diff --git a/NWChem/NWChem7.2/1518.out b/NWChem/NWChem7.2/1518.out new file mode 100644 index 0000000..ff90c80 --- /dev/null +++ b/NWChem/NWChem7.2/1518.out @@ -0,0 +1,886 @@ + argument 1 = test.nwi + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.3 + -------------------------------------------------------- + + + 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 = Klubnika + program = nwchem + date = Fri Jan 10 18:44:35 2025 + + compiled = Thu_Oct_31_08:06:29_2024 + source = /home/conda/feedstock_root/build_artifacts/nwchem_1730356027455/work + nwchem branch = 7.2.3 + nwchem revision = c400b04 + ga revision = 5.8.0 + use scalapack = T + input = test.nwi + prefix = water_calc. + data base = ./water_calc.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214398 doubles = 200.0 Mbytes + stack = 26214395 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.11926200 + 2 H 1.0000 0.00000000 0.76323900 -0.47704700 + 3 H 1.0000 0.00000000 -0.76323900 -0.47704700 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.0882944231 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000037795 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.11926200 + H 0.00000000 0.76323900 -0.47704700 + H 0.00000000 -0.76323900 -0.47704700 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.83032 | 0.96857 + 3 H | 1 O | 1.83032 | 0.96857 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.00 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + library name resolved from: .nwchemrc + library file name is: + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O def2-TZVP 11 36 5s3p2d1f + H def2-TZVP 4 6 3s1p + + + 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: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 48 + number of shells: 19 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE0 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 0.750 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 6.0 434 + H 0.35 45 7.0 434 + Grid pruning is: on + Number of quadrature shells: 139 + 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: -75.78392565 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.927464 + 1-e energy = -121.581343 + 2-e energy = 36.565584 + HOMO = -0.476289 + LUMO = 0.056950 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./water_calc.movecs + Time after variat. SCF: 0.1 + + --------------------------------------------- + Total Density - Mulliken Population Analysis + --------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.89 0.79 1.19 0.57 0.98 0.28 2.01 2.08 0.96 0.02 -0.03 0.04 + 2 H 1 0.55 0.20 0.26 0.05 0.04 + 3 H 1 0.55 0.20 0.26 0.05 0.04 + Time prior to 1st pass: 0.1 + + Grid_pts file = ./water_calc.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 23 Max. recs in file = ********* + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 128 + Stack Space remaining (MW): 26.21 26214004 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3385789210 -8.54D+01 1.23D-02 5.13D-01 0.2 + d= 0,ls=0.0,diis 2 -76.3282893493 1.03D-02 6.92D-03 5.79D-01 0.4 + d= 0,ls=0.0,diis 3 -76.3757395669 -4.75D-02 1.18D-03 2.57D-02 0.5 + d= 0,ls=0.0,diis 4 -76.3777184327 -1.98D-03 1.07D-04 2.35D-04 0.7 + d= 0,ls=0.0,diis 5 -76.3777370416 -1.86D-05 1.16D-05 1.20D-06 0.8 + d= 0,ls=0.0,diis 6 -76.3777371605 -1.19D-07 1.49D-06 1.28D-08 1.0 + + + Total DFT energy = -76.377737160463 + One electron energy = -122.898906922143 + Coulomb energy = 46.679804177454 + Exchange-Corr. energy = -9.246928838908 + Nuclear repulsion energy = 9.088294423135 + + Numeric. integr. density = 10.000000384160 + + Total iterative time = 0.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.920800D+01 + MO Center= 9.3D-14, -1.2D-13, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.635983 1 O s 1 0.435873 1 O s + 4 -0.091599 1 O s 3 0.080600 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.035887D+00 + MO Center= 6.2D-10, -6.9D-10, -7.8D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.474982 1 O s 3 0.304560 1 O s + 2 -0.226350 1 O s 5 0.159153 1 O s + 1 -0.097458 1 O s 37 0.092510 2 H s + 43 0.092510 3 H s 8 -0.082795 1 O pz + 38 0.072934 2 H s 44 0.072934 3 H s + + Vector 3 Occ=2.000000D+00 E=-5.415701D-01 + MO Center= -6.6D-12, 1.0D-09, -9.9D-02, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.381253 1 O py 10 0.290767 1 O py + 38 0.189251 2 H s 44 -0.189251 3 H s + 37 0.146242 2 H s 43 -0.146242 3 H s + 13 0.128117 1 O py 39 0.058309 2 H s + 45 -0.058309 3 H s 25 -0.043708 1 O dyz + + Vector 4 Occ=2.000000D+00 E=-4.037563D-01 + MO Center= 6.2D-10, -3.8D-10, 1.9D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.411927 1 O pz 11 0.316989 1 O pz + 14 0.234921 1 O pz 5 0.216657 1 O s + 4 0.176320 1 O s 3 0.144769 1 O s + 38 -0.127661 2 H s 44 -0.127661 3 H s + 37 -0.087374 2 H s 43 -0.087374 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.265173D-01 + MO Center= -1.4D-09, 2.1D-12, 8.9D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.471901 1 O px 9 0.386184 1 O px + 12 0.334631 1 O px 23 -0.046878 1 O dxz + 40 0.026029 2 H px 46 0.026029 3 H px + + Vector 6 Occ=0.000000D+00 E= 2.822551D-02 + MO Center= 6.6D-10, -7.7D-09, -6.9D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.270884 1 O s 39 -0.968273 2 H s + 45 -0.968273 3 H s 4 0.506881 1 O s + 14 -0.361785 1 O pz 24 -0.196915 1 O dyy + 26 -0.174603 1 O dzz 21 -0.173115 1 O dxx + 8 -0.162614 1 O pz 3 -0.116764 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.036669D-01 + MO Center= 1.0D-12, 8.2D-09, -7.2D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.677421 2 H s 45 -1.677421 3 H s + 13 -0.736837 1 O py 7 -0.255025 1 O py + 25 -0.062753 1 O dyz 28 -0.040744 1 O fxxy + 41 0.040496 2 H py 47 0.040496 3 H py + 33 -0.039570 1 O fyyy 42 -0.039704 2 H pz + + Vector 8 Occ=0.000000D+00 E= 3.693177D-01 + MO Center= -3.4D-11, -7.6D-10, 7.7D-02, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.457709 2 H s 44 -1.457709 3 H s + 13 -1.105496 1 O py 39 -0.612577 2 H s + 45 0.612577 3 H s 10 -0.424065 1 O py + 25 0.222765 1 O dyz 37 0.125377 2 H s + 43 -0.125377 3 H s 7 -0.118135 1 O py + + Vector 9 Occ=0.000000D+00 E= 4.121503D-01 + MO Center= -1.9D-09, -1.3D-09, 2.8D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.505544 1 O pz 38 1.061594 2 H s + 44 1.061594 3 H s 3 -0.650136 1 O s + 11 -0.475975 1 O pz 24 -0.421429 1 O dyy + 26 -0.421354 1 O dzz 4 0.378444 1 O s + 21 -0.344515 1 O dxx 39 -0.301057 2 H s + + Vector 10 Occ=0.000000D+00 E= 4.188965D-01 + MO Center= 6.3D-09, 2.9D-11, 1.1D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.342143 1 O px 9 -1.071067 1 O px + 6 -0.274177 1 O px 27 0.175905 1 O fxxx + 32 0.169983 1 O fxzz 30 0.165976 1 O fxyy + + Vector 11 Occ=0.000000D+00 E= 4.342843D-01 + MO Center= -5.7D-09, 2.3D-09, -1.8D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.267580 2 H s 44 1.267580 3 H s + 11 1.066105 1 O pz 39 -0.715727 2 H s + 45 -0.715727 3 H s 14 -0.365381 1 O pz + 8 0.266289 1 O pz 3 -0.241240 1 O s + 26 -0.193849 1 O dzz 24 -0.191066 1 O dyy + + Vector 12 Occ=0.000000D+00 E= 5.649167D-01 + MO Center= -4.5D-11, 1.4D-08, -9.1D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 2.198985 1 O py 39 -1.700812 2 H s + 45 1.700812 3 H s 10 -1.269349 1 O py + 7 -0.294756 1 O py 38 0.196461 2 H s + 44 -0.196461 3 H s 28 0.194097 1 O fxxy + 33 0.178435 1 O fyyy 35 0.175238 1 O fyzz + + Vector 13 Occ=0.000000D+00 E= 5.791958D-01 + MO Center= 1.0D-09, -1.5D-08, -4.0D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.148031 1 O s 3 -1.523912 1 O s + 14 -1.426542 1 O pz 21 -1.015221 1 O dxx + 39 -0.988580 2 H s 45 -0.988580 3 H s + 24 -0.983028 1 O dyy 38 -0.967636 2 H s + 44 -0.967636 3 H s 4 0.956870 1 O s + + Vector 14 Occ=0.000000D+00 E= 1.166142D+00 + MO Center= -1.3D-11, 8.8D-12, -1.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.907153 1 O s 38 -0.578416 2 H s + 44 -0.578416 3 H s 14 -0.572712 1 O pz + 26 -0.523517 1 O dzz 24 0.347904 1 O dyy + 41 0.305180 2 H py 42 0.304426 2 H pz + 47 -0.305180 3 H py 48 0.304426 3 H pz + + Vector 15 Occ=0.000000D+00 E= 1.196585D+00 + MO Center= 4.5D-11, -1.8D-10, -2.0D-01, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.944354 1 O dxy 40 0.423859 2 H px + 46 -0.423859 3 H px 31 0.035540 1 O fxyz + + Vector 16 Occ=0.000000D+00 E= 1.300550D+00 + MO Center= 1.0D-11, 7.7D-11, -6.9D-02, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.161368 1 O dxz 40 -0.380983 2 H px + 46 -0.380983 3 H px 12 0.227941 1 O px + 6 0.111802 1 O px 30 0.057111 1 O fxyy + + Vector 17 Occ=0.000000D+00 E= 1.538234D+00 + MO Center= -2.2D-11, -1.6D-09, -1.7D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 2.239843 2 H s 44 -2.239843 3 H s + 25 2.156007 1 O dyz 10 -1.271088 1 O py + 13 -0.815936 1 O py 39 -0.601001 2 H s + 45 0.601001 3 H s 42 0.436375 2 H pz + 48 -0.436375 3 H pz 37 -0.369099 2 H s + + Vector 18 Occ=0.000000D+00 E= 1.638636D+00 + MO Center= 6.9D-10, 1.5D-09, -2.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 2.222235 2 H s 44 2.222235 3 H s + 5 -1.541219 1 O s 24 -1.467258 1 O dyy + 4 1.146290 1 O s 11 0.988365 1 O pz + 26 -0.972414 1 O dzz 14 0.814555 1 O pz + 3 -0.611127 1 O s 21 0.452567 1 O dxx + + Vector 19 Occ=0.000000D+00 E= 1.752540D+00 + MO Center= 3.1D-12, -1.5D-10, -4.6D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.786805 1 O py 25 -0.753102 1 O dyz + 41 0.581780 2 H py 47 0.581780 3 H py + 13 -0.570521 1 O py 42 0.497264 2 H pz + 48 -0.497264 3 H pz 38 -0.488954 2 H s + 44 0.488954 3 H s 39 0.456940 2 H s + + Vector 20 Occ=0.000000D+00 E= 1.860602D+00 + MO Center= 9.9D-11, 6.1D-10, -1.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.525059 1 O pz 21 -1.304772 1 O dxx + 38 1.308923 2 H s 44 1.308923 3 H s + 4 1.266728 1 O s 3 -1.111887 1 O s + 24 -1.101368 1 O dyy 5 0.955831 1 O s + 26 -0.840584 1 O dzz 8 -0.709316 1 O pz + + Vector 21 Occ=0.000000D+00 E= 1.960708D+00 + MO Center= -7.8D-09, -6.9D-11, 1.6D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.967683 1 O px 23 0.975044 1 O dxz + 12 -0.876044 1 O px 6 -0.805977 1 O px + 32 -0.619947 1 O fxzz 27 -0.603065 1 O fxxx + 30 -0.586119 1 O fxyy 40 0.394787 2 H px + 46 0.394787 3 H px + + Vector 22 Occ=0.000000D+00 E= 2.080984D+00 + MO Center= -2.5D-10, 2.0D-08, 1.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.480407 1 O py 13 -1.271147 1 O py + 38 -1.097583 2 H s 44 1.097583 3 H s + 39 0.992188 2 H s 45 -0.992188 3 H s + 7 -0.899871 1 O py 28 -0.880801 1 O fxxy + 33 -0.742800 1 O fyyy 35 -0.648395 1 O fyzz + + Vector 23 Occ=0.000000D+00 E= 2.105714D+00 + MO Center= 3.0D-10, 7.4D-10, -1.3D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.853554 1 O dxy 40 -0.753525 2 H px + 46 0.753525 3 H px + + Vector 24 Occ=0.000000D+00 E= 2.131174D+00 + MO Center= 3.0D-09, -1.9D-08, 4.0D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.614813 1 O s 3 -2.817978 1 O s + 26 -2.692353 1 O dzz 21 -2.508794 1 O dxx + 24 -2.269599 1 O dyy 5 1.299111 1 O s + 11 -1.099956 1 O pz 38 0.882202 2 H s + 44 0.882203 3 H s 34 0.682620 1 O fyyz + + Vector 25 Occ=0.000000D+00 E= 2.203928D+00 + MO Center= 1.5D-09, -6.2D-10, -2.7D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.083991 1 O px 23 -1.267677 1 O dxz + 40 -0.729896 2 H px 46 -0.729896 3 H px + 6 -0.647481 1 O px 30 -0.606912 1 O fxyy + 27 -0.547870 1 O fxxx 32 -0.549835 1 O fxzz + 12 -0.341355 1 O px + + Vector 26 Occ=0.000000D+00 E= 2.372638D+00 + MO Center= 2.1D-09, 4.7D-09, -3.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 9.060285 1 O s 3 -3.808398 1 O s + 5 3.273038 1 O s 21 -3.237644 1 O dxx + 26 -2.786638 1 O dzz 24 -2.659004 1 O dyy + 38 -1.715016 2 H s 44 -1.715016 3 H s + 14 -1.037807 1 O pz 41 0.717789 2 H py + + Vector 27 Occ=0.000000D+00 E= 2.411664D+00 + MO Center= 3.4D-12, -5.2D-09, -4.1D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.841507 2 H s 44 -1.841507 3 H s + 41 -1.067228 2 H py 47 -1.067228 3 H py + 25 1.034429 1 O dyz 42 0.772676 2 H pz + 48 -0.772676 3 H pz 13 -0.739032 1 O py + 35 -0.578534 1 O fyzz 10 -0.502781 1 O py + + Vector 28 Occ=0.000000D+00 E= 2.474041D+00 + MO Center= 1.4D-10, -4.2D-10, -1.9D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.490965 1 O dyy 11 0.956324 1 O pz + 4 -0.873861 1 O s 42 -0.793504 2 H pz + 48 -0.793504 3 H pz 5 -0.693244 1 O s + 26 -0.651849 1 O dzz 3 0.507037 1 O s + 21 0.505021 1 O dxx 41 -0.459671 2 H py + + Vector 29 Occ=0.000000D+00 E= 3.354882D+00 + MO Center= -1.0D-11, -5.3D-11, -3.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 3.222008 1 O pz 4 2.889424 1 O s + 24 -2.900775 1 O dyy 26 -2.467536 1 O dzz + 3 -2.315728 1 O s 38 1.943963 2 H s + 44 1.943963 3 H s 41 -1.388856 2 H py + 47 1.388856 3 H py 21 -0.951799 1 O dxx + + Vector 30 Occ=0.000000D+00 E= 3.725784D+00 + MO Center= 3.8D-11, 6.5D-11, -1.6D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 4.121395 1 O py 25 -3.287183 1 O dyz + 38 -1.636863 2 H s 44 1.636863 3 H s + 37 -1.065524 2 H s 43 1.065524 3 H s + 41 1.042022 2 H py 47 1.042022 3 H py + 35 -0.989943 1 O fyzz 42 -0.960955 2 H pz + + Vector 31 Occ=0.000000D+00 E= 5.113851D+00 + MO Center= -7.8D-11, -1.3D-11, 1.3D-01, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 2.240392 1 O fxzz 30 -1.504673 1 O fxyy + 27 -0.267861 1 O fxxx 23 0.059946 1 O dxz + + Vector 32 Occ=0.000000D+00 E= 5.216008D+00 + MO Center= 2.7D-11, -3.4D-12, 7.3D-02, r^2= 4.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 2.046602 1 O fxxz 36 -1.016907 1 O fzzz + 34 0.493010 1 O fyyz 5 0.193620 1 O s + 38 -0.173727 2 H s 44 -0.173727 3 H s + 41 0.164146 2 H py 47 -0.164146 3 H py + 20 0.159735 1 O dzz 14 -0.138889 1 O pz + + Vector 33 Occ=0.000000D+00 E= 5.371949D+00 + MO Center= -8.7D-11, 5.2D-10, 7.7D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 2.361963 1 O fxyy 32 1.374903 1 O fxzz + 27 -0.526618 1 O fxxx 9 -0.398398 1 O px + 17 -0.303310 1 O dxz 40 -0.248957 2 H px + 46 -0.248957 3 H px 6 -0.223887 1 O px + 12 0.183975 1 O px 23 -0.118381 1 O dxz + + Vector 34 Occ=0.000000D+00 E= 5.414745D+00 + MO Center= -1.3D-10, -4.3D-10, 4.2D-02, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 3.945658 1 O fxyz 16 -0.462293 1 O dxy + 40 0.262762 2 H px 46 -0.262762 3 H px + 22 -0.127818 1 O dxy + + Vector 35 Occ=0.000000D+00 E= 5.459498D+00 + MO Center= 5.2D-11, 7.1D-12, 1.1D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.555394 1 O fyzz 33 -1.241910 1 O fyyy + 28 1.176734 1 O fxxy 25 0.398193 1 O dyz + 42 0.361490 2 H pz 48 -0.361490 3 H pz + 38 0.304160 2 H s 44 -0.304160 3 H s + 10 -0.273379 1 O py 13 -0.231376 1 O py + + Vector 36 Occ=0.000000D+00 E= 5.673551D+00 + MO Center= -4.1D-11, 9.7D-11, 1.2D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.667318 1 O s 11 2.587895 1 O pz + 29 -2.231875 1 O fxxz 36 -1.947614 1 O fzzz + 34 -1.846858 1 O fyyz 3 -1.379669 1 O s + 21 -0.795084 1 O dxx 26 -0.760403 1 O dzz + 24 -0.685163 1 O dyy 8 0.676387 1 O pz + + Vector 37 Occ=0.000000D+00 E= 5.679349D+00 + MO Center= -3.2D-10, 3.0D-11, 1.4D-01, r^2= 6.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 2.563510 1 O px 27 -2.156524 1 O fxxx + 32 -1.686104 1 O fxzz 30 -1.389386 1 O fxyy + 6 0.661876 1 O px 12 -0.524667 1 O px + 17 -0.176501 1 O dxz 40 -0.104131 2 H px + 46 -0.104131 3 H px 23 -0.033029 1 O dxz + + Vector 38 Occ=0.000000D+00 E= 5.769515D+00 + MO Center= -8.6D-11, 5.9D-11, 1.5D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.116232 1 O py 28 -2.613372 1 O fxxy + 35 -2.043511 1 O fyzz 33 -1.893722 1 O fyyy + 13 -0.921109 1 O py 7 0.581948 1 O py + 39 0.486929 2 H s 45 -0.486929 3 H s + 19 -0.275050 1 O dyz 38 -0.183777 2 H s + + Vector 39 Occ=0.000000D+00 E= 6.035206D+00 + MO Center= -2.9D-11, 2.9D-10, -7.5D-02, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.716690 1 O fyzz 28 -1.361390 1 O fxxy + 10 1.323971 1 O py 19 -1.238332 1 O dyz + 25 -0.919036 1 O dyz 37 -0.639083 2 H s + 43 0.639083 3 H s 41 0.625571 2 H py + 47 0.625571 3 H py 38 -0.550892 2 H s + + Vector 40 Occ=0.000000D+00 E= 6.217830D+00 + MO Center= 1.1D-10, -1.8D-10, 2.7D-03, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 8.014445 1 O s 3 -3.934564 1 O s + 24 -1.758718 1 O dyy 26 -1.641194 1 O dzz + 21 -1.549084 1 O dxx 34 -1.438347 1 O fyyz + 15 -1.002453 1 O dxx 11 -0.835282 1 O pz + 29 0.717668 1 O fxxz 18 0.607181 1 O dyy + + Vector 41 Occ=0.000000D+00 E= 6.312657D+00 + MO Center= -4.1D-10, -1.6D-10, 1.4D-01, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 36.998841 1 O s 3 -19.406263 1 O s + 21 -10.030620 1 O dxx 26 -10.026075 1 O dzz + 24 -9.840164 1 O dyy 18 -0.902010 1 O dyy + 5 0.757360 1 O s 20 -0.565891 1 O dzz + 15 -0.468180 1 O dxx 34 0.339947 1 O fyyz + + Vector 42 Occ=0.000000D+00 E= 6.335191D+00 + MO Center= 7.2D-10, 1.2D-10, 1.2D-01, r^2= 3.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.008110 1 O dxz 23 -1.217288 1 O dxz + 27 -0.355551 1 O fxxx 9 0.297499 1 O px + 30 0.277679 1 O fxyy 40 -0.184912 2 H px + 46 -0.184912 3 H px 32 0.085457 1 O fxzz + + Vector 43 Occ=0.000000D+00 E= 6.390551D+00 + MO Center= 1.6D-10, -2.1D-10, 1.6D-01, r^2= 3.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.997365 1 O dxy 22 -1.321858 1 O dxy + 31 1.174958 1 O fxyz 40 0.223410 2 H px + 46 -0.223410 3 H px + + Vector 44 Occ=0.000000D+00 E= 6.455742D+00 + MO Center= 1.6D-11, 2.8D-12, 1.1D-01, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.109677 1 O s 3 -1.535748 1 O s + 20 -1.226248 1 O dzz 21 -1.143449 1 O dxx + 24 -1.050594 1 O dyy 11 -0.761926 1 O pz + 29 0.727876 1 O fxxz 18 0.580078 1 O dyy + 15 0.487611 1 O dxx 38 -0.448120 2 H s + + Vector 45 Occ=0.000000D+00 E= 6.916175D+00 + MO Center= 2.4D-11, -1.6D-10, 1.1D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.757133 1 O s 24 -2.662408 1 O dyy + 34 2.410775 1 O fyyz 3 -1.861429 1 O s + 11 1.840169 1 O pz 26 -1.547240 1 O dzz + 29 -1.305884 1 O fxxz 38 1.238116 2 H s + 44 1.238116 3 H s 37 0.843125 2 H s + + Vector 46 Occ=0.000000D+00 E= 7.076137D+00 + MO Center= 4.8D-12, 7.1D-11, 7.6D-02, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.433662 1 O dyz 10 -2.842190 1 O py + 28 2.074250 1 O fxxy 19 -1.740558 1 O dyz + 38 1.271668 2 H s 44 -1.271668 3 H s + 35 -1.050595 1 O fyzz 37 0.945669 2 H s + 43 -0.945669 3 H s 41 -0.708455 2 H py + + Vector 47 Occ=0.000000D+00 E= 1.645043D+01 + MO Center= 7.6D-11, -6.2D-11, 1.2D-01, r^2= 3.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 14.136052 1 O s 21 -4.124223 1 O dxx + 24 -4.068847 1 O dyy 26 -4.082552 1 O dzz + 15 -3.182501 1 O dxx 18 -3.182344 1 O dyy + 20 -3.185090 1 O dzz 2 -1.855576 1 O s + 5 0.598285 1 O s 1 -0.229877 1 O s + + Vector 48 Occ=0.000000D+00 E= 7.166336D+01 + MO Center= 1.3D-11, -1.1D-11, 1.2D-01, r^2= 7.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 10.502785 1 O s 4 -4.908784 1 O s + 2 -4.129684 1 O s 15 -2.633979 1 O dxx + 18 -2.634566 1 O dyy 20 -2.635217 1 O dzz + 1 1.705781 1 O s 24 0.729143 1 O dyy + 5 0.721755 1 O s 26 0.725335 1 O dzz + + + --------------------------------------------- + Total Density - Mulliken Population Analysis + --------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.63 0.79 1.17 0.60 0.92 0.34 1.90 1.83 1.03 0.02 -0.01 0.04 + 2 H 1 0.68 0.26 0.34 0.04 0.05 + 3 H 1 0.68 0.26 0.34 0.04 0.05 + + ------------------------------------------- + Total Density - Lowdin Population Analysis + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.53 0.87 1.05 0.34 0.34 0.22 1.51 1.45 1.07 0.43 0.41 0.83 + 2 H 1 0.74 0.24 0.29 0.09 0.12 + 3 H 1 0.74 0.24 0.29 0.09 0.12 + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09926001 + + moments of inertia (a.u.) + ------------------ + 6.466143128578 0.000000000000 0.000000000000 + 0.000000000000 2.273055851485 0.000000000000 + 0.000000000000 0.000000000000 4.193087277093 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.821865 -0.410935 -0.410935 0.000004 + + 2 2 0 0 -5.620452 -2.810226 -2.810226 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -3.221214 -3.690872 -3.690872 4.160531 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.648373 -3.340039 -3.340039 2.031704 + + + Task times cpu: 1.0s wall: 1.0s + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +heap block 'gridpts', handle 92, address 0x55ce94f08e80: + type of elements: double precision + number of elements: 33554432 + address of client space: 0x55ce94f08f00 + index for client space: 12060855 + total number of bytes: 268435592 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 1 0 + maximum number of blocks 21 58 + current total bytes 268435592 0 + maximum total bytes 270720400 22511928 + maximum total K-bytes 270721 22512 + maximum total M-bytes 271 23 + + + NWChem Input Module + ------------------- + + + + + 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, A. Woods, + 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, E. 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: 1.0s wall: 1.0s diff --git a/regressionfiles.yaml b/regressionfiles.yaml index eb26f71..8e4cdd3 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -612,6 +612,7 @@ regressions: tests: - GaussianPolarTest - loc_entry: NWChem/NWChem6.8/526.out + - loc_entry: NWChem/NWChem7.2/1518.out - loc_entry: ORCA/ORCA2.6/dvb_gopt.out - loc_entry: ORCA/ORCA2.6/dvb_ir.out - loc_entry: ORCA/ORCA2.6/dvb_raman.out