diff --git a/QA/tests/sogga11_ch3/sogga11_ch3.nw b/QA/tests/sogga11_ch3/sogga11_ch3.nw new file mode 100644 index 0000000000..3a989ea617 --- /dev/null +++ b/QA/tests/sogga11_ch3/sogga11_ch3.nw @@ -0,0 +1,28 @@ +echo + +start sogga11_ch3 + +title "sogga11_ch3" + +geometry units angstroms + C 0.000000 0.000000 0.000000 + H 0.000000 1.078000 0.000000 + H 0.933000 -0.539000 0.000000 + H -0.933000 -0.539000 0.000000 +end + +basis + H library 6-31+G* + C library 6-31+G* +end + +dft + mult 2 + iterations 50 + print intermediate energy info + xc sogga11 + decomp + grid lebedev 99 14 + direct +end +task dft diff --git a/QA/tests/sogga11_ch3/sogga11_ch3.out b/QA/tests/sogga11_ch3/sogga11_ch3.out new file mode 100644 index 0000000000..e758a4c880 --- /dev/null +++ b/QA/tests/sogga11_ch3/sogga11_ch3.out @@ -0,0 +1,827 @@ + argument 1 = sogga11_ch3.nw + + + +============================== echo of input deck ============================== +echo + +start sogga11_ch3 + +title "sogga11_ch3" + +geometry units angstroms + C 0.000000 0.000000 0.000000 + H 0.000000 1.078000 0.000000 + H 0.933000 -0.539000 0.000000 + H -0.933000 -0.539000 0.000000 +end + +basis + H library 6-31+G* + C library 6-31+G* +end + +dft + mult 2 + iterations 50 + print intermediate energy info + xc sogga11 + decomp + grid lebedev 99 14 + direct +end +task dft +================================================================================ + + + + + + + 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 = Thu Feb 2 10:39:33 2012 + + compiled = Thu_Feb_02_10:21:16_2012 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + input = sogga11_ch3.nw + prefix = sogga11_ch3. + data base = ./sogga11_ch3.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 + ------------------- + + + sogga11_ch3 + ----------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + D3H symmetry detected + + ------ + auto-z + ------ + Looking for out-of-plane bends + + + 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 + 2 H 1.0000 0.76202621 0.76202621 0.00000000 + 3 H 1.0000 0.27892095 -1.04094716 0.00000000 + 4 H 1.0000 -1.04094716 0.27892095 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.6892125313 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D3h + Group number 27 + Group order 12 + 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 1.07767 + 2 Stretch 1 3 1.07767 + 3 Stretch 1 4 1.07767 + 4 Bend 2 1 3 120.00000 + 5 Bend 2 1 4 120.00000 + 6 Bend 3 1 4 120.00000 + 7 Torsion 2 1 3 4 180.00000 + 8 Torsion 2 1 4 3 180.00000 + 9 Torsion 3 1 2 4 180.00000 + 10 Torsion 2 4 1 3 180.00000 + 11 Torsion 3 2 1 4 180.00000 + 12 Torsion 2 3 1 4 180.00000 + + + XYZ format geometry + ------------------- + 4 + geometry + C 0.00000000 0.00000000 0.00000000 + H 0.76202621 0.76202621 0.00000000 + H 0.27892095 -1.04094716 0.00000000 + H -1.04094716 0.27892095 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.03650 | 1.07767 + 3 H | 1 C | 2.03650 | 1.07767 + 4 H | 1 C | 2.03650 | 1.07767 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 120.00 + 2 H | 1 C | 4 H | 120.00 + 3 H | 1 C | 4 H | 120.00 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + 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 + + 6 S 4.38000000E-02 1.000000 + + 7 P 4.38000000E-02 1.000000 + + 8 D 8.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31+G* 2 2 2s + C 6-31+G* 8 19 4s3p1d + + + + NWChem DFT Module + ----------------- + + + sogga11_ch3 + + + Caching 1-el integrals + Rotation of axis + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 25 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11 Method XC Functional + SOGGA11 gradient correction 1.000 + SOGGA11 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 99 7.0 590 + H 0.35 99 6.0 590 + Grid pruning is: on + Number of quadrature shells: 198 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.169567 + LUMO = 0.073149 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 e' 4 e' 5 a2" + 6 a1' 7 e' 8 e' 9 a2" 10 a1' + 11 e' 12 e' 13 e' 14 e' 15 a2" + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 e' 4 e' 5 a2" + 6 a1' 7 e' 8 e' 9 a2" 10 a1' + 11 e' 12 e' 13 e' 14 e' 15 a2" + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Grid_pts file = ./sogga11_ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 69681 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12957928 + Stack Space remaining (MW): 13.11 13106848 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8214035915 -4.95D+01 7.48D-03 5.48D-02 0.3 + 5.27D-03 3.22D-02 + d= 0,ls=0.0,diis 2 -39.8337414490 -1.23D-02 4.18D-03 5.55D-03 0.4 + 4.08D-03 6.66D-03 + d= 0,ls=0.0,diis 3 -39.8340375091 -2.96D-04 2.26D-03 7.44D-03 0.5 + 1.74D-03 5.43D-03 + d= 0,ls=0.0,diis 4 -39.8376151320 -3.58D-03 1.76D-04 8.10D-06 0.7 + 3.62D-04 3.43D-05 + d= 0,ls=0.0,diis 5 -39.8376347290 -1.96D-05 7.16D-05 4.19D-06 0.8 + 6.32D-05 8.51D-07 + d= 0,ls=0.0,diis 6 -39.8376366053 -1.88D-06 1.00D-05 2.58D-08 0.9 + 1.58D-05 3.53D-08 + d= 0,ls=0.0,diis 7 -39.8376366372 -3.20D-08 1.36D-06 1.13D-09 1.1 + 3.38D-06 3.21D-09 + + + Total DFT energy = -39.837636637235 + One electron energy = -71.669117997984 + Coulomb energy = 28.622673147825 + Exchange energy = -5.797028085063 + Correlation energy = -0.683376233269 + Nuclear repulsion energy = 9.689212531256 + + Numeric. integr. density = 8.999999963610 + + Total iterative time = 1.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1' 2.0 2.0 + a1" 0.0 0.0 + a2' 0.0 0.0 + a2" 1.0 0.0 + e' 2.0 2.0 + e" 0.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.934956D+00 Symmetry=a1' + MO Center= -1.7D-21, 1.5D-21, 6.8D-38, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.990275 1 C s + + Vector 2 Occ=1.000000D+00 E=-6.220323D-01 Symmetry=a1' + MO Center= 7.1D-17, 2.5D-17, 1.8D-19, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.402067 1 C s 6 0.381853 1 C s + 1 -0.204953 1 C s + + Vector 3 Occ=1.000000D+00 E=-3.843830D-01 Symmetry=e' + MO Center= 1.8D-01, -1.8D-01, 4.2D-34, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.479085 1 C py 22 -0.266925 3 H s + 23 -0.209827 3 H s 20 0.194942 2 H s + 8 0.167389 1 C py 21 0.153242 2 H s + + Vector 4 Occ=1.000000D+00 E=-3.843830D-01 Symmetry=e' + MO Center= -1.8D-01, 1.8D-01, 1.4D-32, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.479085 1 C px 24 -0.266659 4 H s + 25 -0.209618 4 H s 20 0.195669 2 H s + 7 0.167389 1 C px 21 0.153813 2 H s + + Vector 5 Occ=1.000000D+00 E=-1.957718D-01 Symmetry=a2" + MO Center= -2.6D-17, 9.9D-18, -3.2D-19, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.623807 1 C pz 9 0.453563 1 C pz + + Vector 6 Occ=0.000000D+00 E= 1.738160D-02 Symmetry=a1' + MO Center= 4.4D-16, 2.2D-16, 5.8D-19, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.735066 1 C s 10 -0.735376 1 C s + 21 -0.640609 2 H s 23 -0.640609 3 H s + 25 -0.640609 4 H s 2 0.196432 1 C s + + Vector 7 Occ=0.000000D+00 E= 8.283070D-02 Symmetry=e' + MO Center= 6.3D-02, 3.0D-01, -2.1D-17, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.749643 1 C px 21 0.622752 2 H s + 7 -0.547126 1 C px 25 -0.471331 4 H s + 12 0.406689 1 C py 3 -0.323708 1 C px + 8 -0.296822 1 C py 4 -0.175615 1 C py + 23 -0.151421 3 H s + + Vector 8 Occ=0.000000D+00 E= 8.283070D-02 Symmetry=e' + MO Center= -6.3D-02, -3.0D-01, 1.2D-17, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.749643 1 C py 23 -0.631669 3 H s + 8 -0.547126 1 C py 25 0.446969 4 H s + 11 -0.406689 1 C px 4 -0.323708 1 C py + 7 0.296822 1 C px 21 0.184700 2 H s + 3 0.175615 1 C px + + Vector 9 Occ=0.000000D+00 E= 1.427619D-01 Symmetry=e' + MO Center= -8.8D-02, -3.8D-02, 6.2D-33, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.001360 2 H s 23 -1.334430 3 H s + 8 -1.182003 1 C py 7 -0.800293 1 C px + 12 -0.688771 1 C py 25 -0.666930 4 H s + 11 -0.466343 1 C px 4 -0.160820 1 C py + + Vector 10 Occ=0.000000D+00 E= 1.427619D-01 Symmetry=e' + MO Center= 8.8D-02, 3.8D-02, -2.5D-32, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.925919 4 H s 23 -1.540538 3 H s + 7 1.182003 1 C px 8 -0.800293 1 C py + 11 0.688771 1 C px 12 -0.466343 1 C py + 21 -0.385382 2 H s 3 0.160820 1 C px + + Vector 11 Occ=0.000000D+00 E= 1.574033D-01 Symmetry=a2" + MO Center= -3.5D-32, -3.5D-32, 1.1D-20, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.043843 1 C pz 5 -0.382891 1 C pz + 9 -0.167186 1 C pz + + Vector 12 Occ=0.000000D+00 E= 1.932187D-01 Symmetry=a1' + MO Center= 1.6D-15, -1.1D-15, 7.7D-19, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.018806 1 C s 10 1.637402 1 C s + 21 -1.342484 2 H s 23 -1.342484 3 H s + 25 -1.342484 4 H s 20 -0.153368 2 H s + 22 -0.153368 3 H s 24 -0.153368 4 H s + + Vector 13 Occ=0.000000D+00 E= 6.282233D-01 Symmetry=e' + MO Center= 3.8D-02, -1.3D-01, -6.9D-33, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.824088 1 C px 3 -0.934815 1 C px + 11 -0.606463 1 C px 8 0.473796 1 C py + 25 0.364345 4 H s 21 -0.361132 2 H s + 4 -0.242813 1 C py 24 0.186006 4 H s + 20 -0.184365 2 H s 12 -0.157525 1 C py + + Vector 14 Occ=0.000000D+00 E= 6.282233D-01 Symmetry=e' + MO Center= -3.8D-02, 1.3D-01, -5.6D-32, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.824088 1 C py 4 -0.934815 1 C py + 12 -0.606463 1 C py 7 -0.473796 1 C px + 23 0.418854 3 H s 3 0.242813 1 C px + 22 0.213834 3 H s 21 -0.212210 2 H s + 25 -0.206644 4 H s 11 0.157525 1 C px + + Vector 15 Occ=0.000000D+00 E= 6.616843D-01 Symmetry=a2" + MO Center= -5.0D-34, -1.8D-33, -1.0D-18, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.458319 1 C pz 5 -1.024509 1 C pz + 13 -0.734321 1 C pz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.916552D+00 Symmetry=a1' + MO Center= 3.4D-21, -1.7D-21, -4.5D-37, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992369 1 C s + + Vector 2 Occ=1.000000D+00 E=-5.876111D-01 Symmetry=a1' + MO Center= 1.2D-16, 3.6D-17, -2.0D-19, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.364221 1 C s 6 0.341398 1 C s + 1 -0.195141 1 C s 20 0.157323 2 H s + 22 0.157323 3 H s 24 0.157323 4 H s + + Vector 3 Occ=1.000000D+00 E=-3.683545D-01 Symmetry=e' + MO Center= -1.3D-01, 2.5D-01, -3.4D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.439817 1 C px 24 -0.264456 4 H s + 20 0.233030 2 H s 25 -0.219704 4 H s + 21 0.193596 2 H s 7 0.155336 1 C px + + Vector 4 Occ=1.000000D+00 E=-3.683545D-01 Symmetry=e' + MO Center= 1.3D-01, -2.5D-01, 4.5D-17, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.439817 1 C py 22 -0.287224 3 H s + 23 -0.238619 3 H s 20 0.170828 2 H s + 8 0.155336 1 C py + + Vector 5 Occ=0.000000D+00 E=-1.245416D-01 Symmetry=a2" + MO Center= 8.7D-35, -5.2D-34, 2.8D-19, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.497953 1 C pz 5 0.448145 1 C pz + 13 0.289997 1 C pz + + Vector 6 Occ=0.000000D+00 E= 8.541509D-03 Symmetry=a1' + MO Center= 1.1D-16, 9.0D-17, -1.6D-31, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.399080 1 C s 10 -1.002155 1 C s + 21 -0.408179 2 H s 23 -0.408179 3 H s + 25 -0.408179 4 H s 2 0.185839 1 C s + + Vector 7 Occ=0.000000D+00 E= 6.303505D-02 Symmetry=e' + MO Center= -6.4D-02, 5.8D-02, 5.7D-18, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.029675 1 C px 7 -0.343286 1 C px + 3 -0.297162 1 C px 25 -0.186110 4 H s + + Vector 8 Occ=0.000000D+00 E= 6.303505D-02 Symmetry=e' + MO Center= 6.4D-02, -5.8D-02, -6.3D-18, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.029675 1 C py 8 -0.343286 1 C py + 4 -0.297162 1 C py 23 -0.183941 3 H s + + Vector 9 Occ=0.000000D+00 E= 7.783001D-02 Symmetry=a2" + MO Center= -1.3D-17, 1.6D-17, 4.3D-18, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.108504 1 C pz 9 -0.513318 1 C pz + 5 -0.325688 1 C pz + + Vector 10 Occ=0.000000D+00 E= 1.377638D-01 Symmetry=e' + MO Center= 9.6D-02, 6.0D-02, -3.7D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.150647 2 H s 23 -1.284939 3 H s + 8 -1.226321 1 C py 7 -0.978212 1 C px + 25 -0.865707 4 H s 12 -0.485661 1 C py + 11 -0.387403 1 C px 4 -0.203229 1 C py + 3 -0.162112 1 C px + + Vector 11 Occ=0.000000D+00 E= 1.377638D-01 Symmetry=e' + MO Center= -9.6D-02, -6.0D-02, -2.0D-17, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.983537 4 H s 23 -1.741493 3 H s + 7 1.226321 1 C px 8 -0.978212 1 C py + 11 0.485661 1 C px 12 -0.387403 1 C py + 21 -0.242044 2 H s 3 0.203229 1 C px + 4 -0.162112 1 C py + + Vector 12 Occ=0.000000D+00 E= 1.701746D-01 Symmetry=a1' + MO Center= 4.6D-14, 4.4D-15, -4.2D-18, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.392764 1 C s 10 1.523245 1 C s + 21 -1.489571 2 H s 23 -1.489571 3 H s + 25 -1.489571 4 H s + + Vector 13 Occ=0.000000D+00 E= 6.290194D-01 Symmetry=e' + MO Center= 8.9D-02, 1.1D-01, -1.5D-32, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.339700 1 C py 7 -1.221385 1 C px + 4 -0.693989 1 C py 3 0.632700 1 C px + 12 -0.468884 1 C py 11 0.427475 1 C px + 22 0.254420 3 H s 23 0.252939 3 H s + 24 -0.241200 4 H s 25 -0.239796 4 H s + + Vector 14 Occ=0.000000D+00 E= 6.290194D-01 Symmetry=e' + MO Center= -8.9D-02, -1.1D-01, 6.7D-18, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.339700 1 C px 8 1.221385 1 C py + 3 -0.693989 1 C px 4 -0.632700 1 C py + 11 -0.468884 1 C px 12 -0.427475 1 C py + 20 -0.286146 2 H s 21 -0.284481 2 H s + 15 -0.156183 1 C dxy 24 0.154521 4 H s + + Vector 15 Occ=0.000000D+00 E= 6.324691D-01 Symmetry=a2" + MO Center= -9.4D-30, -1.2D-29, -8.2D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.359746 1 C pz 5 -1.130686 1 C pz + 13 -0.570701 1 C pz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 10 11 + overlap 1.000 0.999 0.988 0.988 0.970 0.984 0.845 0.845 0.971 0.971 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 9 12 14 13 15 16 18 17 19 21 + overlap 0.960 0.984 0.882 0.882 0.983 0.999 0.911 0.911 0.999 0.893 + + + alpha 21 22 23 24 25 + beta 20 22 24 23 25 + overlap 0.893 0.999 0.874 0.874 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7553 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.269658297302 0.000000000000 0.000000000000 + 0.000000000000 6.269658297302 0.000000000000 + 0.000000000000 0.000000000000 12.539316594605 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -4.000000 9.000000 + + 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 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -5.463106 -6.070974 -5.613111 6.220979 + 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 -5.463106 -6.070974 -5.613111 6.220979 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -6.768269 -4.608108 -2.160161 0.000000 + + + Task times cpu: 1.1s wall: 1.8s + + + 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: 340 340 6603 1362 3939 0 0 0 +number of processes/call 1.35e+00 1.21e+00 1.17e+00 0.00e+00 0.00e+00 +bytes total: 4.91e+06 1.12e+06 2.83e+06 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 1.97e+06 2.80e+05 1.17e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 187416 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 23 51 + current total bytes 0 0 + maximum total bytes 1194184 22511456 + maximum total K-bytes 1195 22512 + maximum total M-bytes 2 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, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 1.1s wall: 3.1s diff --git a/QA/tests/sogga11_h2o/sogga11_h2o.nw b/QA/tests/sogga11_h2o/sogga11_h2o.nw new file mode 100644 index 0000000000..a210e9fffb --- /dev/null +++ b/QA/tests/sogga11_h2o/sogga11_h2o.nw @@ -0,0 +1,23 @@ +echo +start sogga11_h2o + +title "sogga11_h2o" + +geometry units angstroms + O 0.000000 0.000000 0.000000 + H 0.000000 0.000000 0.956914 + H 0.926363 0.000000 -0.239868 +end +basis + H library 6-31+G* + O library 6-31+G* +end +dft + iterations 50 + print intermediate energy info + xc sogga11 + decomp + grid lebedev 99 14 + direct +end +task dft diff --git a/QA/tests/sogga11_h2o/sogga11_h2o.out b/QA/tests/sogga11_h2o/sogga11_h2o.out new file mode 100644 index 0000000000..c420fe4de6 --- /dev/null +++ b/QA/tests/sogga11_h2o/sogga11_h2o.out @@ -0,0 +1,624 @@ + argument 1 = sogga11_h2o.nw + + + +============================== echo of input deck ============================== +echo +start sogga11_h2o + +title "sogga11_h2o" + +geometry units angstroms + O 0.000000 0.000000 0.000000 + H 0.000000 0.000000 0.956914 + H 0.926363 0.000000 -0.239868 +end +basis + H library 6-31+G* + O library 6-31+G* +end +dft + iterations 50 + print intermediate energy info + xc sogga11 + decomp + grid lebedev 99 14 + direct +end +task dft +================================================================================ + + + + + + + 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 = Thu Feb 2 10:36:16 2012 + + compiled = Thu_Feb_02_10:21:16_2012 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + input = sogga11_h2o.nw + prefix = sogga11_h2o. + data base = ./sogga11_h2o.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 + ------------------- + + + sogga11_h2o + ----------- + + 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 0.11714535 + 2 H 1.0000 0.75670925 0.00000000 -0.46858141 + 3 H 1.0000 -0.75670925 0.00000000 -0.46858141 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1977189738 + + 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 0.95691 + 2 Stretch 1 3 0.95691 + 3 Bend 2 1 3 104.51706 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.11714535 + H 0.75670925 0.00000000 -0.46858141 + H -0.75670925 0.00000000 -0.46858141 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.80831 | 0.95691 + 3 H | 1 O | 1.80831 | 0.95691 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.52 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + 6 S 8.45000000E-02 1.000000 + + 7 P 8.45000000E-02 1.000000 + + 8 D 8.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31+G* 2 2 2s + O 6-31+G* 8 19 4s3p1d + + + + NWChem DFT Module + ----------------- + + + sogga11_h2o + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 23 + number of shells: 12 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11 Method XC Functional + SOGGA11 gradient correction 1.000 + SOGGA11 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 99 5.0 590 + H 0.35 99 6.0 590 + Grid pruning is: on + Number of quadrature shells: 198 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.75320674 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.922816 + 1-e energy = -121.661700 + 2-e energy = 36.541164 + HOMO = -0.479041 + LUMO = 0.081060 + + + 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 b1 + 11 a1 12 b1 13 a1 14 b1 15 b2 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Grid_pts file = ./sogga11_h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 69691 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12958078 + Stack Space remaining (MW): 13.11 13106962 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3737740720 -8.56D+01 3.19D-02 4.45D-01 0.2 + d= 0,ls=0.0,diis 2 -76.3580191075 1.58D-02 1.74D-02 5.79D-01 0.2 + d= 0,ls=0.0,diis 3 -76.4048360528 -4.68D-02 4.54D-03 5.96D-02 0.3 + d= 0,ls=0.0,diis 4 -76.4101422011 -5.31D-03 8.79D-04 4.00D-04 0.3 + d= 0,ls=0.0,diis 5 -76.4101897452 -4.75D-05 3.24D-04 4.69D-06 0.3 + d= 0,ls=0.0,diis 6 -76.4101910837 -1.34D-06 5.18D-05 8.57D-07 0.4 + d= 0,ls=0.0,diis 7 -76.4101911946 -1.11D-07 1.42D-05 8.89D-08 0.4 + d= 0,ls=0.0,diis 8 -76.4101912042 -9.64D-09 3.15D-06 2.52D-09 0.5 + + + Total DFT energy = -76.410191204243 + One electron energy = -123.150199152664 + Coulomb energy = 46.878990654671 + Exchange energy = -8.487188902101 + Correlation energy = -0.849512777949 + Nuclear repulsion energy = 9.197718973800 + + Numeric. integr. density = 10.000000293058 + + Total iterative time = 0.4s + + + + 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=-1.877539D+01 Symmetry=a1 + MO Center= 2.2D-18, -2.1D-19, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.991452 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.157525D-01 Symmetry=a1 + MO Center= 8.9D-17, -8.8D-18, -1.0D-01, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.469084 1 O s 6 0.395790 1 O s + 1 -0.205183 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.781479D-01 Symmetry=b1 + MO Center= -4.2D-17, -3.0D-20, -1.0D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.533085 1 O px 7 0.256528 1 O px + 20 0.242584 2 H s 22 -0.242584 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.231033D-01 Symmetry=a1 + MO Center= 8.7D-18, -9.2D-17, 2.2D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.567514 1 O pz 6 0.327114 1 O s + 9 0.324621 1 O pz 2 0.199570 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.446085D-01 Symmetry=b2 + MO Center= 9.7D-18, -1.6D-17, 9.6D-02, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.655031 1 O py 8 0.433469 1 O py + + Vector 6 Occ=0.000000D+00 E= 5.462468D-02 Symmetry=a1 + MO Center= 1.6D-15, 2.7D-17, -5.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.159926 1 O s 21 -0.691962 2 H s + 23 -0.691962 3 H s 10 -0.415298 1 O s + 9 -0.344843 1 O pz 5 -0.284059 1 O pz + 2 0.157756 1 O s + + Vector 7 Occ=0.000000D+00 E= 1.569729D-01 Symmetry=b1 + MO Center= -1.4D-15, 3.4D-17, -5.4D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.300780 2 H s 23 -1.300780 3 H s + 7 -0.688474 1 O px 3 -0.474595 1 O px + 20 0.154520 2 H s 22 -0.154520 3 H s + + Vector 8 Occ=0.000000D+00 E= 2.490397D-01 Symmetry=b1 + MO Center= 3.7D-14, 1.0D-17, 6.7D-01, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.753595 1 O px 21 -1.349559 2 H s + 23 1.349559 3 H s 7 0.203814 1 O px + + Vector 9 Occ=0.000000D+00 E= 2.499069D-01 Symmetry=a1 + MO Center= -3.5D-14, 1.0D-18, 9.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.068871 1 O pz 10 0.576100 1 O s + 6 -0.437562 1 O s 9 -0.291093 1 O pz + 5 -0.283716 1 O pz + + Vector 10 Occ=0.000000D+00 E= 2.539282D-01 Symmetry=b2 + MO Center= -6.6D-19, -1.4D-19, 1.2D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.140147 1 O py 4 -0.338295 1 O py + 8 -0.332322 1 O py + + Vector 11 Occ=0.000000D+00 E= 2.976171D-01 Symmetry=a1 + MO Center= -4.3D-15, 1.1D-17, -6.9D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.405005 1 O s 21 -2.351854 2 H s + 23 -2.351854 3 H s 13 -1.378122 1 O pz + 6 0.843328 1 O s 9 -0.526061 1 O pz + 20 -0.190590 2 H s 22 -0.190590 3 H s + + Vector 12 Occ=0.000000D+00 E= 9.094666D-01 Symmetry=b1 + MO Center= -4.6D-15, -2.0D-17, -3.5D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.844549 2 H s 23 1.844549 3 H s + 11 0.884403 1 O px 20 0.783679 2 H s + 22 -0.783679 3 H s 3 -0.541860 1 O px + 16 -0.401012 1 O dxz 7 0.370795 1 O px + + Vector 13 Occ=0.000000D+00 E= 1.005501D+00 Symmetry=a1 + MO Center= 2.9D-15, -6.7D-17, -4.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.185524 2 H s 23 2.185524 3 H s + 10 -1.966168 1 O s 6 -1.765874 1 O s + 9 0.802744 1 O pz 2 0.745134 1 O s + 20 -0.701610 2 H s 22 -0.701610 3 H s + 13 0.658726 1 O pz 5 -0.623007 1 O pz + + Vector 14 Occ=0.000000D+00 E= 1.126411D+00 Symmetry=b1 + MO Center= -4.0D-16, -4.3D-17, 2.9D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.683535 1 O px 11 -0.814187 1 O px + 3 -0.808134 1 O px 20 -0.361818 2 H s + 22 0.361818 3 H s 16 0.282333 1 O dxz + + Vector 15 Occ=0.000000D+00 E= 1.150986D+00 Symmetry=b2 + MO Center= 8.3D-17, -3.7D-15, 1.0D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.490966 1 O py 4 -0.943543 1 O py + 12 -0.797633 1 O py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09749815 + + moments of inertia (a.u.) + ------------------ + 2.193095372038 0.000000000000 0.000000000000 + 0.000000000000 6.314743204129 0.000000000000 + 0.000000000000 0.000000000000 4.121647832091 + + 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 -0.858827 -0.429414 -0.429414 0.000000 + + 2 2 0 0 -3.192036 -3.640841 -3.640841 4.089646 + 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 -5.689439 -2.844719 -2.844719 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.673482 -3.316858 -3.316858 1.960233 + + + Task times cpu: 0.5s wall: 1.2s + + + 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: 190 190 2039 586 862 0 0 0 +number of processes/call 1.53e+00 1.27e+00 1.38e+00 0.00e+00 0.00e+00 +bytes total: 1.86e+06 5.22e+05 9.29e+05 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 6.16e+05 1.08e+05 3.31e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 109768 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 23 51 + current total bytes 0 0 + maximum total bytes 1192856 22510520 + maximum total K-bytes 1193 22511 + maximum total M-bytes 2 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, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 0.5s wall: 2.5s diff --git a/QA/tests/sogga11x_ch3/sogga11x_ch3.nw b/QA/tests/sogga11x_ch3/sogga11x_ch3.nw new file mode 100644 index 0000000000..20e46d96be --- /dev/null +++ b/QA/tests/sogga11x_ch3/sogga11x_ch3.nw @@ -0,0 +1,27 @@ +echo + +start sogga11x_ch3 +title sogga11x_ch3 + +geometry units angstroms +C 0.000000 0.000000 0.000000 +H 0.000000 1.078000 0.000000 +H 0.933000 -0.539000 0.000000 +H -0.933000 -0.539000 0.000000 +end + +basis + H library 6-31+G* + C library 6-31+G* +end + +dft + mult 2 + iterations 50 + print intermediate energy info + xc sogga11-x + decomp + grid lebedev 99 14 + direct +end +task dft diff --git a/QA/tests/sogga11x_ch3/sogga11x_ch3.out b/QA/tests/sogga11x_ch3/sogga11x_ch3.out new file mode 100644 index 0000000000..810a97f7b4 --- /dev/null +++ b/QA/tests/sogga11x_ch3/sogga11x_ch3.out @@ -0,0 +1,814 @@ + argument 1 = sogga11x_ch3.nw + + + +============================== echo of input deck ============================== +echo + +start sogga11x_ch3 +title sogga11x_ch3 + +geometry units angstroms +C 0.000000 0.000000 0.000000 +H 0.000000 1.078000 0.000000 +H 0.933000 -0.539000 0.000000 +H -0.933000 -0.539000 0.000000 +end + +basis + H library 6-31+G* + C library 6-31+G* +end + +dft + mult 2 + iterations 50 + print intermediate energy info + xc sogga11-x + decomp + grid lebedev 99 14 + direct +end +task dft +================================================================================ + + + + + + + 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 = Thu Feb 2 10:48:02 2012 + + compiled = Thu_Feb_02_10:21:16_2012 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + input = sogga11x_ch3.nw + prefix = sogga11x_ch3. + data base = ./sogga11x_ch3.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 + ------------------- + + + sogga11x_ch3 + ------------ + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + D3H symmetry detected + + ------ + auto-z + ------ + Looking for out-of-plane bends + + + 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 + 2 H 1.0000 0.76202621 0.76202621 0.00000000 + 3 H 1.0000 0.27892095 -1.04094716 0.00000000 + 4 H 1.0000 -1.04094716 0.27892095 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.6892125313 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D3h + Group number 27 + Group order 12 + 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 1.07767 + 2 Stretch 1 3 1.07767 + 3 Stretch 1 4 1.07767 + 4 Bend 2 1 3 120.00000 + 5 Bend 2 1 4 120.00000 + 6 Bend 3 1 4 120.00000 + 7 Torsion 2 1 3 4 180.00000 + 8 Torsion 2 1 4 3 180.00000 + 9 Torsion 3 1 2 4 180.00000 + 10 Torsion 2 4 1 3 180.00000 + 11 Torsion 3 2 1 4 180.00000 + 12 Torsion 2 3 1 4 180.00000 + + + XYZ format geometry + ------------------- + 4 + geometry + C 0.00000000 0.00000000 0.00000000 + H 0.76202621 0.76202621 0.00000000 + H 0.27892095 -1.04094716 0.00000000 + H -1.04094716 0.27892095 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.03650 | 1.07767 + 3 H | 1 C | 2.03650 | 1.07767 + 4 H | 1 C | 2.03650 | 1.07767 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 120.00 + 2 H | 1 C | 4 H | 120.00 + 3 H | 1 C | 4 H | 120.00 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + 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 + + 6 S 4.38000000E-02 1.000000 + + 7 P 4.38000000E-02 1.000000 + + 8 D 8.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31+G* 2 2 2s + C 6-31+G* 8 19 4s3p1d + + + + NWChem DFT Module + ----------------- + + + sogga11x_ch3 + + + Caching 1-el integrals + Rotation of axis + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 25 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11-X Method XC Functional + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + SOGGA11-X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 99 7.0 590 + H 0.35 99 6.0 590 + Grid pruning is: on + Number of quadrature shells: 198 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.169567 + LUMO = 0.073149 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 e' 4 e' 5 a2" + 6 a1' 7 e' 8 e' 9 a2" 10 a1' + 11 e' 12 e' 13 e' 14 e' 15 a2" + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 e' 4 e' 5 a2" + 6 a1' 7 e' 8 e' 9 a2" 10 a1' + 11 e' 12 e' 13 e' 14 e' 15 a2" + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Grid_pts file = ./sogga11x_ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 69671 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12957928 + Stack Space remaining (MW): 13.11 13106848 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.8170225421 -4.95D+01 3.65D-03 1.14D-02 0.3 + 3.00D-03 1.54D-02 + d= 0,ls=0.0,diis 2 -39.8256602583 -8.64D-03 5.09D-04 1.79D-04 0.4 + 9.06D-04 5.91D-04 + d= 0,ls=0.0,diis 3 -39.8258737462 -2.13D-04 4.05D-04 2.14D-04 0.5 + 1.69D-04 5.91D-05 + d= 0,ls=0.0,diis 4 -39.8259563795 -8.26D-05 1.03D-04 1.65D-06 0.7 + 1.73D-04 1.45D-05 + d= 0,ls=0.0,diis 5 -39.8259659216 -9.54D-06 3.72D-05 2.64D-07 0.8 + 4.33D-05 2.84D-07 + d= 0,ls=0.0,diis 6 -39.8259663778 -4.56D-07 3.10D-06 2.58D-09 0.9 + 2.04D-06 6.57D-10 + + + Total DFT energy = -39.825966377751 + One electron energy = -71.576685778987 + Coulomb energy = 28.532094554452 + Exchange energy = -5.889525361491 + Correlation energy = -0.581062322981 + Nuclear repulsion energy = 9.689212531256 + + Numeric. integr. density = 8.999999948562 + + Total iterative time = 0.8s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1' 2.0 2.0 + a1" 0.0 0.0 + a2' 0.0 0.0 + a2" 1.0 0.0 + e' 2.0 2.0 + e" 0.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.046718D+01 Symmetry=a1' + MO Center= 3.1D-18, 9.1D-19, 1.5D-22, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.994862 1 C s + + Vector 2 Occ=1.000000D+00 E=-7.710783D-01 Symmetry=a1' + MO Center= 1.1D-16, 7.2D-17, 7.6D-20, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.406761 1 C s 2 0.393563 1 C s + 1 -0.202382 1 C s + + Vector 3 Occ=1.000000D+00 E=-4.750397D-01 Symmetry=e' + MO Center= 1.8D-02, 2.5D-01, 7.6D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.412688 1 C px 20 0.263038 2 H s + 24 -0.216609 4 H s 7 0.200013 1 C px + 4 0.188227 1 C py 21 0.174050 2 H s + + Vector 4 Occ=1.000000D+00 E=-4.750397D-01 Symmetry=e' + MO Center= -1.8D-02, -2.5D-01, 1.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.412688 1 C py 22 -0.276924 3 H s + 8 0.200013 1 C py 3 -0.188227 1 C px + 23 -0.183238 3 H s 24 0.178671 4 H s + + Vector 5 Occ=1.000000D+00 E=-2.728789D-01 Symmetry=a2" + MO Center= 1.7D-18, -6.4D-17, 2.0D-18, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.582134 1 C pz 9 0.489043 1 C pz + + Vector 6 Occ=0.000000D+00 E= 4.123746D-02 Symmetry=a1' + MO Center= 3.8D-16, -6.2D-17, 4.0D-18, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.469157 1 C s 6 -0.698456 1 C s + + Vector 7 Occ=0.000000D+00 E= 7.097407D-02 Symmetry=e' + MO Center= 1.2D-01, 5.1D-03, 1.9D-34, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.101527 1 C px 12 -0.484741 1 C py + 25 0.271571 4 H s 23 -0.171995 3 H s + + Vector 8 Occ=0.000000D+00 E= 7.097407D-02 Symmetry=e' + MO Center= -1.2D-01, -5.1D-03, 1.5D-33, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.101527 1 C py 11 0.484741 1 C px + 21 -0.256093 2 H s 23 0.214282 3 H s + + Vector 9 Occ=0.000000D+00 E= 8.860864D-02 Symmetry=a2" + MO Center= 2.0D-32, -2.4D-31, -5.7D-18, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.148903 1 C pz 9 -0.420617 1 C pz + 5 -0.222709 1 C pz + + Vector 10 Occ=0.000000D+00 E= 2.209621D-01 Symmetry=a1' + MO Center= -1.1D-16, -9.2D-16, -9.0D-19, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.376988 1 C s 21 -1.466693 2 H s + 23 -1.466693 3 H s 25 -1.466693 4 H s + 10 1.185976 1 C s + + Vector 11 Occ=0.000000D+00 E= 2.310959D-01 Symmetry=e' + MO Center= 5.9D-02, 3.1D-01, 3.7D-32, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.013793 2 H s 25 -1.543056 4 H s + 7 -1.421579 1 C px 8 -0.753035 1 C py + 23 -0.470738 3 H s 11 -0.325500 1 C px + 3 -0.272248 1 C px 12 -0.172423 1 C py + + Vector 12 Occ=0.000000D+00 E= 2.310959D-01 Symmetry=e' + MO Center= -5.9D-02, -3.1D-01, 2.4D-17, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 2.053548 3 H s 25 -1.434445 4 H s + 8 1.421579 1 C py 7 -0.753035 1 C px + 21 -0.619103 2 H s 12 0.325500 1 C py + 4 0.272248 1 C py 11 -0.172423 1 C px + + Vector 13 Occ=0.000000D+00 E= 6.894055D-01 Symmetry=e' + MO Center= -7.1D-02, 1.2D-01, -1.7D-17, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.719780 1 C py 4 -0.928049 1 C py + 12 -0.545026 1 C py 22 0.335484 3 H s + 7 -0.226624 1 C px 20 -0.205956 2 H s + 23 0.188468 3 H s + + Vector 14 Occ=0.000000D+00 E= 6.894055D-01 Symmetry=e' + MO Center= 7.1D-02, -1.2D-01, 4.5D-18, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.719780 1 C px 3 -0.928049 1 C px + 11 -0.545026 1 C px 24 0.312600 4 H s + 20 -0.268474 2 H s 8 0.226624 1 C py + 25 0.175613 4 H s 21 -0.150823 2 H s + + Vector 15 Occ=0.000000D+00 E= 7.150183D-01 Symmetry=a2" + MO Center= 1.0D-30, -6.5D-31, 2.8D-20, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.394375 1 C pz 5 -1.094020 1 C pz + 13 -0.553418 1 C pz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.044903D+01 Symmetry=a1' + MO Center= 1.3D-18, -4.9D-18, 2.4D-21, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.994833 1 C s + + Vector 2 Occ=1.000000D+00 E=-7.234606D-01 Symmetry=a1' + MO Center= 1.0D-16, 3.2D-16, 2.7D-20, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.381993 1 C s 6 0.356263 1 C s + 1 -0.196716 1 C s 20 0.156986 2 H s + 22 0.156986 3 H s 24 0.156986 4 H s + + Vector 3 Occ=1.000000D+00 E=-4.633352D-01 Symmetry=e' + MO Center= -2.7D-01, 2.4D-03, -5.5D-19, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.405701 1 C px 24 -0.288975 4 H s + 25 -0.201548 4 H s 7 0.189095 1 C px + 22 0.176315 3 H s 4 -0.165959 1 C py + + Vector 4 Occ=1.000000D+00 E=-4.633352D-01 Symmetry=e' + MO Center= 2.7D-01, -2.4D-03, -9.6D-34, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.405701 1 C py 20 0.268636 2 H s + 22 -0.231884 3 H s 8 0.189095 1 C py + 21 0.187362 2 H s 3 0.165959 1 C px + 23 -0.161729 3 H s + + Vector 5 Occ=0.000000D+00 E=-5.963780D-02 Symmetry=a2" + MO Center= 4.6D-34, 3.7D-35, -2.2D-20, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.487479 1 C pz 5 0.407478 1 C pz + 9 0.375518 1 C pz + + Vector 6 Occ=0.000000D+00 E= 3.144295D-02 Symmetry=a1' + MO Center= -9.7D-17, -1.2D-16, 1.3D-33, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.570065 1 C s 6 -0.542458 1 C s + 21 -0.205432 2 H s 23 -0.205432 3 H s + 25 -0.205432 4 H s + + Vector 7 Occ=0.000000D+00 E= 6.116714D-02 Symmetry=e' + MO Center= 1.3D-01, -3.6D-02, 7.6D-18, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.177882 1 C px 25 0.338432 4 H s + 12 -0.317638 1 C py 23 -0.169686 3 H s + 21 -0.168746 2 H s + + Vector 8 Occ=0.000000D+00 E= 6.116714D-02 Symmetry=e' + MO Center= -1.3D-01, 3.6D-02, -1.9D-18, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.177882 1 C py 11 0.317638 1 C px + 21 -0.293362 2 H s 23 0.292819 3 H s + + Vector 9 Occ=0.000000D+00 E= 8.093438D-02 Symmetry=a2" + MO Center= 8.4D-18, 3.7D-18, -1.4D-18, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.077955 1 C pz 9 -0.683288 1 C pz + 5 -0.320366 1 C pz + + Vector 10 Occ=0.000000D+00 E= 2.333735D-01 Symmetry=a1' + MO Center= -1.1D-13, -1.9D-13, 1.6D-18, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.476720 1 C s 21 -1.487467 2 H s + 23 -1.487467 3 H s 25 -1.487467 4 H s + 10 1.089880 1 C s 2 0.160271 1 C s + + Vector 11 Occ=0.000000D+00 E= 2.365151D-01 Symmetry=e' + MO Center= -3.3D-01, 1.0D-02, 6.3D-30, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.091905 4 H s 7 1.514167 1 C px + 23 -1.256301 3 H s 21 -0.835604 2 H s + 8 -0.600202 1 C py 11 0.309535 1 C px + 3 0.290675 1 C px + + Vector 12 Occ=0.000000D+00 E= 2.365151D-01 Symmetry=e' + MO Center= 3.3D-01, -1.0D-02, 1.0D-29, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.933087 2 H s 23 -1.690198 3 H s + 8 -1.514167 1 C py 7 -0.600202 1 C px + 12 -0.309535 1 C py 4 -0.290675 1 C py + 25 -0.242890 4 H s + + Vector 13 Occ=0.000000D+00 E= 6.888797D-01 Symmetry=e' + MO Center= 1.3D-01, 6.2D-02, -5.6D-33, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.397489 1 C px 8 -1.000105 1 C py + 3 -0.757605 1 C px 4 0.542176 1 C py + 11 -0.441026 1 C px 24 0.329690 4 H s + 12 0.315618 1 C py 22 -0.272104 3 H s + 25 0.156687 4 H s + + Vector 14 Occ=0.000000D+00 E= 6.888797D-01 Symmetry=e' + MO Center= -1.3D-01, -6.2D-02, 9.2D-18, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.397489 1 C py 7 1.000105 1 C px + 4 -0.757605 1 C py 3 -0.542176 1 C px + 12 -0.441026 1 C py 20 -0.347446 2 H s + 11 -0.315618 1 C px 22 0.223594 3 H s + 21 -0.165125 2 H s 15 -0.159020 1 C dxy + + Vector 15 Occ=0.000000D+00 E= 7.462885D-01 Symmetry=a2" + MO Center= -8.8D-31, -4.3D-31, -2.5D-19, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.323808 1 C pz 5 -1.147469 1 C pz + 13 -0.488834 1 C pz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 + overlap 1.000 0.999 0.728 0.728 0.932 0.997 0.988 0.988 0.931 0.995 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 14 13 15 16 18 17 19 20 + overlap 0.760 0.760 0.730 0.730 0.995 0.999 0.957 0.957 0.999 0.954 + + + alpha 21 22 23 24 25 + beta 21 22 24 23 25 + overlap 0.954 0.999 0.994 0.994 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7530 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.269658297302 0.000000000000 0.000000000000 + 0.000000000000 6.269658297302 0.000000000000 + 0.000000000000 0.000000000000 12.539316594605 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -4.000000 9.000000 + + 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 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -5.354979 -6.138226 -5.437733 6.220979 + 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 -5.354979 -6.138226 -5.437733 6.220979 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -6.934380 -4.848471 -2.085908 0.000000 + + + Task times cpu: 0.9s wall: 1.7s + + + 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: 306 306 5456 1231 3112 0 0 0 +number of processes/call 1.37e+00 1.21e+00 1.19e+00 0.00e+00 0.00e+00 +bytes total: 4.15e+06 9.81e+05 2.29e+06 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 1.68e+06 2.45e+05 9.63e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 187416 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 23 51 + current total bytes 0 0 + maximum total bytes 1194184 22511456 + maximum total K-bytes 1195 22512 + maximum total M-bytes 2 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, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 0.9s wall: 3.0s diff --git a/QA/tests/sogga11x_h2o/sogga11x_h2o.nw b/QA/tests/sogga11x_h2o/sogga11x_h2o.nw new file mode 100644 index 0000000000..f96100bfcd --- /dev/null +++ b/QA/tests/sogga11x_h2o/sogga11x_h2o.nw @@ -0,0 +1,25 @@ +echo + +start sogga11x_h2o +title sogga11x_h2o + +geometry units angstroms + O 0.000000 0.000000 0.000000 + H 0.000000 0.000000 0.956914 + H 0.926363 0.000000 -0.239868 +end + +basis + H library 6-31+G* + O library 6-31+G* +end + +dft + iterations 50 + print intermediate energy info + xc sogga11-x + decomp + grid lebedev 99 14 + direct +end +task dft diff --git a/QA/tests/sogga11x_h2o/sogga11x_h2o.out b/QA/tests/sogga11x_h2o/sogga11x_h2o.out new file mode 100644 index 0000000000..1c4dfe4df7 --- /dev/null +++ b/QA/tests/sogga11x_h2o/sogga11x_h2o.out @@ -0,0 +1,626 @@ + argument 1 = sogga11x_h2o.nw + + + +============================== echo of input deck ============================== +echo + +start sogga11x_h2o +title sogga11x_h2o + +geometry units angstroms + O 0.000000 0.000000 0.000000 + H 0.000000 0.000000 0.956914 + H 0.926363 0.000000 -0.239868 +end + +basis + H library 6-31+G* + O library 6-31+G* +end + +dft + iterations 50 + print intermediate energy info + xc sogga11-x + decomp + grid lebedev 99 14 + direct +end +task dft +================================================================================ + + + + + + + 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 = Thu Feb 2 10:43:00 2012 + + compiled = Thu_Feb_02_10:21:16_2012 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + input = sogga11x_h2o.nw + prefix = sogga11x_h2o. + data base = ./sogga11x_h2o.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 + ------------------- + + + sogga11x_h2o + ------------ + + 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 0.11714535 + 2 H 1.0000 0.75670925 0.00000000 -0.46858141 + 3 H 1.0000 -0.75670925 0.00000000 -0.46858141 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1977189738 + + 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 0.95691 + 2 Stretch 1 3 0.95691 + 3 Bend 2 1 3 104.51706 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.11714535 + H 0.75670925 0.00000000 -0.46858141 + H -0.75670925 0.00000000 -0.46858141 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.80831 | 0.95691 + 3 H | 1 O | 1.80831 | 0.95691 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.52 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + 6 S 8.45000000E-02 1.000000 + + 7 P 8.45000000E-02 1.000000 + + 8 D 8.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31+G* 2 2 2s + O 6-31+G* 8 19 4s3p1d + + + + NWChem DFT Module + ----------------- + + + sogga11x_h2o + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 23 + number of shells: 12 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA11-X Method XC Functional + Hartree-Fock (Exact) Exchange 0.402 + SOGGA11-X gradient correction 1.000 + SOGGA11-X Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 99 5.0 590 + H 0.35 99 6.0 590 + Grid pruning is: on + Number of quadrature shells: 198 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.75320674 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.922816 + 1-e energy = -121.661700 + 2-e energy = 36.541164 + HOMO = -0.479041 + LUMO = 0.081060 + + + 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 b1 + 11 a1 12 b1 13 a1 14 b1 15 b2 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Grid_pts file = ./sogga11x_h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 69681 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12958078 + Stack Space remaining (MW): 13.11 13106962 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.3525920119 -8.56D+01 2.53D-02 3.76D-01 0.2 + d= 0,ls=0.0,diis 2 -76.3529742062 -3.82D-04 1.19D-02 4.45D-01 0.2 + d= 0,ls=0.0,diis 3 -76.3926953999 -3.97D-02 1.33D-03 4.27D-03 0.3 + d= 0,ls=0.0,diis 4 -76.3930954160 -4.00D-04 2.05D-04 3.01D-05 0.3 + d= 0,ls=0.0,diis 5 -76.3930988960 -3.48D-06 2.84D-05 5.62D-07 0.4 + d= 0,ls=0.0,diis 6 -76.3930989614 -6.54D-08 2.82D-06 9.77D-10 0.4 + + + Total DFT energy = -76.393098961352 + One electron energy = -122.824539729107 + Coulomb energy = 46.514636992783 + Exchange energy = -8.551582539396 + Correlation energy = -0.729332659433 + Nuclear repulsion energy = 9.197718973800 + + Numeric. integr. density = 10.000000314696 + + Total iterative time = 0.3s + + + + 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=-1.953734D+01 Symmetry=a1 + MO Center= 7.8D-19, 4.8D-21, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.994158 1 O s + + Vector 2 Occ=2.000000D+00 E=-1.131121D+00 Symmetry=a1 + MO Center= 8.7D-18, 3.6D-34, -7.5D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.479670 1 O s 6 0.436843 1 O s + 1 -0.209567 1 O s + + Vector 3 Occ=2.000000D+00 E=-6.012530D-01 Symmetry=b1 + MO Center= 1.4D-17, 1.3D-17, -9.9D-02, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.517372 1 O px 7 0.290074 1 O px + 20 0.236528 2 H s 22 -0.236528 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.559498D-01 Symmetry=a1 + MO Center= -7.8D-18, -5.4D-17, 2.0D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.554830 1 O pz 9 0.360618 1 O pz + 6 0.298034 1 O s 2 0.184602 1 O s + + Vector 5 Occ=2.000000D+00 E=-3.759601D-01 Symmetry=b2 + MO Center= 1.2D-16, -3.9D-18, 9.7D-02, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.635020 1 O py 8 0.454950 1 O py + + Vector 6 Occ=0.000000D+00 E= 5.674454D-02 Symmetry=a1 + MO Center= -2.6D-16, -3.3D-18, -6.8D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.514751 1 O s 6 -0.974644 1 O s + 13 -0.537523 1 O pz 9 0.224866 1 O pz + 5 0.202203 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.400070D-01 Symmetry=b1 + MO Center= 3.5D-16, -2.3D-17, 9.3D-02, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.194439 1 O px 7 -0.516238 1 O px + 3 -0.272469 1 O px + + Vector 8 Occ=0.000000D+00 E= 1.736200D-01 Symmetry=a1 + MO Center= -6.3D-15, 1.3D-18, 8.4D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.366797 1 O pz 6 -0.767110 1 O s + 21 0.557056 2 H s 23 0.557056 3 H s + 9 -0.293540 1 O pz 5 -0.159361 1 O pz + + Vector 9 Occ=0.000000D+00 E= 1.770704D-01 Symmetry=b2 + MO Center= -4.8D-18, -1.8D-21, 1.2D-01, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.210990 1 O py 8 -0.479532 1 O py + 4 -0.251813 1 O py + + Vector 10 Occ=0.000000D+00 E= 2.362306D-01 Symmetry=b1 + MO Center= 2.9D-14, 1.0D-17, -3.8D-03, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.957099 2 H s 23 -1.957099 3 H s + 11 -1.367137 1 O px 7 -0.649351 1 O px + 3 -0.276126 1 O px 20 0.159074 2 H s + 22 -0.159074 3 H s + + Vector 11 Occ=0.000000D+00 E= 2.744475D-01 Symmetry=a1 + MO Center= -2.2D-14, -2.9D-18, -4.7D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.298014 1 O s 21 -2.478757 2 H s + 23 -2.478757 3 H s 13 -1.066143 1 O pz + 6 0.900230 1 O s 9 -0.674777 1 O pz + 5 -0.244739 1 O pz 20 -0.154229 2 H s + 22 -0.154229 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.025589D+00 Symmetry=b1 + MO Center= 5.2D-15, -3.0D-17, -2.9D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.759886 2 H s 23 -1.759886 3 H s + 11 -0.907172 1 O px 20 -0.811502 2 H s + 22 0.811502 3 H s 3 0.505124 1 O px + 16 0.427849 1 O dxz 7 -0.209798 1 O px + + Vector 13 Occ=0.000000D+00 E= 1.127967D+00 Symmetry=a1 + MO Center= -4.9D-15, -6.2D-16, -4.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.215988 1 O s 21 -2.071577 2 H s + 23 -2.071577 3 H s 10 1.676509 1 O s + 2 -0.921275 1 O s 9 -0.830893 1 O pz + 5 0.647645 1 O pz 20 0.630864 2 H s + 22 0.630864 3 H s 13 -0.616069 1 O pz + + Vector 14 Occ=0.000000D+00 E= 1.165816D+00 Symmetry=b1 + MO Center= 3.7D-15, -2.0D-16, 2.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.667393 1 O px 3 -0.885829 1 O px + 11 -0.656259 1 O px 20 -0.313989 2 H s + 22 0.313989 3 H s 16 0.233568 1 O dxz + + Vector 15 Occ=0.000000D+00 E= 1.182547D+00 Symmetry=b2 + MO Center= 5.5D-17, -3.0D-15, 1.1D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.445518 1 O py 4 -0.983708 1 O py + 12 -0.686377 1 O py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09749815 + + moments of inertia (a.u.) + ------------------ + 2.193095372038 0.000000000000 0.000000000000 + 0.000000000000 6.314743204129 0.000000000000 + 0.000000000000 0.000000000000 4.121647832091 + + 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 -0.894754 -0.447377 -0.447377 0.000000 + + 2 2 0 0 -3.236176 -3.662911 -3.662911 4.089646 + 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 -5.845618 -2.922809 -2.922809 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.777574 -3.368904 -3.368904 1.960233 + + + Task times cpu: 0.4s 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: 158 158 1644 509 697 0 0 0 +number of processes/call 1.53e+00 1.24e+00 1.36e+00 0.00e+00 0.00e+00 +bytes total: 1.47e+06 4.14e+05 7.21e+05 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 4.88e+05 8.50e+04 2.69e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 109768 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 23 51 + current total bytes 0 0 + maximum total bytes 1192856 22510520 + maximum total K-bytes 1193 22511 + maximum total M-bytes 2 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, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 0.4s wall: 2.4s diff --git a/QA/tests/sogga_ch3/sogga_ch3.nw b/QA/tests/sogga_ch3/sogga_ch3.nw new file mode 100644 index 0000000000..7036538d49 --- /dev/null +++ b/QA/tests/sogga_ch3/sogga_ch3.nw @@ -0,0 +1,26 @@ +echo +title "sogga_ch3" +start sogga_ch3 + +geometry units angstroms +C 0.000000 0.000000 0.000000 +H 0.000000 1.078000 0.000000 +H 0.933000 -0.539000 0.000000 +H -0.933000 -0.539000 0.000000 +end + +basis + H library 6-31+G* + C library 6-31+G* +end + +dft + mult 2 + iterations 50 + print intermediate energy info + xc sogga + decomp + grid lebedev 99 14 + direct +end +task dft diff --git a/QA/tests/sogga_ch3/sogga_ch3.out b/QA/tests/sogga_ch3/sogga_ch3.out new file mode 100644 index 0000000000..4675d75f6d --- /dev/null +++ b/QA/tests/sogga_ch3/sogga_ch3.out @@ -0,0 +1,818 @@ + argument 1 = sogga_ch3.nw + + + +============================== echo of input deck ============================== +echo +title "sogga_ch3" +start sogga_ch3 + +geometry units angstroms +C 0.000000 0.000000 0.000000 +H 0.000000 1.078000 0.000000 +H 0.933000 -0.539000 0.000000 +H -0.933000 -0.539000 0.000000 +end + +basis + H library 6-31+G* + C library 6-31+G* +end + +dft + mult 2 + iterations 50 + print intermediate energy info + xc sogga + decomp + grid lebedev 99 14 + direct +end +task dft +================================================================================ + + + + + + + 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 = Thu Feb 2 10:33:39 2012 + + compiled = Thu_Feb_02_10:21:16_2012 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + input = sogga_ch3.nw + prefix = sogga_ch3. + data base = ./sogga_ch3.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 + ------------------- + + + sogga_ch3 + --------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + D3H symmetry detected + + ------ + auto-z + ------ + Looking for out-of-plane bends + + + 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 + 2 H 1.0000 0.76202621 0.76202621 0.00000000 + 3 H 1.0000 0.27892095 -1.04094716 0.00000000 + 4 H 1.0000 -1.04094716 0.27892095 0.00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.6892125313 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name D3h + Group number 27 + Group order 12 + 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 1.07767 + 2 Stretch 1 3 1.07767 + 3 Stretch 1 4 1.07767 + 4 Bend 2 1 3 120.00000 + 5 Bend 2 1 4 120.00000 + 6 Bend 3 1 4 120.00000 + 7 Torsion 2 1 3 4 180.00000 + 8 Torsion 2 1 4 3 180.00000 + 9 Torsion 3 1 2 4 180.00000 + 10 Torsion 2 4 1 3 180.00000 + 11 Torsion 3 2 1 4 180.00000 + 12 Torsion 2 3 1 4 180.00000 + + + XYZ format geometry + ------------------- + 4 + geometry + C 0.00000000 0.00000000 0.00000000 + H 0.76202621 0.76202621 0.00000000 + H 0.27892095 -1.04094716 0.00000000 + H -1.04094716 0.27892095 0.00000000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.03650 | 1.07767 + 3 H | 1 C | 2.03650 | 1.07767 + 4 H | 1 C | 2.03650 | 1.07767 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 120.00 + 2 H | 1 C | 4 H | 120.00 + 3 H | 1 C | 4 H | 120.00 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + 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 + + 6 S 4.38000000E-02 1.000000 + + 7 P 4.38000000E-02 1.000000 + + 8 D 8.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31+G* 2 2 2s + C 6-31+G* 8 19 4s3p1d + + + + NWChem DFT Module + ----------------- + + + sogga_ch3 + + + Caching 1-el integrals + Rotation of axis + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 4 + No. of electrons : 9 + Alpha electrons : 5 + Beta electrons : 4 + Charge : 0 + Spin multiplicity: 2 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 25 + number of shells: 14 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA Method XC Functional + SOGGA gradient correction 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 99 7.0 590 + H 0.35 99 6.0 590 + Grid pruning is: on + Number of quadrature shells: 198 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -39.15818925 + + Non-variational initial energy + ------------------------------ + + Total energy = -39.482930 + 1-e energy = -70.490914 + 2-e energy = 21.318771 + HOMO = -0.169567 + LUMO = 0.073149 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 e' 4 e' 5 a2" + 6 a1' 7 e' 8 e' 9 a2" 10 a1' + 11 e' 12 e' 13 e' 14 e' 15 a2" + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 e' 4 e' 5 a2" + 6 a1' 7 e' 8 e' 9 a2" 10 a1' + 11 e' 12 e' 13 e' 14 e' 15 a2" + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Grid_pts file = ./sogga_ch3.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 69691 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12957928 + Stack Space remaining (MW): 13.11 13106848 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -39.5243934433 -4.92D+01 5.20D-03 3.99D-02 0.3 + 4.35D-03 3.67D-02 + d= 0,ls=0.0,diis 2 -39.5333797085 -8.99D-03 2.27D-03 1.72D-03 0.4 + 2.12D-03 2.02D-03 + d= 0,ls=0.0,diis 3 -39.5331814874 1.98D-04 1.38D-03 2.96D-03 0.6 + 9.76D-04 2.04D-03 + d= 0,ls=0.0,diis 4 -39.5345809472 -1.40D-03 4.74D-05 3.41D-07 0.7 + 1.03D-04 6.92D-06 + d= 0,ls=0.0,diis 5 -39.5345845475 -3.60D-06 2.26D-05 1.61D-07 0.9 + 2.49D-05 1.53D-07 + d= 0,ls=0.0,diis 6 -39.5345847621 -2.15D-07 1.98D-06 1.36D-09 1.0 + 1.85D-06 9.68D-10 + + + Total DFT energy = -39.534584762116 + One electron energy = -71.588937388215 + Coulomb energy = 28.524797616441 + Exchange energy = -5.899424006372 + Correlation energy = -0.260233515227 + Nuclear repulsion energy = 9.689212531256 + + Numeric. integr. density = 8.999999901783 + + Total iterative time = 0.9s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1' 2.0 2.0 + a1" 0.0 0.0 + a2' 0.0 0.0 + a2" 1.0 0.0 + e' 2.0 2.0 + e" 0.0 0.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-9.852033D+00 Symmetry=a1' + MO Center= -4.2D-21, -4.7D-21, 4.2D-37, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.990981 1 C s + + Vector 2 Occ=1.000000D+00 E=-6.168002D-01 Symmetry=a1' + MO Center= 3.0D-16, 1.1D-16, 2.1D-19, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.414349 1 C s 2 0.395541 1 C s + 1 -0.206407 1 C s + + Vector 3 Occ=1.000000D+00 E=-3.723882D-01 Symmetry=e' + MO Center= -5.5D-03, -2.5D-01, -6.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.427492 1 C py 22 -0.272271 3 H s + 8 0.194095 1 C py 3 -0.182653 1 C px + 23 -0.183065 3 H s 24 0.169842 4 H s + + Vector 4 Occ=1.000000D+00 E=-3.723882D-01 Symmetry=e' + MO Center= 5.5D-03, 2.5D-01, 2.6D-32, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.427492 1 C px 20 0.255254 2 H s + 24 -0.216333 4 H s 7 0.194095 1 C px + 4 0.182653 1 C py 21 0.171623 2 H s + + Vector 5 Occ=1.000000D+00 E=-1.915315D-01 Symmetry=a2" + MO Center= -7.3D-33, 4.8D-33, -2.6D-19, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.590351 1 C pz 9 0.466552 1 C pz + + Vector 6 Occ=0.000000D+00 E= 1.171289D-02 Symmetry=a1' + MO Center= 3.8D-17, -3.5D-17, -7.5D-32, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.360003 1 C s 6 -0.842377 1 C s + 2 -0.186950 1 C s + + Vector 7 Occ=0.000000D+00 E= 5.310109D-02 Symmetry=e' + MO Center= 3.2D-02, -5.2D-02, -1.5D-17, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.146624 1 C px 3 -0.213981 1 C px + 7 -0.204489 1 C px + + Vector 8 Occ=0.000000D+00 E= 5.310109D-02 Symmetry=e' + MO Center= -3.2D-02, 5.2D-02, 5.0D-33, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.146624 1 C py 4 -0.213981 1 C py + 8 -0.204489 1 C py + + Vector 9 Occ=0.000000D+00 E= 6.430863D-02 Symmetry=a2" + MO Center= 1.4D-33, -4.0D-32, 1.9D-21, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.126440 1 C pz 9 -0.378463 1 C pz + 5 -0.271104 1 C pz + + Vector 10 Occ=0.000000D+00 E= 1.726701D-01 Symmetry=e' + MO Center= -2.5D-01, -4.4D-02, 4.3D-32, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.009584 4 H s 23 -1.390370 3 H s + 7 1.353179 1 C px 8 -0.704187 1 C py + 21 -0.619213 2 H s 11 0.399780 1 C px + 3 0.296413 1 C px 12 -0.208043 1 C py + 24 0.167904 4 H s 4 -0.154251 1 C py + + Vector 11 Occ=0.000000D+00 E= 1.726701D-01 Symmetry=e' + MO Center= 2.5D-01, 4.4D-02, 1.2D-17, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.962964 2 H s 23 -1.517737 3 H s + 8 -1.353179 1 C py 7 -0.704187 1 C px + 25 -0.445228 4 H s 12 -0.399780 1 C py + 4 -0.296413 1 C py 11 -0.208043 1 C px + 20 0.164009 2 H s 3 -0.154251 1 C px + + Vector 12 Occ=0.000000D+00 E= 1.727602D-01 Symmetry=a1' + MO Center= 6.9D-12, 1.3D-11, 5.6D-18, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.278218 1 C s 21 -1.433409 2 H s + 23 -1.433409 3 H s 25 -1.433409 4 H s + 10 1.273592 1 C s 20 -0.156587 2 H s + 22 -0.156587 3 H s 24 -0.156587 4 H s + + Vector 13 Occ=0.000000D+00 E= 6.030420D-01 Symmetry=e' + MO Center= -2.9D-02, -1.5D-01, 2.0D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.627012 1 C px 3 -0.857432 1 C px + 8 0.860282 1 C py 11 -0.489538 1 C px + 4 -0.453367 1 C py 21 -0.344203 2 H s + 25 0.263989 4 H s 12 -0.258843 1 C py + 20 -0.252213 2 H s 24 0.193437 4 H s + + Vector 14 Occ=0.000000D+00 E= 6.030420D-01 Symmetry=e' + MO Center= 2.9D-02, 1.5D-01, 4.6D-33, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.627012 1 C py 4 -0.857432 1 C py + 7 -0.860282 1 C px 12 -0.489538 1 C py + 3 0.453367 1 C px 23 0.351140 3 H s + 11 0.258843 1 C px 22 0.257297 3 H s + 25 -0.245036 4 H s 24 -0.179550 4 H s + + Vector 15 Occ=0.000000D+00 E= 6.124349D-01 Symmetry=a2" + MO Center= -6.6D-31, -2.6D-30, -5.6D-18, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.414022 1 C pz 5 -1.078585 1 C pz + 13 -0.592564 1 C pz + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-9.838413D+00 Symmetry=a1' + MO Center= 1.5D-18, -2.2D-18, 1.3D-20, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.991571 1 C s + + Vector 2 Occ=1.000000D+00 E=-5.825684D-01 Symmetry=a1' + MO Center= 2.1D-16, 4.0D-17, -1.0D-19, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.379788 1 C s 6 0.351988 1 C s + 1 -0.199333 1 C s 20 0.154857 2 H s + 22 0.154857 3 H s 24 0.154857 4 H s + + Vector 3 Occ=1.000000D+00 E=-3.600758D-01 Symmetry=e' + MO Center= -3.6D-02, -2.6D-01, -5.0D-37, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.401271 1 C py 22 -0.282677 3 H s + 23 -0.204993 3 H s 3 -0.199563 1 C px + 24 0.190889 4 H s 8 0.168680 1 C py + + Vector 4 Occ=1.000000D+00 E=-3.600758D-01 Symmetry=e' + MO Center= 3.6D-02, 2.6D-01, -1.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.401271 1 C px 20 0.273413 2 H s + 24 -0.216198 4 H s 4 0.199563 1 C py + 21 0.198275 2 H s 7 0.168680 1 C px + 25 -0.156783 4 H s + + Vector 5 Occ=0.000000D+00 E=-1.015558D-01 Symmetry=a2" + MO Center= -6.5D-36, -1.5D-35, 1.1D-19, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.522103 1 C pz 9 0.461884 1 C pz + 13 0.248217 1 C pz + + Vector 6 Occ=0.000000D+00 E= 2.690100D-02 Symmetry=a1' + MO Center= 8.3D-17, 1.0D-17, 1.4D-34, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.336040 1 C s 6 -0.943096 1 C s + 2 -0.168295 1 C s + + Vector 7 Occ=0.000000D+00 E= 6.067917D-02 Symmetry=e' + MO Center= 5.5D-02, 1.2D-02, -6.4D-19, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.012931 1 C px 12 -0.553481 1 C py + 7 -0.192357 1 C px 3 -0.185430 1 C px + + Vector 8 Occ=0.000000D+00 E= 6.067917D-02 Symmetry=e' + MO Center= -5.5D-02, -1.2D-02, 1.7D-33, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.012931 1 C py 11 0.553481 1 C px + 8 -0.192357 1 C py 4 -0.185430 1 C py + + Vector 9 Occ=0.000000D+00 E= 9.960304D-02 Symmetry=a2" + MO Center= 3.6D-18, 3.5D-18, 6.8D-19, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.121507 1 C pz 9 -0.474375 1 C pz + 5 -0.302870 1 C pz + + Vector 10 Occ=0.000000D+00 E= 1.804502D-01 Symmetry=e' + MO Center= -2.4D-01, 2.5D-03, 5.2D-17, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.051655 4 H s 7 1.425615 1 C px + 23 -1.250207 3 H s 21 -0.801447 2 H s + 8 -0.581709 1 C py 11 0.419484 1 C px + 3 0.312470 1 C px 12 -0.171166 1 C py + 24 0.159149 4 H s + + Vector 11 Occ=0.000000D+00 E= 1.804502D-01 Symmetry=e' + MO Center= 2.4D-01, -2.5D-03, 2.4D-17, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.906331 2 H s 23 -1.647239 3 H s + 8 -1.425615 1 C py 7 -0.581709 1 C px + 12 -0.419484 1 C py 4 -0.312470 1 C py + 25 -0.259092 4 H s 11 -0.171166 1 C px + + Vector 12 Occ=0.000000D+00 E= 1.980824D-01 Symmetry=a1' + MO Center= 9.4D-14, 3.9D-14, -6.5D-19, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.282575 1 C s 21 -1.449117 2 H s + 23 -1.449117 3 H s 25 -1.449117 4 H s + 10 1.311980 1 C s 2 0.156158 1 C s + + Vector 13 Occ=0.000000D+00 E= 6.206547D-01 Symmetry=e' + MO Center= 3.4D-02, -1.5D-01, 5.1D-19, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.754201 1 C px 3 -0.926948 1 C px + 11 -0.533443 1 C px 8 0.503364 1 C py + 21 -0.292826 2 H s 25 0.286920 4 H s + 4 -0.265986 1 C py 20 -0.241570 2 H s + 24 0.236698 4 H s 12 -0.153070 1 C py + + Vector 14 Occ=0.000000D+00 E= 6.206547D-01 Symmetry=e' + MO Center= -3.4D-02, 1.5D-01, 9.1D-34, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.754201 1 C py 4 -0.926948 1 C py + 12 -0.533443 1 C py 7 -0.503364 1 C px + 23 0.334716 3 H s 22 0.276128 3 H s + 3 0.265986 1 C px 25 -0.172472 4 H s + 21 -0.162244 2 H s 11 0.153070 1 C px + + Vector 15 Occ=0.000000D+00 E= 6.881651D-01 Symmetry=a2" + MO Center= -1.3D-17, 5.2D-18, 5.2D-18, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.386360 1 C pz 5 -1.105005 1 C pz + 13 -0.564970 1 C pz + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 1.000 0.999 0.998 0.998 0.993 1.000 0.815 0.815 0.993 0.995 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 18 17 19 20 + overlap 0.995 0.999 0.979 0.979 0.999 0.997 0.937 0.937 0.996 0.999 + + + alpha 21 22 23 24 25 + beta 21 22 23 24 25 + overlap 0.999 0.999 0.889 0.889 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7532 (Exact = 0.7500) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 6.269658297302 0.000000000000 0.000000000000 + 0.000000000000 6.269658297302 0.000000000000 + 0.000000000000 0.000000000000 12.539316594605 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -5.000000 -4.000000 9.000000 + + 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 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -5.419980 -6.180852 -5.460107 6.220979 + 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 -5.419980 -6.180852 -5.460107 6.220979 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -7.076481 -4.968474 -2.108007 0.000000 + + + Task times cpu: 1.0s wall: 1.8s + + + 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: 306 306 5239 1233 3203 0 0 0 +number of processes/call 1.39e+00 1.21e+00 1.19e+00 0.00e+00 0.00e+00 +bytes total: 3.97e+06 9.82e+05 2.26e+06 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 1.65e+06 2.45e+05 9.64e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 187416 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 23 51 + current total bytes 0 0 + maximum total bytes 1194184 22511456 + maximum total K-bytes 1195 22512 + maximum total M-bytes 2 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, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 1.0s wall: 3.0s diff --git a/QA/tests/sogga_h2o/sogga_h2o.nw b/QA/tests/sogga_h2o/sogga_h2o.nw new file mode 100644 index 0000000000..f89a79f005 --- /dev/null +++ b/QA/tests/sogga_h2o/sogga_h2o.nw @@ -0,0 +1,24 @@ +echo +start sogga_h2o +title "sogga_h2o" + +geometry units angstroms + O 0.000000 0.000000 0.000000 + H 0.000000 0.000000 0.956914 + H 0.926363 0.000000 -0.239868 +end + +basis + H library 6-31+G* + O library 6-31+G* +end + +dft + iterations 50 + print intermediate energy info + xc sogga + decomp + grid lebedev 99 14 + direct +end +task dft diff --git a/QA/tests/sogga_h2o/sogga_h2o.out b/QA/tests/sogga_h2o/sogga_h2o.out new file mode 100644 index 0000000000..678f1789d7 --- /dev/null +++ b/QA/tests/sogga_h2o/sogga_h2o.out @@ -0,0 +1,627 @@ + argument 1 = sogga_h2o.nw + + + +============================== echo of input deck ============================== +echo +start sogga_h2o +title "sogga_h2o" + +geometry units angstroms + O 0.000000 0.000000 0.000000 + H 0.000000 0.000000 0.956914 + H 0.926363 0.000000 -0.239868 +end + +basis + H library 6-31+G* + O library 6-31+G* +end + +dft + iterations 50 + print intermediate energy info + xc sogga + decomp + grid lebedev 99 14 + direct +end +task dft +================================================================================ + + + + + + + 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 = Thu Feb 2 10:57:12 2012 + + compiled = Thu_Feb_02_10:21:16_2012 + source = /home/niri/nwchem/nwchem-trunk + nwchem branch = Development + input = sogga_h2o.nw + prefix = sogga_h2o. + data base = ./sogga_h2o.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 + ------------------- + + + sogga_h2o + --------- + + 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 0.11714535 + 2 H 1.0000 0.75670925 0.00000000 -0.46858141 + 3 H 1.0000 -0.75670925 0.00000000 -0.46858141 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1977189738 + + 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 0.95691 + 2 Stretch 1 3 0.95691 + 3 Bend 2 1 3 104.51706 + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.11714535 + H 0.75670925 0.00000000 -0.46858141 + H -0.75670925 0.00000000 -0.46858141 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.80831 | 0.95691 + 3 H | 1 O | 1.80831 | 0.95691 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.52 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + + library name resolved from: environment + library file name is: + + Basis "ao basis" -> "" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + 6 S 8.45000000E-02 1.000000 + + 7 P 8.45000000E-02 1.000000 + + 8 D 8.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H 6-31+G* 2 2 2s + O 6-31+G* 8 19 4s3p1d + + + + NWChem DFT Module + ----------------- + + + sogga_h2o + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 50 + This is a Direct SCF calculation. + AO basis - number of functions: 23 + number of shells: 12 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + SOGGA Method XC Functional + SOGGA gradient correction 1.000 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: lebedev + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 99 5.0 590 + H 0.35 99 6.0 590 + Grid pruning is: on + Number of quadrature shells: 198 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.75320674 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.922816 + 1-e energy = -121.661700 + 2-e energy = 36.541164 + HOMO = -0.479041 + LUMO = 0.081060 + + + 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 b1 + 11 a1 12 b1 13 a1 14 b1 15 b2 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 + + Grid_pts file = ./sogga_h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 12 Max. recs in file = 69702 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.96 12958078 + Stack Space remaining (MW): 13.11 13106962 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -75.9741161535 -8.52D+01 3.77D-02 4.90D-01 0.2 + d= 0,ls=0.0,diis 2 -75.9061655491 6.80D-02 2.33D-02 1.16D+00 0.2 + d= 0,ls=0.0,diis 3 -76.0131705059 -1.07D-01 3.34D-03 3.81D-02 0.2 + d= 0,ls=0.0,diis 4 -76.0166765928 -3.51D-03 4.56D-04 3.37D-04 0.3 + d= 0,ls=0.0,diis 5 -76.0167111654 -3.46D-05 2.60D-05 2.67D-07 0.3 + d= 0,ls=0.0,diis 6 -76.0167112000 -3.46D-08 3.96D-06 3.93D-08 0.4 + + + Total DFT energy = -76.016711200026 + One electron energy = -122.807824693351 + Coulomb energy = 46.483477411929 + Exchange energy = -8.565017577190 + Correlation energy = -0.325065315214 + Nuclear repulsion energy = 9.197718973800 + + Numeric. integr. density = 10.000000306513 + + Total iterative time = 0.3s + + + + 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=-1.870357D+01 Symmetry=a1 + MO Center= 2.0D-18, 3.8D-21, 1.2D-01, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.991709 1 O s + + Vector 2 Occ=2.000000D+00 E=-9.306609D-01 Symmetry=a1 + MO Center= -4.2D-17, -1.2D-17, -9.9D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.467333 1 O s 6 0.432683 1 O s + 1 -0.208734 1 O s + + Vector 3 Occ=2.000000D+00 E=-4.847026D-01 Symmetry=b1 + MO Center= -4.2D-17, 2.0D-33, -9.9D-02, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.527261 1 O px 7 0.269307 1 O px + 20 0.238020 2 H s 22 -0.238020 3 H s + + Vector 4 Occ=2.000000D+00 E=-3.334415D-01 Symmetry=a1 + MO Center= 6.1D-18, -2.5D-17, 2.2D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.556928 1 O pz 9 0.337895 1 O pz + 6 0.320182 1 O s 2 0.194137 1 O s + + Vector 5 Occ=2.000000D+00 E=-2.556544D-01 Symmetry=b2 + MO Center= 3.4D-17, 3.1D-17, 9.6D-02, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.638763 1 O py 8 0.436699 1 O py + + Vector 6 Occ=0.000000D+00 E= 1.623344D-02 Symmetry=a1 + MO Center= -1.1D-15, -5.5D-17, -6.5D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.220871 1 O s 6 -1.025259 1 O s + 13 -0.418137 1 O pz 9 0.256108 1 O pz + 5 0.243778 1 O pz + + Vector 7 Occ=0.000000D+00 E= 1.047107D-01 Symmetry=b1 + MO Center= 3.3D-16, 1.7D-17, -2.0D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.806806 1 O px 7 -0.607822 1 O px + 21 0.474250 2 H s 23 -0.474250 3 H s + 3 -0.373921 1 O px + + Vector 8 Occ=0.000000D+00 E= 1.498214D-01 Symmetry=b2 + MO Center= -8.5D-19, -9.4D-21, 1.2D-01, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.192506 1 O py 8 -0.451247 1 O py + 4 -0.284494 1 O py + + Vector 9 Occ=0.000000D+00 E= 1.509125D-01 Symmetry=a1 + MO Center= 4.0D-16, 4.3D-19, 8.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.298789 1 O pz 6 -0.697389 1 O s + 21 0.427304 2 H s 23 0.427304 3 H s + 9 -0.301273 1 O pz 5 -0.197179 1 O pz + + Vector 10 Occ=0.000000D+00 E= 1.930931D-01 Symmetry=b1 + MO Center= -3.7D-14, 4.9D-19, 3.0D-01, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -1.818096 2 H s 23 1.818096 3 H s + 11 1.591977 1 O px 7 0.483273 1 O px + 3 0.219362 1 O px 20 -0.176114 2 H s + 22 0.176114 3 H s + + Vector 11 Occ=0.000000D+00 E= 2.302016D-01 Symmetry=a1 + MO Center= 3.8D-14, -1.2D-17, -5.2D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 3.340171 1 O s 21 -2.420114 2 H s + 23 -2.420114 3 H s 13 -1.156743 1 O pz + 6 0.816546 1 O s 9 -0.606463 1 O pz + 5 -0.241173 1 O pz 20 -0.180682 2 H s + 22 -0.180682 3 H s + + Vector 12 Occ=0.000000D+00 E= 9.132782D-01 Symmetry=b1 + MO Center= 8.9D-16, 2.0D-18, -3.5D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.817476 2 H s 23 -1.817476 3 H s + 11 -0.807764 1 O px 20 -0.731198 2 H s + 22 0.731198 3 H s 3 0.640342 1 O px + 7 -0.557431 1 O px 16 0.377874 1 O dxz + + Vector 13 Occ=0.000000D+00 E= 1.003637D+00 Symmetry=a1 + MO Center= -8.3D-16, -2.7D-17, -4.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.017438 2 H s 23 2.017438 3 H s + 6 -1.969227 1 O s 10 -1.726154 1 O s + 9 1.123612 1 O pz 2 0.781510 1 O s + 5 -0.768220 1 O pz 20 -0.527768 2 H s + 22 -0.527768 3 H s 13 0.462958 1 O pz + + Vector 14 Occ=0.000000D+00 E= 1.060892D+00 Symmetry=b1 + MO Center= -4.4D-16, -6.4D-31, 3.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.606554 1 O px 11 -0.837038 1 O px + 3 -0.762535 1 O px 20 -0.450345 2 H s + 22 0.450345 3 H s 16 0.328833 1 O dxz + 21 0.290744 2 H s 23 -0.290744 3 H s + + Vector 15 Occ=0.000000D+00 E= 1.065880D+00 Symmetry=b2 + MO Center= 3.0D-19, 4.9D-16, 1.0D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.459759 1 O py 4 -0.972268 1 O py + 12 -0.714028 1 O py + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09749815 + + moments of inertia (a.u.) + ------------------ + 2.193095372038 0.000000000000 0.000000000000 + 0.000000000000 6.314743204129 0.000000000000 + 0.000000000000 0.000000000000 4.121647832091 + + 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 -0.890625 -0.445313 -0.445313 0.000000 + + 2 2 0 0 -3.315270 -3.702458 -3.702458 4.089646 + 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 -5.962765 -2.981382 -2.981382 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -4.878819 -3.419526 -3.419526 1.960233 + + + Task times cpu: 0.4s 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: 158 158 2139 515 1068 0 0 0 +number of processes/call 1.40e+00 1.23e+00 1.24e+00 0.00e+00 0.00e+00 +bytes total: 1.79e+06 4.15e+05 9.99e+05 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 5.44e+05 8.63e+04 3.05e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 109768 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 23 51 + current total bytes 0 0 + maximum total bytes 1192856 22510520 + maximum total K-bytes 1193 22511 + maximum total M-bytes 2 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, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 0.4s wall: 2.4s