Date: 11/05/2021 17:27:37 =============== Quantum Package =============== Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2 Git Date : Fri Apr 23 23:57:13 2021 +0200 Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e EZFIO Dir : cyclopentadiene Task server running : tcp://10.131.5.1:41279 .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.012634 GB ] [ VIRT MEM : 0.156734 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000991 s ] [ CPU TIME: 0.032632 s ] <<<<< .. * mo_num 100 Read mo_coef .. >>>>> [ IO READ: lin_dep_cutoff ] <<<<< .. .. >>>>> [ RES MEM : 0.016468 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.098479 s ] [ CPU TIME: 6.541981 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.016708 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.099194 s ] [ CPU TIME: 6.635401 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.180220 s ] [ CPU TIME: 16.919326 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.183845 s ] [ CPU TIME: 17.379942 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.017117 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.184540 s ] [ CPU TIME: 17.468989 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.017174 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.201224 s ] [ CPU TIME: 19.519584 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.017212 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.223124 s ] [ CPU TIME: 22.270035 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.017239 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.245707 s ] [ CPU TIME: 25.082967 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.264037 s ] [ CPU TIME: 27.403553 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.017391 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.313779 s ] [ CPU TIME: 33.721765 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.017410 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.326884 s ] [ CPU TIME: 35.386791 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.017422 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.359015 s ] [ CPU TIME: 39.468035 s ] <<<<< .. .. >>>>> [ RES MEM : 0.017429 GB ] [ VIRT MEM : 8.599960 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.391971 s ] [ CPU TIME: 43.652895 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 -1.233581 C 6.000000 0.000000 1.175880 -0.300949 C 6.000000 0.000000 -1.175880 -0.300949 C 6.000000 0.000000 0.732987 0.972484 C 6.000000 0.000000 -0.732987 0.972484 H 1.000000 0.879125 0.000000 -1.886063 H 1.000000 -0.879125 0.000000 -1.886063 H 1.000000 0.000000 2.204290 -0.625046 H 1.000000 0.000000 -2.204290 -0.625046 H 1.000000 0.000000 1.346833 1.859276 H 1.000000 0.000000 -1.346833 1.859276 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0783 Angstrom .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019970 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.494467 s ] [ CPU TIME: 56.629082 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.019970 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.543489 s ] [ CPU TIME: 62.857604 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.575428 s ] [ CPU TIME: 66.916462 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.577436 s ] [ CPU TIME: 67.172126 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.594263 s ] [ CPU TIME: 69.312789 s ] <<<<< .. .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020187 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.603391 s ] [ CPU TIME: 70.472668 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020432 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.604194 s ] [ CPU TIME: 70.575006 s ] <<<<< .. AO map initialized : 15487395 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020626 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.605467 s ] [ CPU TIME: 70.737710 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.020866 GB ] [ VIRT MEM : 8.873444 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.606330 s ] [ CPU TIME: 70.847543 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.024155 GB ] [ VIRT MEM : 9.045559 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.703644 s ] [ CPU TIME: 78.815714 s ] <<<<< .. Sorting the map AO integrals provided: Size of AO map : 126.203941345215 MB Number of AO integrals : 10511221 cpu time : 267.420128000000 s wall time : 2.95528292655945 s ( x 90.4888413886421 ) .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.587825 s ] [ CPU TIME: 341.523070 s ] <<<<< .. .. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.588114 s ] [ CPU TIME: 341.563866 s ] <<<<< .. * Nuclear repulsion energy 156.8900159770432 * mo_label Canonical .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.607860 s ] [ CPU TIME: 344.071348 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.645193 s ] [ CPU TIME: 348.813170 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.233807 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.657398 s ] [ CPU TIME: 350.363677 s ] <<<<< .. .. >>>>> [ IO READ: restore_symm ] <<<<< .. .. >>>>> [ RES MEM : 0.234638 GB ] [ VIRT MEM : 9.305813 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.726078 s ] [ CPU TIME: 359.086951 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.239025 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.781579 s ] [ CPU TIME: 366.169547 s ] <<<<< .. .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.240780 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.922384 s ] [ CPU TIME: 384.158654 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.240780 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.923248 s ] [ CPU TIME: 384.268975 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.240780 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.923989 s ] [ CPU TIME: 384.363233 s ] <<<<< .. .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.240780 GB ] [ VIRT MEM : 9.317181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.924895 s ] [ CPU TIME: 384.477358 s ] <<<<< .. Read mo_occ .. >>>>> [ RES MEM : 0.243313 GB ] [ VIRT MEM : 9.319660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.945861 s ] [ CPU TIME: 387.135274 s ] <<<<< .. Energy of the guess = -192.808319785266 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -192.8083197853 -0.0000000001 0.0000008032 0.0000000000 1 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.244831 GB ] [ VIRT MEM : 9.319660 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.251216 s ] [ CPU TIME: 426.204378 s ] <<<<< .. ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.248207 GB ] [ VIRT MEM : 9.319786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.771043 s ] [ CPU TIME: 482.158525 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2325456710 2 -11.2294885412 3 -11.2288542141 4 -11.2270786827 5 -11.2269980737 6 -1.1491306624 7 -0.9618213916 8 -0.9540190415 9 -0.7528411712 10 -0.7250929713 11 -0.6927076518 12 -0.5911347562 13 -0.5570314463 14 -0.5234015513 15 -0.5047580554 16 -0.4994297275 17 -0.4103094607 18 -0.3041762413 19 0.1306136430 20 0.1947989136 21 0.2282793822 22 0.2335225421 23 0.2472701411 24 0.2528025796 25 0.2559141136 26 0.2621336829 27 0.3683314950 28 0.3815398967 29 0.4564403031 30 0.4658343893 31 0.5928607067 32 0.6155457001 33 0.6591521883 34 0.6922037656 35 0.7068481970 36 0.7322741582 37 0.7475816918 38 0.7479206900 39 0.7598636538 40 0.7902017711 41 0.8203917728 42 0.8377323228 43 0.8514091214 44 0.8802243083 45 0.8920082394 46 0.9150852501 47 0.9404582452 48 0.9645807320 49 0.9887585520 50 1.0250777225 51 1.0750113973 52 1.1358176607 53 1.1732244615 54 1.1751129692 55 1.2383333479 56 1.2478017909 57 1.2811480483 58 1.3139567280 59 1.3376862587 60 1.4598751315 61 1.5063058886 62 1.5271618341 63 1.6192428930 64 1.6212159945 65 1.7511336477 66 1.7516654246 67 1.8008646757 68 1.8105119312 69 1.8509004873 70 1.8807220629 71 1.9240187961 72 1.9473586851 73 1.9591771584 74 2.0011152296 75 2.0286145587 76 2.0352982949 77 2.0470948560 78 2.0500440944 79 2.0986194836 80 2.0999426705 81 2.1318940502 82 2.1831911998 83 2.1984759833 84 2.3022656688 85 2.3025237272 86 2.3763980996 87 2.4245160880 88 2.4667579121 89 2.5043855026 90 2.5554271632 91 2.6132073592 92 2.7612328617 93 2.7727720681 94 2.8034966718 95 2.8901269163 96 2.9133731726 97 2.9412279940 98 2.9751120913 99 3.3061902437 100 3.6234275438 ======== ================ .. >>>>> [ RES MEM : 0.251957 GB ] [ VIRT MEM : 9.319786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.781068 s ] [ CPU TIME: 483.440753 s ] <<<<< .. * SCF energy -192.8083197853362 .. >>>>> [ RES MEM : 0.256336 GB ] [ VIRT MEM : 9.319786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.509595 s ] [ CPU TIME: 539.342146 s ] <<<<< .. Wall time: 0:00:11