argument 1 = orbitals.nw ============================== echo of input deck ============================== ## ## Example of how to generate cube file for a range of molecular ## orbitals using python and dplot. ## title "Python molecular orbital dplot test" echo start test geometry "system" units angstroms nocenter noautoz noautosym N 0.0 0.0 -0.549 N 0.0 0.0 0.549 end set geometry "system" basis N library 6-31G* end dft xc pbe0 end task dft energy python # plot lowest 10 orbitals, i.e, up to LUMO+2 orbmin = 1 orbmax = 10 orbs = [i for i in range(orbmin, orbmax+1)] # note: +1 since python lists start from 0 for iorb in orbs: fname = "orbital_{0:005d}.cube".format(iorb) # formatting works up to 99999 orbitals str = ''' dplot title "Molecular Orbital {orb}" limitxyz -2.0 2.0 50 -2.0 2.0 50 -4.0 4.0 100 orbitals view; 1; {orb} spin total gaussian output {out} end '''.format(orb=iorb, out=fname) input_parse (str) dplot () end task python ================================================================================ 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 = edge program = /work/klopata/nwchem/nwchem-dev-local2/bin/LINUX64/nwchem date = Wed Aug 17 16:53:36 2016 compiled = Wed_Aug_17_16:27:47_2016 source = /work/klopata/nwchem/nwchem-dev-local2 nwchem branch = Development nwchem revision = 28241 ga revision = 10646 input = orbitals.nw prefix = test. data base = ./test.db status = startup nproc = 4 time left = -1s Memory information ------------------ heap = 13107196 doubles = 100.0 Mbytes stack = 13107201 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 ------------------- Python molecular orbital dplot test ----------------------------------- Scaling coordinates for geometry "system" by 1.889725989 (inverse scale = 0.529177249) Geometry "system" -> "" ----------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 N 7.0000 0.00000000 0.00000000 -0.54900000 2 N 7.0000 0.00000000 0.00000000 0.54900000 Atomic Mass ----------- N 14.003070 Effective nuclear repulsion energy (a.u.) 23.6153781430 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 2 system N 0.00000000 0.00000000 -0.54900000 N 0.00000000 0.00000000 0.54900000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 N | 2.07492 | 1.09800 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== library name resolved from: environment library file name is: Basis "ao basis" -> "" (cartesian) ----- N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.17351100E+03 0.001835 1 S 6.27457900E+02 0.013995 1 S 1.42902100E+02 0.068587 1 S 4.02343300E+01 0.232241 1 S 1.28202100E+01 0.469070 1 S 4.39043700E+00 0.360455 2 S 1.16263580E+01 -0.114961 2 S 2.71628000E+00 -0.169118 2 S 7.72218000E-01 1.145852 3 P 1.16263580E+01 0.067580 3 P 2.71628000E+00 0.323907 3 P 7.72218000E-01 0.740895 4 S 2.12031300E-01 1.000000 5 P 2.12031300E-01 1.000000 6 D 8.00000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- N 6-31G* 6 15 3s2p1d NWChem DFT Module ----------------- Python molecular orbital dplot test Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- N 6-31G* 6 15 3s2p1d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 14 Alpha electrons : 7 Beta electrons : 7 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 AO basis - number of functions: 30 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 -------------- PBE0 Method XC Functional Hartree-Fock (Exact) Exchange 0.250 PerdewBurkeErnzerhof Exchange Functional 0.750 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local Grid Information ---------------- Grid used for XC integration: medium Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- N 0.65 49 5.0 434 Grid pruning is: on Number of quadrature shells: 98 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 30 iters 30 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -108.58747649 Non-variational initial energy ------------------------------ Total energy = -109.093910 1-e energy = -193.880762 2-e energy = 61.171474 HOMO = -0.423369 LUMO = 0.030424 Time after variat. SCF: 0.0 Time prior to 1st pass: 0.0 #quartets = 3.080D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% Integral file = ./test.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 2 Max. records in file = 806327 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./test.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 5 Max. recs in file = 4300064 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 12.91 12912900 Stack Space remaining (MW): 13.11 13106916 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -109.3844884468 -1.33D+02 1.14D-02 1.81D-01 0.1 d= 0,ls=0.0,diis 2 -109.3968911531 -1.24D-02 4.64D-03 2.96D-02 0.1 d= 0,ls=0.0,diis 3 -109.4000916002 -3.20D-03 8.15D-04 1.26D-03 0.1 d= 0,ls=0.0,diis 4 -109.4002390429 -1.47D-04 2.02D-05 3.48D-07 0.1 Resetting Diis d= 0,ls=0.0,diis 5 -109.4002390879 -4.49D-08 1.82D-06 6.71D-09 0.2 Total DFT energy = -109.400239087885 One electron energy = -194.427198856299 Coulomb energy = 74.969753249828 Exchange-Corr. energy = -13.558171624388 Nuclear repulsion energy = 23.615378142974 Numeric. integr. density = 14.000000572806 Total iterative time = 0.1s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.450538D+01 MO Center= -3.3D-18, 1.2D-17, -2.0D-09, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702136 1 N s 16 0.702136 2 N s Vector 2 Occ=2.000000D+00 E=-1.450351D+01 MO Center= -4.7D-17, -3.4D-18, 2.0D-09, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.702369 1 N s 16 -0.702369 2 N s Vector 3 Occ=2.000000D+00 E=-1.154505D+00 MO Center= -1.9D-16, 1.3D-16, -3.1D-12, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.337844 1 N s 17 0.337844 2 N s 5 0.227839 1 N pz 20 -0.227839 2 N pz 6 0.186482 1 N s 21 0.186482 2 N s 1 -0.160224 1 N s 16 -0.160224 2 N s 9 0.033472 1 N pz 24 -0.033472 2 N pz Vector 4 Occ=2.000000D+00 E=-5.683079D-01 MO Center= 1.7D-16, 2.0D-17, -2.4D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.530252 1 N s 21 -0.530252 2 N s 2 0.334358 1 N s 17 -0.334358 2 N s 5 -0.212644 1 N pz 20 -0.212644 2 N pz 1 -0.150973 1 N s 16 0.150973 2 N s 9 -0.061620 1 N pz 24 -0.061620 2 N pz Vector 5 Occ=2.000000D+00 E=-4.775208D-01 MO Center= 3.6D-16, 6.1D-16, -5.0D-12, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.333809 1 N py 19 0.333809 2 N py 3 0.304525 1 N px 18 0.304525 2 N px 8 0.172984 1 N py 23 0.172984 2 N py 7 0.157809 1 N px 22 0.157809 2 N px 14 0.052120 1 N dyz 29 -0.052120 2 N dyz Vector 6 Occ=2.000000D+00 E=-4.775208D-01 MO Center= 3.9D-16, -3.2D-16, -5.0D-12, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.333809 1 N px 18 0.333809 2 N px 4 -0.304525 1 N py 19 -0.304525 2 N py 7 0.172984 1 N px 22 0.172984 2 N px 8 -0.157809 1 N py 23 -0.157809 2 N py 12 0.052120 1 N dxz 27 -0.052120 2 N dxz Vector 7 Occ=2.000000D+00 E=-4.385453D-01 MO Center= -8.1D-16, -1.6D-16, 2.5D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.458264 1 N pz 20 -0.458264 2 N pz 6 -0.338115 1 N s 21 -0.338115 2 N s 9 0.197563 1 N pz 24 -0.197563 2 N pz 2 -0.104788 1 N s 17 -0.104788 2 N s 1 0.057830 1 N s 16 0.057830 2 N s Vector 8 Occ=0.000000D+00 E=-8.694365D-03 MO Center= 8.1D-17, -1.2D-17, 4.8D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.556764 1 N py 23 -0.556764 2 N py 4 0.485475 1 N py 19 -0.485475 2 N py 7 0.134152 1 N px 22 -0.134152 2 N px 3 0.116975 1 N px 18 -0.116975 2 N px Vector 9 Occ=0.000000D+00 E=-8.694365D-03 MO Center= -1.6D-16, 1.6D-16, 4.8D-12, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.556764 1 N px 22 -0.556764 2 N px 3 0.485475 1 N px 18 -0.485475 2 N px 8 -0.134152 1 N py 23 0.134152 2 N py 4 -0.116975 1 N py 19 0.116975 2 N py Vector 10 Occ=0.000000D+00 E= 4.320028D-01 MO Center= 2.2D-16, 4.7D-17, -9.3D-12, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.938632 1 N s 21 -3.938632 2 N s 9 2.617448 1 N pz 24 2.617448 2 N pz 2 0.241882 1 N s 17 -0.241882 2 N s 5 0.113570 1 N pz 20 0.113570 2 N pz 1 -0.098226 1 N s 16 0.098226 2 N s Vector 11 Occ=0.000000D+00 E= 6.044618D-01 MO Center= -5.9D-15, 2.2D-17, -3.5D-12, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.875028 1 N pz 24 -0.875028 2 N pz 2 -0.493230 1 N s 17 -0.493230 2 N s 6 0.357398 1 N s 21 0.357398 2 N s 5 -0.342438 1 N pz 20 0.342438 2 N pz 15 -0.162729 1 N dzz 30 -0.162729 2 N dzz Vector 12 Occ=0.000000D+00 E= 6.274167D-01 MO Center= 4.8D-15, -1.3D-14, -1.7D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.592223 1 N py 19 0.592223 2 N py 8 -0.588963 1 N py 23 -0.588963 2 N py 3 -0.214966 1 N px 18 -0.214966 2 N px 7 0.213783 1 N px 22 0.213783 2 N px 14 0.141441 1 N dyz 29 -0.141441 2 N dyz Vector 13 Occ=0.000000D+00 E= 6.274167D-01 MO Center= 3.7D-15, 1.4D-15, -1.7D-11, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.592223 1 N px 18 0.592223 2 N px 7 -0.588963 1 N px 22 -0.588963 2 N px 4 0.214966 1 N py 19 0.214966 2 N py 8 -0.213783 1 N py 23 -0.213783 2 N py 12 0.141441 1 N dxz 27 -0.141441 2 N dxz Vector 14 Occ=0.000000D+00 E= 6.598215D-01 MO Center= -2.4D-15, 1.2D-14, 3.5D-12, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.023382 1 N s 21 1.023382 2 N s 2 -0.707618 1 N s 17 -0.707618 2 N s 9 -0.424279 1 N pz 24 0.424279 2 N pz 5 0.394165 1 N pz 20 -0.394165 2 N pz 15 -0.167799 1 N dzz 30 -0.167799 2 N dzz Vector 15 Occ=0.000000D+00 E= 7.783612D-01 MO Center= 4.7D-16, 2.4D-15, 1.6D-11, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.197073 1 N py 23 -1.197073 2 N py 4 -0.677196 1 N py 19 0.677196 2 N py 7 0.228775 1 N px 22 -0.228775 2 N px 3 -0.129420 1 N px 18 0.129420 2 N px 14 0.085081 1 N dyz 29 0.085081 2 N dyz Vector 16 Occ=0.000000D+00 E= 7.783612D-01 MO Center= -7.3D-17, 5.5D-17, 1.6D-11, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.197073 1 N px 22 -1.197073 2 N px 3 -0.677196 1 N px 18 0.677196 2 N px 8 -0.228775 1 N py 23 0.228775 2 N py 4 0.129420 1 N py 19 -0.129420 2 N py 12 0.085081 1 N dxz 27 0.085081 2 N dxz Vector 17 Occ=0.000000D+00 E= 8.193146D-01 MO Center= -9.0D-16, -2.4D-15, 1.1D-11, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.414450 1 N s 21 -1.414450 2 N s 5 0.714157 1 N pz 20 0.714157 2 N pz 15 -0.327139 1 N dzz 30 0.327139 2 N dzz 2 -0.269617 1 N s 17 0.269617 2 N s 1 -0.067568 1 N s 16 0.067568 2 N s Vector 18 Occ=0.000000D+00 E= 1.265980D+00 MO Center= 3.4D-16, 2.2D-17, 1.9D-13, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.005422 1 N s 21 -7.005422 2 N s 9 3.167007 1 N pz 24 3.167007 2 N pz 2 -1.267710 1 N s 17 1.267710 2 N s 5 -0.289327 1 N pz 20 -0.289327 2 N pz 10 -0.236607 1 N dxx 13 -0.236607 1 N dyy Vector 19 Occ=0.000000D+00 E= 1.452735D+00 MO Center= -4.1D-16, 7.4D-19, -4.7D-12, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.128097 1 N dxy 26 1.128097 2 N dxy Vector 20 Occ=0.000000D+00 E= 1.452735D+00 MO Center= -2.4D-16, -1.7D-16, -4.7D-12, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.564048 1 N dxx 13 -0.564048 1 N dyy 25 0.564048 2 N dxx 28 -0.564048 2 N dyy Vector 21 Occ=0.000000D+00 E= 1.563690D+00 MO Center= 2.5D-16, -8.6D-18, -1.4D-12, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.961552 1 N dxz 27 -0.961552 2 N dxz 14 -0.387767 1 N dyz 29 0.387767 2 N dyz 3 -0.251444 1 N px 18 -0.251444 2 N px 4 0.101400 1 N py 19 0.101400 2 N py 7 0.055858 1 N px 22 0.055858 2 N px Vector 22 Occ=0.000000D+00 E= 1.563690D+00 MO Center= 2.0D-16, 4.7D-16, -1.4D-12, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.961552 1 N dyz 29 -0.961552 2 N dyz 12 0.387767 1 N dxz 27 -0.387767 2 N dxz 4 -0.251444 1 N py 19 -0.251444 2 N py 3 -0.101400 1 N px 18 -0.101400 2 N px 8 0.055858 1 N py 23 0.055858 2 N py Vector 23 Occ=0.000000D+00 E= 1.952629D+00 MO Center= -2.9D-16, 8.1D-17, 4.7D-12, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.351423 1 N dxy 26 -1.351423 2 N dxy Vector 24 Occ=0.000000D+00 E= 1.952629D+00 MO Center= -1.5D-16, -2.1D-16, 4.7D-12, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.675712 1 N dxx 13 -0.675712 1 N dyy 25 -0.675712 2 N dxx 28 0.675712 2 N dyy Vector 25 Occ=0.000000D+00 E= 2.426407D+00 MO Center= 2.1D-16, 1.5D-16, 1.1D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.670019 1 N dxx 13 0.670019 1 N dyy 25 0.670019 2 N dxx 28 0.670019 2 N dyy 9 -0.572634 1 N pz 24 0.572634 2 N pz 15 -0.563351 1 N dzz 30 -0.563351 2 N dzz 6 -0.531450 1 N s 21 -0.531450 2 N s Vector 26 Occ=0.000000D+00 E= 2.614245D+00 MO Center= -1.9D-15, -3.0D-16, 2.1D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.905822 1 N dxz 27 1.905822 2 N dxz 7 0.481626 1 N px 22 -0.481626 2 N px 14 0.324207 1 N dyz 29 0.324207 2 N dyz 3 0.243006 1 N px 18 -0.243006 2 N px 8 0.081931 1 N py 23 -0.081931 2 N py Vector 27 Occ=0.000000D+00 E= 2.614245D+00 MO Center= 1.7D-16, -5.6D-16, 2.1D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.905822 1 N dyz 29 1.905822 2 N dyz 8 0.481626 1 N py 23 -0.481626 2 N py 12 -0.324207 1 N dxz 27 -0.324207 2 N dxz 4 0.243006 1 N py 19 -0.243006 2 N py 7 -0.081931 1 N px 22 0.081931 2 N px Vector 28 Occ=0.000000D+00 E= 2.860296D+00 MO Center= 7.0D-16, 7.7D-16, -1.0D-11, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.250802 1 N s 21 -3.250802 2 N s 9 1.724442 1 N pz 24 1.724442 2 N pz 15 1.338855 1 N dzz 30 -1.338855 2 N dzz 5 1.114409 1 N pz 20 1.114409 2 N pz 10 -0.503902 1 N dxx 13 -0.503902 1 N dyy Vector 29 Occ=0.000000D+00 E= 3.318351D+00 MO Center= -1.3D-16, -2.2D-16, 8.4D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.284716 1 N s 17 1.284716 2 N s 15 -1.101501 1 N dzz 30 -1.101501 2 N dzz 6 0.814016 1 N s 21 0.814016 2 N s 10 -0.792886 1 N dxx 13 -0.792886 1 N dyy 25 -0.792886 2 N dxx 28 -0.792886 2 N dyy Vector 30 Occ=0.000000D+00 E= 3.626311D+00 MO Center= 1.1D-15, -4.1D-16, 5.1D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.003822 1 N s 21 -4.003822 2 N s 9 1.253310 1 N pz 24 1.253310 2 N pz 15 -1.201103 1 N dzz 30 1.201103 2 N dzz 10 -1.080035 1 N dxx 13 -1.080035 1 N dyy 25 1.080035 2 N dxx 28 1.080035 2 N dyy center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 30.143634550169 0.000000000000 0.000000000000 0.000000000000 30.143634550169 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 -7.000000 -7.000000 14.000000 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 -7.466498 -3.733249 -3.733249 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 -7.466498 -3.733249 -3.733249 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -8.608677 -11.838595 -11.838595 15.068513 Parallel integral file used 4 records with 0 large values Task times cpu: 0.1s wall: 0.2s NWChem Input Module ------------------- NWChem Python program --------------------- # plot lowest 10 orbitals, i.e, up to LUMO+2 orbmin = 1 orbmax = 10 orbs = [i for i in range(orbmin, orbmax+1)] # note: +1 since python lists start from 0 for iorb in orbs: fname = "orbital_{0:005d}.cube".format(iorb) # formatting works up to 99999 orbitals str = ''' dplot title "Molecular Orbital {orb}" limitxyz -2.0 2.0 50 -2.0 2.0 50 -4.0 4.0 100 orbitals view; 1; {orb} spin total gaussian output {out} end '''.format(orb=iorb, out=fname) input_parse (str) dplot () NWChem Input Module ------------------- File vec is ./test.movecs Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -3.77945 3.77945 50 Y -3.77945 3.77945 50 Z -7.55891 7.55891 100 Total number of grid points = 262701 1-st set of MOs : ./test.movecs Output is written to : orbital_00001.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 1 is plotted max element 6.0317437628113488 NWChem Input Module ------------------- File vec is ./test.movecs Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -3.77945 3.77945 50 Y -3.77945 3.77945 50 Z -7.55891 7.55891 100 Total number of grid points = 262701 1-st set of MOs : ./test.movecs Output is written to : orbital_00002.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 2 is plotted max element 6.0335863709809923 NWChem Input Module ------------------- File vec is ./test.movecs Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -3.77945 3.77945 50 Y -3.77945 3.77945 50 Z -7.55891 7.55891 100 Total number of grid points = 262701 1-st set of MOs : ./test.movecs Output is written to : orbital_00003.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 3 is plotted max element 1.3433717329403378 NWChem Input Module ------------------- File vec is ./test.movecs Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -3.77945 3.77945 50 Y -3.77945 3.77945 50 Z -7.55891 7.55891 100 Total number of grid points = 262701 1-st set of MOs : ./test.movecs Output is written to : orbital_00004.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 4 is plotted max element 1.2195328662850116 NWChem Input Module ------------------- File vec is ./test.movecs Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -3.77945 3.77945 50 Y -3.77945 3.77945 50 Z -7.55891 7.55891 100 Total number of grid points = 262701 1-st set of MOs : ./test.movecs Output is written to : orbital_00005.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 5 is plotted max element 0.39738698217146201 NWChem Input Module ------------------- File vec is ./test.movecs Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -3.77945 3.77945 50 Y -3.77945 3.77945 50 Z -7.55891 7.55891 100 Total number of grid points = 262701 1-st set of MOs : ./test.movecs Output is written to : orbital_00006.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 6 is plotted max element 0.39738698217146062 NWChem Input Module ------------------- File vec is ./test.movecs Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -3.77945 3.77945 50 Y -3.77945 3.77945 50 Z -7.55891 7.55891 100 Total number of grid points = 262701 1-st set of MOs : ./test.movecs Output is written to : orbital_00007.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 7 is plotted max element 0.44984875660666634 NWChem Input Module ------------------- File vec is ./test.movecs Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -3.77945 3.77945 50 Y -3.77945 3.77945 50 Z -7.55891 7.55891 100 Total number of grid points = 262701 1-st set of MOs : ./test.movecs Output is written to : orbital_00008.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 8 is plotted max element 0.42040189259866689 NWChem Input Module ------------------- File vec is ./test.movecs Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -3.77945 3.77945 50 Y -3.77945 3.77945 50 Z -7.55891 7.55891 100 Total number of grid points = 262701 1-st set of MOs : ./test.movecs Output is written to : orbital_00009.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 9 is plotted max element 0.42040189259866745 NWChem Input Module ------------------- File vec is ./test.movecs Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -3.77945 3.77945 50 Y -3.77945 3.77945 50 Z -7.55891 7.55891 100 Total number of grid points = 262701 1-st set of MOs : ./test.movecs Output is written to : orbital_00010.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 10 is plotted max element 0.81904606938723534 Task times cpu: 2.2s wall: 2.2s 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: 120 120 7101 645 255 0 0 741 number of processes/call 1.97e+00 1.58e+00 1.55e+00 0.00e+00 0.00e+00 bytes total: 3.15e+06 3.53e+05 7.88e+05 0.00e+00 0.00e+00 5.93e+03 bytes remote: 1.77e+06 1.71e+05 4.76e+05 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 65280 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 21 51 current total bytes 0 0 maximum total bytes 1553896 22510888 maximum total K-bytes 1554 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 ------- 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: 2.4s wall: 3.4s