From a0b7a0f382e1ef3d1a014aef4e76c8cd7b6f5c71 Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Wed, 15 Aug 2012 21:06:55 +0000 Subject: [PATCH] hse test case --- QA/tests/h2o-hse/h2o-hse.nw | 41 + QA/tests/h2o-hse/h2o-hse.out | 1397 ++++++++++++++++++++++++++++++++++ 2 files changed, 1438 insertions(+) create mode 100644 QA/tests/h2o-hse/h2o-hse.nw create mode 100644 QA/tests/h2o-hse/h2o-hse.out diff --git a/QA/tests/h2o-hse/h2o-hse.nw b/QA/tests/h2o-hse/h2o-hse.nw new file mode 100644 index 0000000000..dd447a10a6 --- /dev/null +++ b/QA/tests/h2o-hse/h2o-hse.nw @@ -0,0 +1,41 @@ +echo +start h2o-hse + +geometry units angstrom +O 0.00000000 0.00000000 0.11726921 +H 0.75698224 0.00000000 -0.46907685 +H -0.75698224 0.00000000 -0.46907685 +end + +basis spherical + * library aug-cc-pvdz +end + +# HSE03 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE) +# gamma(HF-SR) = gamma(PBE-SR) +dft + xc hse03 + iterations 100 + direct +end +task dft energy + +# HSE06 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE) +# gamma(HF-SR) = gamma(PBE-SR) +dft + xc xpbe96 1.0 xcampbe96 -0.25 cpbe96 1.0 srhfexch 0.25 + cam 0.33 cam_alpha 0.0 cam_beta 1.0 + iterations 100 + direct +end +task dft energy + +# HSE06 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE) +# gamma(HF-SR) = gamma(PBE-SR) +dft + xc xpbe96 1.0 xcampbe96 -0.25 cpbe96 1.0 srhfexch 0.25 + cam 0.11 cam_alpha 0.0 cam_beta 1.0 + iterations 100 + direct +end +task dft energy diff --git a/QA/tests/h2o-hse/h2o-hse.out b/QA/tests/h2o-hse/h2o-hse.out new file mode 100644 index 0000000000..b6526eb0c7 --- /dev/null +++ b/QA/tests/h2o-hse/h2o-hse.out @@ -0,0 +1,1397 @@ + argument 1 = h2o-hse.nw + + + +============================== echo of input deck ============================== +echo +start h2o-hse + +geometry units angstrom +O 0.00000000 0.00000000 0.11726921 +H 0.75698224 0.00000000 -0.46907685 +H -0.75698224 0.00000000 -0.46907685 +end + +basis spherical + * library aug-cc-pvdz +end + +# HSE03 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE) +# gamma(HF-SR) = gamma(PBE-SR) +dft + xc hse03 + iterations 100 + direct +end +task dft energy + +# HSE06 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE) +# gamma(HF-SR) = gamma(PBE-SR) +dft + xc xpbe96 1.0 xcampbe96 -0.25 cpbe96 1.0 srhfexch 0.25 + cam 0.33 cam_alpha 0.0 cam_beta 1.0 + iterations 100 + direct +end +task dft energy + +# HSE06 functional: 0.25*Ex(HF-SR) - 0.25*Ex(PBE-SR) + Ex(PBE) + Ec(PBE) +# gamma(HF-SR) = gamma(PBE-SR) +dft + xc xpbe96 1.0 xcampbe96 -0.25 cpbe96 1.0 srhfexch 0.25 + cam 0.11 cam_alpha 0.0 cam_beta 1.0 + iterations 100 + direct +end +task dft energy +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.1.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2010 + 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 = orion + program = ../../../bin/LINUX64/nwchem + date = Wed Aug 15 14:05:13 2012 + + compiled = Wed_Aug_15_11:53:41_2012 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + nwchem revision = 22602:22720M + ga revision = 10024 + input = h2o-hse.nw + prefix = h2o-hse. + data base = ./h2o-hse.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C2V symmetry detected + + ------ + auto-z + ------ + + + 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 0.11726921 + 2 H 1.0000 0.75698224 0.00000000 -0.46907685 + 3 H 1.0000 -0.75698224 0.00000000 -0.46907685 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1920946687 + + 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 0.95751 + 2 Stretch 1 3 0.95751 + 3 Bend 2 1 3 104.47845 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.11726921 + H 0.75698224 0.00000000 -0.46907685 + H -0.75698224 0.00000000 -0.46907685 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.80943 | 0.95751 + 3 H | 1 O | 1.80943 | 0.95751 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.48 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvdz on all atoms + + + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.17200000E+04 0.000710 + 1 S 1.75900000E+03 0.005470 + 1 S 4.00800000E+02 0.027837 + 1 S 1.13700000E+02 0.104800 + 1 S 3.70300000E+01 0.283062 + 1 S 1.32700000E+01 0.448719 + 1 S 5.02500000E+00 0.270952 + 1 S 1.01300000E+00 0.015458 + + 2 S 1.17200000E+04 -0.000160 + 2 S 1.75900000E+03 -0.001263 + 2 S 4.00800000E+02 -0.006267 + 2 S 1.13700000E+02 -0.025716 + 2 S 3.70300000E+01 -0.070924 + 2 S 1.32700000E+01 -0.165411 + 2 S 5.02500000E+00 -0.116955 + 2 S 1.01300000E+00 0.557368 + + 3 S 3.02300000E-01 1.000000 + + 4 S 7.89600000E-02 1.000000 + + 5 P 1.77000000E+01 0.043018 + 5 P 3.85400000E+00 0.228913 + 5 P 1.04600000E+00 0.508728 + + 6 P 2.75300000E-01 1.000000 + + 7 P 6.85600000E-02 1.000000 + + 8 D 1.18500000E+00 1.000000 + + 9 D 3.32000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 S 2.97400000E-02 1.000000 + + 4 P 7.27000000E-01 1.000000 + + 5 P 1.41000000E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O aug-cc-pvdz 9 23 4s3p2d + H aug-cc-pvdz 5 9 3s2p + + + int_init: cando_txs set to always be F + 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: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 41 + 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 + -------------- + HSE03 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + 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 9.0 434 + H 0.35 45 11.0 434 + 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 100 iters 100 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: -75.76548395 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.929554 + 1-e energy = -121.647436 + 2-e energy = 36.525787 + HOMO = -0.482989 + LUMO = 0.012026 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 b1 12 b1 13 a1 14 a2 15 a1 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Grid_pts file = ./h2o-hse.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 53246 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.05 13045132 + Stack Space remaining (MW): 13.11 13106869 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3490530309 -8.55D+01 1.78D-02 3.68D-01 0.2 + d= 0,ls=0.0,diis 2 -76.3069469968 4.21D-02 9.56D-03 8.34D-01 0.4 + d= 0,ls=0.0,diis 3 -76.3867694804 -7.98D-02 1.14D-03 1.32D-02 0.5 + d= 0,ls=0.0,diis 4 -76.3880105302 -1.24D-03 1.27D-04 1.83D-04 0.6 + d= 0,ls=0.0,diis 5 -76.3880283955 -1.79D-05 7.11D-06 1.95D-07 0.7 + d= 0,ls=0.0,diis 6 -76.3880284129 -1.75D-08 1.29D-06 8.12D-09 0.8 + + + Total DFT energy = -76.388028412936 + One electron energy = -122.953231834186 + Coulomb energy = 46.645234780189 + Exchange-Corr. energy = -9.272126027596 + Nuclear repulsion energy = 9.192094668657 + + Numeric. integr. density = 9.999999253329 + + Total iterative time = 0.7s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.918943D+01 Symmetry=a1 + MO Center= -8.6D-19, -3.0D-19, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004051 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.003108D+00 Symmetry=a1 + MO Center= 1.1D-16, -6.9D-17, -7.8D-02, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.448033 1 O s 3 0.360075 1 O s + 24 0.216486 2 H s 33 0.216486 3 H s + + Vector 3 Occ=2.000000D+00 E=-5.131206D-01 Symmetry=b1 + MO Center= -2.3D-16, -9.4D-17, -9.5D-02, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.512438 1 O px 24 0.364526 2 H s + 33 -0.364526 3 H s 8 0.153854 1 O px + + Vector 4 Occ=2.000000D+00 E=-3.720382D-01 Symmetry=a1 + MO Center= -5.0D-16, -2.1D-16, 1.8D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.550473 1 O pz 3 0.337274 1 O s + 10 0.296574 1 O pz 24 -0.212396 2 H s + 33 -0.212396 3 H s 2 0.167071 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.933974D-01 Symmetry=b2 + MO Center= 4.3D-19, -6.2D-17, 7.3D-02, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.631847 1 O py 9 0.424116 1 O py + + Vector 6 Occ=0.000000D+00 E=-2.916628D-02 Symmetry=a1 + MO Center= -4.6D-15, 5.2D-17, -7.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.513958 2 H s 35 0.513958 3 H s + 4 -0.349737 1 O s 3 -0.254070 1 O s + 25 0.226540 2 H s 34 0.226540 3 H s + 7 0.150037 1 O pz + + Vector 7 Occ=0.000000D+00 E= 2.223513D-02 Symmetry=b1 + MO Center= 5.4D-15, 2.6D-31, -7.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.320516 2 H s 35 -2.320516 3 H s + 11 -0.431317 1 O px 25 0.383142 2 H s + 34 -0.383142 3 H s 5 -0.171281 1 O px + 8 -0.172065 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.639703D-02 Symmetry=a1 + MO Center= -8.0D-16, 2.1D-32, 4.2D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.194751 1 O s 13 -1.453764 1 O pz + 25 -1.111968 2 H s 34 -1.111968 3 H s + 26 -0.775482 2 H s 35 -0.775482 3 H s + 30 0.272073 2 H px 39 -0.272073 3 H px + 7 0.245553 1 O pz 3 0.228184 1 O s + + Vector 9 Occ=0.000000D+00 E= 1.118800D-01 Symmetry=b2 + MO Center= -5.7D-37, 2.2D-17, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.292650 1 O py 9 -0.273187 1 O py + 6 -0.238175 1 O py 31 -0.156999 2 H py + 40 -0.156999 3 H py + + Vector 10 Occ=0.000000D+00 E= 1.254075D-01 Symmetry=a1 + MO Center= -2.4D-14, -1.0D-16, -3.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.464364 1 O s 13 0.820903 1 O pz + 26 -0.641150 2 H s 35 -0.641150 3 H s + 30 0.313440 2 H px 39 -0.313440 3 H px + 32 -0.278327 2 H pz 41 -0.278327 3 H pz + 3 -0.226095 1 O s 25 0.213765 2 H s + + Vector 11 Occ=0.000000D+00 E= 1.449000D-01 Symmetry=b1 + MO Center= 2.6D-14, 1.7D-30, -7.9D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.491019 2 H s 35 -2.491019 3 H s + 11 -1.247603 1 O px 25 0.573028 2 H s + 34 -0.573028 3 H s 32 0.535915 2 H pz + 41 -0.535915 3 H pz 30 -0.497309 2 H px + 39 -0.497309 3 H px 5 0.340748 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.717655D-01 Symmetry=b1 + MO Center= -1.8D-15, -3.2D-32, 5.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.688582 1 O px 25 -2.224978 2 H s + 34 2.224978 3 H s 26 -1.899773 2 H s + 35 1.899773 3 H s 8 0.291760 1 O px + 24 -0.182283 2 H s 33 0.182283 3 H s + 30 0.152358 2 H px 39 0.152358 3 H px + + Vector 13 Occ=0.000000D+00 E= 2.144041D-01 Symmetry=a1 + MO Center= -2.0D-15, 3.0D-31, -1.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.675802 1 O s 25 -2.261727 2 H s + 34 -2.261727 3 H s 13 -0.587501 1 O pz + 32 -0.498895 2 H pz 41 -0.498895 3 H pz + 26 -0.404818 2 H s 35 -0.404818 3 H s + 30 -0.285305 2 H px 39 0.285305 3 H px + + Vector 14 Occ=0.000000D+00 E= 2.668160D-01 Symmetry=a2 + MO Center= 2.3D-33, -1.7D-18, -5.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.099623 2 H py 40 -1.099623 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.814704D-01 Symmetry=a1 + MO Center= 2.2D-15, 6.7D-16, -4.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.648228 1 O s 25 -2.352550 2 H s + 34 -2.352550 3 H s 13 -1.976692 1 O pz + 10 -0.685498 1 O pz 32 0.639985 2 H pz + 41 0.639985 3 H pz 30 0.393002 2 H px + 39 -0.393002 3 H px 26 -0.375768 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.095581D-01 Symmetry=b2 + MO Center= 2.4D-15, -6.8D-16, -3.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.276960 1 O py 31 -1.173628 2 H py + 40 -1.173628 3 H py 9 0.577151 1 O py + 6 0.165488 1 O py + + Vector 17 Occ=0.000000D+00 E= 4.305426D-01 Symmetry=b1 + MO Center= 8.5D-15, -1.5D-16, -3.8D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.279473 1 O px 30 -2.011598 2 H px + 39 -2.011598 3 H px 32 -1.186923 2 H pz + 41 1.186923 3 H pz 26 -1.035727 2 H s + 35 1.035727 3 H s 25 0.723896 2 H s + 34 -0.723896 3 H s 8 0.235299 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.930711D-01 Symmetry=a1 + MO Center= -4.1D-13, -2.3D-16, -6.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.324629 1 O s 25 -2.896893 2 H s + 34 -2.896893 3 H s 3 2.474279 1 O s + 30 1.303419 2 H px 39 -1.303419 3 H px + 32 -1.146105 2 H pz 41 -1.146105 3 H pz + 26 -0.602677 2 H s 35 -0.602677 3 H s + + Vector 19 Occ=0.000000D+00 E= 5.145795D-01 Symmetry=b1 + MO Center= 4.2D-13, 5.7D-29, -4.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 6.980455 2 H s 34 -6.980455 3 H s + 30 -3.085217 2 H px 39 -3.085217 3 H px + 11 -1.892739 1 O px 32 1.498875 2 H pz + 41 -1.498875 3 H pz 26 1.435031 2 H s + 35 -1.435031 3 H s 8 -1.369750 1 O px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09760123 + + moments of inertia (a.u.) + ------------------ + 2.197735387303 0.000000000000 0.000000000000 + 0.000000000000 6.322357589609 0.000000000000 + 0.000000000000 0.000000000000 4.124622202307 + + 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 -0.724553 -0.362277 -0.362277 0.000000 + + 2 2 0 0 -3.339760 -3.716179 -3.716179 4.092598 + 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 -5.758564 -2.879282 -2.879282 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.789317 -3.376849 -3.376849 1.964381 + + + Task times cpu: 0.8s wall: 1.6s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + int_init: cando_txs set to always be F + 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: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 41 + 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 + -------------- + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.33 + Short-Range HF : T + + 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 9.0 434 + H 0.35 45 11.0 434 + 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 100 iters 100 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 a1 9 b2 10 a1 + 11 b1 12 b1 13 a1 14 a2 15 a1 + + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 + + Grid_pts file = ./h2o-hse.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 53246 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.05 13045132 + Stack Space remaining (MW): 13.11 13106869 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3880284138 -8.56D+01 5.86D-08 4.69D-12 1.0 + d= 0,ls=0.0,diis 2 -76.3880284138 0.00D+00 3.00D-08 8.22D-12 1.1 + + + Total DFT energy = -76.388028413784 + One electron energy = -122.953432691150 + Coulomb energy = 46.645462156043 + Exchange-Corr. energy = -9.272152547334 + Nuclear repulsion energy = 9.192094668657 + + Numeric. integr. density = 9.999999253287 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.918943D+01 Symmetry=a1 + MO Center= -1.6D-17, 1.3D-19, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004051 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.003109D+00 Symmetry=a1 + MO Center= -6.7D-18, -1.0D-32, -7.8D-02, r^2= 4.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.448033 1 O s 3 0.360075 1 O s + 24 0.216486 2 H s 33 0.216486 3 H s + + Vector 3 Occ=2.000000D+00 E=-5.131212D-01 Symmetry=b1 + MO Center= -2.2D-16, -1.5D-16, -9.5D-02, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.512438 1 O px 24 0.364527 2 H s + 33 -0.364527 3 H s 8 0.153854 1 O px + + Vector 4 Occ=2.000000D+00 E=-3.720387D-01 Symmetry=a1 + MO Center= -5.7D-16, -1.0D-16, 1.8D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.550473 1 O pz 3 0.337274 1 O s + 10 0.296574 1 O pz 24 -0.212395 2 H s + 33 -0.212395 3 H s 2 0.167071 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.933980D-01 Symmetry=b2 + MO Center= -4.9D-17, 7.3D-17, 7.3D-02, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.631847 1 O py 9 0.424116 1 O py + + Vector 6 Occ=0.000000D+00 E=-2.916648D-02 Symmetry=a1 + MO Center= -8.3D-16, -8.1D-17, -7.6D-01, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.513957 2 H s 35 0.513957 3 H s + 4 -0.349737 1 O s 3 -0.254071 1 O s + 25 0.226541 2 H s 34 0.226541 3 H s + 7 0.150038 1 O pz + + Vector 7 Occ=0.000000D+00 E= 2.223501D-02 Symmetry=b1 + MO Center= -9.6D-15, 1.6D-17, -7.2D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -2.320515 2 H s 35 2.320515 3 H s + 11 0.431316 1 O px 25 -0.383141 2 H s + 34 0.383141 3 H s 5 0.171282 1 O px + 8 0.172065 1 O px + + Vector 8 Occ=0.000000D+00 E= 9.639686D-02 Symmetry=a1 + MO Center= 7.7D-15, 5.1D-18, 4.2D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.194753 1 O s 13 -1.453759 1 O pz + 25 -1.111965 2 H s 34 -1.111965 3 H s + 26 -0.775485 2 H s 35 -0.775485 3 H s + 30 0.272074 2 H px 39 -0.272074 3 H px + 7 0.245553 1 O pz 3 0.228183 1 O s + + Vector 9 Occ=0.000000D+00 E= 1.118799D-01 Symmetry=b2 + MO Center= 1.9D-38, -1.2D-17, 2.7D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.292650 1 O py 9 -0.273187 1 O py + 6 -0.238175 1 O py 31 -0.156998 2 H py + 40 -0.156998 3 H py + + Vector 10 Occ=0.000000D+00 E= 1.254074D-01 Symmetry=a1 + MO Center= 1.3D-15, -1.2D-18, -3.7D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.464343 1 O s 13 0.820911 1 O pz + 26 -0.641146 2 H s 35 -0.641146 3 H s + 30 0.313438 2 H px 39 -0.313438 3 H px + 32 -0.278326 2 H pz 41 -0.278326 3 H pz + 3 -0.226096 1 O s 25 0.213773 2 H s + + Vector 11 Occ=0.000000D+00 E= 1.448996D-01 Symmetry=b1 + MO Center= 1.3D-14, -6.0D-17, -7.9D-01, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.491010 2 H s 35 -2.491010 3 H s + 11 -1.247588 1 O px 25 0.573014 2 H s + 34 -0.573014 3 H s 32 0.535914 2 H pz + 41 -0.535914 3 H pz 30 -0.497307 2 H px + 39 -0.497307 3 H px 5 0.340749 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.717655D-01 Symmetry=b1 + MO Center= 1.9D-15, 3.6D-31, 5.2D-01, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.688588 1 O px 25 -2.224982 2 H s + 34 2.224982 3 H s 26 -1.899787 2 H s + 35 1.899787 3 H s 8 0.291759 1 O px + 24 -0.182282 2 H s 33 0.182282 3 H s + 30 0.152362 2 H px 39 0.152362 3 H px + + Vector 13 Occ=0.000000D+00 E= 2.144040D-01 Symmetry=a1 + MO Center= 5.1D-15, 1.8D-17, -1.5D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.675798 1 O s 25 -2.261724 2 H s + 34 -2.261724 3 H s 13 -0.587499 1 O pz + 32 -0.498895 2 H pz 41 -0.498895 3 H pz + 26 -0.404819 2 H s 35 -0.404819 3 H s + 30 -0.285305 2 H px 39 0.285305 3 H px + + Vector 14 Occ=0.000000D+00 E= 2.668159D-01 Symmetry=a2 + MO Center= -1.1D-16, -2.6D-17, -5.0D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.099623 2 H py 40 -1.099623 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.814701D-01 Symmetry=a1 + MO Center= -9.2D-16, -8.2D-17, -4.4D-02, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.648233 1 O s 25 -2.352552 2 H s + 34 -2.352552 3 H s 13 -1.976693 1 O pz + 10 -0.685498 1 O pz 32 0.639984 2 H pz + 41 0.639984 3 H pz 30 0.393003 2 H px + 39 -0.393003 3 H px 26 -0.375769 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.095578D-01 Symmetry=b2 + MO Center= 5.6D-17, -2.3D-18, -3.2D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.276960 1 O py 31 -1.173628 2 H py + 40 -1.173628 3 H py 9 0.577151 1 O py + 6 0.165488 1 O py + + Vector 17 Occ=0.000000D+00 E= 4.305425D-01 Symmetry=b1 + MO Center= 2.4D-15, -2.9D-18, -3.8D-01, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.279473 1 O px 30 -2.011598 2 H px + 39 -2.011598 3 H px 32 -1.186922 2 H pz + 41 1.186922 3 H pz 26 -1.035727 2 H s + 35 1.035727 3 H s 25 0.723897 2 H s + 34 -0.723897 3 H s 8 0.235299 1 O px + + Vector 18 Occ=0.000000D+00 E= 4.930708D-01 Symmetry=a1 + MO Center= 1.1D-15, 5.0D-17, -6.4D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.324627 1 O s 25 -2.896892 2 H s + 34 -2.896892 3 H s 3 2.474278 1 O s + 30 1.303419 2 H px 39 -1.303419 3 H px + 32 -1.146105 2 H pz 41 -1.146105 3 H pz + 26 -0.602677 2 H s 35 -0.602677 3 H s + + Vector 19 Occ=0.000000D+00 E= 5.145792D-01 Symmetry=b1 + MO Center= 9.7D-15, 9.3D-18, -4.7D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -6.980447 2 H s 34 6.980447 3 H s + 30 3.085215 2 H px 39 3.085215 3 H px + 11 1.892736 1 O px 32 -1.498875 2 H pz + 41 1.498875 3 H pz 26 -1.435031 2 H s + 35 1.435031 3 H s 8 1.369748 1 O px + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09760123 + + moments of inertia (a.u.) + ------------------ + 2.197735387303 0.000000000000 0.000000000000 + 0.000000000000 6.322357589609 0.000000000000 + 0.000000000000 0.000000000000 4.124622202307 + + 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 -0.724552 -0.362276 -0.362276 0.000000 + + 2 2 0 0 -3.339757 -3.716177 -3.716177 4.092598 + 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 -5.758561 -2.879280 -2.879280 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.789314 -3.376847 -3.376847 1.964381 + + + Task times cpu: 0.3s wall: 0.8s + + + NWChem Input Module + ------------------- + + + pbe96 is a nonlocal functional; adding pw91lda local functional. + + NWChem DFT Module + ----------------- + + + int_init: cando_txs set to always be F + 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: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 41 + 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 + -------------- + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 1.000 + CAM-PBE96 Exchange Functional -0.250 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Range-Separation Parameters + --------------------------- + Alpha : 0.00 + Beta : 1.00 + Gamma : 0.11 + Short-Range HF : T + + 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 9.0 434 + H 0.35 45 11.0 434 + 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 100 iters 100 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 a1 9 b2 10 a1 + 11 b1 12 b1 13 a1 14 a2 15 a1 + + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 + + Grid_pts file = ./h2o-hse.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 5 Max. recs in file = 53246 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.05 13045132 + Stack Space remaining (MW): 13.11 13106869 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3804061769 -8.56D+01 3.61D-04 1.70D-04 1.2 + d= 0,ls=0.0,diis 2 -76.3804380930 -3.19D-05 5.18D-05 4.42D-06 1.3 + d= 0,ls=0.0,diis 3 -76.3804381660 -7.30D-08 2.50D-05 4.86D-06 1.4 + d= 0,ls=0.0,diis 4 -76.3804385986 -4.33D-07 5.53D-06 3.42D-07 1.5 + + + Total DFT energy = -76.380438598584 + One electron energy = -122.955715518397 + Coulomb energy = 46.647251885596 + Exchange-Corr. energy = -9.264069634439 + Nuclear repulsion energy = 9.192094668657 + + Numeric. integr. density = 9.999999254010 + + Total iterative time = 0.5s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.921672D+01 Symmetry=a1 + MO Center= 2.2D-17, 8.3D-21, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.004079 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.033896D+00 Symmetry=a1 + MO Center= -2.4D-15, -1.5D-17, -7.8D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.446568 1 O s 3 0.359649 1 O s + 24 0.215817 2 H s 33 0.215817 3 H s + + Vector 3 Occ=2.000000D+00 E=-5.378334D-01 Symmetry=b1 + MO Center= 2.7D-15, -1.1D-16, -9.4D-02, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.512680 1 O px 24 0.362693 2 H s + 33 -0.362693 3 H s 8 0.155891 1 O px + + Vector 4 Occ=2.000000D+00 E=-3.967192D-01 Symmetry=a1 + MO Center= 2.2D-18, 4.7D-31, 1.8D-01, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.551126 1 O pz 3 0.335517 1 O s + 10 0.298452 1 O pz 24 -0.211071 2 H s + 33 -0.211071 3 H s 2 0.166044 1 O s + + Vector 5 Occ=2.000000D+00 E=-3.184740D-01 Symmetry=b2 + MO Center= 4.3D-19, 3.1D-18, 7.3D-02, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.631759 1 O py 9 0.425254 1 O py + + Vector 6 Occ=0.000000D+00 E=-2.342484D-02 Symmetry=a1 + MO Center= -9.7D-15, 1.8D-18, -7.7D-01, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.548707 2 H s 35 0.548707 3 H s + 4 -0.429072 1 O s 3 -0.240030 1 O s + 25 0.224338 2 H s 34 0.224338 3 H s + + Vector 7 Occ=0.000000D+00 E= 2.506304D-02 Symmetry=b1 + MO Center= 9.9D-15, 3.0D-31, -7.2D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.397637 2 H s 35 -2.397637 3 H s + 11 -0.457019 1 O px 25 0.370256 2 H s + 34 -0.370256 3 H s 8 -0.161773 1 O px + 5 -0.156027 1 O px + + Vector 8 Occ=0.000000D+00 E= 1.017951D-01 Symmetry=a1 + MO Center= -2.7D-14, 2.8D-16, 4.2D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.317134 1 O s 13 -1.521940 1 O pz + 25 -1.196366 2 H s 34 -1.196366 3 H s + 26 -0.759193 2 H s 35 -0.759193 3 H s + 30 0.278117 2 H px 39 -0.278117 3 H px + 3 0.242814 1 O s 7 0.239298 1 O pz + + Vector 9 Occ=0.000000D+00 E= 1.178634D-01 Symmetry=b2 + MO Center= -2.5D-33, -1.7D-16, 2.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.314696 1 O py 9 -0.269341 1 O py + 6 -0.230821 1 O py 31 -0.175219 2 H py + 40 -0.175219 3 H py + + Vector 10 Occ=0.000000D+00 E= 1.325565D-01 Symmetry=a1 + MO Center= 3.1D-14, -1.3D-16, -3.4D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.628443 1 O s 13 0.783547 1 O pz + 26 -0.656028 2 H s 35 -0.656028 3 H s + 30 0.327177 2 H px 39 -0.327177 3 H px + 32 -0.305459 2 H pz 41 -0.305459 3 H pz + 3 -0.205270 1 O s 2 -0.186194 1 O s + + Vector 11 Occ=0.000000D+00 E= 1.544102D-01 Symmetry=b1 + MO Center= 3.6D-14, -1.2D-16, -7.7D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.649505 2 H s 35 -2.649505 3 H s + 11 -1.590563 1 O px 25 0.897926 2 H s + 34 -0.897926 3 H s 32 0.557238 2 H pz + 41 -0.557238 3 H pz 30 -0.537592 2 H px + 39 -0.537592 3 H px 5 0.332855 1 O px + + Vector 12 Occ=0.000000D+00 E= 1.780446D-01 Symmetry=b1 + MO Center= -6.4D-15, -9.1D-18, 5.0D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.548414 1 O px 25 -2.188559 2 H s + 34 2.188559 3 H s 26 -1.596795 2 H s + 35 1.596795 3 H s 8 0.312451 1 O px + 24 -0.190811 2 H s 33 0.190811 3 H s + + Vector 13 Occ=0.000000D+00 E= 2.234345D-01 Symmetry=a1 + MO Center= -2.3D-15, -2.4D-31, -1.6D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.671222 1 O s 25 -2.289937 2 H s + 34 -2.289937 3 H s 13 -0.594898 1 O pz + 32 -0.498115 2 H pz 41 -0.498115 3 H pz + 26 -0.389323 2 H s 35 -0.389323 3 H s + 30 -0.291586 2 H px 39 0.291586 3 H px + + Vector 14 Occ=0.000000D+00 E= 2.762430D-01 Symmetry=a2 + MO Center= 1.5D-32, -3.1D-17, -5.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.104667 2 H py 40 -1.104667 3 H py + + Vector 15 Occ=0.000000D+00 E= 2.912551D-01 Symmetry=a1 + MO Center= -3.2D-14, -2.6D-16, -7.3D-02, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.633128 1 O s 25 -2.356980 2 H s + 34 -2.356980 3 H s 13 -1.957226 1 O pz + 10 -0.697714 1 O pz 32 0.644713 2 H pz + 41 0.644713 3 H pz 30 0.392122 2 H px + 39 -0.392122 3 H px 26 -0.367276 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.196682D-01 Symmetry=b2 + MO Center= 2.3D-15, 1.3D-16, -3.4D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.261260 1 O py 31 -1.176537 2 H py + 40 -1.176537 3 H py 9 0.586875 1 O py + 6 0.166207 1 O py + + Vector 17 Occ=0.000000D+00 E= 4.388146D-01 Symmetry=b1 + MO Center= -3.2D-15, 6.9D-33, -3.9D-01, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.235114 1 O px 30 -2.058332 2 H px + 39 -2.058332 3 H px 32 -1.166579 2 H pz + 41 1.166579 3 H pz 26 -0.998554 2 H s + 35 0.998554 3 H s 25 0.828288 2 H s + 34 -0.828288 3 H s 8 0.219982 1 O px + + Vector 18 Occ=0.000000D+00 E= 5.048415D-01 Symmetry=a1 + MO Center= -6.7D-13, 3.4D-16, -6.3D-01, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.361411 1 O s 25 -2.942775 2 H s + 34 -2.942775 3 H s 3 2.503967 1 O s + 30 1.305332 2 H px 39 -1.305332 3 H px + 32 -1.147999 2 H pz 41 -1.147999 3 H pz + 26 -0.597615 2 H s 35 -0.597615 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09760123 + + moments of inertia (a.u.) + ------------------ + 2.197735387303 0.000000000000 0.000000000000 + 0.000000000000 6.322357589609 0.000000000000 + 0.000000000000 0.000000000000 4.124622202307 + + 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 -0.732469 -0.366235 -0.366235 0.000000 + + 2 2 0 0 -3.329199 -3.710899 -3.710899 4.092598 + 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 -5.755039 -2.877520 -2.877520 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.782196 -3.373288 -3.373288 1.964381 + + + Task times cpu: 0.5s wall: 1.1s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 374 374 4837 1750 940 0 0 0 +number of processes/call 1.62e+00 1.47e+00 1.68e+00 0.00e+00 0.00e+00 +bytes total: 8.92e+06 2.28e+06 4.01e+06 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 5.63e+06 1.00e+06 2.53e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 180344 bytes + +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 20 51 + current total bytes 0 0 + maximum total bytes 496552 22511264 + maximum total K-bytes 497 22512 + maximum total M-bytes 1 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, + J. Autschbach, F. Aquino, S. Hirata, M. T. Hackler, J. Mullin, P. Nichols, + R. Peverati, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, + J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, + 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. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. 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. Wong, Z. Zhang. + + Total times cpu: 1.5s wall: 4.7s