Date: 09/02/2024 09:20:23 =============== Quantum Package =============== Git Commit: Dev stable Git Date : Wed Nov 8 17:28:59 2023 +0100 Git SHA1 : 0f320db735bfdbdf9861c9cad9f3f64175cc8c3c EZFIO Dir : O2.ezfio Task server running : tcp://10.128.0.8:52579 * mo_label Canonical * Number of determinants 1 * mo_num 58 * N_int 1 Read mo_coef * Dimension of the psi arrays 1 MO map initialized: 1464616 .. >>>>> [ IO READ: mo_class ] <<<<< .. Reading the MO integrals MO integrals provided .. >>>>> [ RES MEM : 0.105 GB ] [ VIRT MEM : 9.034 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.21 s ] [ CPU TIME: 9.06 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ O 6.000000 0.000000 0.000000 0.000000 O 6.000000 0.000000 0.000000 1.207500 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.2075 Angstrom Providing the nuclear electron pseudo integrals (local) Providing the nuclear electron pseudo integrals (non-local) * Number of inactive MOs 0 Inactive MOs: * Number of unique beta determinants 1 * Number of unique alpha determinants 1 * Number of active MOs 58 Active MOs: 1 2 3 4 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 Wall time to provide state_av_act_2_rdm_ab_mo 3.897905349731445E-003 Wall time to provide state_av_act_2_rdm_aa_mo 5.829334259033203E-004 Wall time to provide state_av_act_2_rdm_bb_mo 4.999637603759766E-004 providing state_av_act_2_rdm_spin_trace_mo Time to provide state_av_act_2_rdm_spin_trace_mo 1.251888275146484E-002 * Number of core MOs 0 Core MOs: Core, Inactive and Active MOs: 1 2 3 4 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 Providing the one-electron integrals .. >>>>> [ RES MEM : 0.700 GB ] [ VIRT MEM : 9.793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.79 s ] [ CPU TIME: 54.55 s ] <<<<< .. * Nuclear repulsion energy 15.77671187094291 State average energy: -31.4171654073921 ====================== Cipsi step: 0 ====================== ********** cipsi step ********** Providing the H_matrix_all_dets ... H_matrix_all_dets done * Total available memory (GB) 1006 * Target maximum memory (GB) 1006 * Number of configurations 1 .. >>>>> [ RES MEM : 1.298 GB ] [ VIRT MEM : 20.496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.18 s ] [ CPU TIME: 94.63 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.298 GB ] [ VIRT MEM : 20.496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.22 s ] [ CPU TIME: 98.94 s ] <<<<< .. * Energy of state 1 -31.41716540739212 * S^2 of state 1 2.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.298 GB ] [ VIRT MEM : 20.496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.23 s ] [ CPU TIME: 100.07 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * Number of virtual MOs 0 * Number of deleted MOs 0 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.298 GB ] [ VIRT MEM : 20.496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.23 s ] [ CPU TIME: 100.26 s ] <<<<< .. * Number of selectors 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -31.41716540739212 * Estimated memory/thread (Gb) 0.1043081283569336E-06 Overlap of perturbed states: 0.283046569564067 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio -0.1625533874309388E-07 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -31.41716541 # PT2 -0.62293560 0.00000000 # rPT2 -0.48551286 0.00000000 # # E+PT2 -32.04010101 0.00000000 # E+rPT2 -31.90267826 0.00000000 # ============ ============================= N_det = 1 N_states = 1 N_cfg = 1 N_csf = 3 * State 1 < S^2 > = 2.00000000000000 E = -31.4171654073921 Variance = 2.61699765275839 +/- 0.000000000000000E+000 PT norm = 0.532021211573437 +/- 0.000000000000000E+000 PT2 = -0.622935603711327 +/- 0.000000000000000E+000 rPT2 = -0.485512855486592 +/- 0.000000000000000E+000 E+PT2 = -32.0401010111035 +/- 0.000000000000000E+000 E+rPT2 = -31.9026782628787 +/- 0.000000000000000E+000 ----- Providing the H_matrix_all_dets ... H_matrix_all_dets done Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.305 GB ] [ VIRT MEM : 20.692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.61 s ] [ CPU TIME: 144.53 s ] <<<<< .. * Energy of state 1 -31.46705552042915 * S^2 of state 1 2.000000000000000 * Saved determinants 6 .. >>>>> [ RES MEM : 1.305 GB ] [ VIRT MEM : 20.692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.62 s ] [ CPU TIME: 145.70 s ] <<<<< .. * Number of generators 6 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 6 * Number of unique alpha determinants 4 .. >>>>> [ RES MEM : 1.305 GB ] [ VIRT MEM : 20.692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.62 s ] [ CPU TIME: 145.80 s ] <<<<< .. * Number of selectors 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -31.46705552042915 * Estimated memory/thread (Gb) 0.6258487701416016E-06 Overlap of perturbed states: 0.153297196164626 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 Summary at N_det = 6 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -31.46705552 # PT2 -0.48378421 0.00000000 # rPT2 -0.41947922 0.00000000 # # E+PT2 -31.95083973 0.00000000 # E+rPT2 -31.88653474 0.00000000 # ============ ============================= N_det = 6 N_states = 1 N_cfg = 3 N_csf = 6 * State 1 < S^2 > = 2.00000000000000 E = -31.4670555204292 Variance = 2.44279704256496 +/- 0.000000000000000E+000 PT norm = 0.391531858428693 +/- 0.000000000000000E+000 PT2 = -0.483784205895301 +/- 0.000000000000000E+000 rPT2 = -0.419479217936331 +/- 0.000000000000000E+000 E+PT2 = -31.9508397263245 +/- 0.000000000000000E+000 E+rPT2 = -31.8865347383655 +/- 0.000000000000000E+000 ----- Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4855 -31.78398287 =========== =================== Wall time to provide state_av_act_2_rdm_ab_mo 7.488012313842773E-003 Wall time to provide state_av_act_2_rdm_aa_mo 6.644964218139648E-003 Wall time to provide state_av_act_2_rdm_bb_mo 6.865024566650391E-003 providing state_av_act_2_rdm_spin_trace_mo Time to provide state_av_act_2_rdm_spin_trace_mo 3.654694557189941E-002 State average energy: -31.4670555204292 ********** optimization step ********** Method :diag Diagonal hessian Absolute value of the hessian: F Number of states: 1 State average weights: 1.00000000000000 Wall time to provide state_av_act_2_rdm_ab_mo 2.200603485107422E-004 Wall time to provide state_av_act_2_rdm_aa_mo 1.900196075439453E-004 Wall time to provide state_av_act_2_rdm_bb_mo 1.440048217773438E-004 providing state_av_act_2_rdm_spin_trace_mo Time to provide state_av_act_2_rdm_spin_trace_mo 1.308798789978027E-002 State average energy: -31.4670555204292 ****************** Iteration 0 ****************** ---gradient--- Gradient, first term (s) : 0.000000000000000E+000 Gradient second term (s) : 2.539300918579102E-002 Gradient norm : 9.471742677323840E-002 Max element in the gradient : 4.251353474358419E-002 ---End gradient--- --- Diagonal_hessian_list_opt--- l1 1 7.109642028808594E-004 l1 2 2.720355987548828E-004 l1 3 6.198883056640625E-005 l2 1 2.004504203796387E-002 l2 2 1.713705062866211E-002 l3 1 1.324987411499023E-002 l3 2 4.076695442199707E-002 Time to compute the hessian : 9.984493255615234E-002 ---End diagonal_hessian_list_opt--- ----------------------------- Iteration: 0 Sub iteration: 0 Max elem grad: 4.251353474358419E-002 ----------------------------- ================== ---Trust_region--- ================== Summary after the trust region: lambda: 0.000000000000000E+000 ||x||: 0.858035821699862 delta: 0.858035821699862 Time in trust_region: 2.729892730712891E-004 ====================== ---End trust_region--- ====================== ---Trust_e_model--- prev_energy: -31.4670555204292 Predicted energy after the rotation: -31.4770650816359 Previous energy - predicted energy: 1.000956120673990E-002 Time in trust e model: 1.692771911621094E-005 ---End trust_e_model--- ---rotation_matrix--- Max error in R.R^T: 1.265719728223531E-012 WARNING: max error in R.R^T > 1d-12 Enforce the step cancellation Time in rotation matrix: 1.405000686645508E-003 ---End rotation_matrix--- Step cancellation, too large error in the rotation matrix ----------------------------- Iteration: 1 Sub iteration: 0 Max elem grad: 4.251353474358419E-002 ----------------------------- ================== ---Trust_region--- ================== ---Trust_newton--- Number of iterations: 5 Value of lambda: 7.680786521578449E-002 Convergence criterion: 9.768449382718813E-010 Time in trust_newton: 2.700090408325195E-003 ---End trust_newton--- Summary after the trust region: lambda: 7.680786521578449E-002 ||x||: 0.214508955320195 delta: 0.214508955424966 Time in trust_region: 3.273963928222656E-003 ====================== ---End trust_region--- ====================== ---Trust_e_model--- prev_energy: -31.4670555204292 Predicted energy after the rotation: -31.4719236663857 Previous energy - predicted energy: 4.868145956521630E-003 Time in trust e model: 1.287460327148438E-005 ---End trust_e_model--- ---rotation_matrix--- Max error in R.R^T: 1.112980249084082E-014 Time in rotation matrix: 7.240772247314453E-004 ---End rotation_matrix--- ---apply_mo_rotation--- Time in apply mo rotation: 7.081031799316406E-004 ---End apply_mo_rotation--- Unable to deallocate map Program exited with code 2. Wall time: 0:00:05