From 697125eb9104eb574deff7943d0a0ede12da3957 Mon Sep 17 00:00:00 2001 From: Niri Govind Date: Wed, 29 Feb 2012 21:29:36 +0000 Subject: [PATCH] new tests for fractional calculations --- QA/tests/carbon-frac/carbon-frac.nw | 89 + QA/tests/carbon-frac/carbon-frac.out | 2265 ++++++++++++++++++++++++++ 2 files changed, 2354 insertions(+) create mode 100644 QA/tests/carbon-frac/carbon-frac.nw create mode 100644 QA/tests/carbon-frac/carbon-frac.out diff --git a/QA/tests/carbon-frac/carbon-frac.nw b/QA/tests/carbon-frac/carbon-frac.nw new file mode 100644 index 0000000000..ab340aa083 --- /dev/null +++ b/QA/tests/carbon-frac/carbon-frac.nw @@ -0,0 +1,89 @@ +echo + +title "carbon-frac" + +start carbon-frac + +memory 128 mb + +geometry units angstrom nocenter +symmetry c1 + C 0.0 0.0 0.0 +end + +basis + * library 6-31G +end + +#This example will perform N=5.8 as a closed shell +dft + direct + xc pbe0 + fon partial 3 electrons 1.8 filled 2 +end +task dft energy + +#This example will perform N=9.4 as a closed shell and no averaging +set dft:avg_fon .false. +dft + direct + xc pbe0 + fon partial 3 electrons 1.8 filled 2 +end +task dft energy + +##This example will perform a N=7.5 calculation +dft + odft + direct + xc pbe0 + fon alpha partial 1 electrons 0.5 filled 3 + fon beta partial 1 electrons 0.0 filled 4 +end +task dft energy + +#This example will perform a N=7.5 calculation but the 0.5 electrons will be averaged over 2 partially occupied orbitals +dft + odft + direct + xc pbe0 + fon alpha partial 2 electrons 0.5 filled 3 + fon beta partial 1 electrons 0.0 filled 4 +end +task dft energy + +#This example will perform a N=8 calculation. The set directive turns off the averaging. +#This calculation will be performed with 7 filled orbitals and 2 x 0.5 alpha orbitals +#NOTE: Average occupation = true by default +set dft:avg_fon .false. +dft + odft + direct + xc pbe0 + fon alpha partial 2 electrons 0.5 filled 3 + fon beta partial 1 electrons 0.0 filled 4 +end +task dft energy + +#This example will perform a N=8 calculation. 3.5 alpha and 4.5 beta electrons +dft + odft + direct + xc pbe0 + fon alpha partial 1 electrons 0.5 filled 3 + fon beta partial 1 electrons 0.5 filled 4 +end +task dft energy + +#This example will perform N=6.5 using the following assignment +dft + odft + direct + xc pbe0 + fon alpha partial 1 electrons 1.0 filled 3 + fon beta partial 1 electrons 0.5 filled 2 +end +task dft energy + +# For debugging +#set dft:debugfon .true. diff --git a/QA/tests/carbon-frac/carbon-frac.out b/QA/tests/carbon-frac/carbon-frac.out new file mode 100644 index 0000000000..7d5b655259 --- /dev/null +++ b/QA/tests/carbon-frac/carbon-frac.out @@ -0,0 +1,2265 @@ + argument 1 = carbon-frac.nw + + + +============================== echo of input deck ============================== +echo + +title "carbon-frac" + +start carbon-frac + +memory 128 mb + +geometry units angstrom nocenter +symmetry c1 + C 0.0 0.0 0.0 +end + +basis + * library 6-31G +end + +#This example will perform N=5.8 as a closed shell +dft + direct + xc pbe0 + fon partial 3 electrons 1.8 filled 2 +end +task dft energy + +#This example will perform N=9.4 as a closed shell and no averaging +set dft:avg_fon .false. +dft + direct + xc pbe0 + fon partial 3 electrons 1.8 filled 2 +end +task dft energy + +##This example will perform a N=7.5 calculation +dft + odft + direct + xc pbe0 + fon alpha partial 1 electrons 0.5 filled 3 + fon beta partial 1 electrons 0.0 filled 4 +end +task dft energy + +#This example will perform a N=7.5 calculation but the 0.5 electrons will be averaged over 2 partially occupied orbitals +dft + odft + direct + xc pbe0 + fon alpha partial 2 electrons 0.5 filled 3 + fon beta partial 1 electrons 0.0 filled 4 +end +task dft energy + +#This example will perform a N=8 calculation. The set directive turns off the averaging. +#This calculation will be performed with 7 filled orbitals and 2 x 0.5 alpha orbitals +#NOTE: Average occupation = true by default +set dft:avg_fon .false. +dft + odft + direct + xc pbe0 + fon alpha partial 2 electrons 0.5 filled 3 + fon beta partial 1 electrons 0.0 filled 4 +end +task dft energy + +#This example will perform a N=8 calculation. 3.5 alpha and 4.5 beta electrons +dft + odft + direct + xc pbe0 + fon alpha partial 1 electrons 0.5 filled 3 + fon beta partial 1 electrons 0.5 filled 4 +end +task dft energy + +#This example will perform N=6.5 using the following assignment +dft + odft + direct + xc pbe0 + fon alpha partial 1 electrons 1.0 filled 3 + fon beta partial 1 electrons 0.5 filled 2 +end +task dft energy + +# For debugging +#set dft:debugfon .true. +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.1 + ------------------------------------------------------ + + + 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 Feb 29 13:25:54 2012 + + compiled = Wed_Feb_29_12:08:18_2012 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + input = carbon-frac.nw + prefix = carbon-frac. + data base = ./carbon-frac.db + status = startup + nproc = 4 + time left = -1s + + + + Memory information + ------------------ + + heap = 4194305 doubles = 32.0 Mbytes + stack = 4194305 doubles = 32.0 Mbytes + global = 8388608 doubles = 64.0 Mbytes (distinct from heap & stack) + total = 16777218 doubles = 128.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + carbon-frac + ----------- + + 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 C 6.0000 0.00000000 0.00000000 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + + + Effective nuclear repulsion energy (a.u.) 0.0000000000 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + + XYZ format geometry + ------------------- + 1 + geometry + C 0.00000000 0.00000000 0.00000000 + + library name resolved from: environment + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31G on all atoms + + + + NWChem DFT Module + ----------------- + + + carbon-frac + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 6-31G 5 9 3s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 9 + number of shells: 5 + 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. + --- ---------- --------- --------- --------- + C 0.70 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -37.66025415 + + Non-variational initial energy + ------------------------------ + + Total energy = -37.298070 + 1-e energy = -50.455020 + 2-e energy = 13.156950 + HOMO = -0.057689 + LUMO = -0.057689 + + Time after variat. SCF: 0.1 + FON applied + tr(P*S): 0.5800000E+01 + Time prior to 1st pass: 0.1 + FON applied + tr(P*S): 0.5800000E+01 + + Grid_pts file = ./carbon-frac.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 61950 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 4.16 4156447 + Stack Space remaining (MW): 4.19 4194155 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -37.6025154911 -3.76D+01 3.57D-02 5.00D-02 0.1 + FON applied + tr(P*S): 0.5800000E+01 + d= 0,ls=0.5,diis 2 -37.6195751875 -1.71D-02 9.81D-03 1.05D-02 0.1 + FON applied + tr(P*S): 0.5800000E+01 + d= 0,ls=0.5,diis 3 -37.6228827457 -3.31D-03 2.16D-03 5.88D-04 0.1 + FON applied + tr(P*S): 0.5800000E+01 + d= 0,ls=0.5,diis 4 -37.6230325058 -1.50D-04 1.01D-03 1.06D-04 0.1 + FON applied + tr(P*S): 0.5800000E+01 + d= 0,ls=0.5,diis 5 -37.6230646977 -3.22D-05 3.05D-04 1.01D-05 0.1 + FON applied + tr(P*S): 0.5800000E+01 + d= 0,ls=0.5,diis 6 -37.6230686874 -3.99D-06 1.05D-04 1.30D-06 0.2 + FON applied + tr(P*S): 0.5800000E+01 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.5,diis 7 -37.6230692912 -6.04D-07 3.85D-05 1.74D-07 0.2 + FON applied + tr(P*S): 0.5800000E+01 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.5,diis 8 -37.6230693854 -9.42D-08 1.44D-05 2.40D-08 0.2 + FON applied + tr(P*S): 0.5800000E+01 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.5,diis 9 -37.6230694003 -1.48D-08 5.63D-06 3.63D-09 0.2 + FON applied + tr(P*S): 0.5800000E+01 + + + Total DFT energy = -37.623069402712 + One electron energy = -49.815243913536 + Coulomb energy = 17.150460830055 + Exchange-Corr. energy = -4.958286319230 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 5.799999589951 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.048676D+01 + MO Center= 1.8D-17, -4.0D-17, -7.0D-17, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995426 1 C s + + Vector 2 Occ=2.000000D+00 E=-6.461714D-01 + MO Center= -1.6D-18, 1.1D-15, -3.4D-15, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.566772 1 C s 2 0.507574 1 C s + 1 -0.232493 1 C s + + Vector 3 Occ=6.000000D-01 E=-2.397768D-01 + MO Center= 1.8D-16, -2.5D-15, 2.0D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.494396 1 C py 5 -0.402738 1 C pz + 8 0.377223 1 C py 9 -0.307288 1 C pz + + Vector 4 Occ=6.000000D-01 E=-2.397768D-01 + MO Center= 9.7D-17, 4.4D-16, 5.3D-16, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.487164 1 C pz 4 0.403257 1 C py + 9 0.371751 1 C pz 8 0.307722 1 C py + + Vector 5 Occ=6.000000D-01 E=-2.397768D-01 + MO Center= 5.1D-16, -2.3D-17, -7.4D-17, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.631407 1 C px 7 0.481822 1 C px + + Vector 6 Occ=0.000000D+00 E= 4.798801D-01 + MO Center= -3.7D-15, 5.2D-14, -4.2D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.863115 1 C py 4 -0.801771 1 C py + 9 -0.703097 1 C pz 5 0.653126 1 C pz + + Vector 7 Occ=0.000000D+00 E= 4.798801D-01 + MO Center= -4.4D-15, -1.5D-16, 2.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.113085 1 C px 3 -1.034010 1 C px + + Vector 8 Occ=0.000000D+00 E= 4.798801D-01 + MO Center= -7.3D-16, -2.9D-14, -3.5D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.863705 1 C pz 5 -0.802347 1 C pz + 8 0.704870 1 C py 4 -0.654795 1 C py + + Vector 9 Occ=0.000000D+00 E= 5.320112D-01 + MO Center= 8.4D-15, -2.2D-14, 7.8D-14, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.650652 1 C s 6 -1.618144 1 C s + + + Task times cpu: 0.2s wall: 0.9s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + carbon-frac + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 1 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 9 + number of shells: 5 + 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. + --- ---------- --------- --------- --------- + C 0.70 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +carbon-frac + + Time after variat. SCF: 0.2 + FON applied + tr(P*S): 0.9400000E+01 + Time prior to 1st pass: 0.2 + FON applied + tr(P*S): 0.9400000E+01 + + Grid_pts file = ./carbon-frac.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 61950 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 4.16 4156447 + Stack Space remaining (MW): 4.19 4194155 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.5,diis 1 -35.3016965198 -3.53D+01 3.26D-01 5.01D+00 0.2 + FON applied + tr(P*S): 0.9400000E+01 + d= 0,ls=0.5,diis 2 -35.8762060811 -5.75D-01 1.32D-01 1.17D+00 0.2 + FON applied + tr(P*S): 0.9400000E+01 + d= 0,ls=0.5,diis 3 -36.1228063397 -2.47D-01 1.35D-02 2.20D-02 0.3 + FON applied + tr(P*S): 0.9400000E+01 + d= 0,ls=0.5,diis 4 -36.1259152799 -3.11D-03 5.80D-03 3.06D-03 0.3 + FON applied + tr(P*S): 0.9400000E+01 + d= 0,ls=0.5,diis 5 -36.1263956195 -4.80D-04 1.91D-03 3.22D-04 0.3 + FON applied + tr(P*S): 0.9400000E+01 + d= 0,ls=0.5,diis 6 -36.1264489083 -5.33D-05 5.63D-04 3.21D-05 0.3 + FON applied + tr(P*S): 0.9400000E+01 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.5,diis 7 -36.1264542638 -5.36D-06 1.84D-04 4.30D-06 0.3 + FON applied + tr(P*S): 0.9400000E+01 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.5,diis 8 -36.1264549701 -7.06D-07 7.24D-05 7.02D-07 0.3 + FON applied + tr(P*S): 0.9400000E+01 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.5,diis 9 -36.1264550896 -1.20D-07 2.68D-05 9.59D-08 0.3 + FON applied + tr(P*S): 0.9400000E+01 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.5,diis 10 -36.1264551068 -1.71D-08 1.02D-05 1.42D-08 0.3 + FON applied + tr(P*S): 0.9400000E+01 + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.5,diis 11 -36.1264551094 -2.61D-09 3.95D-06 2.14D-09 0.4 + FON applied + tr(P*S): 0.9400000E+01 + + + Total DFT energy = -36.126455109782 + One electron energy = -57.874123180778 + Coulomb energy = 27.884104677743 + Exchange-Corr. energy = -6.136436606747 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 9.399996908673 + + Total iterative time = 0.1s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-9.007497D+00 + MO Center= 1.6D-17, 7.1D-18, -4.3D-17, r^2= 2.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995542 1 C s + + Vector 2 Occ=2.000000D+00 E= 7.276764D-01 + MO Center= -8.2D-17, -2.1D-16, 4.6D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.835410 1 C s 2 0.217516 1 C s + 1 -0.215957 1 C s + + Vector 3 Occ=1.800000D+00 E= 1.023344D+00 + MO Center= -3.4D-17, 4.7D-16, -3.9D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.606611 1 C py 9 -0.494149 1 C pz + 4 0.246594 1 C py 5 -0.200877 1 C pz + + Vector 4 Occ=1.800000D+00 E= 1.023344D+00 + MO Center= 1.5D-16, -6.1D-17, -8.9D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.634491 1 C px 9 -0.377881 1 C pz + 8 -0.262087 1 C py 3 0.257936 1 C px + 5 -0.153617 1 C pz + + Vector 5 Occ=1.800000D+00 E= 1.023344D+00 + MO Center= -5.4D-17, -4.9D-17, -5.6D-17, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.476539 1 C pz 7 0.457790 1 C px + 8 0.421191 1 C py 5 0.193724 1 C pz + 3 0.186102 1 C px 4 0.171224 1 C py + + Vector 6 Occ=0.000000D+00 E= 1.747641D+00 + MO Center= 1.5D-15, -2.1D-14, 1.7D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.909082 1 C py 5 -0.740572 1 C pz + 8 -0.720605 1 C py 9 0.587031 1 C pz + + Vector 7 Occ=0.000000D+00 E= 1.747641D+00 + MO Center= -1.5D-14, 3.7D-15, 5.9D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.066117 1 C px 7 -0.845088 1 C px + 5 -0.416667 1 C pz 9 0.330283 1 C pz + 4 -0.262582 1 C py 8 0.208143 1 C py + + Vector 8 Occ=0.000000D+00 E= 1.747641D+00 + MO Center= 4.5D-15, 6.4D-15, 7.5D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.810623 1 C pz 4 0.695550 1 C py + 9 -0.642564 1 C pz 8 -0.551348 1 C py + 3 0.488126 1 C px 7 -0.386927 1 C px + + Vector 9 Occ=0.000000D+00 E= 1.784949D+00 + MO Center= 9.2D-15, 1.1D-14, -3.1D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.713190 1 C s 6 -1.497237 1 C s + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + carbon-frac + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 9 + number of shells: 5 + 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. + --- ---------- --------- --------- --------- + C 0.70 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + movecs_read: failing reading from ./carbon-frac.movecs + Duplicating RHF/ROHF vectors for UHF + + Loading old vectors from job with title : + +carbon-frac + + Time after variat. SCF: 0.4 + FON applied + tr(P*S): 0.3500000E+01 + Time prior to 1st pass: 0.4 + FON applied + tr(P*S): 0.7500000E+01 + + Grid_pts file = ./carbon-frac.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 61950 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 4.16 4156427 + Stack Space remaining (MW): 4.19 4194127 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.5,diis 1 -37.4279280316 -3.74D+01 4.51D-02 1.02D-01 0.4 + 5.91D-02 1.42D-01 + FON applied + tr(P*S): 0.7500000E+01 + d= 0,ls=0.5,diis 2 -37.5083645149 -8.04D-02 1.16D-02 1.10D-02 0.4 + 1.58D-02 1.70D-02 + FON applied + tr(P*S): 0.7500000E+01 + d= 0,ls=0.5,diis 3 -37.5224987792 -1.41D-02 1.30D-03 1.39D-04 0.4 + 1.13D-03 9.93D-05 + FON applied + tr(P*S): 0.7500000E+01 + d= 0,ls=0.5,diis 4 -37.5225963890 -9.76D-05 5.52D-04 1.51D-05 0.4 + 3.12D-04 5.66D-06 + FON applied + tr(P*S): 0.7500000E+01 + d= 0,ls=0.5,diis 5 -37.5226053968 -9.01D-06 1.90D-04 1.48D-06 0.5 + 1.10D-04 5.67D-07 + FON applied + tr(P*S): 0.7500000E+01 + d= 0,ls=0.5,diis 6 -37.5226064218 -1.02D-06 7.53D-05 1.56D-07 0.5 + 4.48D-05 8.76D-08 + FON applied + tr(P*S): 0.7500000E+01 + d= 0,ls=0.5,diis 7 -37.5226065761 -1.54D-07 2.33D-04 1.58D-08 0.5 + 3.24D-05 1.61D-08 + FON applied + tr(P*S): 0.7500000E+01 + d= 0,ls=0.5,diis 8 -37.5226073206 -7.44D-07 2.66D-04 3.93D-08 0.5 + 3.19D-05 4.09D-08 + FON applied + tr(P*S): 0.7500000E+01 + d= 0,ls=0.5,diis 9 -37.5226065830 7.38D-07 5.34D-06 1.06D-10 0.5 + 3.33D-06 5.21D-10 + FON applied + tr(P*S): 0.7500000E+01 + + + Total DFT energy = -37.522606583180 + One electron energy = -54.017217184896 + Coulomb energy = 22.090248859655 + Exchange-Corr. energy = -5.595638257939 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 7.499998586981 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.693498D+00 + MO Center= -1.1D-17, 5.7D-17, -2.0D-17, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995428 1 C s + + Vector 2 Occ=1.000000D+00 E= 6.184239D-02 + MO Center= 3.4D-17, -2.6D-16, 2.4D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.726874 1 C s 2 0.338734 1 C s + 1 -0.223774 1 C s + + Vector 3 Occ=1.000000D+00 E= 3.785166D-01 + MO Center= -2.2D-17, 3.0D-16, -2.4D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.508693 1 C py 9 -0.414384 1 C pz + 4 0.361686 1 C py 5 -0.294632 1 C pz + + Vector 4 Occ=5.000000D-01 E= 4.320386D-01 + MO Center= 9.1D-17, -3.8D-17, -5.4D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.552228 1 C px 3 0.355917 1 C px + 9 -0.328888 1 C pz 8 -0.228107 1 C py + 5 -0.211972 1 C pz + + Vector 5 Occ=0.000000D+00 E= 4.425383D-01 + MO Center= -1.2D-16, -1.1D-16, -1.3D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.414895 1 C pz 7 0.398572 1 C px + 8 0.366706 1 C py 5 0.267155 1 C pz + 3 0.256645 1 C px 4 0.236126 1 C py + + Vector 6 Occ=0.000000D+00 E= 1.096089D+00 + MO Center= 7.0D-15, 6.4D-15, 7.3D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.690069 1 C pz 3 0.662917 1 C px + 4 0.609916 1 C py 9 -0.612723 1 C pz + 7 -0.588614 1 C px 8 -0.541554 1 C py + + Vector 7 Occ=0.000000D+00 E= 1.110400D+00 + MO Center= 5.6D-16, -7.7D-15, 6.3D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.869741 1 C py 8 -0.792778 1 C py + 5 -0.708493 1 C pz 9 0.645799 1 C pz + + Vector 8 Occ=0.000000D+00 E= 1.122469D+00 + MO Center= -3.6D-15, 1.5D-15, 2.2D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.918714 1 C px 7 -0.815939 1 C px + 5 -0.547153 1 C pz 9 0.485944 1 C pz + 4 -0.379490 1 C py 8 0.337037 1 C py + + Vector 9 Occ=0.000000D+00 E= 1.154747D+00 + MO Center= -4.1D-15, -2.7D-17, -1.6D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.693383 1 C s 6 -1.552829 1 C s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.698972D+00 + MO Center= 4.0D-17, 1.1D-17, -4.5D-17, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995318 1 C s + + Vector 2 Occ=1.000000D+00 E= 3.566113D-02 + MO Center= -9.4D-17, -1.1D-16, 1.5D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.718798 1 C s 2 0.347518 1 C s + 1 -0.224661 1 C s + + Vector 3 Occ=1.000000D+00 E= 3.708768D-01 + MO Center= -1.0D-17, 1.4D-16, -1.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.506057 1 C py 9 -0.412237 1 C pz + 4 0.364574 1 C py 5 -0.296984 1 C pz + + Vector 4 Occ=1.000000D+00 E= 3.456044D-01 + MO Center= 6.3D-17, -2.6D-17, -3.8D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.520296 1 C px 3 0.391140 1 C px + 9 -0.309870 1 C pz 5 -0.232949 1 C pz + 8 -0.214917 1 C py 4 -0.161567 1 C py + + Vector 5 Occ=0.000000D+00 E= 4.332369D-01 + MO Center= 1.2D-16, 1.1D-16, 1.2D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.413026 1 C pz 7 0.396775 1 C px + 8 0.365054 1 C py 5 0.269258 1 C pz + 3 0.258664 1 C px 4 0.237984 1 C py + + Vector 6 Occ=0.000000D+00 E= 1.083744D+00 + MO Center= -3.2D-15, 1.3D-15, 1.9D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.904279 1 C px 7 -0.836662 1 C px + 5 -0.538557 1 C pz 9 0.498286 1 C pz + 4 -0.373528 1 C py 8 0.345597 1 C py + + Vector 7 Occ=0.000000D+00 E= 1.089336D+00 + MO Center= -3.6D-15, -3.3D-15, -3.7D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.689252 1 C pz 3 0.662132 1 C px + 9 -0.613985 1 C pz 4 0.609194 1 C py + 7 -0.589826 1 C px 8 -0.542669 1 C py + + Vector 8 Occ=0.000000D+00 E= 1.104835D+00 + MO Center= -1.1D-15, 1.5D-14, -1.2D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.868535 1 C py 8 -0.794464 1 C py + 5 -0.707511 1 C pz 9 0.647172 1 C pz + + Vector 9 Occ=0.000000D+00 E= 1.139602D+00 + MO Center= 7.6D-15, -1.3D-14, 1.4D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.691593 1 C s 6 -1.556583 1 C s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 + beta 1 2 3 4 5 7 8 6 9 + overlap 1.000 1.000 1.000 0.999 1.000 1.000 1.000 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.4992 (Exact = 0.0000) + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + carbon-frac + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 9 + number of shells: 5 + 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. + --- ---------- --------- --------- --------- + C 0.70 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +carbon-frac + + Time after variat. SCF: 0.6 + FON applied + tr(P*S): 0.4000000E+01 + Time prior to 1st pass: 0.6 + FON applied + tr(P*S): 0.8000000E+01 + + Grid_pts file = ./carbon-frac.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 61950 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 4.16 4156427 + Stack Space remaining (MW): 4.19 4194127 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -37.2653942440 -3.73D+01 2.05D-02 1.09D-02 0.6 + 2.34D-02 1.47D-02 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 2 -37.2682642784 -2.87D-03 7.38D-03 8.11D-03 0.6 + 8.03D-03 9.06D-03 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 3 -37.2742575209 -5.99D-03 1.88D-03 5.30D-04 0.6 + 1.72D-03 4.64D-04 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 4 -37.2745767308 -3.19D-04 8.50D-04 8.41D-05 0.6 + 6.69D-04 5.91D-05 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 5 -37.2746277536 -5.10D-05 3.50D-04 1.31D-05 0.6 + 2.17D-04 7.50D-06 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 6 -37.2746353248 -7.57D-06 1.47D-04 2.29D-06 0.7 + 6.92D-05 1.39D-06 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 7 -37.2746366666 -1.34D-06 5.66D-05 3.51D-07 0.7 + 3.16D-05 2.33D-07 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 8 -37.2746368864 -2.20D-07 2.23D-05 5.46D-08 0.7 + 1.29D-05 3.64D-08 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 9 -37.2746369213 -3.50D-08 8.99D-06 8.78D-09 0.7 + 5.31D-06 5.88D-09 + FON applied + tr(P*S): 0.8000000E+01 + + + Total DFT energy = -37.274636927065 + One electron energy = -55.086277446729 + Coulomb energy = 23.532563903897 + Exchange-Corr. energy = -5.720923384233 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 7.999998186498 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.504355D+00 + MO Center= 7.2D-18, 2.6D-17, -4.2D-17, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995412 1 C s + + Vector 2 Occ=1.000000D+00 E= 2.306589D-01 + MO Center= 1.4D-16, 7.8D-17, -8.0D-17, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.758203 1 C s 2 0.304335 1 C s + 1 -0.221818 1 C s + + Vector 3 Occ=1.000000D+00 E= 5.496033D-01 + MO Center= 7.8D-18, -1.1D-16, 8.8D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.538210 1 C py 9 -0.438430 1 C pz + 4 0.328649 1 C py 5 -0.267720 1 C pz + + Vector 4 Occ=5.000000D-01 E= 5.519406D-01 + MO Center= -4.0D-17, -3.7D-17, -4.2D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.424866 1 C pz 7 0.408150 1 C px + 8 0.375521 1 C py 5 0.255826 1 C pz + 3 0.245761 1 C px 4 0.226114 1 C py + + Vector 5 Occ=5.000000D-01 E= 5.999485D-01 + MO Center= 1.8D-16, -7.5D-17, -1.1D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.581245 1 C px 9 -0.346169 1 C pz + 3 0.322611 1 C px 8 -0.240093 1 C py + 5 -0.192136 1 C pz + + Vector 6 Occ=0.000000D+00 E= 1.248769D+00 + MO Center= 8.5D-16, 7.9D-16, 8.9D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.694354 1 C pz 3 0.667029 1 C px + 4 0.613692 1 C py 9 -0.605856 1 C pz + 7 -0.582013 1 C px 8 -0.535474 1 C py + + Vector 7 Occ=0.000000D+00 E= 1.279657D+00 + MO Center= -1.8D-16, 2.6D-15, -2.1D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.882760 1 C py 8 -0.773047 1 C py + 5 -0.719089 1 C pz 9 0.629718 1 C pz + + Vector 8 Occ=0.000000D+00 E= 1.290551D+00 + MO Center= -3.0D-15, 1.2D-15, 1.8D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.930932 1 C px 7 -0.795529 1 C px + 5 -0.554430 1 C pz 9 0.473789 1 C pz + 4 -0.384537 1 C py 8 0.328607 1 C py + + Vector 9 Occ=0.000000D+00 E= 1.315762D+00 + MO Center= 2.0D-15, -4.6D-15, -4.5D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.699902 1 C s 6 -1.537775 1 C s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.504725D+00 + MO Center= -4.2D-18, 3.4D-17, -6.4D-17, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995409 1 C s + + Vector 2 Occ=1.000000D+00 E= 2.329325D-01 + MO Center= 1.9D-16, -1.5D-16, -1.1D-16, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.756343 1 C s 2 0.306390 1 C s + 1 -0.221953 1 C s + + Vector 3 Occ=1.000000D+00 E= 5.256937D-01 + MO Center= -3.3D-16, 1.3D-16, 1.9D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.554557 1 C px 3 0.353290 1 C px + 9 -0.330275 1 C pz 8 -0.229069 1 C py + 5 -0.210407 1 C pz + + Vector 4 Occ=1.000000D+00 E= 5.502246D-01 + MO Center= 1.3D-17, -1.8D-16, 1.5D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.537548 1 C py 9 -0.437883 1 C pz + 4 0.329412 1 C py 5 -0.268337 1 C pz + + Vector 5 Occ=0.000000D+00 E= 6.317695D-01 + MO Center= 1.1D-16, 1.0D-16, 1.1D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.442804 1 C pz 7 0.425378 1 C px + 8 0.391364 1 C py 5 0.234945 1 C pz + 3 0.225699 1 C px 4 0.207652 1 C py + + Vector 6 Occ=0.000000D+00 E= 1.258696D+00 + MO Center= 6.7D-15, -2.8D-15, -4.0D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.919727 1 C px 7 -0.814357 1 C px + 5 -0.547757 1 C pz 9 0.485003 1 C pz + 4 -0.379909 1 C py 8 0.336384 1 C py + + Vector 7 Occ=0.000000D+00 E= 1.279799D+00 + MO Center= -1.4D-15, 2.0D-14, -1.6D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.882506 1 C py 8 -0.773535 1 C py + 5 -0.718824 1 C pz 9 0.630067 1 C pz + + Vector 8 Occ=0.000000D+00 E= 1.283109D+00 + MO Center= -1.2D-14, -1.1D-14, -1.2D-14, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.701731 1 C pz 3 0.674085 1 C px + 4 0.620139 1 C py 9 -0.592906 1 C pz + 7 -0.569547 1 C px 8 -0.523965 1 C py + + Vector 9 Occ=0.000000D+00 E= 1.317633D+00 + MO Center= 6.5D-15, -6.6D-15, 3.2D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.699533 1 C s 6 -1.538691 1 C s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 + beta 1 2 4 5 3 8 7 6 9 + overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.4994 (Exact = 0.0000) + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + carbon-frac + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 9 + number of shells: 5 + 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. + --- ---------- --------- --------- --------- + C 0.70 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +carbon-frac + + Time after variat. SCF: 0.7 + FON applied + tr(P*S): 0.4000000E+01 + Time prior to 1st pass: 0.7 + FON applied + tr(P*S): 0.8000000E+01 + + Grid_pts file = ./carbon-frac.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 61950 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 4.16 4156427 + Stack Space remaining (MW): 4.19 4194127 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.5,diis 1 -37.2746369271 -3.73D+01 4.56D-06 1.42D-09 0.8 + 4.10D-06 9.38D-10 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 2 -37.2746369279 -8.46D-10 1.76D-06 1.54D-10 0.8 + 2.07D-06 2.09D-10 + FON applied + tr(P*S): 0.8000000E+01 + + + Total DFT energy = -37.274636928147 + One electron energy = -55.086390934015 + Coulomb energy = 23.532694334345 + Exchange-Corr. energy = -5.720940328477 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 7.999998186553 + + Total iterative time = 0.1s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.504353D+00 + MO Center= -3.0D-18, -1.1D-17, 8.9D-18, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995412 1 C s + + Vector 2 Occ=1.000000D+00 E= 2.306595D-01 + MO Center= 1.7D-17, 7.9D-17, -2.7D-18, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.758198 1 C s 2 0.304340 1 C s + 1 -0.221818 1 C s + + Vector 3 Occ=1.000000D+00 E= 5.496047D-01 + MO Center= 7.6D-19, -1.1D-17, 8.6D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.538191 1 C py 9 -0.438416 1 C pz + 4 0.328669 1 C py 5 -0.267738 1 C pz + + Vector 4 Occ=5.000000D-01 E= 5.519409D-01 + MO Center= -3.1D-17, -2.9D-17, -3.3D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.424864 1 C pz 7 0.408150 1 C px + 8 0.375522 1 C py 5 0.255826 1 C pz + 3 0.245762 1 C px 4 0.226115 1 C py + + Vector 5 Occ=5.000000D-01 E= 5.999487D-01 + MO Center= 2.0D-17, -8.2D-18, -1.2D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.581244 1 C px 9 -0.346168 1 C pz + 3 0.322612 1 C px 8 -0.240093 1 C py + 5 -0.192136 1 C pz + + Vector 6 Occ=0.000000D+00 E= 1.248769D+00 + MO Center= -3.1D-16, -2.8D-16, -3.2D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.694359 1 C pz 3 0.667029 1 C px + 4 0.613686 1 C py 9 -0.605861 1 C pz + 7 -0.582014 1 C px 8 -0.535469 1 C py + + Vector 7 Occ=0.000000D+00 E= 1.279660D+00 + MO Center= -2.2D-17, 3.0D-16, -2.5D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.882756 1 C py 8 -0.773063 1 C py + 5 -0.719078 1 C pz 9 0.629724 1 C pz + + Vector 8 Occ=0.000000D+00 E= 1.290551D+00 + MO Center= 9.3D-16, -3.8D-16, -5.6D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.930931 1 C px 7 -0.795529 1 C px + 5 -0.554430 1 C pz 9 0.473789 1 C pz + 4 -0.384537 1 C py 8 0.328607 1 C py + + Vector 9 Occ=0.000000D+00 E= 1.315762D+00 + MO Center= -6.4D-16, 3.6D-16, 1.2D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.699901 1 C s 6 -1.537777 1 C s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.504723D+00 + MO Center= -7.6D-19, 5.9D-17, -4.0D-17, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995409 1 C s + + Vector 2 Occ=1.000000D+00 E= 2.329328D-01 + MO Center= 4.4D-17, -2.2D-16, 5.3D-17, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.756339 1 C s 2 0.306395 1 C s + 1 -0.221953 1 C s + + Vector 3 Occ=1.000000D+00 E= 5.256946D-01 + MO Center= -1.1D-16, 4.7D-17, 6.8D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.554545 1 C px 3 0.353304 1 C px + 9 -0.330267 1 C pz 8 -0.229064 1 C py + 5 -0.210416 1 C pz + + Vector 4 Occ=1.000000D+00 E= 5.502243D-01 + MO Center= -5.2D-18, 7.2D-17, -5.9D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.537549 1 C py 9 -0.437878 1 C pz + 4 0.329416 1 C py 5 -0.268337 1 C pz + + Vector 5 Occ=0.000000D+00 E= 6.317700D-01 + MO Center= 2.4D-17, 2.2D-17, 2.5D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.442807 1 C pz 7 0.425378 1 C px + 8 0.391360 1 C py 5 0.234946 1 C pz + 3 0.225699 1 C px 4 0.207650 1 C py + + Vector 6 Occ=0.000000D+00 E= 1.258697D+00 + MO Center= 2.0D-15, -8.3D-16, -1.2D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.919721 1 C px 7 -0.814366 1 C px + 5 -0.547754 1 C pz 9 0.485008 1 C pz + 4 -0.379906 1 C py 8 0.336388 1 C py + + Vector 7 Occ=0.000000D+00 E= 1.279798D+00 + MO Center= 2.4D-16, -3.4D-15, 2.8D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.882533 1 C py 8 -0.773561 1 C py + 5 -0.718792 1 C pz 9 0.630041 1 C pz + + Vector 8 Occ=0.000000D+00 E= 1.283110D+00 + MO Center= -2.6D-15, -2.4D-15, -2.8D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.701763 1 C pz 3 0.674088 1 C px + 4 0.620099 1 C py 9 -0.592934 1 C pz + 7 -0.569549 1 C px 8 -0.523930 1 C py + + Vector 9 Occ=0.000000D+00 E= 1.317634D+00 + MO Center= 4.7D-16, 6.7D-15, 1.2D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.699532 1 C s 6 -1.538693 1 C s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 + beta 1 2 4 5 3 8 7 6 9 + overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 0.999 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.4994 (Exact = 0.0000) + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + carbon-frac + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 9 + number of shells: 5 + 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. + --- ---------- --------- --------- --------- + C 0.70 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +carbon-frac + + Time after variat. SCF: 0.8 + FON applied + tr(P*S): 0.3500000E+01 + Time prior to 1st pass: 0.8 + FON applied + tr(P*S): 0.8000000E+01 + + Grid_pts file = ./carbon-frac.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 61950 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 4.16 4156427 + Stack Space remaining (MW): 4.19 4194127 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.5,diis 1 -37.2904953872 -3.73D+01 7.15D-04 2.42D-05 0.8 + 2.26D-03 1.90D-04 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 2 -37.2907080552 -2.13D-04 7.98D-04 3.13D-05 0.8 + 4.53D-04 1.05D-05 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 3 -37.2907324546 -2.44D-05 2.54D-04 1.36D-06 0.9 + 4.05D-04 9.45D-06 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 4 -37.2907393930 -6.94D-06 1.95D-04 9.83D-07 0.9 + 1.89D-04 1.28D-06 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 5 -37.2907411003 -1.71D-06 7.13D-05 1.53D-07 0.9 + 8.88D-05 2.11D-07 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 6 -37.2907414009 -3.01D-07 2.67D-05 2.58D-08 0.9 + 1.88D-04 3.78D-08 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 7 -37.2907417538 -3.53D-07 1.05D-05 1.24D-08 0.9 + 2.52D-04 1.75D-08 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 8 -37.2907414266 3.27D-07 3.74D-06 5.49D-10 0.9 + 2.30D-05 1.22D-09 + FON applied + tr(P*S): 0.8000000E+01 + d= 0,ls=0.5,diis 9 -37.2907414257 9.68D-10 1.55D-06 8.39D-11 1.0 + 2.28D-06 2.05D-10 + FON applied + tr(P*S): 0.8000000E+01 + + + Total DFT energy = -37.290741425876 + One electron energy = -55.098053981325 + Coulomb energy = 23.533623432425 + Exchange-Corr. energy = -5.726310876976 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 7.999998194521 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.496685D+00 + MO Center= -1.8D-17, -1.2D-17, 2.0D-17, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995503 1 C s + + Vector 2 Occ=1.000000D+00 E= 2.590398D-01 + MO Center= -1.5D-16, -4.5D-18, 8.4D-17, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.763946 1 C s 2 0.297984 1 C s + 1 -0.221121 1 C s + + Vector 3 Occ=1.000000D+00 E= 5.584217D-01 + MO Center= -8.5D-19, 1.2D-17, -9.6D-18, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.540424 1 C py 9 -0.440369 1 C pz + 4 0.325994 1 C py 5 -0.265642 1 C pz + + Vector 4 Occ=5.000000D-01 E= 5.852032D-01 + MO Center= -5.0D-17, -4.6D-17, -5.2D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.432177 1 C pz 7 0.415247 1 C px + 8 0.382160 1 C py 5 0.247248 1 C pz + 3 0.237562 1 C px 4 0.218632 1 C py + + Vector 5 Occ=0.000000D+00 E= 6.649990D-01 + MO Center= -1.2D-17, 5.2D-18, 7.4D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.600152 1 C px 9 -0.357429 1 C pz + 3 0.300197 1 C px 8 -0.247903 1 C py + 5 -0.178787 1 C pz + + Vector 6 Occ=0.000000D+00 E= 1.276299D+00 + MO Center= 4.4D-15, 4.0D-15, 4.6D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.697323 1 C pz 3 0.669981 1 C px + 4 0.616560 1 C py 9 -0.600504 1 C pz + 7 -0.576957 1 C px 8 -0.530951 1 C py + + Vector 7 Occ=0.000000D+00 E= 1.286534D+00 + MO Center= -3.3D-16, 4.6D-15, -3.7D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.883630 1 C py 8 -0.771366 1 C py + 5 -0.719988 1 C pz 9 0.628516 1 C pz + + Vector 8 Occ=0.000000D+00 E= 1.312499D+00 + MO Center= 9.1D-15, -3.7D-15, -5.4D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.938399 1 C px 7 -0.781364 1 C px + 5 -0.558877 1 C pz 9 0.465352 1 C pz + 4 -0.387622 1 C py 8 0.322756 1 C py + + Vector 9 Occ=0.000000D+00 E= 1.333540D+00 + MO Center= -1.3D-14, -4.7D-15, 4.7D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.701034 1 C s 6 -1.534931 1 C s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.505705D+00 + MO Center= 6.0D-17, -4.1D-18, 2.6D-17, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995310 1 C s + + Vector 2 Occ=1.000000D+00 E= 2.074235D-01 + MO Center= -1.4D-16, 5.3D-17, 7.4D-17, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.752972 1 C s 2 0.310105 1 C s + 1 -0.222513 1 C s + + Vector 3 Occ=1.000000D+00 E= 4.946310D-01 + MO Center= 2.9D-16, -1.2D-16, -1.8D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.547051 1 C px 3 0.361726 1 C px + 9 -0.325804 1 C pz 8 -0.225969 1 C py + 5 -0.215431 1 C pz + + Vector 4 Occ=1.000000D+00 E= 5.432069D-01 + MO Center= -7.8D-18, 1.1D-16, -8.8D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.536997 1 C py 9 -0.437563 1 C pz + 4 0.329924 1 C py 5 -0.268834 1 C pz + + Vector 5 Occ=5.000000D-01 E= 5.688021D-01 + MO Center= 7.7D-17, 7.1D-17, 8.0D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.429643 1 C pz 7 0.412805 1 C px + 8 0.379901 1 C py 5 0.250198 1 C pz + 3 0.240393 1 C px 4 0.221231 1 C py + + Vector 6 Occ=0.000000D+00 E= 1.234873D+00 + MO Center= 3.7D-15, -1.5D-15, -2.2D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.916442 1 C px 7 -0.819419 1 C px + 5 -0.545800 1 C pz 9 0.488017 1 C pz + 4 -0.378552 1 C py 8 0.338475 1 C py + + Vector 7 Occ=0.000000D+00 E= 1.264658D+00 + MO Center= -4.0D-16, -3.7D-16, -4.2D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.696232 1 C pz 3 0.668967 1 C px + 4 0.615678 1 C py 9 -0.602290 1 C pz + 7 -0.578705 1 C px 8 -0.532606 1 C py + + Vector 8 Occ=0.000000D+00 E= 1.275658D+00 + MO Center= 8.8D-16, -1.2D-14, 9.9D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.882138 1 C py 8 -0.773732 1 C py + 5 -0.718838 1 C pz 9 0.630500 1 C pz + + Vector 9 Occ=0.000000D+00 E= 1.302500D+00 + MO Center= -4.3D-15, 1.4D-14, -7.4D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.698850 1 C s 6 -1.540343 1 C s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 + beta 1 2 4 5 3 7 8 6 9 + overlap 1.000 1.000 1.000 1.000 0.998 1.000 1.000 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = -0.2499 (Exact = 0.0000) + + + Task times cpu: 0.2s wall: 0.2s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + carbon-frac + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 6 + Alpha electrons : 3 + Beta electrons : 3 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 9 + number of shells: 5 + 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. + --- ---------- --------- --------- --------- + C 0.70 49 4.0 434 + Grid pruning is: on + Number of quadrature shells: 49 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +carbon-frac + + Time after variat. SCF: 1.0 + FON applied + tr(P*S): 0.4000000E+01 + Time prior to 1st pass: 1.0 + FON applied + tr(P*S): 0.6500000E+01 + + Grid_pts file = ./carbon-frac.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 3 Max. recs in file = 61950 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 4.16 4156427 + Stack Space remaining (MW): 4.19 4194127 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -37.7273765275 -3.77D+01 6.82D-02 1.45D-01 1.0 + 3.83D-02 4.26D-02 + FON applied + tr(P*S): 0.6500000E+01 + d= 0,ls=0.5,diis 2 -37.7894723669 -6.21D-02 1.50D-02 2.59D-02 1.0 + 1.12D-02 1.79D-02 + FON applied + tr(P*S): 0.6500000E+01 + d= 0,ls=0.5,diis 3 -37.8056325452 -1.62D-02 3.18D-03 1.59D-03 1.0 + 4.12D-03 2.01D-03 + FON applied + tr(P*S): 0.6500000E+01 + d= 0,ls=0.5,diis 4 -37.8071392354 -1.51D-03 1.44D-03 1.66D-04 1.1 + 2.07D-03 3.20D-04 + FON applied + tr(P*S): 0.6500000E+01 + d= 0,ls=0.5,diis 5 -37.8074010035 -2.62D-04 3.72D-04 2.75D-05 1.1 + 6.98D-04 4.56D-05 + FON applied + tr(P*S): 0.6500000E+01 + d= 0,ls=0.5,diis 6 -37.8074401300 -3.91D-05 1.05D-04 3.25D-06 1.1 + 2.77D-04 6.50D-06 + FON applied + tr(P*S): 0.6500000E+01 + d= 0,ls=0.5,diis 7 -37.8074461952 -6.07D-06 4.11D-05 5.10D-07 1.1 + 9.99D-05 9.20D-07 + FON applied + tr(P*S): 0.6500000E+01 + d= 0,ls=0.5,diis 8 -37.8074471424 -9.47D-07 1.70D-05 8.02D-08 1.1 + 3.95D-05 1.43D-07 + FON applied + tr(P*S): 0.6500000E+01 + d= 0,ls=0.5,diis 9 -37.8074472995 -1.57D-07 6.61D-06 1.30D-08 1.1 + 1.59D-05 2.30D-08 + FON applied + tr(P*S): 0.6500000E+01 + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + Singularity in Pulay matrix. Error and Fock matrices removed. + d= 0,ls=0.5,diis 10 -37.8074473256 -2.61D-08 2.60D-06 2.05D-09 1.2 + 6.42D-06 3.72D-09 + FON applied + tr(P*S): 0.6500000E+01 + + + Total DFT energy = -37.807447329909 + One electron energy = -51.756941968985 + Coulomb energy = 19.263147877090 + Exchange-Corr. energy = -5.313653238014 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 6.499999304199 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.011173D+01 + MO Center= -2.9D-17, -2.8D-17, -2.3D-17, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995137 1 C s + + Vector 2 Occ=1.000000D+00 E=-3.756415D-01 + MO Center= 2.9D-16, -3.1D-16, 5.6D-16, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.634289 1 C s 2 0.437721 1 C s + 1 -0.230153 1 C s + + Vector 3 Occ=1.000000D+00 E=-5.806533D-02 + MO Center= -2.0D-17, 2.8D-16, -2.3D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.460545 1 C py 8 0.412701 1 C py + 5 -0.375338 1 C pz 9 -0.336345 1 C pz + + Vector 4 Occ=1.000000D+00 E=-5.806533D-02 + MO Center= -2.0D-16, -1.8D-16, -2.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.361756 1 C pz 3 0.347614 1 C px + 9 0.324185 1 C pz 4 0.319962 1 C py + 7 0.311512 1 C px 8 0.286732 1 C py + + Vector 5 Occ=0.000000D+00 E= 9.053726D-02 + MO Center= 1.2D-16, -5.0D-17, -7.2D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.488248 1 C px 3 0.425096 1 C px + 9 -0.290783 1 C pz 5 -0.253172 1 C pz + 8 -0.201679 1 C py 4 -0.175593 1 C py + + Vector 6 Occ=0.000000D+00 E= 7.124739D-01 + MO Center= 1.0D-15, 2.8D-15, -2.3D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.024379 1 C py 4 -0.994072 1 C py + 7 0.374564 1 C px 3 -0.363485 1 C px + + Vector 7 Occ=0.000000D+00 E= 7.124739D-01 + MO Center= 5.1D-15, -1.1D-15, 9.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.954706 1 C pz 5 -0.926462 1 C pz + 7 0.521254 1 C px 3 -0.505835 1 C px + + Vector 8 Occ=0.000000D+00 E= 7.578867D-01 + MO Center= -5.5D-15, 2.3D-15, 3.3D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.888823 1 C px 7 -0.855761 1 C px + 5 -0.529350 1 C pz 9 0.509659 1 C pz + 4 -0.367143 1 C py 8 0.353486 1 C py + + Vector 9 Occ=0.000000D+00 E= 7.785147D-01 + MO Center= -5.2D-16, -3.9D-15, -1.2D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.670508 1 C s 6 -1.592888 1 C s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.009153D+01 + MO Center= -1.4D-17, -2.5D-18, -3.0D-17, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.995523 1 C s + + Vector 2 Occ=1.000000D+00 E=-2.873331D-01 + MO Center= 9.2D-17, 7.2D-18, -3.1D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.662888 1 C s 2 0.407574 1 C s + 1 -0.227229 1 C s + + Vector 3 Occ=5.000000D-01 E= 2.813472D-02 + MO Center= -1.7D-16, 7.1D-17, 1.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.462886 1 C px 3 0.451035 1 C px + 9 -0.275678 1 C pz 5 -0.268620 1 C pz + 8 -0.191203 1 C py 4 -0.186308 1 C py + + Vector 4 Occ=0.000000D+00 E= 1.475624D-01 + MO Center= 9.4D-17, -1.4D-16, 2.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.525483 1 C pz 5 0.416427 1 C pz + 8 -0.284077 1 C py 4 -0.225121 1 C py + 7 0.195616 1 C px 3 0.155019 1 C px + + Vector 5 Occ=0.000000D+00 E= 1.475624D-01 + MO Center= -2.2D-17, -3.7D-17, -1.2D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.519809 1 C py 4 0.411930 1 C py + 7 0.312740 1 C px 3 0.247835 1 C px + 9 0.164590 1 C pz + + Vector 6 Occ=0.000000D+00 E= 7.401406D-01 + MO Center= 3.2D-16, -1.3D-16, -1.9D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.875945 1 C px 7 -0.869741 1 C px + 5 -0.521681 1 C pz 9 0.517986 1 C pz + 4 -0.361824 1 C py 8 0.359261 1 C py + + Vector 7 Occ=0.000000D+00 E= 8.008157D-01 + MO Center= -8.8D-15, 7.0D-15, -2.0D-14, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.963434 1 C pz 9 -0.904167 1 C pz + 3 0.432157 1 C px 7 -0.405572 1 C px + 4 -0.342873 1 C py 8 0.321781 1 C py + + Vector 8 Occ=0.000000D+00 E= 8.008157D-01 + MO Center= 7.0D-16, 1.4D-15, 1.9D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.988480 1 C py 8 -0.927672 1 C py + 3 0.487568 1 C px 7 -0.457574 1 C px + + Vector 9 Occ=0.000000D+00 E= 8.268119D-01 + MO Center= 7.8D-15, -8.3D-15, 1.9D-14, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.678152 1 C s 6 -1.581203 1 C s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 + beta 1 2 4 5 3 8 7 6 9 + overlap 1.000 1.000 0.891 0.891 1.000 0.971 0.971 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 1.0003 (Exact = 0.0000) + + + Task times cpu: 0.2s wall: 0.2s + + + 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: 1510 1510 6460 2447 2100 0 0 0 +number of processes/call 1.09e+00 1.13e+00 1.28e+00 0.00e+00 0.00e+00 +bytes total: 2.83e+06 9.47e+05 1.36e+06 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 9.35e+04 5.63e+04 8.47e+04 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 40824 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 22 47 + current total bytes 0 0 + maximum total bytes 303024 22509744 + maximum total K-bytes 304 22510 + 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. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, + Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, + 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, R. Peverati, L. Pollack, M. Rosing, + G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. Wong, Z. Zhang. + + Total times cpu: 1.2s wall: 3.1s