Date: 24/01/2021 07:15:08 =============== 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://172.28.1.58:41279 .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017372 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.033326 s ] [ CPU TIME: 0.029848 s ] <<<<< .. .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017586 GB ] [ VIRT MEM : 0.204376 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.037748 s ] [ CPU TIME: 0.030520 s ] <<<<< .. * mo_label Natural * Number of determinants 1 * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.020679 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.070200 s ] [ CPU TIME: 1.155828 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.020679 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.079441 s ] [ CPU TIME: 1.635571 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020679 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.080002 s ] [ CPU TIME: 1.665246 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020679 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.083201 s ] [ CPU TIME: 1.831920 s ] <<<<< .. * mo_num 128 Read mo_coef * N_int 2 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.021538 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.133831 s ] [ CPU TIME: 3.887067 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.021538 GB ] [ VIRT MEM : 4.929375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.134415 s ] [ CPU TIME: 3.923134 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.024754 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.161283 s ] [ CPU TIME: 5.521520 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024754 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.163172 s ] [ CPU TIME: 5.635080 s ] <<<<< .. MO map initialized: 34084896 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024979 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.191410 s ] [ CPU TIME: 7.325415 s ] <<<<< .. AO map initialized : 43398586 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.025448 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.205294 s ] [ CPU TIME: 8.123735 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.025490 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.222996 s ] [ CPU TIME: 9.217929 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.025497 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.227640 s ] [ CPU TIME: 9.465662 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.025551 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.232679 s ] [ CPU TIME: 9.739164 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.025745 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.240525 s ] [ CPU TIME: 10.227402 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.025745 GB ] [ VIRT MEM : 4.932362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.241218 s ] [ CPU TIME: 10.271681 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.027225 GB ] [ VIRT MEM : 5.085732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.402077 s ] [ CPU TIME: 19.296302 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.027386 GB ] [ VIRT MEM : 5.085732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.405120 s ] [ CPU TIME: 19.484354 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.027401 GB ] [ VIRT MEM : 5.085732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.407855 s ] [ CPU TIME: 19.653075 s ] <<<<< .. .. >>>>> [ RES MEM : 0.027405 GB ] [ VIRT MEM : 5.085732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.426983 s ] [ CPU TIME: 20.835704 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 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 254.538990020752 MB Number of AO integrals : 22021383 cpu time : 439.746281000000 s wall time : 7.54599499702454 s ( x 58.2754535582646 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.261967 GB ] [ VIRT MEM : 5.414101 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.789206 s ] [ CPU TIME: 450.089422 s ] <<<<< .. Buffers : 73.84235 MB / core 5.882353 % in 10.3433051109314 s 647.667400360107 MB 88.23529 % in 14.4810979366302 s 650.037281036377 MB Molecular integrals provided: Size of MO map 650.032970428467 MB Number of MO integrals: 34065171 cpu time : 968.487939000000 s wall time : 17.0453970432281 s ( x 56.8181507619832 ) .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 3.457886 GB ] [ VIRT MEM : 8.674095 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.194756 s ] [ CPU TIME: 1496.165421 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 3.457886 GB ] [ VIRT MEM : 8.674095 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.231926 s ] [ CPU TIME: 1496.328390 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.269472 s ] [ CPU TIME: 1498.702107 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.270432 s ] [ CPU TIME: 1498.766181 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.275341 s ] [ CPU TIME: 1499.093157 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.289980 s ] [ CPU TIME: 1500.057817 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.297683 s ] [ CPU TIME: 1500.572623 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 3.461067 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.298980 s ] [ CPU TIME: 1500.658719 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 3.461246 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.300152 s ] [ CPU TIME: 1500.732939 s ] <<<<< .. .. >>>>> [ RES MEM : 3.461246 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.300418 s ] [ CPU TIME: 1500.751591 s ] <<<<< .. * Nuclear repulsion energy 98.83857178004062 .. >>>>> [ RES MEM : 3.461246 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.300714 s ] [ CPU TIME: 1500.771687 s ] <<<<< .. * Energy of state 1 -153.6588543021094 * S^2 of state 1 0.000000000000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 3.461246 GB ] [ VIRT MEM : 8.740314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.301693 s ] [ CPU TIME: 1500.838366 s ] <<<<< .. * Number of virtual MOs 0 * Number of active MOs 124 Active MOs: 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 * Number of inactive MOs 0 .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 3.481613 GB ] [ VIRT MEM : 8.762402 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.340262 s ] [ CPU TIME: 1503.469688 s ] <<<<< .. .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 3.481857 GB ] [ VIRT MEM : 8.766888 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.341488 s ] [ CPU TIME: 1503.555284 s ] <<<<< .. * Number of occupation patterns 1141 .. >>>>> [ RES MEM : 3.488213 GB ] [ VIRT MEM : 8.775284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.355040 s ] [ CPU TIME: 1504.495716 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 3.488213 GB ] [ VIRT MEM : 8.775284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.356208 s ] [ CPU TIME: 1504.577268 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 3.488213 GB ] [ VIRT MEM : 8.775288 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.357038 s ] [ CPU TIME: 1504.633958 s ] <<<<< .. * Number of unique beta determinants 1141 .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 3.488640 GB ] [ VIRT MEM : 8.778286 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.363961 s ] [ CPU TIME: 1505.077428 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of unique alpha determinants 1141 .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 3.488873 GB ] [ VIRT MEM : 8.781284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.374065 s ] [ CPU TIME: 1505.782580 s ] <<<<< .. .. >>>>> [ RES MEM : 3.488873 GB ] [ VIRT MEM : 8.781284 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.374344 s ] [ CPU TIME: 1505.802587 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 2281 * Number of threads for diagonalization 72 * Memory(Gb) 0.6520338356494904E-02 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.6588549087 0.000000 0.226E-02 -153.5818039149 0.999958 0.147E+02 2 -153.6610905138 0.000000 0.150E-03 -153.5357142741 0.002034 0.266E+00 3 -153.6612624277 0.000000 0.282E-04 -153.5606446175 0.000090 0.845E-02 4 -153.6612973548 0.000000 0.645E-05 -153.5633022845 0.000014 0.554E-03 5 -153.6613056294 0.000000 0.170E-05 -153.5636953277 0.000006 0.179E-03 6 -153.6613078513 0.000000 0.499E-06 -153.5638290589 0.000004 0.125E-03 7 -153.6613084100 0.000000 0.909E-07 -153.5638676068 0.000001 0.556E-05 8 -153.6613085175 0.000000 0.128E-07 -153.5638754401 0.000001 0.293E-05 9 -153.6613085348 0.000000 0.274E-08 -153.5638782000 0.000000 0.121E-05 10 -153.6613085378 0.000000 0.627E-09 -153.5638793286 0.000000 0.627E-06 11 -153.6613085385 0.000000 0.165E-09 -153.5638796641 0.000000 0.138E-06 12 -153.6613085387 0.000000 0.461E-10 -153.5638797650 0.000000 0.281E-07 13 -153.6613085387 0.000000 0.119E-10 -153.5638797955 0.000000 0.823E-08 14 -153.6613085388 0.000000 0.325E-11 -153.5638798058 0.000000 0.349E-08 1 -153.6613085388 0.000000 0.325E-11 -153.5638798058 0.000000 0.349E-08 2 -153.6613085388 0.000000 0.133E-11 -153.5638798081 0.000000 0.111E-08 3 -153.6613085388 0.000000 0.975E-12 -153.5638798096 0.000000 0.562E-09 4 -153.6613085388 0.000000 0.343E-12 -153.5638798102 0.000000 0.744E-09 5 -153.6613085388 0.000000 0.118E-12 -153.5638798105 0.000000 0.158E-08 6 -153.6613085388 0.000000 0.422E-13 -153.5638798106 0.000000 0.204E-08 7 -153.6613085388 0.000000 0.114E-13 -153.5638798106 0.000000 0.312E-09 8 -153.6613085388 0.000000 0.326E-14 -153.5638798106 0.000000 0.293E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 3.498207 GB ] [ VIRT MEM : 9.095692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.340628 s ] [ CPU TIME: 1623.174005 s ] <<<<< .. .. >>>>> [ RES MEM : 3.498207 GB ] [ VIRT MEM : 9.095692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 28.341038 s ] [ CPU TIME: 1623.205498 s ] <<<<< .. * Energy of state 1 -153.6613085387648 * S^2 of state 1 0.6627389275328019E-14 * Energy of state 2 -153.5638798106323 * S^2 of state 2 0.1652106808908297E-09 N_det = 2281 ****************************** Energies of the states: 1 -153.661308538765 2 -153.563879810632 ****************************** Excitation energies 2 9.742872813257009E-002 * Saved determinants 2281 Wall time: 0:00:31