MPQC: Massively Parallel Quantum Chemistry Version 4.0.0-beta.1 Revision 4d9dbd6775bc171b9f4671c5a3c1f24736f93b7a Machine: Linux-5.14.21-150500.55.65_13.0.73-cray_shasta_c-x86_64 User: bimalg@nid004179 Start Time: Tue 15 Apr 2025 12:46:41 PM GMT GMT Default World: 8 MPI processes ThreadPool: 29 worker threads + 1 main thread + 1 communication thread [type = PaRSEC] Input KeyVal (format=JSON): { "units": "2010CODATA", "molecule": { "type": "Molecule", "file_name": "he16.xyz", "charge": "0" }, "obs": { "type": "Basis", "name": "cc-pVTZ", "molecule": "$:molecule" }, "dfbs": { "type": "Basis", "name": "cc-pVTZ-RI", "molecule": "$:molecule" }, "wfn_world": { "molecule": "$:molecule", "basis": "$:obs", "df_basis": "$:dfbs" }, "localizer": { "type": "FBLocalizer", "max_iter": "1000", "convergence": "1e-5", "wfn_world": "$:wfn_world" }, "scf": { "type": "DirectDF-RHF", "wfn_world": "$:wfn_world", "localizer": "$:localizer" }, "pno": { "type": "PaoPnoRMP2", "atoms": "$:atoms", "wfn_world": "$:wfn_world", "ref": "$:scf", "unit_csv_tile_size": "true", "use osvs": "true", "tpno": "1e-7", "tosv": "1e-9", "tC": "1e-4", "ldf integrals": "true", "Fast E": "false", "Fast Zir": "false", "Fast Zia": "false", "tSpao": "1e-8", "tIA": "7e-4", "tIX": "1e-4", "tIJ": "1e-6", "tRS": "1e-9", "tFIJ": "1e-4" }, "wfn": { "type": "CCk", "_csv": { "provider": "$:pno", "tIJ": "3e-5" }, "method": "df", "wfn_world": "$:wfn_world", "molecule": "$:molecule", "ref": "$:scf", "localizer": "$:localizer", "occ_tile_size": "4", "uocc_tile_size": "50", "tile_size": "200", "export_orbitals": "false", "max_iter": "50", "seq_opt": "true", "cache_imeds": "true", "k": "2", "sequant": { "trace": { "eval": "true" } } }, "property": { "type": "Energy", "precision": "1e-7", "wfn": "$:wfn" } } Using fundamental constants system 2010CODATA DEPRECATED INPUT: MPQC input as an unnamed top-level object is deprecated, place all input as a top-level "mpqc" object Constructing Gaussian Basis Registry: OBS Basis = cc-pVTZ ( tiles = [ 0, 16 ), elements = [ 0, 224 ) ) {min,max,mean} tile size = {14,14,14} tile hashmarks: [0, 14, 28, 42, 56, 70, 84, 98, 112, 126, 140, 154, 168, 182, 196, 210, 224] DF Basis = cc-pVTZ-RI ( tiles = [ 0, 16 ), elements = [ 0, 432 ) ) {min,max,mean} tile size = {27,27,27} tile hashmarks: [0, 27, 54, 81, 108, 135, 162, 189, 216, 243, 270, 297, 324, 351, 378, 405, 432] Minimum Basis = ( tiles = [ 0, 16 ), elements = [ 0, 16 ) ) {min,max,mean} tile size = {1,1,1} tile hashmarks: [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16] Constructing gaussian::AOFactory: Screen = dist ScreenThreshold = 2.2204460492503131e-16 Engine precision = 2.2204460492503131e-16 Orthogonalizer target condition number = 100,000,000 Inverse square root method = cholesky_then_canonical Constructing LCAOFactory: Keep partial transform = true Accurate time = false Verbose = false frontier orbital energies (eV): -24.827 -24.819 -24.814 | 14.968 15.073 15.248 Non-pivoted Jacobi solver for Foster-Boys localized MOs converged in 8 rotations [P=10,927.469772893877] Starting SCF: Convergence target: 1.0000000000000001e-09 Maximum number of iterations: 30 nuclear repulsion energy = 26.876320609990355 frontier orbital energies (eV): -24.851 -24.842 -24.836 | 14.917 15.022 15.196 Non-pivoted Jacobi solver for Foster-Boys localized MOs converged in 8 rotations [P=10,927.455620094319] iteration: 0 Energy: -45.778244437196832 abs(Energy Change): 0.019145770368311332 (Gradient Norm)/n^2: 3.9704954759758388e-07 Scf Time: 2.6048519689999998 Density Time: 0.35479997600000002 Fock Build Time: 2.1100216029999999 DFFockBuilder: W time: 0.36845177699999998 J time: 0.46171980800000001 K time: 1.239954539 Total exchange time: 1.6084063159999999 frontier orbital energies (eV): -24.874 -24.865 -24.859 | 14.909 15.013 15.187 Non-pivoted Jacobi solver for Foster-Boys localized MOs converged in 8 rotations [P=10,927.453271946077] iteration: 1 Energy: -45.778741933915612 abs(Energy Change): 0.000497496718779189 (Gradient Norm)/n^2: 6.4140175796853832e-08 Scf Time: 2.5512959230000001 Density Time: 0.35205769999999997 Fock Build Time: 2.0599485820000001 DFFockBuilder: W time: 0.37331315900000001 J time: 0.44726686300000001 K time: 1.1986652630000001 Total exchange time: 1.5719784220000002 frontier orbital energies (eV): -24.876 -24.867 -24.861 | 14.908 15.013 15.187 Non-pivoted Jacobi solver for Foster-Boys localized MOs converged in 8 rotations [P=10,927.453300290477] iteration: 2 Energy: -45.778756208571679 abs(Energy Change): 1.4274656066959324e-05 (Gradient Norm)/n^2: 1.8409428346301774e-09 Scf Time: 2.5192797050000002 Density Time: 0.37876752600000002 Fock Build Time: 2.0126905079999999 DFFockBuilder: W time: 0.36833837899999999 J time: 0.44135681799999998 K time: 1.1565475700000001 Total exchange time: 1.5248859490000002 frontier orbital energies (eV): -24.876 -24.867 -24.861 | 14.908 15.013 15.187 Non-pivoted Jacobi solver for Foster-Boys localized MOs converged in 8 rotations [P=10,927.453301642196] iteration: 3 Energy: -45.778756218118303 abs(Energy Change): 9.5466248239972629e-09 (Gradient Norm)/n^2: 9.396762071992351e-11 Scf Time: 2.4946104519999999 Density Time: 0.36997132700000002 Fock Build Time: 2.0005540380000002 DFFockBuilder: W time: 0.36399125700000001 J time: 0.44502908899999999 K time: 1.153224512 Total exchange time: 1.5172157689999999 iteration: 4 Energy: -45.77875621814475 abs(Energy Change): 2.6446400624990929e-11 (Gradient Norm)/n^2: 1.3771901327265616e-12 Scf Time: 2.1723524869999999 Fock Build Time: 2.0379874509999998 DFFockBuilder: W time: 0.39302941299999999 J time: 0.43065620700000001 K time: 1.1721870430000001 Total exchange time: 1.5652164560000001 SP spaces: Non-pivoted Jacobi solver for Foster-Boys localized MOs converged in 9 rotations [P=10,927.453301642192] active_occupied ( tiles = [ 0, 4 ), elements = [ 0, 16 ) ) {min,max,mean} tile size = {3,5,4} tile hashmarks: [0, 4, 9, 12, 16] total_occupied ( tiles = [ 0, 4 ), elements = [ 0, 16 ) ) {min,max,mean} tile size = {3,5,4} tile hashmarks: [0, 4, 9, 12, 16] occupied ( tiles = [ 0, 4 ), elements = [ 0, 16 ) ) {min,max,mean} tile size = {4,4,4} tile hashmarks: [0, 4, 8, 12, 16] frozen_unoccupied ( tiles = [ 0, 0 ), elements = [ 224, 224 ) ) active_unoccupied ( tiles = [ 0, 5 ), elements = [ 16, 224 ) ) {min,max,mean} tile size = {41,42,41} tile hashmarks: [16, 58, 100, 142, 183, 224] total_unoccupied ( tiles = [ 0, 5 ), elements = [ 16, 224 ) ) {min,max,mean} tile size = {41,42,41} tile hashmarks: [16, 58, 100, 142, 183, 224] unoccupied ( tiles = [ 0, 5 ), elements = [ 16, 224 ) ) {min,max,mean} tile size = {41,42,41} tile hashmarks: [16, 58, 100, 142, 183, 224] total_active_any ( tiles = [ 0, 9 ), elements = [ 0, 224 ) ) {min,max,mean} tile size = {3,42,24} tile hashmarks: [0, 4, 9, 12, 16, 58, 100, 142, 183, 224] active_any ( tiles = [ 0, 5 ), elements = [ 0, 224 ) ) {min,max,mean} tile size = {44,45,44} tile hashmarks: [0, 45, 90, 135, 180, 224] total_any ( tiles = [ 0, 9 ), elements = [ 0, 224 ) ) {min,max,mean} tile size = {3,42,24} tile hashmarks: [0, 4, 9, 12, 16, 58, 100, 142, 183, 224] any ( tiles = [ 0, 5 ), elements = [ 0, 224 ) ) {min,max,mean} tile size = {44,45,44} tile hashmarks: [0, 45, 90, 135, 180, 224] Using closed-shell CCk to calculate correlation energy. Integral Prepare Time: 0.48107070699999999 sec. Initialized T_ CC R1 size: 26 time: 0.012 sec. CC R2 size: 55 time: 0.091 sec. Max Iteration: 50 Target precision: 9.9999999999999995e-08 AccurateTime: 0 Verbose: 0 iter delta residual energy total time/s 1 7.63507e-01 1.92479e-07 -0.763507207764 18.4 2 1.51102e-01 7.83937e-08 -0.612404930394 12.5 3 7.34063e-02 4.53847e-08 -0.685811254423 14.5 4 1.32819e-02 2.35135e-08 -0.672529350911 14.4 5 2.14434e-02 9.65914e-09 -0.651085930019 14.4 6 1.63231e-02 3.80617e-09 -0.634762864486 14.2 7 4.15878e-03 1.77067e-09 -0.630604089211 14.3 8 9.67438e-04 1.02665e-09 -0.629636651363 14.3 9 2.05167e-04 6.85702e-10 -0.629431484342 14.4 10 6.03583e-05 4.02560e-10 -0.629371126047 14.4 11 5.49322e-05 1.89934e-10 -0.629316193799 14.5 12 1.19413e-05 8.06262e-11 -0.629304252548 14.2 13 2.89066e-07 3.73656e-11 -0.629303963481 14.2 14 7.88708e-09 1.87705e-11 -0.629303955594 14.3 CCk Energy -0.62930395559402297 Time in CCk: 217.55428529299999 S Output KeyVal (format=JSON): { "units": "2010CODATA", "molecule": { "type": "Molecule", "file_name": "he16.xyz", "charge": "0" }, "obs": { "type": "Basis", "name": "cc-pVTZ", "molecule": "$:molecule" }, "dfbs": { "type": "Basis", "name": "cc-pVTZ-RI", "molecule": "$:molecule" }, "wfn_world": { "molecule": "$:molecule", "basis": "$:obs", "df_basis": "$:dfbs" }, "localizer": { "type": "FBLocalizer", "max_iter": "1000", "convergence": "1e-5", "wfn_world": "$:wfn_world" }, "scf": { "type": "DirectDF-RHF", "wfn_world": "$:wfn_world", "localizer": "$:localizer" }, "pno": { "type": "PaoPnoRMP2", "atoms": "$:atoms", "wfn_world": "$:wfn_world", "ref": "$:scf", "unit_csv_tile_size": "true", "use osvs": "true", "tpno": "1e-7", "tosv": "1e-9", "tC": "1e-4", "ldf integrals": "true", "Fast E": "false", "Fast Zir": "false", "Fast Zia": "false", "tSpao": "1e-8", "tIA": "7e-4", "tIX": "1e-4", "tIJ": "1e-6", "tRS": "1e-9", "tFIJ": "1e-4" }, "wfn": { "type": "CCk", "_csv": { "provider": "$:pno", "tIJ": "3e-5" }, "method": "df", "wfn_world": "$:wfn_world", "molecule": "$:molecule", "ref": "$:scf", "localizer": "$:localizer", "occ_tile_size": "4", "uocc_tile_size": "50", "tile_size": "200", "export_orbitals": "false", "max_iter": "50", "seq_opt": "true", "cache_imeds": "true", "k": "2", "sequant": { "trace": { "eval": "true" } } }, "property": { "type": "Energy", "precision": "1e-7", "wfn": "$:wfn", "value": { "value": "-46.408060173738775" } } }