argument 1 = h2o_aug_q.nw Northwest Computational Chemistry Package (NWChem) 7.0.0 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2019 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = primary program = nwchem date = Thu Sep 17 13:08:41 2020 compiled = Mon_Mar_09_19:57:00_2020 source = /build/nwchem-24Ysn1/nwchem-7.0.0 nwchem branch = 7.0.0 nwchem revision = N/A ga revision = 5.7.1 use scalapack = T input = h2o_aug_q.nw prefix = H2O_aug_VQZ. data base = ./H2O_aug_VQZ.db status = startup nproc = 1 time left = -1s Memory information ------------------ heap = 26214396 doubles = 200.0 Mbytes stack = 78643201 doubles = 600.0 Mbytes global = 104857600 doubles = 800.0 Mbytes (distinct from heap & stack) total = 209715197 doubles = 1600.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) C2V symmetry detected ------ auto-z ------ no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 -0.11200626 2 H 1.0000 0.79200061 0.00000000 0.44802503 3 H 1.0000 -0.79200061 0.00000000 0.44802503 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0627731815 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.97000 2 Stretch 1 3 0.97000 3 Bend 2 1 3 109.47100 XYZ format geometry ------------------- 3 geometry O 0.00000000 0.00000000 -0.11200626 H 0.79200061 0.00000000 0.44802503 H -0.79200061 0.00000000 0.44802503 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 O | 1.83303 | 0.97000 3 H | 1 O | 1.83303 | 0.97000 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 109.47 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Basis "ao basis" -> "" (spherical) ----- O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.14200000E+04 0.000090 1 S 9.19900000E+03 0.000698 1 S 2.09100000E+03 0.003664 1 S 5.90900000E+02 0.015218 1 S 1.92300000E+02 0.052423 1 S 6.93200000E+01 0.145921 1 S 2.69700000E+01 0.305258 1 S 1.11000000E+01 0.398508 1 S 4.68200000E+00 0.216980 2 S 6.14200000E+04 -0.000020 2 S 9.19900000E+03 -0.000159 2 S 2.09100000E+03 -0.000829 2 S 5.90900000E+02 -0.003508 2 S 1.92300000E+02 -0.012156 2 S 6.93200000E+01 -0.036261 2 S 2.69700000E+01 -0.082992 2 S 1.11000000E+01 -0.152090 2 S 4.68200000E+00 -0.115331 3 S 1.42800000E+00 1.000000 4 S 5.54700000E-01 1.000000 5 S 2.06700000E-01 1.000000 6 S 6.95900000E-02 1.000000 7 P 6.34200000E+01 0.006044 7 P 1.46600000E+01 0.041799 7 P 4.45900000E+00 0.161143 8 P 1.53100000E+00 1.000000 9 P 5.30200000E-01 1.000000 10 P 1.75000000E-01 1.000000 11 P 5.34800000E-02 1.000000 12 D 3.77500000E+00 1.000000 13 D 1.30000000E+00 1.000000 14 D 4.44000000E-01 1.000000 15 D 1.54000000E-01 1.000000 16 F 2.66600000E+00 1.000000 17 F 8.59000000E-01 1.000000 18 F 3.24000000E-01 1.000000 19 G 1.84600000E+00 1.000000 20 G 7.14000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.26400000E+01 0.002006 1 S 1.24100000E+01 0.015343 1 S 2.82400000E+00 0.075579 2 S 7.97700000E-01 1.000000 3 S 2.58100000E-01 1.000000 4 S 8.98900000E-02 1.000000 5 S 2.36300000E-02 1.000000 6 P 2.29200000E+00 1.000000 7 P 8.38000000E-01 1.000000 8 P 2.92000000E-01 1.000000 9 P 8.48000000E-02 1.000000 10 D 2.06200000E+00 1.000000 11 D 6.62000000E-01 1.000000 12 D 1.90000000E-01 1.000000 13 F 1.39700000E+00 1.000000 14 F 3.60000000E-01 1.000000 Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O aug-cc-pVQZ 20 80 6s5p4d3f2g H aug-cc-pVQZ 14 46 5s4p3d2f NWChem Geometry Optimization ---------------------------- no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 2 3 Variables with the same non-blank name are constrained to be equal Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 -0.11200626 2 H 1.0000 0.79200061 0.00000000 0.44802503 3 H 1.0000 -0.79200061 0.00000000 0.44802503 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0627731815 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O aug-cc-pVQZ 20 80 6s5p4d3f2g H aug-cc-pVQZ 14 46 5s4p3d2f Symmetry analysis of basis -------------------------- a1 61 a2 27 b1 49 b2 35 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 172 number of shells: 48 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- PBE96 Method XC Functional PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- O 0.60 49 10.0 434 H 0.35 45 12.0 434 Grid pruning is: on Number of quadrature shells: 94 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 30 iters 30 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -75.78561874 Non-variational initial energy ------------------------------ Total energy = -75.921084 1-e energy = -121.528480 2-e energy = 36.544623 HOMO = -0.477078 LUMO = 0.008187 Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a1 2 a2 3 b1 4 b2 Orbital symmetries: 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a2 15 b2 Time after variat. SCF: 6.1 Time prior to 1st pass: 6.1 Grid_pts file = ./H2O_aug_VQZ.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.01 26012724 Stack Space remaining (MW): 78.64 78642236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3404051842 -8.54D+01 3.13D-03 5.64D-01 58.6