Date: 17/03/2021 09:01:10 =============== 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 : CBD_D4h Task server running : tcp://172.28.1.53:41279 .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001796 s ] [ CPU TIME: 0.057480 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.016145 s ] [ CPU TIME: 0.058291 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.017738 s ] [ CPU TIME: 0.058894 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.024801 s ] [ CPU TIME: 0.059849 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.017605 GB ] [ VIRT MEM : 0.201401 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.025258 s ] [ CPU TIME: 0.060172 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064316 s ] [ CPU TIME: 0.131916 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019482 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.070152 s ] [ CPU TIME: 0.459083 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019505 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.073493 s ] [ CPU TIME: 0.657660 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019512 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.076396 s ] [ CPU TIME: 0.838867 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.080161 s ] [ CPU TIME: 1.079513 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019672 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.083338 s ] [ CPU TIME: 1.286111 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.085752 s ] [ CPU TIME: 1.444885 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.088430 s ] [ CPU TIME: 1.620774 s ] <<<<< .. .. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.091035 s ] [ CPU TIME: 1.791400 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 : 0.019707 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.093894 s ] [ CPU TIME: 1.979089 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.098669 s ] [ CPU TIME: 2.285373 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 4.920994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.099788 s ] [ CPU TIME: 2.358831 s ] <<<<< .. * mo_num 80 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022793 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.152456 s ] [ CPU TIME: 5.920890 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.022793 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.153063 s ] [ CPU TIME: 5.964316 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022793 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.153662 s ] [ CPU TIME: 6.005851 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.022793 GB ] [ VIRT MEM : 5.007122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.174319 s ] [ CPU TIME: 7.427969 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.023125 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.175519 s ] [ CPU TIME: 7.511180 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.023125 GB ] [ VIRT MEM : 5.011028 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.176203 s ] [ CPU TIME: 7.559461 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 36.3832054138184 MB Number of AO integrals : 3212443 cpu time : 95.4028370000000 s wall time : 1.64898395538330 s ( x 57.8555277560745 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.094082 GB ] [ VIRT MEM : 5.276024 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.849681 s ] [ CPU TIME: 104.568406 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.097153 GB ] [ VIRT MEM : 5.378876 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.854408 s ] [ CPU TIME: 104.878101 s ] <<<<< .. .. >>>>> [ RES MEM : 0.097153 GB ] [ VIRT MEM : 5.378876 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.854812 s ] [ CPU TIME: 104.905946 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.099232 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.142674 s ] [ CPU TIME: 123.798036 s ] <<<<< .. .. >>>>> [ RES MEM : 0.099232 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.142954 s ] [ CPU TIME: 123.818655 s ] <<<<< .. * Nuclear repulsion energy 99.44981960704467 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.105881 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.162385 s ] [ CPU TIME: 125.194271 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.105885 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.164328 s ] [ CPU TIME: 125.331658 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.105885 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.165525 s ] [ CPU TIME: 125.415905 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.105885 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.166161 s ] [ CPU TIME: 125.461861 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.105885 GB ] [ VIRT MEM : 5.379059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.166764 s ] [ CPU TIME: 125.504202 s ] <<<<< .. .. >>>>> [ RES MEM : 0.105885 GB ] [ VIRT MEM : 5.382969 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.167097 s ] [ CPU TIME: 125.528067 s ] <<<<< .. Energy of the guess = -150.111176227308 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -153.4998910476 -3.3887148203 0.1885847211 0.0000000000 1 2 -153.5764342184 -0.0765431708 0.0754236032 0.0000000000 2 3 -153.5919287297 -0.0154945112 0.0101020268 0.0000000000 3 4 -153.5930484359 -0.0011197063 0.0088740730 0.0000000000 4 5 -153.5935144557 -0.0004660198 0.0094651673 0.0000000000 5 6 -153.5943048936 -0.0007904379 0.0088523171 0.0000000000 6 7 -153.5938404329 0.0004644607 0.0089353279 0.0000000000 0 8 -153.5942505492 -0.0004101162 0.0093352524 0.0000000000 1 9 -153.5946524553 -0.0004019061 0.0089781230 0.0000000000 0 10 -153.5950431675 -0.0003907122 0.0089372907 0.0000000000 1 11 -153.5954197925 -0.0003766250 0.0086527590 0.0000000000 0 12 -153.5957793163 -0.0003595238 0.0084457427 0.0000000000 1 13 -153.5961195357 -0.0003402194 0.0081488533 0.0000000000 0 14 -153.5964387916 -0.0003192559 0.0078651816 0.0000000000 1 15 -153.5967361026 -0.0002973110 0.0075463840 0.0000000000 0 16 -153.5970110339 -0.0002749313 0.0072279805 0.0000000000 1 17 -153.5990835808 -0.0020725469 0.0049920738 0.0000000000 2 18 -153.5991717214 -0.0000881406 0.0055244235 0.5000000000 0 19 -153.5992153051 -0.0000435837 0.0033564660 0.2500000000 1 20 -153.5992427732 -0.0000274682 0.0024298243 0.1250000000 0 21 -153.5992623420 -0.0000195688 0.0019079859 0.0625000000 1 22 -153.5992776134 -0.0000152714 0.0017843920 0.0312500000 0 23 -153.5992906228 -0.0000130094 0.0016534904 0.0156250000 1 24 -153.5993023195 -0.0000116967 0.0015306293 0.0078125000 0 25 -153.5993129033 -0.0000105837 0.0014194734 0.0039062500 1 26 -153.5993223774 -0.0000094742 0.0013198331 0.0019531250 0 27 -153.5993307720 -0.0000083945 0.0012295939 0.0009765625 1 28 -153.5993381618 -0.0000073899 0.0011470981 0.0004882812 0 29 -153.5993446436 -0.0000064818 0.0010709825 0.0002441406 1 30 -153.5993503179 -0.0000056743 0.0010003863 0.0001220703 0 31 -153.5993552801 -0.0000049622 0.0009346637 0.0000610352 1 32 -153.5993894981 -0.0000342180 0.0000435085 0.0000305176 2 33 -153.5993895029 -0.0000000048 0.0000506611 0.5000000000 0 34 -153.5993895056 -0.0000000027 0.0000267894 0.2500000000 1 35 -153.5993895072 -0.0000000016 0.0000193202 0.1250000000 0 36 -153.5993895082 -0.0000000010 0.0000129005 0.0625000000 1 37 -153.5993895089 -0.0000000007 0.0000117690 0.0312500000 0 38 -153.5993895095 -0.0000000006 0.0000107262 0.0156250000 1 39 -153.5993895100 -0.0000000005 0.0000098282 0.0078125000 0 40 -153.5993895104 -0.0000000004 0.0000090625 0.0039062500 1 41 -153.5993895108 -0.0000000004 0.0000083993 0.0019531250 0 42 -153.5993895111 -0.0000000003 0.0000078109 0.0009765625 1 43 -153.5993895114 -0.0000000003 0.0000072789 0.0004882812 0 44 -153.5993895117 -0.0000000003 0.0000067912 0.0002441406 1 45 -153.5993895119 -0.0000000002 0.0000063403 0.0001220703 0 46 -153.5993895121 -0.0000000002 0.0000059216 0.0000610352 1 47 -153.5993895123 -0.0000000002 0.0000055315 0.0000305176 0 48 -153.5993895124 -0.0000000002 0.0000051677 0.0000152588 1 49 -153.5993895126 -0.0000000001 0.0000048281 0.0000076294 0 50 -153.5993895127 -0.0000000001 0.0000045109 0.0000038147 1 51 -153.5993895128 -0.0000000001 0.0000042147 0.0000019073 0 52 -153.5993895129 -0.0000000001 0.0000039379 0.0000009537 1 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.108299 GB ] [ VIRT MEM : 5.382969 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.743455 s ] [ CPU TIME: 618.679709 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2582129810 2 -11.2574245639 3 -11.2571932160 4 -11.2564069033 5 -1.1810993645 6 -0.8822357910 7 -0.8765085874 8 -0.7110169946 9 -0.7097069757 10 -0.5532126790 11 -0.5256075273 12 -0.5186928092 13 -0.4774933842 14 -0.2324523135 15 0.0308223274 16 0.0808021384 17 0.0855869639 18 0.0859007796 19 0.1015334130 20 0.1321082632 21 0.1395712691 22 0.1621307535 23 0.1688031825 24 0.1697767927 25 0.1699055327 26 0.1750246992 27 0.1806473526 28 0.2192981037 29 0.2496253767 30 0.2519490136 31 0.2897502630 32 0.3032290963 33 0.3457430699 34 0.3823558673 35 0.3908671034 36 0.4019257753 37 0.4489032315 38 0.4577708514 39 0.5239539216 40 0.7807133618 41 0.8095481360 42 0.8798444012 43 0.9198551773 44 0.9369595126 45 0.9396366953 46 0.9506154713 47 0.9540462886 48 0.9938006760 49 1.0279730232 50 1.0860991246 51 1.1282350615 52 1.1331850626 53 1.1544277186 54 1.2354162383 55 1.2492301154 56 1.2615740014 57 1.4862947661 58 1.4884987882 59 1.4897282260 60 1.5624843882 61 1.5828334402 62 1.8064649239 63 1.8095000149 64 1.8900276395 65 1.9029418510 66 2.1567140501 67 2.2903174590 68 2.2934629434 69 2.2966236169 70 2.4888396373 71 2.4947238048 72 2.6322453612 73 2.7388078729 74 2.7476784242 75 2.7483539892 76 2.9866339096 77 2.9898933050 78 2.9938804772 79 3.2835795787 80 3.4109894432 ======== ================ .. >>>>> [ RES MEM : 0.108601 GB ] [ VIRT MEM : 5.557293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.747429 s ] [ CPU TIME: 618.944371 s ] <<<<< .. * SCF energy -153.5993895128697 .. >>>>> [ RES MEM : 0.108757 GB ] [ VIRT MEM : 5.557293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.866730 s ] [ CPU TIME: 626.873310 s ] <<<<< .. Wall time: 0:00:12