diff --git a/QA/tests/dft_hyperf_zno/dft_hyperf_zno.nw b/QA/tests/dft_hyperf_zno/dft_hyperf_zno.nw new file mode 100644 index 0000000000..0c58d50e00 --- /dev/null +++ b/QA/tests/dft_hyperf_zno/dft_hyperf_zno.nw @@ -0,0 +1,35 @@ +echo +start dft_zorahyperf_zno +title dft_zorahyperf_zno + + +start zno_g +geometry +zn 0. 0. 0. +o 0. 0. 2.5 +end + +BASIS "ao basis" spherical +* library def2-svp +end + +charge 0 +dft + odft + mult 3 + xc pbe0 + grid fine + convergence energy 1d-8 + end +task dft +relativistic + zora on + zora:cutoff_NMR 1d-8 + zora:cutoff 1d-30 +end + +property + hyperfine 1 1 + gshift +end +task dft property diff --git a/QA/tests/dft_hyperf_zno/dft_hyperf_zno.out b/QA/tests/dft_hyperf_zno/dft_hyperf_zno.out new file mode 100644 index 0000000000..13383eafd8 --- /dev/null +++ b/QA/tests/dft_hyperf_zno/dft_hyperf_zno.out @@ -0,0 +1,1870 @@ + argument 1 = /home/edo/park/nwchem/QA/tests/dft_hyperf_zno/dft_hyperf_zno.nw + + + +============================== echo of input deck ============================== +echo +start dft_zorahyperf_zno +title dft_zorahyperf_zno + + +start zno_g +geometry +zn 0. 0. 0. +o 0. 0. 2.5 +end + +BASIS "ao basis" spherical +* library def2-svp +end + +charge 0 +dft + odft + mult 3 + xc pbe0 + grid fine + convergence energy 1d-8 + end +task dft +relativistic + zora on + zora:cutoff_NMR 1d-8 + zora:cutoff 1d-30 +end + +property + hyperfine 1 1 + gshift +end +task dft property +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 6.6 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2015 + 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 = lagrange + program = /home/edo/park/nwchem/bin/LINUX64/nwchem + date = Wed Mar 1 17:18:59 2017 + + compiled = Wed_Mar_01_17:08:51_2017 + source = /home/edo/park/nwchem + nwchem branch = Development + nwchem revision = 28610 + ga revision = 10742 + input = /home/edo/park/nwchem/QA/tests/dft_hyperf_zno/dft_hyperf_zno.nw + prefix = zno_g. + data base = ./zno_g.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 13107200 doubles = 100.0 Mbytes + stack = 13107197 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428797 doubles = 400.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + dft_zorahyperf_zno + ------------------ + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + ORDER OF PRIMARY AXIS IS BEING SET TO 4 + C4V symmetry detected + + ------ + auto-z + ------ + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 zn 30.0000 0.00000000 0.00000000 -0.52631579 + 2 o 8.0000 0.00000000 0.00000000 1.97368421 + + Atomic Mass + ----------- + + zn 63.929100 + o 15.994910 + + + Effective nuclear repulsion energy (a.u.) 50.8010159040 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C4v + Group number 18 + Group order 8 + 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 2.50000 + + + XYZ format geometry + ------------------- + 2 + geometry + zn 0.00000000 0.00000000 -0.52631579 + o 0.00000000 0.00000000 1.97368421 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * def2-svp on all atoms + + + + NWChem DFT Module + ----------------- + + + dft_zorahyperf_zno + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + zn (Zinc) + --------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 8.20007116E+04 0.001421 + 1 S 1.23124718E+04 0.010891 + 1 S 2.80139442E+03 0.054057 + 1 S 7.90994243E+02 0.188475 + 1 S 2.57565511E+02 0.383465 + 1 S 8.88149334E+01 0.297238 + + 2 S 1.71863537E+02 -0.110518 + 2 S 2.03025348E+01 0.646077 + 2 S 8.34641231E+00 0.442201 + + 3 S 1.48475369E+01 -0.227053 + 3 S 2.44950295E+00 0.724332 + 3 S 9.98458218E-01 0.448365 + + 4 S 1.18913079E-01 1.000000 + + 5 S 4.22974288E-02 1.000000 + + 6 P 1.07151854E+03 0.009277 + 6 P 2.52697122E+02 0.069541 + 6 P 8.01008291E+01 0.271568 + 6 P 2.89033932E+01 0.534014 + 6 P 1.07688999E+01 0.345013 + + 7 P 5.64462125E+00 0.341296 + 7 P 2.16782913E+00 0.563905 + 7 P 8.05408983E-01 0.236761 + + 8 P 1.62455000E-01 1.000000 + + 9 D 5.60889392E+01 0.029589 + 9 D 1.57519089E+01 0.158726 + 9 D 5.31158124E+00 0.379762 + 9 D 1.77379049E+00 0.468990 + + 10 D 5.19755837E-01 1.000000 + + 11 F 2.61400000E+00 1.000000 + + o (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2.26617678E+03 -0.005343 + 1 S 3.40870102E+02 -0.039890 + 1 S 7.73631352E+01 -0.178539 + 1 S 2.14796449E+01 -0.464277 + 1 S 6.65894331E+00 -0.443097 + + 2 S 8.09759757E-01 1.000000 + + 3 S 2.55307722E-01 1.000000 + + 4 P 1.77215043E+01 0.043395 + 4 P 3.86355054E+00 0.230941 + 4 P 1.04809209E+00 0.513753 + + 5 P 2.76415444E-01 1.000000 + + 6 D 1.20000000E+00 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + zn def2-svp 11 31 5s3p2d1f + o def2-svp 6 14 3s2p1d + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + zn def2-svp 11 31 5s3p2d1f + o def2-svp 6 14 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 17 + a2 0 + b1 4 + b2 4 + e 20 + + Caching 1-el integrals + bef inpa + atomic + + + + bef inpa + atomic + + + + itol2e modified to match energy + convergence criterion. + tol_rho modified to match energy + convergence criterion. + + General Information + ------------------- + aft inpa + atomic + + + + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 38 + Alpha electrons : 20 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 17 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE0 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 0.750 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + zn 1.35 140 8.0 974 + o 0.60 70 9.0 590 + Grid pruning is: on + Number of quadrature shells: 210 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + aft inpa + atomic + + + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1852.25263379 + + Non-variational initial energy + ------------------------------ + + Total energy = -1851.808675 + 1-e energy = -2688.681982 + 2-e energy = 786.072291 + HOMO = -0.378921 + LUMO = -0.240190 + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 5 e + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 e 5 e + 6 a1 7 a1 8 a1 9 e 10 e + 11 a1 12 a1 13 e 14 e 15 b2 + 16 b1 17 a1 18 e 19 e 20 a1 + 21 a1 22 e 23 e 24 a1 25 a1 + 26 e 27 e 28 a1 29 b2 30 b1 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + + !! scf_movecs_sym_adapt: 8 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 5 e + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 e 5 e + 6 a1 7 a1 8 a1 9 e 10 e + 11 a1 12 a1 13 e 14 e 15 b2 + 16 b1 17 a1 18 e 19 e 20 a1 + 21 a1 22 e 23 e 24 a1 25 a1 + 26 e 27 e 28 a1 29 b2 30 b1 + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 + + Integral file = ./zno_g.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 151699 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.048D+04 #integrals = 9.155D+04 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./zno_g.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 38 Max. recs in file = 809000 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 12.44 12438720 + Stack Space remaining (MW): 13.11 13106708 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1853.6989859703 -1.90D+03 1.82D-02 5.48D-02 1.4 + 2.77D-02 6.79D-02 + d= 0,ls=0.0,diis 2 -1853.3058495492 3.93D-01 9.82D-03 1.10D+00 1.5 + 9.00D-03 5.24D-01 + d= 0,ls=0.0,diis 3 -1853.7086797300 -4.03D-01 4.02D-03 1.89D-01 1.6 + 3.97D-03 9.35D-02 + d= 0,ls=0.0,diis 4 -1853.7756869138 -6.70D-02 4.05D-03 4.97D-02 1.8 + 3.48D-03 2.31D-02 + d= 0,ls=0.0,diis 5 -1853.7975589969 -2.19D-02 8.90D-04 4.48D-03 1.9 + 6.86D-04 2.83D-03 + d= 0,ls=0.0,diis 6 -1853.7989862880 -1.43D-03 5.28D-04 4.13D-04 2.2 + 3.37D-04 3.08D-04 + Resetting Diis + d= 0,ls=0.0,diis 7 -1853.7991438627 -1.58D-04 5.11D-05 5.69D-06 2.3 + 7.14D-05 4.66D-06 + d= 0,ls=0.0,diis 8 -1853.7991470789 -3.22D-06 2.48D-05 1.61D-07 2.5 + 2.20D-05 1.07D-07 + d= 0,ls=0.0,diis 9 -1853.7991474903 -4.11D-07 9.35D-06 3.81D-08 2.6 + 1.10D-05 5.05D-08 + d= 0,ls=0.0,diis 10 -1853.7991475786 -8.83D-08 9.78D-06 2.75D-08 2.7 + 9.68D-06 2.22D-08 + d= 0,ls=0.0,diis 11 -1853.7991476180 -3.94D-08 1.86D-06 2.15D-09 2.8 + 1.43D-06 2.28D-09 + d= 0,ls=0.0,diis 12 -1853.7991476197 -1.72D-09 6.11D-07 1.36D-10 3.0 + 6.80D-07 3.85D-11 + + + Total DFT energy = -1853.799147619726 + One electron energy = -2687.865139765947 + Coulomb energy = 862.566662255249 + Exchange-Corr. energy = -79.301686012999 + Nuclear repulsion energy = 50.801015903971 + + Numeric. integr. density = 37.999999910646 + + Total iterative time = 2.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 10.0 10.0 + a2 0.0 0.0 + b1 1.0 1.0 + b2 1.0 1.0 + e 8.0 6.0 + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-3.196348D+00 Symmetry=a1 + MO Center= -6.0D-17, -3.7D-17, -5.3D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.073450 1 Zn pz 8 -0.409311 1 Zn pz + + Vector 9 Occ=1.000000D+00 E=-3.196309D+00 Symmetry=e + MO Center= -3.5D-17, -3.7D-17, -5.3D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.857308 1 Zn py 9 -0.645956 1 Zn px + 7 -0.326896 1 Zn py 6 0.246307 1 Zn px + + Vector 10 Occ=1.000000D+00 E=-3.196309D+00 Symmetry=e + MO Center= -5.0D-17, -5.9D-17, -5.3D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.857308 1 Zn px 10 0.645956 1 Zn py + 6 -0.326896 1 Zn px 7 -0.246307 1 Zn py + + Vector 11 Occ=1.000000D+00 E=-1.060020D+00 Symmetry=a1 + MO Center= -7.0D-19, -1.1D-17, 2.0D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.674574 2 O s 34 0.422340 2 O s + 32 0.320342 2 O s + + Vector 12 Occ=1.000000D+00 E=-5.071141D-01 Symmetry=e + MO Center= -3.2D-17, -8.0D-17, 2.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.569493 2 O py 35 0.415730 2 O px + 39 0.348938 2 O py 38 0.254725 2 O px + + Vector 13 Occ=1.000000D+00 E=-5.071141D-01 Symmetry=e + MO Center= -1.7D-17, -2.6D-17, 2.0D+00, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.569493 2 O px 36 -0.415730 2 O py + 38 0.348938 2 O px 39 -0.254725 2 O py + + Vector 14 Occ=1.000000D+00 E=-4.602960D-01 Symmetry=a1 + MO Center= 1.8D-16, -7.6D-17, 2.9D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.679784 1 Zn d 0 37 -0.368028 2 O pz + 40 -0.261431 2 O pz 22 0.259834 1 Zn d 0 + + Vector 15 Occ=1.000000D+00 E=-4.492134D-01 Symmetry=b2 + MO Center= 6.9D-17, 4.1D-17, -5.3D-01, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.838819 1 Zn d -2 20 0.318000 1 Zn d -2 + + Vector 16 Occ=1.000000D+00 E=-4.492134D-01 Symmetry=b1 + MO Center= 8.1D-17, 1.5D-16, -5.3D-01, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.838819 1 Zn d 2 24 0.318000 1 Zn d 2 + + Vector 17 Occ=1.000000D+00 E=-4.488194D-01 Symmetry=e + MO Center= -2.4D-17, -7.9D-17, -5.1D-01, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.726943 1 Zn d -1 18 0.412924 1 Zn d 1 + 21 0.275112 1 Zn d -1 23 0.156271 1 Zn d 1 + + Vector 18 Occ=1.000000D+00 E=-4.488194D-01 Symmetry=e + MO Center= 1.4D-16, -5.6D-17, -5.1D-01, r^2= 3.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.726943 1 Zn d 1 16 -0.412924 1 Zn d -1 + 23 0.275112 1 Zn d 1 21 -0.156271 1 Zn d -1 + + Vector 19 Occ=1.000000D+00 E=-4.259819D-01 Symmetry=a1 + MO Center= 7.7D-17, -1.1D-16, 1.1D+00, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.552580 2 O pz 17 0.490794 1 Zn d 0 + 40 0.348109 2 O pz 22 0.179862 1 Zn d 0 + + Vector 20 Occ=1.000000D+00 E=-2.092066D-01 Symmetry=a1 + MO Center= -7.1D-17, 2.6D-17, -5.7D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.790305 1 Zn s 3 -0.401915 1 Zn s + 5 0.328170 1 Zn s 37 0.157606 2 O pz + + Vector 21 Occ=0.000000D+00 E= 6.955842D-02 Symmetry=e + MO Center= 2.1D-16, 1.7D-15, -5.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.030098 1 Zn px 9 -0.278513 1 Zn px + + Vector 22 Occ=0.000000D+00 E= 6.955842D-02 Symmetry=e + MO Center= 1.8D-15, -9.3D-16, -5.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.030098 1 Zn py 10 -0.278513 1 Zn py + + Vector 23 Occ=0.000000D+00 E= 9.315717D-02 Symmetry=a1 + MO Center= -7.5D-17, 1.2D-17, -5.9D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.432654 1 Zn s 5 -1.422350 1 Zn s + 14 0.636387 1 Zn pz 3 -0.300458 1 Zn s + 11 -0.170535 1 Zn pz 37 0.151642 2 O pz + + Vector 24 Occ=0.000000D+00 E= 1.116964D-01 Symmetry=a1 + MO Center= -8.4D-17, -5.3D-17, -4.9D-01, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -1.172117 1 Zn s 4 1.067103 1 Zn s + 14 -0.857776 1 Zn pz 11 0.227226 1 Zn pz + 3 -0.203421 1 Zn s 33 0.167818 2 O s + + Vector 25 Occ=0.000000D+00 E= 7.776217D-01 Symmetry=a1 + MO Center= 2.3D-18, -1.5D-18, 2.2D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.592911 2 O s 33 1.516792 2 O s + 37 0.337746 2 O pz 40 -0.328497 2 O pz + 5 0.310534 1 Zn s 32 0.288940 2 O s + 14 0.198220 1 Zn pz 4 -0.165381 1 Zn s + + Vector 26 Occ=0.000000D+00 E= 8.113040D-01 Symmetry=e + MO Center= -3.6D-17, 4.3D-17, 1.9D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.069512 2 O py 36 -0.906283 2 O py + + Vector 27 Occ=0.000000D+00 E= 8.113040D-01 Symmetry=e + MO Center= 1.6D-18, 1.0D-17, 1.9D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.069512 2 O px 35 -0.906283 2 O px + + Vector 28 Occ=0.000000D+00 E= 9.378801D-01 Symmetry=a1 + MO Center= 2.7D-18, -1.2D-17, 1.2D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.041937 2 O pz 37 -0.812997 2 O pz + 34 -0.616012 2 O s 33 0.523240 2 O s + 14 0.395968 1 Zn pz 22 -0.298155 1 Zn d 0 + 17 0.273595 1 Zn d 0 4 0.236093 1 Zn s + + Vector 29 Occ=0.000000D+00 E= 1.386687D+00 Symmetry=b1 + MO Center= -4.8D-16, 7.0D-16, -5.3D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.026427 1 Zn d 2 19 -0.671610 1 Zn d 2 + + Vector 30 Occ=0.000000D+00 E= 1.386687D+00 Symmetry=b2 + MO Center= -2.8D-15, -1.8D-15, -5.3D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.026427 1 Zn d -2 15 -0.671610 1 Zn d -2 + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-3.196200D+00 Symmetry=a1 + MO Center= -4.1D-17, -3.5D-17, -5.3D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.073443 1 Zn pz 8 -0.409307 1 Zn pz + + Vector 9 Occ=1.000000D+00 E=-3.196184D+00 Symmetry=e + MO Center= -5.9D-17, -9.5D-18, -5.3D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.994615 1 Zn py 9 -0.403697 1 Zn px + 7 -0.379251 1 Zn py 6 0.153931 1 Zn px + + Vector 10 Occ=1.000000D+00 E=-3.196184D+00 Symmetry=e + MO Center= -1.2D-16, -8.2D-17, -5.3D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.994615 1 Zn px 10 0.403697 1 Zn py + 6 -0.379251 1 Zn px 7 -0.153931 1 Zn py + + Vector 11 Occ=1.000000D+00 E=-8.838907D-01 Symmetry=a1 + MO Center= -5.6D-19, 2.9D-18, 2.0D+00, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.622508 2 O s 34 0.468899 2 O s + 32 0.307750 2 O s + + Vector 12 Occ=1.000000D+00 E=-4.530588D-01 Symmetry=a1 + MO Center= 2.1D-17, -1.4D-17, -3.8D-01, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.810994 1 Zn d 0 22 0.307699 1 Zn d 0 + + Vector 13 Occ=1.000000D+00 E=-4.491493D-01 Symmetry=b2 + MO Center= 6.9D-17, 5.4D-17, -5.3D-01, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.838794 1 Zn d -2 20 0.318038 1 Zn d -2 + + Vector 14 Occ=1.000000D+00 E=-4.491493D-01 Symmetry=b1 + MO Center= 3.3D-17, 3.2D-17, -5.3D-01, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.838794 1 Zn d 2 24 0.318038 1 Zn d 2 + + Vector 15 Occ=1.000000D+00 E=-4.490932D-01 Symmetry=e + MO Center= -9.1D-18, -2.8D-17, -5.2D-01, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.732565 1 Zn d -1 18 0.407198 1 Zn d 1 + 21 0.277943 1 Zn d -1 23 0.154495 1 Zn d 1 + + Vector 16 Occ=1.000000D+00 E=-4.490932D-01 Symmetry=e + MO Center= 3.9D-17, 1.3D-17, -5.2D-01, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.732565 1 Zn d 1 16 -0.407198 1 Zn d -1 + 23 0.277943 1 Zn d 1 21 -0.154495 1 Zn d -1 + + Vector 17 Occ=1.000000D+00 E=-3.813171D-01 Symmetry=a1 + MO Center= -1.6D-16, 8.1D-17, 1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.617154 2 O pz 40 0.426011 2 O pz + 17 0.211875 1 Zn d 0 4 -0.203172 1 Zn s + + Vector 18 Occ=1.000000D+00 E=-2.056698D-01 Symmetry=a1 + MO Center= 6.3D-17, 9.9D-17, -5.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.779372 1 Zn s 3 -0.396560 1 Zn s + 5 0.327813 1 Zn s 37 0.188165 2 O pz + 40 0.153000 2 O pz + + Vector 19 Occ=0.000000D+00 E=-1.762754D-01 Symmetry=e + MO Center= -3.7D-17, -9.1D-17, 1.9D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.610584 2 O py 39 0.531627 2 O py + + Vector 20 Occ=0.000000D+00 E=-1.762754D-01 Symmetry=e + MO Center= 1.2D-17, -3.7D-17, 1.9D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.610584 2 O px 38 0.531627 2 O px + + Vector 21 Occ=0.000000D+00 E= 7.163624D-02 Symmetry=e + MO Center= -1.8D-16, 1.7D-16, -5.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.891132 1 Zn py 12 -0.515937 1 Zn px + 10 -0.240807 1 Zn py + + Vector 22 Occ=0.000000D+00 E= 7.163624D-02 Symmetry=e + MO Center= -1.6D-16, 1.7D-16, -5.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.891132 1 Zn px 13 0.515937 1 Zn py + 9 -0.240807 1 Zn px + + Vector 23 Occ=0.000000D+00 E= 9.603004D-02 Symmetry=a1 + MO Center= -3.3D-18, 8.6D-18, -5.8D-01, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.522137 1 Zn s 5 -1.508341 1 Zn s + 14 0.565364 1 Zn pz 3 -0.319771 1 Zn s + 37 0.152563 2 O pz 11 -0.151170 1 Zn pz + + Vector 24 Occ=0.000000D+00 E= 1.159286D-01 Symmetry=a1 + MO Center= 5.0D-17, -5.8D-17, -4.7D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.065739 1 Zn s 4 -0.935730 1 Zn s + 14 0.912526 1 Zn pz 11 -0.241055 1 Zn pz + 3 0.171302 1 Zn s 34 -0.156477 2 O s + 33 -0.152759 2 O s + + Vector 25 Occ=0.000000D+00 E= 8.460268D-01 Symmetry=a1 + MO Center= 2.7D-19, -4.9D-18, 2.3D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.509343 2 O s 33 1.478868 2 O s + 40 -0.424020 2 O pz 37 0.416396 2 O pz + 32 0.287076 2 O s 5 0.283053 1 Zn s + 4 -0.172794 1 Zn s + + Vector 26 Occ=0.000000D+00 E= 9.388503D-01 Symmetry=e + MO Center= -9.1D-18, -4.6D-17, 1.9D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -0.770323 2 O px 35 0.732627 2 O px + 39 -0.667292 2 O py 36 0.634639 2 O py + + Vector 27 Occ=0.000000D+00 E= 9.388503D-01 Symmetry=e + MO Center= 6.8D-18, 2.4D-17, 1.9D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -0.770323 2 O py 36 0.732627 2 O py + 38 0.667292 2 O px 35 -0.634639 2 O px + + Vector 28 Occ=0.000000D+00 E= 9.695696D-01 Symmetry=a1 + MO Center= -2.2D-17, -3.8D-17, 1.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.983873 2 O pz 37 -0.783698 2 O pz + 34 -0.727012 2 O s 33 0.645155 2 O s + 14 0.390423 1 Zn pz 22 -0.333189 1 Zn d 0 + 17 0.295362 1 Zn d 0 4 0.218251 1 Zn s + + Vector 29 Occ=0.000000D+00 E= 1.386661D+00 Symmetry=b1 + MO Center= -3.7D-17, -1.4D-15, -5.3D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.026415 1 Zn d 2 19 -0.671641 1 Zn d 2 + + Vector 30 Occ=0.000000D+00 E= 1.386661D+00 Symmetry=b2 + MO Center= 2.2D-15, -5.4D-16, -5.3D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.026415 1 Zn d -2 15 -0.671641 1 Zn d -2 + + + 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 1.000 1.000 0.708 0.708 1.000 1.000 1.000 0.966 0.966 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 19 20 12 13 14 15 16 17 18 + overlap 0.999 0.831 0.831 0.932 1.000 1.000 0.993 0.993 0.930 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 25 27 26 28 29 30 + overlap 0.844 0.844 0.996 0.996 0.996 0.720 0.720 0.996 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 38 37 34 35 36 41 42 + overlap 0.998 0.998 0.999 1.000 1.000 0.991 0.991 0.999 1.000 1.000 + + + alpha 41 42 43 44 45 + beta 40 39 43 44 45 + overlap 0.949 0.949 0.998 0.998 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0037 (Exact = 2.0000) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.04913215 + + moments of inertia (a.u.) + ------------------ + 285.549112436941 0.000000000000 0.000000000000 + 0.000000000000 285.549112436941 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -20.000000 -18.000000 38.000000 + + 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 0.572851 -3.478572 4.051424 0.000000 + + 2 2 0 0 -14.794462 -8.102309 -6.692153 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 -0.000000 0.000000 + 2 0 2 0 -14.794462 -8.102309 -6.692153 0.000000 + 2 0 1 1 -0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 -15.255967 -92.290763 -63.928269 140.963065 + + + Parallel integral file used 3 records with 0 large values + + + Task times cpu: 3.2s wall: 1.9s + + + NWChem Input Module + ------------------- + + + NWChem Property Module + ---------------------- + + + dft_zorahyperf_zno + + + NWChem DFT Module + ----------------- + + + dft_zorahyperf_zno + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + zn def2-svp 11 31 5s3p2d1f + o def2-svp 6 14 3s2p1d + + + Caching 1-el integrals + bef inpa + ./zno_g.movecs + + + + bef inpa + ./zno_g.movecs + + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 38 + Alpha electrons : 20 + Beta electrons : 18 + Charge : 0 + Spin multiplicity: 3 + aft inpa + ./zno_g.movecs + + + + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 17 + Convergence on energy requested: 1.00D-08 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBE0 Method XC Functional + Hartree-Fock (Exact) Exchange 0.250 + PerdewBurkeErnzerhof Exchange Functional 0.750 + Perdew 1991 LDA Correlation Functional 1.000 local + PerdewBurkeErnz. Correlation Functional 1.000 non-local + + Grid Information + ---------------- + Grid used for XC integration: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + zn 1.35 140 8.0 974 + o 0.60 70 9.0 590 + Grid pruning is: on + Number of quadrature shells: 210 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 18 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-09 + + aft inpa + ./zno_g.movecs + + + + Performing ZORA calculations + ---------------------------- + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1852.25263379 + + Read atomic ZORA corrections from ./zno_g.zora_sf + + dft_zora_read: failed to open./zno_g.zora_sf + Generating atomic ZORA corrections + ---------------------------------- + + In dft_scf:: zora:Knucl= F + dft_scf: ofinite= F + + Grid_pts file = ./zno_g.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 38 Max. recs in file = 809000 + + + Wrote atomic ZORA corrections to ./zno_g.zora_sf + + + Loading old vectors from job with title : + +dft_zorahyperf_zno + + Time after variat. SCF: 6.2 + Time prior to 1st pass: 6.2 + + Integral file = ./zno_g.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 10 Max. records in file = 151697 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.003D+04 #integrals = 9.153D+04 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + Resetting Diis + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 11.98 11979968 + Stack Space remaining (MW): 13.10 13102628 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -1877.5969807522 -1.93D+03 2.57D-03 1.54D-01 6.7 + 2.57D-03 1.54D-01 + d= 0,ls=0.0,diis 2 -1877.5988352525 -1.85D-03 8.65D-04 2.03D-03 7.0 + 8.73D-04 2.03D-03 + d= 0,ls=0.0,diis 3 -1877.5984708659 3.64D-04 5.09D-04 3.64D-03 7.3 + 5.14D-04 3.64D-03 + d= 0,ls=0.0,diis 4 -1877.5993211200 -8.50D-04 1.13D-05 3.61D-07 7.6 + 1.27D-05 3.10D-07 + d= 0,ls=0.0,diis 5 -1877.5993212497 -1.30D-07 4.29D-06 7.39D-08 7.9 + 3.27D-06 3.10D-08 + d= 0,ls=0.0,diis 6 -1877.5993212722 -2.25D-08 4.44D-07 1.17D-10 8.1 + 5.85D-07 1.54D-10 + d= 0,ls=0.0,diis 7 -1877.5993212724 -1.94D-10 1.23D-07 7.39D-12 8.4 + 1.71D-07 7.96D-12 + + Commencing ZORA Property Calculations + ------------------------------------- + + In get_NMRHFine_ZORA:: zora:Knucl= F + dft_zora_Hypefine: ofinite= F + nat_slc= 1 +In dft_zora_Hyperfine:: atomnr( 1)= 1 +CHECK:(atom,ofinite,atmass,zetanucl_slc)=( 1,F, 63.92910000, 274363366.80019248) +gFCSD( 1, 1, 1)= -0.08023343 +gFCSD( 1, 1, 2)= -0.00000000 +gFCSD( 1, 1, 3)= 0.00000000 +gFCSD( 1, 2, 1)= -0.00000000 +gFCSD( 1, 2, 2)= -0.08023343 +gFCSD( 1, 2, 3)= -0.00000000 +gFCSD( 1, 3, 1)= 0.00000000 +gFCSD( 1, 3, 2)= -0.00000000 +gFCSD( 1, 3, 3)= -0.06080809 + + Wrote ZORA NMR data to ./zno_g.zora_nmrhyp + +(nogshift,skip_gshiftAOev,done_Fji)=( 0, F, F) +In dft_zora_EPR:: slc_spinpolAO= 0 + WARNING: SLC A-B contrib + In dft_zora_EPR:: zora:Knucl= F +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 1)=( 0.00004932, 0.00000000, 0.00004932, 0.00017357, 0.00022289, -0.04669531, -0.04647242) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 2)=( -0.00000000, 0.00000000, -0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 1, 3)=( -0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 1)=( -0.00000000, 0.00000000, -0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 2)=( 0.00004932, 0.00000000, 0.00004932, 0.00017357, 0.00022289, -0.04669531, -0.04647242) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 2, 3)=( -0.00000000, 0.00000000, -0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 1)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 2)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000) +(q1,-q2,q1-q2,q3,dia2,dia1,dia2+dia1)( 3, 3)=( 0.00000000, 0.00000000, 0.00000000, 0.00000000, 0.00000000, -0.02223278, -0.02223278) + + Wrote ZORA NMR data to ./zno_g.zora_nmrgshift + + + Wrote ZORA NMR data to ./zno_g.zora_nmrgshift_AB + + + + Total DFT energy = -1877.599321272384 + One electron energy = -2712.418874836174 + Coulomb energy = 863.363424483122 + Exchange-Corr. energy = -79.344886823303 + Nuclear repulsion energy = 50.801015903971 + + Scaling correction = 8.627777795742 + + Numeric. integr. density = 37.999999910403 + + Total iterative time = 17.9s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 8 Occ=1.000000D+00 E=-3.248190D+00 + MO Center= 8.5D-11, -7.4D-11, -5.3D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.074933 1 Zn pz 8 -0.404195 1 Zn pz + + Vector 9 Occ=1.000000D+00 E=-3.248115D+00 + MO Center= -5.4D-11, 5.7D-11, -5.3D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.785086 1 Zn py 9 0.733962 1 Zn px + 7 0.295217 1 Zn py 6 -0.275992 1 Zn px + + Vector 10 Occ=1.000000D+00 E=-3.248115D+00 + MO Center= -9.0D-12, -5.5D-12, -5.3D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.785086 1 Zn px 10 0.733962 1 Zn py + 6 -0.295217 1 Zn px 7 -0.275992 1 Zn py + + Vector 11 Occ=1.000000D+00 E=-1.060418D+00 + MO Center= 1.9D-11, 3.7D-12, 2.0D+00, r^2= 4.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.677407 2 O s 34 0.419527 2 O s + 32 0.320308 2 O s + + Vector 12 Occ=1.000000D+00 E=-5.045865D-01 + MO Center= -4.1D-14, 5.3D-12, 2.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.596671 2 O py 35 -0.376769 2 O px + 39 0.365643 2 O py 38 -0.230885 2 O px + + Vector 13 Occ=1.000000D+00 E=-5.045865D-01 + MO Center= -1.6D-11, -1.4D-11, 2.0D+00, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.596671 2 O px 36 0.376769 2 O py + 38 0.365643 2 O px 39 0.230885 2 O py + + Vector 14 Occ=1.000000D+00 E=-4.530137D-01 + MO Center= 7.4D-13, -7.6D-12, 5.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.622799 1 Zn d 0 37 -0.425657 2 O pz + 40 -0.297596 2 O pz 22 0.238107 1 Zn d 0 + + Vector 15 Occ=1.000000D+00 E=-4.390728D-01 + MO Center= -2.8D-11, -2.6D-11, -5.3D-01, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.839308 1 Zn d -2 20 0.317252 1 Zn d -2 + + Vector 16 Occ=1.000000D+00 E=-4.390728D-01 + MO Center= -1.4D-11, -9.4D-12, -5.3D-01, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.839308 1 Zn d 2 24 0.317252 1 Zn d 2 + + Vector 17 Occ=1.000000D+00 E=-4.387368D-01 + MO Center= 1.0D-11, -9.4D-12, -5.1D-01, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.608803 1 Zn d -1 18 0.574636 1 Zn d 1 + 21 0.229758 1 Zn d -1 23 0.216863 1 Zn d 1 + + Vector 18 Occ=1.000000D+00 E=-4.387368D-01 + MO Center= -1.5D-11, -1.6D-11, -5.1D-01, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.608803 1 Zn d 1 16 0.574636 1 Zn d -1 + 23 -0.229758 1 Zn d 1 21 0.216863 1 Zn d -1 + + Vector 19 Occ=1.000000D+00 E=-4.206330D-01 + MO Center= -8.8D-12, 8.6D-13, 8.2D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.561946 1 Zn d 0 37 0.508620 2 O pz + 40 0.316418 2 O pz 22 0.206597 1 Zn d 0 + + Vector 20 Occ=1.000000D+00 E=-2.132864D-01 + MO Center= 6.8D-11, -7.5D-11, -5.6D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.828376 1 Zn s 3 -0.400549 1 Zn s + 5 0.288276 1 Zn s 37 0.161227 2 O pz + + Vector 21 Occ=0.000000D+00 E= 7.125586D-02 + MO Center= 4.8D-11, 5.7D-11, -5.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.849350 1 Zn px 13 0.584136 1 Zn py + 9 -0.225743 1 Zn px 10 -0.155254 1 Zn py + + Vector 22 Occ=0.000000D+00 E= 7.125586D-02 + MO Center= -1.6D-10, 2.8D-10, -5.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.849350 1 Zn py 12 -0.584136 1 Zn px + 10 -0.225743 1 Zn py 9 0.155254 1 Zn px + + Vector 23 Occ=0.000000D+00 E= 9.130088D-02 + MO Center= 1.1D-10, -1.6D-10, -6.2D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -1.547939 1 Zn s 4 1.525455 1 Zn s + 14 0.539913 1 Zn pz 3 -0.307045 1 Zn s + + Vector 24 Occ=0.000000D+00 E= 1.118245D-01 + MO Center= 3.7D-11, 1.2D-11, -4.6D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.012319 1 Zn s 14 0.921785 1 Zn pz + 4 -0.895655 1 Zn s 11 -0.240290 1 Zn pz + 33 -0.176268 2 O s 3 0.162026 1 Zn s + + Vector 25 Occ=0.000000D+00 E= 7.767757D-01 + MO Center= -1.5D-10, 9.2D-11, 2.2D+00, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.595105 2 O s 33 1.516924 2 O s + 37 0.336486 2 O pz 40 -0.326218 2 O pz + 5 0.311243 1 Zn s 32 0.288165 2 O s + 14 0.199513 1 Zn pz 4 -0.164962 1 Zn s + + Vector 26 Occ=0.000000D+00 E= 8.130728D-01 + MO Center= -8.1D-12, -4.9D-11, 1.9D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 1.053239 2 O py 36 -0.892597 2 O py + 38 0.193231 2 O px 35 -0.163759 2 O px + + Vector 27 Occ=0.000000D+00 E= 8.130728D-01 + MO Center= 2.1D-10, -3.9D-11, 1.9D+00, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.053239 2 O px 35 -0.892597 2 O px + 39 -0.193231 2 O py 36 0.163759 2 O py + + Vector 28 Occ=0.000000D+00 E= 9.402435D-01 + MO Center= -4.2D-11, -1.0D-11, 1.2D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 1.043878 2 O pz 37 -0.814533 2 O pz + 34 -0.615652 2 O s 33 0.522109 2 O s + 14 0.395833 1 Zn pz 22 -0.295243 1 Zn d 0 + 17 0.271716 1 Zn d 0 4 0.232988 1 Zn s + + Vector 29 Occ=0.000000D+00 E= 1.392598D+00 + MO Center= -2.7D-12, -1.4D-11, -5.3D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.026658 1 Zn d 2 19 -0.670998 1 Zn d 2 + + Vector 30 Occ=0.000000D+00 E= 1.392598D+00 + MO Center= -1.1D-11, -2.2D-11, -5.3D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.026658 1 Zn d -2 15 -0.670998 1 Zn d -2 + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-3.248022D+00 + MO Center= 1.5D-10, -1.4D-10, -5.3D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.074926 1 Zn pz 8 -0.404191 1 Zn pz + + Vector 9 Occ=1.000000D+00 E=-3.247981D+00 + MO Center= -1.2D-10, 1.2D-10, -5.3D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.784970 1 Zn py 9 0.734081 1 Zn px + 7 0.295172 1 Zn py 6 -0.276037 1 Zn px + + Vector 10 Occ=1.000000D+00 E=-3.247981D+00 + MO Center= -1.1D-11, -7.3D-12, -5.3D-01, r^2= 1.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.784970 1 Zn px 10 0.734081 1 Zn py + 6 -0.295172 1 Zn px 7 -0.276037 1 Zn py + + Vector 11 Occ=1.000000D+00 E=-8.841435D-01 + MO Center= -1.4D-11, 6.6D-12, 2.0D+00, r^2= 4.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.625609 2 O s 34 0.465947 2 O s + 32 0.307811 2 O s + + Vector 12 Occ=1.000000D+00 E=-4.433911D-01 + MO Center= -6.6D-12, -5.1D-12, -3.5D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.805617 1 Zn d 0 22 0.304955 1 Zn d 0 + 37 -0.153751 2 O pz + + Vector 13 Occ=1.000000D+00 E=-4.390040D-01 + MO Center= -1.1D-10, -6.2D-12, -5.3D-01, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.839282 1 Zn d -2 20 0.317291 1 Zn d -2 + + Vector 14 Occ=1.000000D+00 E=-4.390040D-01 + MO Center= -7.5D-11, 1.8D-11, -5.3D-01, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.839283 1 Zn d 2 24 0.317291 1 Zn d 2 + + Vector 15 Occ=1.000000D+00 E=-4.389381D-01 + MO Center= 8.1D-11, -4.5D-11, -5.2D-01, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.609151 1 Zn d -1 18 0.576324 1 Zn d 1 + 21 0.230453 1 Zn d -1 23 0.218034 1 Zn d 1 + + Vector 16 Occ=1.000000D+00 E=-4.389381D-01 + MO Center= 6.2D-11, -2.8D-11, -5.2D-01, r^2= 2.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.609151 1 Zn d 1 16 0.576324 1 Zn d -1 + 23 -0.230453 1 Zn d 1 21 0.218034 1 Zn d -1 + + Vector 17 Occ=1.000000D+00 E=-3.785738D-01 + MO Center= 5.4D-12, -4.6D-12, 1.7D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.611706 2 O pz 40 0.420605 2 O pz + 17 0.232830 1 Zn d 0 4 -0.215783 1 Zn s + + Vector 18 Occ=1.000000D+00 E=-2.095715D-01 + MO Center= 4.8D-10, -4.5D-11, -5.4D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.816042 1 Zn s 3 -0.394739 1 Zn s + 5 0.288058 1 Zn s 37 0.194354 2 O pz + 40 0.158935 2 O pz + + Vector 19 Occ=0.000000D+00 E=-1.739233D-01 + MO Center= -5.4D-11, -1.4D-10, 1.9D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.564217 2 O py 39 0.491364 2 O py + 35 0.236268 2 O px 38 0.205760 2 O px + + Vector 20 Occ=0.000000D+00 E=-1.739233D-01 + MO Center= -2.7D-10, 1.1D-10, 1.9D+00, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.564217 2 O px 38 0.491364 2 O px + 36 -0.236268 2 O py 39 -0.205760 2 O py + + Vector 21 Occ=0.000000D+00 E= 7.333064D-02 + MO Center= -2.9D-11, 4.8D-12, -5.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.854240 1 Zn px 13 0.575013 1 Zn py + 9 -0.226920 1 Zn px 10 -0.152747 1 Zn py + + Vector 22 Occ=0.000000D+00 E= 7.333064D-02 + MO Center= -1.7D-10, 3.0D-10, -5.0D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.854240 1 Zn py 12 -0.575013 1 Zn px + 10 -0.226920 1 Zn py 9 0.152747 1 Zn px + + Vector 23 Occ=0.000000D+00 E= 9.380592D-02 + MO Center= 1.2D-10, -1.5D-10, -6.2D-01, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -1.603008 1 Zn s 4 1.583041 1 Zn s + 14 0.483792 1 Zn pz 3 -0.319249 1 Zn s + + Vector 24 Occ=0.000000D+00 E= 1.164455D-01 + MO Center= 3.0D-11, 2.1D-11, -4.4D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.958519 1 Zn pz 5 0.930212 1 Zn s + 4 -0.790141 1 Zn s 11 -0.249115 1 Zn pz + 33 -0.159142 2 O s 40 0.152434 2 O pz + + Vector 25 Occ=0.000000D+00 E= 8.451349D-01 + MO Center= 5.1D-11, 3.7D-11, 2.3D+00, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.513838 2 O s 33 1.481026 2 O s + 40 -0.419096 2 O pz 37 0.413032 2 O pz + 32 0.286671 2 O s 5 0.283653 1 Zn s + 4 -0.171411 1 Zn s + + Vector 26 Occ=0.000000D+00 E= 9.406387D-01 + MO Center= -6.1D-12, -3.3D-11, 1.9D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 -1.002063 2 O py 36 0.953084 2 O py + 38 -0.186746 2 O px 35 0.177618 2 O px + + Vector 27 Occ=0.000000D+00 E= 9.406387D-01 + MO Center= -2.5D-10, 4.7D-11, 1.9D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -1.002063 2 O px 35 0.953084 2 O px + 39 0.186746 2 O py 36 -0.177618 2 O py + + Vector 28 Occ=0.000000D+00 E= 9.719508D-01 + MO Center= 2.0D-10, -5.7D-11, 1.1D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 40 0.987398 2 O pz 37 -0.786573 2 O pz + 34 -0.723184 2 O s 33 0.640316 2 O s + 14 0.390210 1 Zn pz 22 -0.329772 1 Zn d 0 + 17 0.293126 1 Zn d 0 4 0.215903 1 Zn s + + Vector 29 Occ=0.000000D+00 E= 1.392573D+00 + MO Center= -5.1D-12, -1.4D-11, -5.3D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.026646 1 Zn d 2 19 -0.671031 1 Zn d 2 + + Vector 30 Occ=0.000000D+00 E= 1.392573D+00 + MO Center= -1.2D-11, -2.3D-11, -5.3D-01, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.026646 1 Zn d -2 15 -0.671031 1 Zn d -2 + + + 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 1.000 1.000 0.947 0.947 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 20 19 12 13 14 15 16 17 18 + overlap 0.999 0.809 0.809 0.899 1.000 1.000 0.994 0.994 0.897 0.997 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 28 29 30 + overlap 0.998 0.998 0.998 0.997 0.996 0.995 0.995 0.996 1.000 1.000 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 38 37 34 35 36 41 42 + overlap 1.000 1.000 0.999 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + + alpha 41 42 43 44 45 + beta 39 40 43 44 45 + overlap 1.000 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 2.0036 (Exact = 2.0000) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.04913215 + + moments of inertia (a.u.) + ------------------ + 285.549112436941 0.000000000000 0.000000000000 + 0.000000000000 285.549112436941 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -20.000000 -18.000000 38.000000 + + 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 0.551145 -3.488238 4.039383 0.000000 + + 2 2 0 0 -14.541941 -7.976136 -6.565805 0.000000 + 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 2 0 -14.541941 -7.976136 -6.565805 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -15.015341 -92.171756 -63.806650 140.963065 + + + Parallel integral file used 3 records with 0 large values + + + ZORA NMR Hyperfine + ------------------ + + + Hyperfine Tensor (in au) + ------------------------ + +nat_slc= 1 + In hnd_hyperfine_zora:: atomnr( 1)= 1 +(con,gnu,isonr,const_hfine)( 1, 1)=( 95.52131600, 0.35019160, 67, 33.45076249) + + Read ZORA NMR data from ./zno_g.zora_nmrhyp + + NWChem CPHF Module + ------------------ + + + scftype = UHF + nalpha = 20 + nbeta = 18 + variables = 986 + # of vectors = 3 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 30 + + + Integral file = ./zno_g.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 10 Max. records in file = 151697 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.003D+04 #integrals = 9.154D+04 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 2.011842048252964E-006 + + +Iterative solution of linear equations + No. of variables 986 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-04 + Start time 14.7 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 9.16D-04 16.2 + 2 6 5.29D-04 17.9 + 3 9 2.95D-04 19.4 + 4 12 1.34D-04 20.9 + 5 15 5.90D-06 22.6 + + Parallel integral file used 3 records with 0 large values + + + Wrote CPHF data to ./zno_g.zora_hypcphf + +NATOMS= 1 +NW:(dia,par,dia+par)(1,1,1)=( -0.04011672 0.00162889 -0.03848783 ) +NW:(dia,par,dia+par)(1,2,1)=( -0.00000000 0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(1,3,1)=( 0.00000000 -0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(2,1,1)=( -0.00000000 0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(2,2,1)=( -0.04011672 0.00162889 -0.03848783 ) +NW:(dia,par,dia+par)(2,3,1)=( -0.00000000 -0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(3,1,1)=( 0.00000000 -0.00000000 0.00000000 ) +NW:(dia,par,dia+par)(3,2,1)=( -0.00000000 -0.00000000 -0.00000000 ) +NW:(dia,par,dia+par)(3,3,1)=( -0.03040405 0.00089603 -0.02950801 ) + Atom: 1 Zn + + ----- A-tensor in atomic units ---- ------------- A (MHz) ------------ + + FC, SD terms: + isotropic A(au) -0.0369 A(MHz) -1.2336 + -0.0401 -0.0000 0.0000 -1.3419 -0.0000 0.0000 + -0.0000 -0.0401 -0.0000 -0.0000 -1.3419 -0.0000 + 0.0000 -0.0000 -0.0304 0.0000 -0.0000 -1.0170 + + PSO-Spin-Orbit terms: + isotropic A(au) 0.0014 A(MHz) 0.0463 + 0.0016 0.0000 -0.0000 0.0545 0.0000 -0.0000 + 0.0000 0.0016 -0.0000 0.0000 0.0545 -0.0000 + -0.0000 -0.0000 0.0009 -0.0000 -0.0000 0.0300 + + Total hyperfine coupling tensor: + isotropic A(au) -0.0355 A(MHz) -1.1873 + -0.0385 -0.0000 0.0000 -1.2874 -0.0000 0.0000 + -0.0000 -0.0385 -0.0000 -0.0000 -1.2874 -0.0000 + 0.0000 -0.0000 -0.0295 0.0000 -0.0000 -0.9871 + + In principal axis representation: total span,skew and asymm + span skew asymm span skew asymm + 0.0090 1.0000 0.0000 0.3004 33.4508 0.0000 + + Principal Components and Axis System + 1 2 3 1 2 3 + -0.0385 -0.0385 -0.0295 -1.2874 -1.2874 -0.9871 + +1 -0.0000 1.0000 0.0000 +2 1.0000 -0.0000 -0.0000 +3 -0.0000 0.0000 1.0000 + + + + + ZORA g-Shift + ------------ + + + g-Shift Tensor (in ppm) + ----------------------- + + + Read ZORA NMR data from ./zno_g.zora_nmrgshift + + + Read ZORA NMR data from ./zno_g.zora_nmrgshift_AB + +nocc=( 20, 18) nclos=( 0, 0) nvirt=( 25, 27) scftyp=UHF) + coeffpol= 2.00000000000000 + NWChem CPHF Module + ------------------ + + + scftype = UHF + nalpha = 20 + nbeta = 18 + variables = 986 + # of vectors = 3 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 30 + + + Integral file = ./zno_g.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 10 Max. records in file = 151695 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.003D+04 #integrals = 9.154D+04 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + SCF residual: 2.011842048289549E-006 + + +Iterative solution of linear equations + No. of variables 986 + No. of equations 3 + Maximum subspace 30 + Iterations 50 + Convergence 1.0D-04 + Start time 27.4 + + + iter nsub residual time + ---- ------ -------- --------- + 1 3 1.28D+00 29.0 + 2 6 9.93D-01 30.9 + 3 9 1.94D-01 32.7 + 4 12 1.32D-02 34.8 + 5 15 6.77D-04 36.8 + 6 18 5.07D-05 39.7 + + Parallel integral file used 3 records with 0 large values + + + Wrote CPHF data to ./zno_g.zora_gshiftcphf + +NW-1:(dia,gauge,OO,OV,Totpar)(1,1)=( -20.925886 0.000000 -0.043507 -0.399158 -0.442666 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.000000 0.000000 0.000000 -0.000000 -0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000000 0.000000 0.000000 -0.000000 -0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.000000 0.000000 0.000000 -0.000000 -0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,2)=( -20.925886 0.000000 -0.043507 -0.399158 -0.442666 ) +NW-1:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000000 0.000000 -0.000000 -0.000000 -0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 0.000000 -0.000000 -0.000000 -0.000000 ) +NW-1:(dia,gauge,OO,OV,Totpar)(3,3)=( -20.923991 0.000000 0.000000 0.004956 0.004956 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,1)=( -20.879414 0.000000 -0.026256 -5.507190 -5.533447 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,2)=( -0.000000 0.000000 0.000000 -0.000000 -0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(1,3)=( -0.000000 0.000000 0.000000 -0.000000 -0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,1)=( -0.000000 0.000000 0.000000 -0.000000 -0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,2)=( -20.879414 0.000000 -0.026256 -5.507190 -5.533447 ) +NW-2:(dia,gauge,OO,OV,Totpar)(2,3)=( -0.000000 0.000000 0.000000 -0.000000 -0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,1)=( -0.000000 0.000000 -0.000000 -0.000000 -0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,2)=( -0.000000 0.000000 -0.000000 -0.000000 -0.000000 ) +NW-2:(dia,gauge,OO,OV,Totpar)(3,3)=( -20.901758 0.000000 0.000000 0.004898 0.004898 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,1)=( -0.046472 0.000000 -0.017251 5.108032 5.090781 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,2)=( 0.000000 0.000000 -0.000000 -0.000000 -0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(1,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,1)=( 0.000000 0.000000 -0.000000 -0.000000 -0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,2)=( -0.046472 0.000000 -0.017251 5.108032 5.090781 ) +NW-T:(dia,gauge,OO,OV,Totpar)(2,3)=( 0.000000 0.000000 0.000000 0.000000 0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,1)=( 0.000000 0.000000 0.000000 -0.000000 -0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,2)=( 0.000000 0.000000 -0.000000 -0.000000 -0.000000 ) +NW-T:(dia,gauge,OO,OV,Totpar)(3,3)=( -0.022233 0.000000 0.000000 0.000058 0.000058 ) + Diamagnetic + -0.0465 0.0000 0.0000 + 0.0000 -0.0465 0.0000 + 0.0000 0.0000 -0.0222 + + Paramagnetic + 5.0908 -0.0000 -0.0000 + -0.0000 5.0908 -0.0000 + -0.0000 -0.0000 0.0001 + + Total g shift Tensor + 5.0443 -0.0000 -0.0000 + -0.0000 5.0443 -0.0000 + -0.0000 -0.0000 -0.0222 + + isotropic = 3.3555 + anisotropy = 2.5332 + + Principal Components and Axis System + 1 2 3 + 5.0443 5.0443 -0.0222 + + 1 0.9737 0.2279 0.0000 + 2 -0.2279 0.9737 0.0000 + 3 -0.0000 -0.0000 1.0000 + + + + + Task times cpu: 57.2s wall: 37.7s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + array 0 => double precision dft_zora_Hyperfine: g_AtNr(1,1), handle: -928 + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 2141 2140 7.75e+05 2.27e+04 1.70e+05 561 0 911 +number of processes/call 1.02e+00 1.58e+00 1.02e+00 0.00e+00 0.00e+00 +bytes total: 4.80e+08 3.38e+07 1.87e+08 6.00e+03 0.00e+00 7.29e+03 +bytes remote: 1.09e+07 4.93e+06 1.47e+07 -5.83e+03 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1525968 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 43 73 + current total bytes 0 0 + maximum total bytes 9279976 22512648 + maximum total K-bytes 9280 22513 + maximum total M-bytes 10 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 + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, M. Malagoli, + A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, + J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, + J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, + V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, + 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. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, + J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, + M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, + J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 60.4s wall: 39.8s