diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 1a6b6ebdb3..f454d77b45 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -72,6 +72,8 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np h2o_diag_to_cg_ub3lyp h2o_cg_to_diag_ub3lyp let "myexit+=$?" +./runtests.mpi.unix procs $np h2o_cg_opt_cosmo +let "myexit+=$?" # #--- small tests that should fail! echo ' ' diff --git a/QA/tests/h2o_cg_opt_cosmo/h2o_cg_opt_cosmo.nw b/QA/tests/h2o_cg_opt_cosmo/h2o_cg_opt_cosmo.nw new file mode 100644 index 0000000000..76fdbcd072 --- /dev/null +++ b/QA/tests/h2o_cg_opt_cosmo/h2o_cg_opt_cosmo.nw @@ -0,0 +1,25 @@ +echo +start h2o_cg_opt_cosmo + +geometry units au + O 0 0 0 + H 0 1.430 -1.107 + H 0 -1.430 -1.107 +end + + +basis + O library 6-31g* + H library 6-31g* +end + +dft + cgmin + print "force components" + convergence nr 0.0 +end + +cosmo +end + +task dft optimize diff --git a/QA/tests/h2o_cg_opt_cosmo/h2o_cg_opt_cosmo.out b/QA/tests/h2o_cg_opt_cosmo/h2o_cg_opt_cosmo.out new file mode 100644 index 0000000000..8e8bd92d78 --- /dev/null +++ b/QA/tests/h2o_cg_opt_cosmo/h2o_cg_opt_cosmo.out @@ -0,0 +1,3141 @@ + argument 1 = h2o_cg_opt_cosmo.nw + NWChem w/ OpenMP: maximum threads = 1 + + + +============================== echo of input deck ============================== +echo +start h2o_cg_opt_dat + +geometry units au + O 0 0 0 + H 0 1.430 -1.107 + H 0 -1.430 -1.107 +end + + +basis + O library 6-31g* + H library 6-31g* +end + +dft + cgmin + print "force components" + convergence nr 0.0 +end + +cosmo +end + +task dft optimize +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + 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 = WE41275u + program = nwchem + date = Mon Oct 24 14:48:22 2022 + + compiled = Mon_Oct_24_14:29:25_2022 + source = /home/meji656/Sources/nwchem.master + nwchem branch = 7.0.0 + nwchem revision = nwchem_on_git-4063-g862a16112c + ga revision = 5.8.1 + use scalapack = T + input = h2o_cg_opt_cosmo.nw + prefix = h2o_cg_opt_dat. + data base = ./h2o_cg_opt_dat.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + C2V symmetry detected + + ------ + auto-z + ------ + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.22140000 + 2 H 1.0000 -1.43000000 0.00000000 -0.88560000 + 3 H 1.0000 1.43000000 0.00000000 -0.88560000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1971984402 + + 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 0.95697 + 2 Stretch 1 3 0.95697 + 3 Bend 2 1 3 104.51124 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.11715984 + H -0.75672347 0.00000000 -0.46863937 + H 0.75672347 0.00000000 -0.46863937 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.80841 | 1.80841 + 3 H | 1 O | 1.80841 | 1.80841 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.51 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467166E+03 0.001831 + 1 S 8.25234946E+02 0.013950 + 1 S 1.88046958E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975704E+01 0.470193 + 1 S 5.79963534E+00 0.358521 + + 2 S 1.55396163E+01 -0.110778 + 2 S 3.59993359E+00 -0.148026 + 2 S 1.01376175E+00 1.130767 + + 3 P 1.55396163E+01 0.070874 + 3 P 3.59993359E+00 0.339753 + 3 P 1.01376175E+00 0.727159 + + 4 S 2.70005823E-01 1.000000 + + 5 P 2.70005823E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539437E+00 0.234727 + 1 S 6.40121692E-01 0.813757 + + 2 S 1.61277759E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + + + + 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) = 40 + 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 old Hessian from previous optimization + + -------- + Step 0 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.22140000 + 2 H 1.0000 -1.43000000 0.00000000 -0.88560000 + 3 H 1.0000 1.43000000 0.00000000 -0.88560000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1971984402 + + 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" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 10 + a2 1 + b1 5 + b2 3 + + + solvent parameters + solvname_short: h2o + solvname_long: water + dielec: 78.4000 + dielecinf: 1.7769 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 0.22140000 1.720 + 2 -1.43000000 0.00000000 -0.88560000 1.300 + 3 1.43000000 0.00000000 -0.88560000 1.300 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 20, 0 ) 0 + 3 ( 20, 0 ) 0 + number of -cosmo- surface points = 60 + molecular surface = 40.637 angstrom**2 + molecular volume = 20.850 angstrom**3 + G(cav/disp) = 1.063 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 1.000 1.300 + 3 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + 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: 50 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 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 5.0 434 + H 0.35 45 6.0 434 + 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 50 iters 50 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: -75.75081731 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.919952 + 1-e energy = -121.737767 + 2-e energy = 36.620616 + HOMO = -0.470482 + LUMO = 0.114886 + + + 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 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + + + ---------------------------------------------- + Quadratically convergent ROKS + + Convergence threshold : 5.000E-04 + Maximum no. of iterations : 50 + Final Fock-matrix accuracy: 1.000E-08 + + PCG initial level shift : 5.000 + PCG change shift at maxg : 0.500 + PCG final level shift : 0.000 + NR initial level shift : 0.000 + NR change shift at maxg : 0.000 + NR final level shift : 0.000 + NR enabled at maxg : 0.000 + ---------------------------------------------- + + COSMO gas phase + + Grid_pts file = ./h2o_cg_opt_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 506625431 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.8064261906 1.07D+00 6.05D-01 0.2 + 2 -75.8405593872 2.41D-01 1.14D-01 0.2 + 3 -75.8440118640 1.13D-01 7.58D-02 0.2 + 4 -75.8443200943 1.87D-02 1.30D-02 0.3 + 5 -75.8443287559 8.00D-03 5.62D-03 0.3 + 6 -75.8443301832 6.09D-04 3.19D-04 0.4 + 7 -75.8443301934 1.03D-04 4.89D-05 0.4 + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.8553687004 1.02D-01 4.99D-02 0.4 + 2 -75.8564874716 5.66D-02 3.11D-02 0.5 + 3 -75.8566462130 9.56D-03 4.75D-03 0.5 + 4 -75.8566518820 1.55D-03 6.13D-04 0.6 + 5 -75.8566519873 3.73D-04 1.45D-04 0.6 + + + Total DFT energy = -75.856651987252 + One electron energy = -123.227772222417 + Coulomb energy = 46.877378269909 + Exchange-Corr. energy = -8.775977234737 + Nuclear repulsion energy = 9.197198440198 + + COSMO energy = 0.072520759795 + + Numeric. integr. density = 10.000001251258 + + Total iterative time = 0.5s + + + COSMO solvation results + ----------------------- + + gas phase energy = -75.844330193405 + sol phase energy = -75.856651987252 + (electrostatic) solvation energy = 0.012321793848 ( 7.73 kcal/mol) + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.859832D+01 Symmetry=a1 + MO Center= 3.7D-19, 1.4D-19, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.990629 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.004889D-01 Symmetry=a1 + MO Center= 3.2D-18, 4.1D-19, -9.3D-02, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.458322 1 O s 6 0.446227 1 O s + 1 -0.210682 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.629853D-01 Symmetry=b1 + MO Center= 5.2D-17, -5.5D-18, -9.3D-02, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.528176 1 O px 7 0.285018 1 O px + 16 -0.226664 2 H s 18 0.226664 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.169045D-01 Symmetry=a1 + MO Center= 1.9D-17, -1.5D-17, 2.2D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.556593 1 O pz 6 0.393736 1 O s + 9 0.394046 1 O pz 2 0.163601 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.373197D-01 Symmetry=b2 + MO Center= -6.9D-17, 3.9D-17, 9.8D-02, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.634983 1 O py 8 0.516461 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.552742D-02 Symmetry=a1 + MO Center= 5.7D-17, 5.2D-18, -6.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.176321 1 O s 17 -0.946925 2 H s + 19 -0.946925 3 H s 9 -0.444732 1 O pz + 5 -0.270922 1 O pz 2 0.174690 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.506226D-01 Symmetry=b1 + MO Center= 2.4D-17, 5.7D-34, -5.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.251935 2 H s 19 -1.251935 3 H s + 7 0.721214 1 O px 3 0.438006 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.483727D-01 Symmetry=b1 + MO Center= 6.4D-17, -6.0D-33, -1.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.831419 2 H s 18 -0.831419 3 H s + 17 -0.603565 2 H s 19 0.603565 3 H s + 7 0.528812 1 O px 12 0.360877 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 7.993974D-01 Symmetry=a1 + MO Center= -1.9D-17, -5.8D-18, 4.5D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.908978 1 O pz 9 -0.832046 1 O pz + 6 -0.734539 1 O s 2 0.403321 1 O s + 16 0.250700 2 H s 18 0.250700 3 H s + 10 0.220735 1 O dxx 17 -0.199779 2 H s + 19 -0.199779 3 H s 15 0.173382 1 O dzz + + Vector 10 Occ=0.000000D+00 E= 8.180467D-01 Symmetry=b2 + MO Center= -1.8D-17, -2.8D-17, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.033639 1 O py 4 0.965793 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.593734D-01 Symmetry=a1 + MO Center= 2.2D-17, -4.6D-17, -3.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.048339 1 O s 16 0.819576 2 H s + 18 0.819576 3 H s 2 -0.682465 1 O s + 17 -0.622550 2 H s 19 -0.622550 3 H s + 9 0.431945 1 O pz 13 -0.323918 1 O dyy + 15 -0.190559 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 9.996814D-01 Symmetry=b1 + MO Center= -6.2D-17, -2.6D-31, 3.5D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.638323 1 O px 17 1.029192 2 H s + 19 -1.029192 3 H s 3 -0.985358 1 O px + + Vector 13 Occ=0.000000D+00 E= 1.143111D+00 Symmetry=a1 + MO Center= 5.9D-16, 4.9D-17, -3.7D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.681156 1 O s 2 -1.493859 1 O s + 9 -1.080037 1 O pz 17 -0.831293 2 H s + 19 -0.831293 3 H s 10 -0.656974 1 O dxx + 15 -0.389847 1 O dzz 5 0.381870 1 O pz + 16 -0.313776 2 H s 18 -0.313776 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.653058D+00 Symmetry=a1 + MO Center= -3.3D-17, 3.1D-17, 1.7D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.010154 1 O dzz 10 -0.582462 1 O dxx + 13 -0.357522 1 O dyy 6 -0.268445 1 O s + + Vector 15 Occ=0.000000D+00 E= 1.668325D+00 Symmetry=a2 + MO Center= -1.0D-16, 9.9D-17, 1.2D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 1 O dxy + + Vector 16 Occ=0.000000D+00 E= 1.704236D+00 Symmetry=b2 + MO Center= 1.9D-16, -3.3D-17, 1.4D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.730945 1 O dyz + + Vector 17 Occ=0.000000D+00 E= 2.222824D+00 Symmetry=a1 + MO Center= 2.5D-16, 1.1D-18, -3.9D-03, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.593813 1 O s 13 -1.128925 1 O dyy + 16 -0.842336 2 H s 18 -0.842336 3 H s + 9 -0.755986 1 O pz 10 0.751569 1 O dxx + 2 -0.520394 1 O s 17 -0.151539 2 H s + 19 -0.151539 3 H s + + Vector 18 Occ=0.000000D+00 E= 2.523453D+00 Symmetry=b1 + MO Center= -5.8D-17, -9.3D-17, 6.2D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.223689 1 O dxz 16 -0.956064 2 H s + 18 0.956064 3 H s 7 -0.881098 1 O px + + Vector 19 Occ=0.000000D+00 E= 3.473514D+00 Symmetry=a1 + MO Center= -3.4D-16, 1.3D-18, 1.1D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.752717 1 O s 13 -1.584277 1 O dyy + 15 -1.559371 1 O dzz 10 -1.537362 1 O dxx + 17 -0.576101 2 H s 19 -0.576101 3 H s + 1 -0.473739 1 O s 9 -0.339141 1 O pz + 2 0.268453 1 O s + + + 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: 50 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 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 5.0 434 + H 0.35 45 6.0 434 + 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 50 iters 50 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 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + +XC gradient + -0.677813 -0.456413 0.323929 + 0.118634 0.020805 0.039254 + 0.559179 0.435608 -0.363183 + +CD gradient + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + 1 -0.677813 -0.456413 0.323929 + 2 0.118634 0.020805 0.039254 + 3 0.559179 0.435608 -0.363183 + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.221400 0.000000 0.000000 -0.026959 + 2 H -1.430000 0.000000 -0.885600 0.015149 0.000000 0.013479 + 3 H 1.430000 0.000000 -0.885600 -0.015149 0.000000 0.013479 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + +@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime +@ ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 0 -75.85665199 0.0D+00 0.02023 0.01654 0.00000 0.00000 0.7 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.95697 -0.02023 + 2 Stretch 1 3 0.95697 -0.02023 + 3 Bend 2 1 3 104.51124 0.00133 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 10 + a2 1 + b1 5 + b2 3 + + + solvent parameters + solvname_short: h2o + solvname_long: water + dielec: 78.4000 + dielecinf: 1.7769 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 0.25122265 1.720 + 2 -1.46593989 0.00000000 -0.90051133 1.300 + 3 1.46593989 0.00000000 -0.90051133 1.300 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 20, 0 ) 0 + 3 ( 20, 0 ) 0 + number of -cosmo- surface points = 60 + molecular surface = 41.194 angstrom**2 + molecular volume = 21.096 angstrom**3 + G(cav/disp) = 1.066 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 1.000 1.300 + 3 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + 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: 50 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 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 5.0 434 + H 0.35 45 6.0 434 + 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 50 iters 50 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 + + + Loading old vectors from job with title : + + + + + 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 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + + + ---------------------------------------------- + Quadratically convergent ROKS + + Convergence threshold : 5.000E-04 + Maximum no. of iterations : 50 + Final Fock-matrix accuracy: 1.000E-08 + + PCG initial level shift : 5.000 + PCG change shift at maxg : 0.500 + PCG final level shift : 0.000 + NR initial level shift : 0.000 + NR change shift at maxg : 0.000 + NR final level shift : 0.000 + NR enabled at maxg : 0.000 + ---------------------------------------------- + + COSMO gas phase + + Grid_pts file = ./h2o_cg_opt_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 506625431 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.8421870620 1.45D-01 8.40D-02 0.8 + 2 -75.8443424502 8.40D-02 4.64D-02 0.8 + 3 -75.8447946382 1.15D-02 5.17D-03 0.9 + 4 -75.8448017852 3.13D-03 1.17D-03 0.9 + 5 -75.8448023078 1.17D-03 4.82D-04 1.0 + 6 -75.8448023698 2.10D-04 1.10D-04 1.0 + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.8559486043 1.03D-01 5.28D-02 1.0 + 2 -75.8571303454 6.20D-02 3.29D-02 1.1 + 3 -75.8573235993 1.01D-02 5.08D-03 1.1 + 4 -75.8573299059 1.67D-03 6.31D-04 1.2 + 5 -75.8573300350 3.47D-04 1.65D-04 1.2 + + + Total DFT energy = -75.857330035009 + One electron energy = -122.755026343392 + Coulomb energy = 46.644353138989 + Exchange-Corr. energy = -8.749594096062 + Nuclear repulsion energy = 8.923565105208 + + COSMO energy = 0.079372160248 + + Numeric. integr. density = 10.000000962292 + + Total iterative time = 0.5s + + + COSMO solvation results + ----------------------- + + gas phase energy = -75.844802369795 + sol phase energy = -75.857330035009 + (electrostatic) solvation energy = 0.012527665214 ( 7.86 kcal/mol) + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.860291D+01 Symmetry=a1 + MO Center= 2.2D-21, 2.3D-21, 1.3D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.990673 1 O s + + Vector 2 Occ=2.000000D+00 E=-8.890872D-01 Symmetry=a1 + MO Center= 3.3D-18, -9.4D-19, -7.4D-02, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.458814 1 O s 6 0.459531 1 O s + 1 -0.211494 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.516446D-01 Symmetry=b1 + MO Center= -5.0D-18, -1.4D-19, -8.5D-02, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.524505 1 O px 7 0.290566 1 O px + 16 -0.223764 2 H s 18 0.223764 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.166252D-01 Symmetry=a1 + MO Center= 4.8D-17, -1.4D-17, 2.2D-01, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552836 1 O pz 6 0.392404 1 O s + 9 0.391083 1 O pz 2 0.163316 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.350034D-01 Symmetry=b2 + MO Center= -6.3D-17, 3.9D-17, 1.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.635185 1 O py 8 0.516294 1 O py + + Vector 6 Occ=0.000000D+00 E= 5.586308D-02 Symmetry=a1 + MO Center= 1.1D-16, 5.1D-18, -6.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.113958 1 O s 17 -0.916841 2 H s + 19 -0.916841 3 H s 9 -0.450344 1 O pz + 5 -0.286498 1 O pz 2 0.175535 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.379717D-01 Symmetry=b1 + MO Center= -1.1D-16, 3.1D-19, -5.3D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.188703 2 H s 19 -1.188703 3 H s + 7 0.704081 1 O px 3 0.446157 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.359920D-01 Symmetry=b1 + MO Center= -1.2D-16, -4.2D-33, -1.6D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.828982 2 H s 18 -0.828982 3 H s + 17 -0.699609 2 H s 19 0.699609 3 H s + 7 0.403926 1 O px 12 0.360835 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 7.892495D-01 Symmetry=a1 + MO Center= 8.3D-18, -1.0D-16, 2.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.866925 1 O pz 9 -0.703837 1 O pz + 6 -0.474123 1 O s 16 0.443642 2 H s + 18 0.443642 3 H s 17 -0.357912 2 H s + 19 -0.357912 3 H s 2 0.253260 1 O s + 10 0.213028 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 8.180714D-01 Symmetry=b2 + MO Center= -1.8D-17, -3.0D-17, 1.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.033733 1 O py 4 0.965669 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.432327D-01 Symmetry=a1 + MO Center= 6.7D-17, 7.3D-17, -1.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.329393 1 O s 2 -0.791696 1 O s + 16 0.718049 2 H s 18 0.718049 3 H s + 17 -0.598284 2 H s 19 -0.598284 3 H s + 9 0.568035 1 O pz 13 -0.342728 1 O dyy + 5 -0.230653 1 O pz 15 -0.229490 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 9.907443D-01 Symmetry=b1 + MO Center= -3.2D-16, 1.4D-18, 8.7D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.626566 1 O px 3 -0.976669 1 O px + 17 0.952921 2 H s 19 -0.952921 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.139770D+00 Symmetry=a1 + MO Center= 4.6D-16, 3.1D-17, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.540347 1 O s 2 -1.453715 1 O s + 9 -1.095202 1 O pz 17 -0.771793 2 H s + 19 -0.771793 3 H s 10 -0.654064 1 O dxx + 5 0.403573 1 O pz 15 -0.391542 1 O dzz + 16 -0.338231 2 H s 18 -0.338231 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.657390D+00 Symmetry=a1 + MO Center= -2.3D-17, 3.1D-17, 1.8D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.006915 1 O dzz 10 -0.599483 1 O dxx + 13 -0.339763 1 O dyy 6 -0.246228 1 O s + + Vector 15 Occ=0.000000D+00 E= 1.675668D+00 Symmetry=a2 + MO Center= -1.0D-16, 9.2D-17, 1.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 1 O dxy + + Vector 16 Occ=0.000000D+00 E= 1.708029D+00 Symmetry=b2 + MO Center= 1.8D-16, -3.2D-17, 1.5D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.731012 1 O dyz + + Vector 17 Occ=0.000000D+00 E= 2.187730D+00 Symmetry=a1 + MO Center= 8.2D-17, 1.8D-20, 1.0D-02, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.483455 1 O s 13 -1.121011 1 O dyy + 16 -0.788008 2 H s 18 -0.788008 3 H s + 10 0.725421 1 O dxx 9 -0.719521 1 O pz + 2 -0.520837 1 O s + + Vector 18 Occ=0.000000D+00 E= 2.471924D+00 Symmetry=b1 + MO Center= 2.5D-17, -9.4D-17, 6.5D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.165149 1 O dxz 16 -0.896799 2 H s + 18 0.896799 3 H s 7 -0.812424 1 O px + + Vector 19 Occ=0.000000D+00 E= 3.457278D+00 Symmetry=a1 + MO Center= -2.5D-17, 1.6D-18, 1.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.677990 1 O s 13 -1.581316 1 O dyy + 15 -1.544730 1 O dzz 10 -1.517026 1 O dxx + 17 -0.549495 2 H s 19 -0.549495 3 H s + 1 -0.470708 1 O s 9 -0.339796 1 O pz + 2 0.286766 1 O s + + Line search: + step= 1.00 grad=-2.3D-03 hess= 1.6D-03 energy= -75.857330 mode=downhill + new step= 0.71 predicted energy= -75.857466 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.24252193 + 2 H 1.0000 -1.45556043 0.00000000 -0.89616096 + 3 H 1.0000 1.45556043 0.00000000 -0.89616096 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.0013277179 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.1478534800 + + 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" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 10 + a2 1 + b1 5 + b2 3 + + + solvent parameters + solvname_short: h2o + solvname_long: water + dielec: 78.4000 + dielecinf: 1.7769 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 0.24252193 1.720 + 2 -1.45556043 0.00000000 -0.89616096 1.300 + 3 1.45556043 0.00000000 -0.89616096 1.300 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 20, 0 ) 0 + 3 ( 20, 0 ) 0 + number of -cosmo- surface points = 60 + molecular surface = 41.033 angstrom**2 + molecular volume = 21.025 angstrom**3 + G(cav/disp) = 1.065 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 1.000 1.300 + 3 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + 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: 50 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 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 5.0 434 + H 0.35 45 6.0 434 + 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 50 iters 50 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 + + + Loading old vectors from job with title : + + + + + 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 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + + + ---------------------------------------------- + Quadratically convergent ROKS + + Convergence threshold : 5.000E-04 + Maximum no. of iterations : 50 + Final Fock-matrix accuracy: 1.000E-08 + + PCG initial level shift : 5.000 + PCG change shift at maxg : 0.500 + PCG final level shift : 0.000 + NR initial level shift : 0.000 + NR change shift at maxg : 0.000 + NR final level shift : 0.000 + NR enabled at maxg : 0.000 + ---------------------------------------------- + + COSMO gas phase + + Grid_pts file = ./h2o_cg_opt_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 506625431 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.8435957094 1.18D-01 5.47D-02 1.3 + 2 -75.8448463185 5.17D-02 2.69D-02 1.3 + 3 -75.8449714054 9.63D-03 3.69D-03 1.4 + 4 -75.8449776191 1.55D-03 6.98D-04 1.4 + 5 -75.8449777352 3.37D-04 1.50D-04 1.5 + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.8560991351 1.03D-01 5.20D-02 1.5 + 2 -75.8572627378 6.02D-02 3.20D-02 1.6 + 3 -75.8574442434 9.93D-03 4.98D-03 1.6 + 4 -75.8574503565 1.63D-03 6.24D-04 1.7 + 5 -75.8574504794 2.95D-04 1.42D-04 1.7 + + + Total DFT energy = -75.857450479356 + One electron energy = -122.889985540987 + Coulomb energy = 46.710905880027 + Exchange-Corr. energy = -8.757099103119 + Nuclear repulsion energy = 9.001327717931 + + COSMO energy = 0.077400566791 + + Numeric. integr. density = 10.000001191674 + + Total iterative time = 0.5s + + + COSMO solvation results + ----------------------- + + gas phase energy = -75.844977735163 + sol phase energy = -75.857450479356 + (electrostatic) solvation energy = 0.012472744193 ( 7.83 kcal/mol) + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.860160D+01 Symmetry=a1 + MO Center= 1.5D-21, 2.1D-21, 1.3D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.990660 1 O s + + Vector 2 Occ=2.000000D+00 E=-8.923186D-01 Symmetry=a1 + MO Center= -2.8D-18, 1.2D-18, -7.9D-02, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.458647 1 O s 6 0.455757 1 O s + 1 -0.211244 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.548772D-01 Symmetry=b1 + MO Center= 1.6D-17, -2.1D-20, -8.7D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.525532 1 O px 7 0.289012 1 O px + 16 -0.224600 2 H s 18 0.224600 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.166915D-01 Symmetry=a1 + MO Center= -3.6D-18, -1.7D-19, 2.2D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.553924 1 O pz 6 0.392911 1 O s + 9 0.391961 1 O pz 2 0.163408 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.356585D-01 Symmetry=b2 + MO Center= -6.5D-17, 1.6D-17, 1.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.635105 1 O py 8 0.516366 1 O py + + Vector 6 Occ=0.000000D+00 E= 5.869943D-02 Symmetry=a1 + MO Center= 1.0D-16, 3.1D-18, -6.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.131955 1 O s 17 -0.925565 2 H s + 19 -0.925565 3 H s 9 -0.448869 1 O pz + 5 -0.282018 1 O pz 2 0.175351 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.416904D-01 Symmetry=b1 + MO Center= -6.4D-17, -7.2D-20, -5.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.206754 2 H s 19 -1.206754 3 H s + 7 0.709166 1 O px 3 0.443895 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.394454D-01 Symmetry=b1 + MO Center= 4.7D-17, -6.6D-21, -1.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.829800 2 H s 18 -0.829800 3 H s + 17 -0.673483 2 H s 19 0.673483 3 H s + 7 0.438694 1 O px 12 0.360965 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 7.928105D-01 Symmetry=a1 + MO Center= -6.3D-17, 1.4D-16, 3.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.884982 1 O pz 9 -0.744083 1 O pz + 6 -0.561417 1 O s 16 0.389474 2 H s + 18 0.389474 3 H s 17 -0.310790 2 H s + 19 -0.310790 3 H s 2 0.301302 1 O s + 10 0.217539 1 O dxx + + Vector 10 Occ=0.000000D+00 E= 8.180601D-01 Symmetry=b2 + MO Center= -1.8D-17, -2.2D-16, 1.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.033693 1 O py 4 0.965719 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.470771D-01 Symmetry=a1 + MO Center= 1.9D-16, 2.8D-17, -2.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.254846 1 O s 2 -0.763001 1 O s + 16 0.752995 2 H s 18 0.752995 3 H s + 17 -0.610715 2 H s 19 -0.610715 3 H s + 9 0.530480 1 O pz 13 -0.338561 1 O dyy + 15 -0.218754 1 O dzz 5 -0.167653 1 O pz + + Vector 12 Occ=0.000000D+00 E= 9.931619D-01 Symmetry=b1 + MO Center= -1.2D-16, -3.3D-20, 7.2D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.630808 1 O px 3 -0.979148 1 O px + 17 0.974983 2 H s 19 -0.974983 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.140662D+00 Symmetry=a1 + MO Center= -4.2D-16, 2.7D-17, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.581103 1 O s 2 -1.465255 1 O s + 9 -1.091124 1 O pz 17 -0.788815 2 H s + 19 -0.788815 3 H s 10 -0.655224 1 O dxx + 5 0.397122 1 O pz 15 -0.391010 1 O dzz + 16 -0.331547 2 H s 18 -0.331547 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.656131D+00 Symmetry=a1 + MO Center= -1.3D-17, 3.1D-17, 1.8D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.007940 1 O dzz 10 -0.594495 1 O dxx + 13 -0.344946 1 O dyy 6 -0.252697 1 O s + + Vector 15 Occ=0.000000D+00 E= 1.673568D+00 Symmetry=a2 + MO Center= -1.0D-16, 9.4D-17, 1.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 1 O dxy + + Vector 16 Occ=0.000000D+00 E= 1.706941D+00 Symmetry=b2 + MO Center= 1.8D-16, -2.4D-17, 1.5D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.730992 1 O dyz + + Vector 17 Occ=0.000000D+00 E= 2.197783D+00 Symmetry=a1 + MO Center= 2.0D-17, 7.3D-19, 5.9D-03, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.515429 1 O s 13 -1.123456 1 O dyy + 16 -0.803326 2 H s 18 -0.803326 3 H s + 9 -0.730171 1 O pz 10 0.732675 1 O dxx + 2 -0.521339 1 O s + + Vector 18 Occ=0.000000D+00 E= 2.486818D+00 Symmetry=b1 + MO Center= 7.5D-17, -9.4D-17, 6.4D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.181715 1 O dxz 16 -0.913479 2 H s + 18 0.913479 3 H s 7 -0.831804 1 O px + + Vector 19 Occ=0.000000D+00 E= 3.461915D+00 Symmetry=a1 + MO Center= -1.4D-16, 1.3D-18, 1.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.699264 1 O s 13 -1.582138 1 O dyy + 15 -1.548894 1 O dzz 10 -1.522705 1 O dxx + 17 -0.557126 2 H s 19 -0.557126 3 H s + 1 -0.471564 1 O s 9 -0.339680 1 O pz + 2 0.281652 1 O s + + + 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: 50 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 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 5.0 434 + H 0.35 45 6.0 434 + 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 50 iters 50 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 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + +XC gradient + -0.655704 -0.438780 0.315530 + 0.115389 0.020855 0.040375 + 0.540315 0.417925 -0.355905 + +CD gradient + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + 1 -0.655704 -0.438780 0.315530 + 2 0.115389 0.020855 0.040375 + 3 0.540315 0.417925 -0.355905 + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.242522 0.000000 0.000000 -0.002239 + 2 H -1.455560 0.000000 -0.896161 -0.001277 0.000000 0.001120 + 3 H 1.455560 0.000000 -0.896161 0.001277 0.000000 0.001120 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -75.85745048 -8.0D-04 0.00163 0.00098 0.01476 0.02530 1.8 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.97794 0.00032 + 2 Stretch 1 3 0.97794 0.00032 + 3 Bend 2 1 3 103.92796 0.00163 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 10 + a2 1 + b1 5 + b2 3 + + + solvent parameters + solvname_short: h2o + solvname_long: water + dielec: 78.4000 + dielecinf: 1.7769 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 0.25142265 1.720 + 2 -1.44553950 0.00000000 -0.90061132 1.300 + 3 1.44553950 0.00000000 -0.90061132 1.300 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 20, 0 ) 0 + 3 ( 20, 0 ) 0 + number of -cosmo- surface points = 60 + molecular surface = 41.009 angstrom**2 + molecular volume = 21.019 angstrom**3 + G(cav/disp) = 1.065 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 1.000 1.300 + 3 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + 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: 50 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 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 5.0 434 + H 0.35 45 6.0 434 + 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 50 iters 50 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 + + + Loading old vectors from job with title : + + + + + 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 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + + + ---------------------------------------------- + Quadratically convergent ROKS + + Convergence threshold : 5.000E-04 + Maximum no. of iterations : 50 + Final Fock-matrix accuracy: 1.000E-08 + + PCG initial level shift : 5.000 + PCG change shift at maxg : 0.500 + PCG final level shift : 0.000 + NR initial level shift : 0.000 + NR change shift at maxg : 0.000 + NR final level shift : 0.000 + NR enabled at maxg : 0.000 + ---------------------------------------------- + + COSMO gas phase + + Grid_pts file = ./h2o_cg_opt_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 506625431 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.8433516027 1.21D-01 6.00D-02 1.9 + 2 -75.8447658835 6.20D-02 3.34D-02 1.9 + 3 -75.8449608951 9.80D-03 5.01D-03 1.9 + 4 -75.8449676973 1.81D-03 7.01D-04 2.0 + 5 -75.8449678525 6.88D-04 3.01D-04 2.0 + 6 -75.8449678702 8.49D-05 4.52D-05 2.1 + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.8561074720 1.04D-01 5.25D-02 2.1 + 2 -75.8572871869 6.10D-02 3.26D-02 2.2 + 3 -75.8574738434 1.01D-02 5.05D-03 2.2 + 4 -75.8574801578 1.66D-03 6.36D-04 2.3 + 5 -75.8574802844 3.12D-04 1.50D-04 2.3 + + + Total DFT energy = -75.857480284385 + One electron energy = -122.887667810081 + Coulomb energy = 46.707976768509 + Exchange-Corr. energy = -8.756884770389 + Nuclear repulsion energy = 9.001793377234 + + COSMO energy = 0.077302150342 + + Numeric. integr. density = 10.000000808472 + + Total iterative time = 0.5s + + + COSMO solvation results + ----------------------- + + gas phase energy = -75.844967870166 + sol phase energy = -75.857480284385 + (electrostatic) solvation energy = 0.012512414219 ( 7.85 kcal/mol) + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.860204D+01 Symmetry=a1 + MO Center= 1.8D-21, 2.6D-21, 1.3D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.990662 1 O s + + Vector 2 Occ=2.000000D+00 E=-8.930646D-01 Symmetry=a1 + MO Center= -1.1D-17, 1.2D-18, -7.7D-02, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.458314 1 O s 6 0.455252 1 O s + 1 -0.211072 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.530797D-01 Symmetry=b1 + MO Center= 4.4D-17, -1.2D-19, -8.4D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.526050 1 O px 7 0.290049 1 O px + 16 -0.224012 2 H s 18 0.224012 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.186814D-01 Symmetry=a1 + MO Center= 5.7D-18, -3.5D-19, 2.3D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552588 1 O pz 6 0.395342 1 O s + 9 0.389820 1 O pz 2 0.165048 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.359051D-01 Symmetry=b2 + MO Center= -6.6D-17, 1.6D-17, 1.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.635193 1 O py 8 0.516262 1 O py + + Vector 6 Occ=0.000000D+00 E= 5.863426D-02 Symmetry=a1 + MO Center= -6.9D-17, 3.4D-18, -6.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.128348 1 O s 17 -0.924272 2 H s + 19 -0.924272 3 H s 9 -0.452211 1 O pz + 5 -0.284122 1 O pz 2 0.174723 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.413003D-01 Symmetry=b1 + MO Center= -9.2D-18, -7.3D-20, -5.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.207673 2 H s 19 -1.207673 3 H s + 7 0.706806 1 O px 3 0.443831 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.358629D-01 Symmetry=b1 + MO Center= -1.4D-16, -1.6D-19, -1.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.828431 2 H s 18 -0.828431 3 H s + 17 -0.678043 2 H s 19 0.678043 3 H s + 7 0.439217 1 O px 12 0.357988 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 7.930598D-01 Symmetry=a1 + MO Center= 4.2D-17, 1.5D-16, 3.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.891419 1 O pz 9 -0.762376 1 O pz + 6 -0.591041 1 O s 16 0.364907 2 H s + 18 0.364907 3 H s 2 0.321964 1 O s + 17 -0.294628 2 H s 19 -0.294628 3 H s + 10 0.216083 1 O dxx 15 0.153904 1 O dzz + + Vector 10 Occ=0.000000D+00 E= 8.178739D-01 Symmetry=b2 + MO Center= -1.8D-17, -2.3D-16, 1.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.033735 1 O py 4 0.965662 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.502168D-01 Symmetry=a1 + MO Center= -9.2D-17, 2.7D-17, -2.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.287230 1 O s 2 -0.775939 1 O s + 16 0.761168 2 H s 18 0.761168 3 H s + 17 -0.627953 2 H s 19 -0.627953 3 H s + 9 0.493788 1 O pz 13 -0.344040 1 O dyy + 15 -0.216424 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 9.922407D-01 Symmetry=b1 + MO Center= 2.3D-16, -2.8D-31, 7.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.622995 1 O px 3 -0.979214 1 O px + 17 0.977808 2 H s 19 -0.977808 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.144320D+00 Symmetry=a1 + MO Center= 2.1D-16, 2.1D-17, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.562936 1 O s 2 -1.452996 1 O s + 9 -1.107454 1 O pz 17 -0.778185 2 H s + 19 -0.778185 3 H s 10 -0.655120 1 O dxx + 5 0.397309 1 O pz 15 -0.393311 1 O dzz + 16 -0.348088 2 H s 18 -0.348088 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.653145D+00 Symmetry=a1 + MO Center= -1.1D-17, 3.2D-17, 1.8D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.004379 1 O dzz 10 -0.611017 1 O dxx + 13 -0.325741 1 O dyy 6 -0.249319 1 O s + + Vector 15 Occ=0.000000D+00 E= 1.674424D+00 Symmetry=a2 + MO Center= -1.0D-16, 9.2D-17, 1.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 1 O dxy + + Vector 16 Occ=0.000000D+00 E= 1.705773D+00 Symmetry=b2 + MO Center= 1.9D-16, -2.2D-17, 1.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.730973 1 O dyz + + Vector 17 Occ=0.000000D+00 E= 2.197562D+00 Symmetry=a1 + MO Center= -6.8D-17, -1.2D-18, 6.8D-03, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.526827 1 O s 13 -1.130176 1 O dyy + 16 -0.806040 2 H s 18 -0.806040 3 H s + 9 -0.742567 1 O pz 10 0.714229 1 O dxx + 2 -0.525611 1 O s + + Vector 18 Occ=0.000000D+00 E= 2.484624D+00 Symmetry=b1 + MO Center= 6.0D-18, -9.2D-17, 6.9D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.182533 1 O dxz 16 -0.909879 2 H s + 18 0.909879 3 H s 7 -0.817343 1 O px + + Vector 19 Occ=0.000000D+00 E= 3.460042D+00 Symmetry=a1 + MO Center= 1.3D-17, 1.2D-18, 1.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.695417 1 O s 13 -1.582292 1 O dyy + 15 -1.547100 1 O dzz 10 -1.521740 1 O dxx + 17 -0.554989 2 H s 19 -0.554989 3 H s + 1 -0.471384 1 O s 9 -0.343535 1 O pz + 2 0.282534 1 O s + + Line search: + step= 1.00 grad=-5.5D-05 hess= 2.6D-05 energy= -75.857480 mode=accept + new step= 1.00 predicted energy= -75.857480 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.25142265 + 2 H 1.0000 -1.44553950 0.00000000 -0.90061132 + 3 H 1.0000 1.44553950 0.00000000 -0.90061132 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.0017933772 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.2101585260 + + 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" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 10 + a2 1 + b1 5 + b2 3 + + + solvent parameters + solvname_short: h2o + solvname_long: water + dielec: 78.4000 + dielecinf: 1.7769 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 0.25142265 1.720 + 2 -1.44553950 0.00000000 -0.90061132 1.300 + 3 1.44553950 0.00000000 -0.90061132 1.300 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 20, 0 ) 0 + 3 ( 20, 0 ) 0 + number of -cosmo- surface points = 60 + molecular surface = 41.009 angstrom**2 + molecular volume = 21.019 angstrom**3 + G(cav/disp) = 1.065 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 1.000 1.300 + 3 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + + The DFT is already converged + + Total DFT energy = -75.857480284385 + + + 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: 50 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 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 5.0 434 + H 0.35 45 6.0 434 + 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 50 iters 50 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 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + +XC gradient + -0.654125 -0.440380 0.320906 + 0.117554 0.021442 0.041229 + 0.536571 0.418937 -0.362135 + +CD gradient + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + 1 -0.654125 -0.440380 0.320906 + 2 0.117554 0.021442 0.041229 + 3 0.536571 0.418937 -0.362135 + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.251423 0.000000 0.000000 -0.000167 + 2 H -1.445540 0.000000 -0.900611 -0.000089 0.000000 0.000083 + 3 H 1.445540 0.000000 -0.900611 0.000089 0.000000 0.000083 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -75.85748028 -3.0D-05 0.00012 0.00007 0.00598 0.01008 2.5 + ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.97816 0.00002 + 2 Stretch 1 3 0.97816 0.00002 + 3 Bend 2 1 3 102.89327 0.00012 + + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 10 + a2 1 + b1 5 + b2 3 + + + solvent parameters + solvname_short: h2o + solvname_long: water + dielec: 78.4000 + dielecinf: 1.7769 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 0.25212217 1.720 + 2 -1.44475675 0.00000000 -0.90096108 1.300 + 3 1.44475675 0.00000000 -0.90096108 1.300 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 20, 0 ) 0 + 3 ( 20, 0 ) 0 + number of -cosmo- surface points = 60 + molecular surface = 41.007 angstrom**2 + molecular volume = 21.018 angstrom**3 + G(cav/disp) = 1.065 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 1.000 1.300 + 3 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + 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: 50 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 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 5.0 434 + H 0.35 45 6.0 434 + 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 50 iters 50 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 + + + Loading old vectors from job with title : + + + + + 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 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + + + ---------------------------------------------- + Quadratically convergent ROKS + + Convergence threshold : 5.000E-04 + Maximum no. of iterations : 50 + Final Fock-matrix accuracy: 1.000E-08 + + PCG initial level shift : 5.000 + PCG change shift at maxg : 0.500 + PCG final level shift : 0.000 + NR initial level shift : 0.000 + NR change shift at maxg : 0.000 + NR final level shift : 0.000 + NR enabled at maxg : 0.000 + ---------------------------------------------- + + COSMO gas phase + + Grid_pts file = ./h2o_cg_opt_dat.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 506625431 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.8434329179 1.17D-01 5.87D-02 2.5 + 2 -75.8447719393 6.06D-02 3.28D-02 2.5 + 3 -75.8449583111 9.57D-03 4.37D-03 2.6 + 4 -75.8449646168 1.76D-03 7.05D-04 2.6 + 5 -75.8449647627 6.67D-04 2.91D-04 2.7 + 6 -75.8449647794 8.10D-05 4.25D-05 2.7 + COSMO solvation phase + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.8561060147 1.04D-01 5.25D-02 2.7 + 2 -75.8572870097 6.10D-02 3.26D-02 2.8 + 3 -75.8574739835 1.01D-02 5.05D-03 2.8 + 4 -75.8574803138 1.66D-03 6.37D-04 2.9 + 5 -75.8574804407 3.13D-04 1.51D-04 2.9 + + + Total DFT energy = -75.857480440738 + One electron energy = -122.887402128328 + Coulomb energy = 46.707706584894 + Exchange-Corr. energy = -8.756863080447 + Nuclear repulsion energy = 9.001782745566 + + COSMO energy = 0.077295437577 + + Numeric. integr. density = 10.000000776675 + + Total iterative time = 0.5s + + + COSMO solvation results + ----------------------- + + gas phase energy = -75.844964779387 + sol phase energy = -75.857480440738 + (electrostatic) solvation energy = 0.012515661351 ( 7.85 kcal/mol) + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.860208D+01 Symmetry=a1 + MO Center= 3.8D-22, 2.7D-21, 1.3D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.990663 1 O s + + Vector 2 Occ=2.000000D+00 E=-8.931214D-01 Symmetry=a1 + MO Center= -1.8D-17, 1.2D-18, -7.7D-02, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.458288 1 O s 6 0.455215 1 O s + 1 -0.211058 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.529359D-01 Symmetry=b1 + MO Center= 7.2D-17, -1.3D-19, -8.4D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.526091 1 O px 7 0.290131 1 O px + 16 -0.223965 2 H s 18 0.223965 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.188373D-01 Symmetry=a1 + MO Center= -6.4D-18, -3.6D-19, 2.3D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.552483 1 O pz 6 0.395531 1 O s + 9 0.389652 1 O pz 2 0.165176 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.359239D-01 Symmetry=b2 + MO Center= -6.6D-17, 1.6D-17, 1.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.635199 1 O py 8 0.516254 1 O py + + Vector 6 Occ=0.000000D+00 E= 5.862625D-02 Symmetry=a1 + MO Center= -1.9D-17, 3.5D-18, -6.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.128052 1 O s 17 -0.924161 2 H s + 19 -0.924161 3 H s 9 -0.452471 1 O pz + 5 -0.284289 1 O pz 2 0.174675 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.412677D-01 Symmetry=b1 + MO Center= -1.2D-16, 2.2D-34, -5.4D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.207739 2 H s 19 -1.207739 3 H s + 7 0.706617 1 O px 3 0.443826 1 O px + + Vector 8 Occ=0.000000D+00 E= 7.355853D-01 Symmetry=b1 + MO Center= -4.7D-17, -1.8D-20, -1.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.828324 2 H s 18 -0.828324 3 H s + 17 -0.678428 2 H s 19 0.678428 3 H s + 7 0.439217 1 O px 12 0.357758 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 7.930716D-01 Symmetry=a1 + MO Center= -2.0D-17, 1.5D-16, 3.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.891831 1 O pz 9 -0.763633 1 O pz + 6 -0.593169 1 O s 16 0.363151 2 H s + 18 0.363151 3 H s 2 0.323452 1 O s + 17 -0.293478 2 H s 19 -0.293478 3 H s + 10 0.215973 1 O dxx 15 0.154518 1 O dzz + + Vector 10 Occ=0.000000D+00 E= 8.178594D-01 Symmetry=b2 + MO Center= -1.8D-17, -2.3D-16, 1.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.033738 1 O py 4 0.965658 1 O py + + Vector 11 Occ=0.000000D+00 E= 8.504569D-01 Symmetry=a1 + MO Center= 2.0D-16, 2.7D-17, -2.5D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.289881 1 O s 2 -0.776996 1 O s + 16 0.761672 2 H s 18 0.761672 3 H s + 17 -0.629218 2 H s 19 -0.629218 3 H s + 9 0.491043 1 O pz 13 -0.344465 1 O dyy + 15 -0.216257 1 O dzz + + Vector 12 Occ=0.000000D+00 E= 9.921686D-01 Symmetry=b1 + MO Center= 1.4D-16, -1.3D-19, 7.3D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.622390 1 O px 3 -0.979214 1 O px + 17 0.978016 2 H s 19 -0.978016 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.144610D+00 Symmetry=a1 + MO Center= -4.0D-17, 2.0D-17, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.561452 1 O s 2 -1.452016 1 O s + 9 -1.108722 1 O pz 17 -0.777336 2 H s + 19 -0.777336 3 H s 10 -0.655085 1 O dxx + 5 0.397317 1 O pz 15 -0.393516 1 O dzz + 16 -0.349382 2 H s 18 -0.349382 3 H s + + Vector 14 Occ=0.000000D+00 E= 1.652915D+00 Symmetry=a1 + MO Center= -4.6D-18, 3.2D-17, 1.8D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.004075 1 O dzz 10 -0.612321 1 O dxx + 13 -0.324218 1 O dyy 6 -0.248998 1 O s + + Vector 15 Occ=0.000000D+00 E= 1.674492D+00 Symmetry=a2 + MO Center= -1.0D-16, 9.2D-17, 1.3D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 1 O dxy + + Vector 16 Occ=0.000000D+00 E= 1.705682D+00 Symmetry=b2 + MO Center= 1.9D-16, -2.2D-17, 1.6D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.730972 1 O dyz + + Vector 17 Occ=0.000000D+00 E= 2.197557D+00 Symmetry=a1 + MO Center= -6.6D-18, -1.3D-18, 6.9D-03, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.527709 1 O s 13 -1.130690 1 O dyy + 16 -0.806259 2 H s 18 -0.806259 3 H s + 9 -0.743540 1 O pz 10 0.712760 1 O dxx + 2 -0.525945 1 O s + + Vector 18 Occ=0.000000D+00 E= 2.484423D+00 Symmetry=b1 + MO Center= 3.9D-17, -9.2D-17, 7.0D-02, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 2.182571 1 O dxz 16 -0.909580 2 H s + 18 0.909580 3 H s 7 -0.816204 1 O px + + Vector 19 Occ=0.000000D+00 E= 3.459891D+00 Symmetry=a1 + MO Center= -4.2D-16, 1.2D-18, 1.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.695090 1 O s 13 -1.582300 1 O dyy + 15 -1.546953 1 O dzz 10 -1.521663 1 O dxx + 17 -0.554815 2 H s 19 -0.554815 3 H s + 1 -0.471369 1 O s 9 -0.343832 1 O pz + 2 0.282609 1 O s + + Line search: + step= 1.00 grad=-3.2D-07 hess= 1.6D-07 energy= -75.857480 mode=accept + new step= 1.00 predicted energy= -75.857480 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.25212217 + 2 H 1.0000 -1.44475675 0.00000000 -0.90096108 + 3 H 1.0000 1.44475675 0.00000000 -0.90096108 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.0017827456 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.2150551649 + + 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" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 10 + a2 1 + b1 5 + b2 3 + + + solvent parameters + solvname_short: h2o + solvname_long: water + dielec: 78.4000 + dielecinf: 1.7769 + + --------------- + -cosmo- solvent + --------------- + Cosmo: York-Karplus, doi: 10.1021/jp992097l + dielectric constant -eps- = 78.40 + screen = (eps-1)/(eps ) = 0.98724 + surface charge correction = lagrangian + + solvent accessible surface + -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 0.00000000 0.00000000 0.25212217 1.720 + 2 -1.44475675 0.00000000 -0.90096108 1.300 + 3 1.44475675 0.00000000 -0.90096108 1.300 + number of segments per atom = 32 + number of points per atom = 32 + atom ( nspa, nppa ) + ---------------------- + 1 ( 20, 0 ) 0 + 2 ( 20, 0 ) 0 + 3 ( 20, 0 ) 0 + number of -cosmo- surface points = 60 + molecular surface = 41.007 angstrom**2 + molecular volume = 21.018 angstrom**3 + G(cav/disp) = 1.065 kcal/mol + -lineq- algorithm = 0 + -bem- low level = 2 + -bem- from -octahedral- + gaussian surface charge width = 4.50000 + degree of switching = 1.00000 + switching function tolerance = 0.00010 + atomic radii = + -------------- + 1 8.000 1.720 + 2 1.000 1.300 + 3 1.000 1.300 + ...... end of -cosmo- initialization ...... + + + + The DFT is already converged + + Total DFT energy = -75.857480440738 + + + 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: 50 + AO basis - number of functions: 19 + number of shells: 10 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 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 5.0 434 + H 0.35 45 6.0 434 + 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 50 iters 50 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 + + + + NWChem DFT Gradient Module + -------------------------- + + + + charge = 0.00 + wavefunction = closed shell + +XC gradient + -0.653996 -0.440502 0.321323 + 0.117725 0.021490 0.041298 + 0.536271 0.419012 -0.362621 + +CD gradient + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + 0.000000 0.000000 0.000000 + + 1 -0.653996 -0.440502 0.321323 + 2 0.117725 0.021490 0.041298 + 3 0.536271 0.419012 -0.362621 + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.252122 0.000000 0.000000 0.000001 + 2 H -1.444757 0.000000 -0.900961 0.000001 0.000000 -0.000000 + 3 H 1.444757 0.000000 -0.900961 -0.000001 0.000000 -0.000000 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.02 | + ---------------------------------------- + | WALL | 0.00 | 0.02 | + ---------------------------------------- + no constraints, skipping 0.0000000000000000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -75.85748044 -1.6D-07 0.00000 0.00000 0.00047 0.00078 3.1 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.97818 -0.00000 + 2 Stretch 1 3 0.97818 -0.00000 + 3 Bend 2 1 3 102.81216 -0.00000 + + + ---------------------- + Optimization converged + ---------------------- + + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -75.85748044 -1.6D-07 0.00000 0.00000 0.00047 0.00078 3.1 + ok ok ok ok + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.97818 -0.00000 + 2 Stretch 1 3 0.97818 -0.00000 + 3 Bend 2 1 3 102.81216 -0.00000 + + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.25212217 + 2 H 1.0000 -1.44475675 0.00000000 -0.90096108 + 3 H 1.0000 1.44475675 0.00000000 -0.90096108 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.0017827456 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.2150551649 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + Final and change from initial internal coordinates + -------------------------------------------------- + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Change + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.97818 0.02121 + 2 Stretch 1 3 0.97818 0.02121 + 3 Bend 2 1 3 102.81216 -1.69908 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | a.u. + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.84849 | 1.84849 + 3 H | 1 O | 1.84849 | 1.84849 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 102.81 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + + Task times cpu: 2.9s wall: 3.0s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 0 0 + maximum number of blocks 27 55 + current total bytes 0 0 + maximum total bytes 269337480 22509736 + maximum total K-bytes 269338 22510 + maximum total M-bytes 270 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 3.0s wall: 3.1s