Date: 25/01/2021 21:06:41 =============== 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://172.28.0.98:41279 .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.033408 s ] [ CPU TIME: 0.030623 s ] <<<<< .. .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.017418 GB ] [ VIRT MEM : 0.202297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.037736 s ] [ CPU TIME: 0.031344 s ] <<<<< .. * mo_label Natural * Number of determinants 1 * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.059545 s ] [ CPU TIME: 0.629900 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.062302 s ] [ CPU TIME: 0.773380 s ] <<<<< .. .. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.062841 s ] [ CPU TIME: 0.801999 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020744 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.066509 s ] [ CPU TIME: 0.992996 s ] <<<<< .. * mo_num 80 Read mo_coef * N_int 2 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.021332 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.091912 s ] [ CPU TIME: 2.062894 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.021332 GB ] [ VIRT MEM : 4.927296 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.092557 s ] [ CPU TIME: 2.104514 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.024391 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.108993 s ] [ CPU TIME: 3.120854 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024391 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.110803 s ] [ CPU TIME: 3.237307 s ] <<<<< .. MO map initialized: 5250420 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024391 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.136107 s ] [ CPU TIME: 4.853639 s ] <<<<< .. AO map initialized : 6374235 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.024597 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.148676 s ] [ CPU TIME: 5.597921 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024639 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.167576 s ] [ CPU TIME: 6.801759 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.024651 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.171258 s ] [ CPU TIME: 7.022754 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.024677 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.175120 s ] [ CPU TIME: 7.250828 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.024815 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.183873 s ] [ CPU TIME: 7.805939 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.024815 GB ] [ VIRT MEM : 4.930283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.185407 s ] [ CPU TIME: 7.905517 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.026291 GB ] [ VIRT MEM : 5.074837 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.348808 s ] [ CPU TIME: 17.119007 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.026421 GB ] [ VIRT MEM : 5.074837 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.351937 s ] [ CPU TIME: 17.327315 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.026440 GB ] [ VIRT MEM : 5.074837 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.355133 s ] [ CPU TIME: 17.540081 s ] <<<<< .. .. >>>>> [ RES MEM : 0.026443 GB ] [ VIRT MEM : 5.074837 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.357654 s ] [ CPU TIME: 17.707528 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 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 36.3832054138184 MB Number of AO integrals : 3212443 cpu time : 107.804962000000 s wall time : 1.85117506980896 s ( x 58.2359625289927 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.075893 GB ] [ VIRT MEM : 5.169720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.038270 s ] [ CPU TIME: 115.783935 s ] <<<<< .. Buffers : 17.57608 MB / core 1.190476 % in 3.72312593460083 s 99.3975372314453 MB Molecular integrals provided: Size of MO map 99.3803520202637 MB Number of MO integrals: 5209099 cpu time : 297.772666000000 s wall time : 4.54079294204712 s ( x 65.5772394382193 ) .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.097939 GB ] [ VIRT MEM : 7.758480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.872687 s ] [ CPU TIME: 434.618434 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.097939 GB ] [ VIRT MEM : 7.758480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.891575 s ] [ CPU TIME: 435.320491 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.099934 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.913986 s ] [ CPU TIME: 436.742827 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.099934 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.915039 s ] [ CPU TIME: 436.814729 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.099934 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.918638 s ] [ CPU TIME: 437.065482 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.099934 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.927557 s ] [ CPU TIME: 437.679654 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 1.100090 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.930518 s ] [ CPU TIME: 437.886181 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.100090 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.931879 s ] [ CPU TIME: 437.980558 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.100315 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.932798 s ] [ CPU TIME: 438.044619 s ] <<<<< .. .. >>>>> [ RES MEM : 1.100315 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.933088 s ] [ CPU TIME: 438.065213 s ] <<<<< .. * Nuclear repulsion energy 99.44981960704467 .. >>>>> [ RES MEM : 1.100315 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.933377 s ] [ CPU TIME: 438.085903 s ] <<<<< .. * Energy of state 1 -153.5938768068324 * S^2 of state 1 0.000000000000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.100315 GB ] [ VIRT MEM : 7.824699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.934278 s ] [ CPU TIME: 438.148765 s ] <<<<< .. * Number of virtual MOs 0 * Number of active MOs 76 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 * Number of inactive MOs 0 .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.136375 GB ] [ VIRT MEM : 7.868755 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.995821 s ] [ CPU TIME: 442.448037 s ] <<<<< .. .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.136623 GB ] [ VIRT MEM : 7.871742 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.996789 s ] [ CPU TIME: 442.517444 s ] <<<<< .. * Number of occupation patterns 661 .. >>>>> [ RES MEM : 1.143707 GB ] [ VIRT MEM : 7.877716 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.009491 s ] [ CPU TIME: 443.417829 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.143707 GB ] [ VIRT MEM : 7.877716 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.010338 s ] [ CPU TIME: 443.478556 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.144642 GB ] [ VIRT MEM : 7.877720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.011247 s ] [ CPU TIME: 443.535770 s ] <<<<< .. * Number of unique beta determinants 661 .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.145500 GB ] [ VIRT MEM : 7.880718 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.018577 s ] [ CPU TIME: 444.020438 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of unique alpha determinants 661 .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.145500 GB ] [ VIRT MEM : 7.883717 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.028481 s ] [ CPU TIME: 444.721725 s ] <<<<< .. .. >>>>> [ RES MEM : 1.145500 GB ] [ VIRT MEM : 7.883717 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.028766 s ] [ CPU TIME: 444.742540 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 2 * Number of states in diagonalization 4 * Number of determinants 1321 * Number of threads for diagonalization 72 * Memory(Gb) 0.3829188644886017E-02 ===== ================ =========== =========== ================ =========== =========== Iter Energy S^2 Residual Energy S^2 Residual ===== ================ =========== =========== ================ =========== =========== 1 -153.5782996016 0.012791 0.354E+01 -153.6277200222 1.486329 0.190E+01 2 -153.5963769585 0.001333 0.843E-01 -153.5399976671 0.013314 0.277E+01 3 -153.5997198251 0.000024 0.862E-03 -153.5789070098 0.000415 0.201E-02 4 -153.6001029028 0.000002 0.458E-04 -153.5806599138 0.000050 0.159E-03 5 -153.6001784791 0.000001 0.138E-04 -153.5809210336 0.000017 0.421E-04 6 -153.6001967629 0.000000 0.263E-05 -153.5809736225 0.000005 0.648E-05 7 -153.6001998689 0.000000 0.386E-06 -153.5809822471 0.000001 0.259E-05 8 -153.6002004312 0.000000 0.630E-07 -153.5809850822 0.000000 0.592E-06 9 -153.6002005018 0.000000 0.109E-07 -153.5809855802 0.000000 0.729E-07 10 -153.6002005165 0.000000 0.228E-08 -153.5809856650 0.000000 0.120E-07 11 -153.6002005195 0.000000 0.531E-09 -153.5809856820 0.000000 0.268E-08 12 -153.6002005201 0.000000 0.123E-09 -153.5809856856 0.000000 0.765E-09 13 -153.6002005203 0.000000 0.385E-10 -153.5809856866 0.000000 0.307E-09 14 -153.6002005203 0.000000 0.192E-10 -153.5809856869 0.000000 0.118E-09 1 -153.6002005203 0.000000 0.192E-10 -153.5809856869 0.000000 0.118E-09 2 -153.6002005203 0.000000 0.146E-10 -153.5809856870 0.000000 0.786E-09 3 -153.6002005203 0.000000 0.106E-10 -153.5809856871 0.000000 0.666E-09 4 -153.6002005203 0.000000 0.465E-11 -153.5809856871 0.000000 0.933E-10 ====== ================ =========== =========== ================ =========== =========== .. >>>>> [ RES MEM : 1.152367 GB ] [ VIRT MEM : 7.896095 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.534949 s ] [ CPU TIME: 480.916784 s ] <<<<< .. .. >>>>> [ RES MEM : 1.152367 GB ] [ VIRT MEM : 7.896095 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.535255 s ] [ CPU TIME: 480.938861 s ] <<<<< .. * Energy of state 1 -153.6002005203304 * S^2 of state 1 0.8516320816109917E-11 * Energy of state 2 -153.5809856871306 * S^2 of state 2 0.3222658974402862E-10 N_det = 1321 ****************************** Energies of the states: 1 -153.600200520330 2 -153.580985687131 ****************************** Excitation energies 2 1.921483319981121E-002 * Saved determinants 1321 Wall time: 0:00:09