Date: 22/01/2021 09:07:08 =============== 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://172.28.1.91:41279 [0] MPI startup(): I_MPI_DAPL_TRANSLATION_CACHE variable has been removed from the product, its value is ignored [0] MPI startup(): I_MPI_EXTRA_FILESYSTEM_LIST environment variable is not supported. [0] MPI startup(): Similar variables: I_MPI_EXTRA_FILESYSTEM I_MPI_EXTRA_FILESYSTEM_FORCE [0] MPI startup(): To check the list of supported variables, use the impi_info utility or refer to https://software.intel.com/en-us/mpi-library/documentation/get-started. .. >>>>> [ IO READ: mo_guess_type ] <<<<< .. .. >>>>> [ RES MEM : 0.032547 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001126 s ] [ CPU TIME: 0.117773 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.032547 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.020788 s ] [ CPU TIME: 0.118602 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.032547 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.031496 s ] [ CPU TIME: 0.119270 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 0.032738 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.037477 s ] [ CPU TIME: 0.120134 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 0.032738 GB ] [ VIRT MEM : 1.942284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.037940 s ] [ CPU TIME: 0.120471 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.034622 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.056160 s ] [ CPU TIME: 0.182381 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.034718 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.063637 s ] [ CPU TIME: 0.590425 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.034740 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.071791 s ] [ CPU TIME: 1.105958 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.034740 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.074444 s ] [ CPU TIME: 1.272625 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.034885 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.078130 s ] [ CPU TIME: 1.511903 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.034885 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.088078 s ] [ CPU TIME: 2.173696 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.034916 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.090674 s ] [ CPU TIME: 2.346740 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.034920 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.093412 s ] [ CPU TIME: 2.529171 s ] <<<<< .. .. >>>>> [ RES MEM : 0.034920 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.095777 s ] [ CPU TIME: 2.686320 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 : 0.034920 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.098485 s ] [ CPU TIME: 2.869803 s ] <<<<< .. .. >>>>> [ IO READ: ao_cartesian ] <<<<< .. .. >>>>> [ RES MEM : 0.034920 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.103128 s ] [ CPU TIME: 3.175822 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.035145 GB ] [ VIRT MEM : 6.661751 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.104376 s ] [ CPU TIME: 3.259814 s ] <<<<< .. * mo_num 80 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.038265 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.205428 s ] [ CPU TIME: 10.079351 s ] <<<<< .. .. >>>>> [ IO READ: level_shift ] <<<<< .. .. >>>>> [ RES MEM : 0.038265 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.206047 s ] [ CPU TIME: 10.122190 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.038265 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.206621 s ] [ CPU TIME: 10.162920 s ] <<<<< .. .. >>>>> [ IO READ: do_direct_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.038265 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.237025 s ] [ CPU TIME: 12.255116 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.038486 GB ] [ VIRT MEM : 6.751839 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.238207 s ] [ CPU TIME: 12.338028 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.038486 GB ] [ VIRT MEM : 6.751877 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.238906 s ] [ CPU TIME: 12.387105 s ] <<<<< .. Providing the AO integrals Sorting the map AO integrals provided: Size of AO map : 36.0937938690186 MB Number of AO integrals : 3172943 cpu time : 100.159715000000 s wall time : 1.71869206428528 s ( x 58.2767076670315 ) .. >>>>> [ IO READ: frozen_orb_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.107960 GB ] [ VIRT MEM : 7.016972 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.983335 s ] [ CPU TIME: 114.337691 s ] <<<<< .. Read mo_occ .. >>>>> [ IO READ: ao_md5 ] <<<<< .. .. >>>>> [ RES MEM : 0.112827 GB ] [ VIRT MEM : 7.119823 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.987980 s ] [ CPU TIME: 114.654167 s ] <<<<< .. .. >>>>> [ RES MEM : 0.112827 GB ] [ VIRT MEM : 7.119823 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.988367 s ] [ CPU TIME: 114.682304 s ] <<<<< .. * mo_label no_label .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 0.115204 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.080839 s ] [ CPU TIME: 120.751556 s ] <<<<< .. .. >>>>> [ RES MEM : 0.115204 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.081135 s ] [ CPU TIME: 120.772889 s ] <<<<< .. * Nuclear repulsion energy 98.83857178004062 .. >>>>> [ IO READ: max_dim_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.121948 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.101516 s ] [ CPU TIME: 122.215938 s ] <<<<< .. .. >>>>> [ IO READ: scf_algorithm ] <<<<< .. .. >>>>> [ RES MEM : 0.121960 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.103386 s ] [ CPU TIME: 122.347306 s ] <<<<< .. .. >>>>> [ IO READ: n_it_scf_max ] <<<<< .. .. >>>>> [ RES MEM : 0.121964 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.104463 s ] [ CPU TIME: 122.424113 s ] <<<<< .. .. >>>>> [ IO READ: thresh_scf ] <<<<< .. .. >>>>> [ RES MEM : 0.121964 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.105059 s ] [ CPU TIME: 122.466257 s ] <<<<< .. .. >>>>> [ IO READ: threshold_diis ] <<<<< .. .. >>>>> [ RES MEM : 0.121964 GB ] [ VIRT MEM : 7.119987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.105637 s ] [ CPU TIME: 122.507567 s ] <<<<< .. .. >>>>> [ RES MEM : 0.121964 GB ] [ VIRT MEM : 7.123898 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.105995 s ] [ CPU TIME: 122.531887 s ] <<<<< .. Energy of the guess = -150.055869054000 ==== ================ ================ ================ ================ N Energy Energy diff DIIS error Level shift ==== ================ ================ ================ ================ 1 -153.5295353160 -3.4736662620 0.2299224758 0.0000000000 1 2 -153.6252496941 -0.0957143781 0.0840535079 0.0000000000 2 3 -153.6457179950 -0.0204683009 0.0091378235 0.0000000000 3 4 -153.6462156374 -0.0004976424 0.0013501963 0.0000000000 4 5 -153.6462239582 -0.0000083208 0.0008792496 0.0000000000 5 6 -153.6462252088 -0.0000012507 0.0010006632 0.5000000000 0 7 -153.6462255188 -0.0000003100 0.0002568415 0.2500000000 1 8 -153.6462256834 -0.0000001646 0.0001748004 0.1250000000 0 9 -153.6462257537 -0.0000000703 0.0001038577 0.0625000000 1 10 -153.6462257766 -0.0000000229 0.0000528018 0.0312500000 0 11 -153.6462257825 -0.0000000058 0.0000239547 0.0156250000 1 12 -153.6462257837 -0.0000000012 0.0000101623 0.0078125000 0 13 -153.6462257839 -0.0000000002 0.0000041895 0.0039062500 1 14 -153.6462257840 -0.0000000000 0.0000017120 0.0019531250 0 ==== ================ ================ ================ ================ .. >>>>> [ RES MEM : 0.123539 GB ] [ VIRT MEM : 7.123898 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.166191 s ] [ CPU TIME: 245.125457 s ] <<<<< .. MOs are now **Canonical** Eigenvalues ----------- ======== ================ 1 -11.2483677165 2 -11.2479170793 3 -11.2468017661 4 -11.2463486262 5 -1.1627511292 6 -0.9152664843 7 -0.8306437457 8 -0.7059744415 9 -0.7000124505 10 -0.5576512415 11 -0.5400608375 12 -0.4740103539 13 -0.4624020459 14 -0.2749995460 15 0.0643821995 16 0.0827756791 17 0.0850529145 18 0.0874757801 19 0.1019597655 20 0.1331429877 21 0.1402249997 22 0.1638476149 23 0.1644249616 24 0.1666738166 25 0.1720304901 26 0.1775587190 27 0.1977898143 28 0.2192150864 29 0.2517733191 30 0.2525201305 31 0.2904586098 32 0.3093548128 33 0.3307263801 34 0.3494967352 35 0.3931865099 36 0.4198062719 37 0.4296464579 38 0.4965783748 39 0.5231077287 40 0.7714473636 41 0.8017429743 42 0.8963371916 43 0.9043140893 44 0.9164275830 45 0.9236941198 46 0.9629728021 47 1.0009063971 48 1.0200746714 49 1.0568519995 50 1.0972768433 51 1.1040512351 52 1.1647064948 53 1.1848213654 54 1.2260152390 55 1.2510067006 56 1.3017527841 57 1.4389855177 58 1.4996078943 59 1.5393847237 60 1.5540236587 61 1.6452620131 62 1.7984020391 63 1.8636766486 64 1.8869755146 65 1.9087871138 66 2.0448568801 67 2.2135746769 68 2.3371046495 69 2.3380746979 70 2.4020198105 71 2.5864681995 72 2.6393666640 73 2.7240007371 74 2.7786932038 75 2.8228288406 76 2.9004741015 77 2.9861870498 78 3.0900971850 79 3.3073572670 80 3.4000349414 ======== ================ .. >>>>> [ RES MEM : 0.123871 GB ] [ VIRT MEM : 7.298222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.169585 s ] [ CPU TIME: 245.357249 s ] <<<<< .. * SCF energy -153.6462257839661 .. >>>>> [ RES MEM : 0.123962 GB ] [ VIRT MEM : 7.298222 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.254560 s ] [ CPU TIME: 250.898837 s ] <<<<< .. Wall time: 0:00:09