.28.1.22:41379 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.032579 s ] [ CPU TIME: 0.041070 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.008999 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.069599 s ] [ CPU TIME: 0.042192 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.091969 s ] [ CPU TIME: 0.043052 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.109686 s ] [ CPU TIME: 0.043991 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.009197 GB ] [ VIRT MEM : 0.137360 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.110319 s ] [ CPU TIME: 0.044444 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.010807 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.297957 s ] [ CPU TIME: 0.111737 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011063 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.311159 s ] [ CPU TIME: 0.777280 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.315105 s ] [ CPU TIME: 1.005787 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.390022 s ] [ CPU TIME: 5.925450 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011272 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.394443 s ] [ CPU TIME: 6.210203 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011272 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.408984 s ] [ CPU TIME: 7.168512 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.011295 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.412038 s ] [ CPU TIME: 7.370601 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.414975 s ] [ CPU TIME: 7.564872 s ] <<<<< .. .. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.434498 s ] [ CPU TIME: 8.850637 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 1.278060 C 6.000000 0.000000 0.000000 -1.378035 C 6.000000 0.000000 1.181508 -0.650197 C 6.000000 0.000000 -1.181508 -0.650197 N 7.000000 0.000000 1.197074 0.685918 N 7.000000 0.000000 -1.197074 0.685918 H 1.000000 0.000000 0.000000 2.358968 H 1.000000 0.000000 0.000000 -2.456022 H 1.000000 0.000000 2.143958 -1.144884 H 1.000000 0.000000 -2.143958 -1.144884 ================ ============ ============ ============ ============ .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 0.011311 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.439714 s ] [ CPU TIME: 9.199539 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.011528 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.449289 s ] [ CPU TIME: 9.832716 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.011772 GB ] [ VIRT MEM : 4.856556 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.450929 s ] [ CPU TIME: 9.942793 s ] <<<<< .. * mo_num 104 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.529939 s ] [ CPU TIME: 15.291448 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.530739 s ] [ CPU TIME: 15.346365 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.531533 s ] [ CPU TIME: 15.399917 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.016506 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.576075 s ] [ CPU TIME: 18.420739 s ] <<<<< .. AO map initialized : 18638565 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017097 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.579053 s ] [ CPU TIME: 18.622536 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.017097 GB ] [ VIRT MEM : 4.950638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.579994 s ] [ CPU TIME: 18.686448 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 112.042655944824 MB Number of AO integrals : 9707418 cpu time : 369.046911000000 s wall time : 5.93318486213684 s ( x 62.2004740413714 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.163883 GB ] [ VIRT MEM : 5.302715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.554109 s ] [ CPU TIME: 390.627183 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.167385 GB ] [ VIRT MEM : 5.437214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.559664 s ] [ CPU TIME: 391.009804 s ] <<<<< .. .. >>>>> [ RES MEM : 0.167385 GB ] [ VIRT MEM : 5.437214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.560157 s ] [ CPU TIME: 391.045297 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.170071 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.811427 s ] [ CPU TIME: 408.357386 s ] <<<<< .. .. >>>>> [ RES MEM : 0.170071 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.811796 s ] [ CPU TIME: 408.384287 s ] <<<<< .. * Nuclear repulsion energy 209.2515402214478 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.174656 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.851739 s ] [ CPU TIME: 411.252034 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.174717 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.854773 s ] [ CPU TIME: 411.469917 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.174725 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.856160 s ] [ CPU TIME: 411.569206 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.174725 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.856970 s ] [ CPU TIME: 411.626791 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.174725 GB ] [ VIRT MEM : 5.437397 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.857791 s ] [ CPU TIME: 411.686035 s ] <<<<< .. .. >>>>> [ RES MEM : 0.174725 GB ] [ VIRT MEM : 5.440121 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.858263 s ] [ CPU TIME: 411.719640 s ] <<<<< .. Energy of the guess = -247.961270118168 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -261.6675729573 -13.7063028392 0.4336473057 0.0000000000 1 2 -262.3631146209 -0.6955416636 0.2822522353 0.0000000000 2 3 -262.7023280187 -0.3392133978 0.0336651661 0.0000000000 3 4 -262.7112850862 -0.0089570674 0.0264372013 0.0000000000 4 5 -262.7133648964 -0.0020798102 0.0065578712 0.0000000000 5 6 -262.7135658612 -0.0002009648 0.0032363967 0.0000000000 6 7 -262.7136226190 -0.0000567578 0.0018749842 0.0000000000 7 8 -262.7136497491 -0.0000271301 0.0005976449 0.0000000000 8 9 -262.7136502343 -0.0000004851 0.0005548870 0.0000000000 9 10 -262.7136507959 -0.0000005617 0.0004290714 0.0000000000 10 11 -262.7136514425 -0.0000006466 0.0003562194 0.0000000000 11 12 -262.7136515589 -0.0000001164 0.0004465335 0.0000000000 12 13 -262.7136517938 -0.0000002349 0.0003848313 0.5000000000 0 14 -262.7136521176 -0.0000003239 0.0003424460 0.2500000000 1 15 -262.7136523938 -0.0000002761 0.0002719363 0.1250000000 0 16 -262.7136525864 -0.0000001927 0.0001933346 0.0625000000 1 17 -262.7136527712 -0.0000001848 0.0000799795 0.0312500000 2 18 -262.7136527912 -0.0000000200 0.0000284924 0.0156250000 3 19 -262.7136527971 -0.0000000060 0.0000057669 0.0078125000 4 20 -262.7136527973 -0.0000000002 0.0000013911 0.0039062500 5 21 -262.7136527973 -0.0000000000 0.0000004386 0.0019531250 6 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.177658 GB ] [ VIRT MEM : 5.440121 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.275167 s ] [ CPU TIME: 815.430129 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -15.5759834645 2 -15.5759579982 3 -11.3169306257 4 -11.3023348512 5 -11.3023205574 6 -11.2526798062 7 -1.3129751673 8 -1.1958458975 9 -1.0756181456 10 -0.8945342172 11 -0.8899928787 12 -0.7374092779 13 -0.6990829554 14 -0.6501919839 15 -0.5935432576 16 -0.5840854457 17 -0.5736500556 18 -0.4705667652 19 -0.4185421435 20 -0.4125811729 21 -0.3756246704 22 0.1040399608 23 0.1183880520 24 0.1859776018 25 0.2218805933 26 0.2311299620 27 0.2477019312 28 0.3278194649 29 0.3809721409 30 0.3812203949 31 0.4697600098 32 0.4942718181 33 0.5085701220 34 0.5376868521 35 0.6467856775 36 0.6524376248 37 0.6941565682 38 0.7150143800 39 0.7155616152 40 0.7254095492 41 0.7279467062 42 0.7437346919 43 0.8141957094 44 0.8192142490 45 0.8315909753 46 0.9180289963 47 0.9473372380 48 0.9493500172 49 0.9783664611 50 1.0591029748 51 1.0675963398 52 1.0733602774 53 1.0895795718 54 1.1429909191 55 1.1543593575 56 1.1886875530 57 1.1887691219 58 1.2305864832 59 1.2521714938 60 1.2969222110 61 1.3007311045 62 1.3043983606 63 1.3695625179 64 1.4133066343 65 1.5147287107 66 1.5225400625 67 1.5602854598 68 1.6820367762 69 1.7226826346 70 1.7612749964 71 1.7642787663 72 1.8150379071 73 1.8162319196 74 1.9016472086 75 1.9047250321 76 1.9301045757 77 1.9355029768 78 1.9888993074 79 1.9896438294 80 2.0450987356 81 2.1037462909 82 2.1414497156 83 2.1488665816 84 2.2512004919 85 2.2653367844 86 2.3093802065 87 2.4050564922 88 2.4580446373 89 2.4715544080 90 2.4962351688 91 2.5115844792 92 2.5724893518 93 2.6782360233 94 2.7466141202 95 2.8079627282 96 2.8887151622 97 2.8972411294 98 3.0227184067 99 3.0677910900 100 3.1341231936 101 3.2129942951 102 3.2756860340 103 3.3000745332 104 3.7717394970 ======== ================ .. >>>>> [ RES MEM : 0.177795 GB ] [ VIRT MEM : 5.578842 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.282161 s ] [ CPU TIME: 815.926770 s ] <<<<< .. * SCF energy -262.7136527973138 .. >>>>> [ RES MEM : 0.177830 GB ] [ VIRT MEM : 5.578842 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.570340 s ] [ CPU TIME: 834.999853 s ] <<<<< .. Wall time: 0:00:21