argument 1 = /people/bylaska/Work/SNWC/tifany-164822-perm/tifany-164822.nw ============================== echo of input deck ============================== permanent_dir /people/bylaska/Work/SNWC/tifany-164822-perm scratch_dir /people/bylaska/Work/SNWC/tifany-164822-perm ######################### START NWCHEM INPUT DECK - NWJOB 800246 ######################## # # queue_nwchem_JobId: 62e98c3d0bb95b3c0524dafc # queue_nwchem_restart_count: 0 # #nwchem_input tifany-164822.nw #nwchem_output tifany-164822.out00 #nwchem_done tifany-164822.done # #mformula_off # #transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube # #permdir tifany-164822-perm #deletescratch yes #queuesave no # #machine econstance #cputime 23:00:00 #ncpus 48 #queue regular #account mq_bylaska # ######################### START NWCHEM INPUT DECK - NWJOB 164822 ######################## # # NWChemJobId: 62dd050834a4b216e6408bb1 # # NWChem Input Generation (tnt_submit5) - The current time is Sun Jul 24 01:38:26 2022 # - adding tag homolumoresubmitjob:72341:homolumoresubmitjob osmiles:[Xe]:osmiles to input deck. # # - pubchem_synonyms = ['7440-63-3', 'Xe', 'Xenon', 'UNII-3H3U766W84', 'xenon atom', 'CHEBI:49957', '3H3U766W84', 'EINECS 231-172-7', 'UN2036', 'UN2591', 'xenon dihydride', 'xenon hydride', 'Xenon, compressed', 'Xenopure (TN)', 'xenon(0)', 'Xenon (JAN)', # # - queue_number = 164822 # - mformula = Xe1 # - name = /srv/arrows/Projects/Work/homolumo-72341.xyz theory{dft} xc{pbe0} basis{unknown} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients} # - smiles = [Xe] # - csmiles = [Xe] # - InChI = InChI=1S/Xe # - InChIKey = FHNFHKCVQCLJFQ-UHFFFAOYSA-N # - pubchem_cid = 23991 # - pubchem_smiles = [Xe] # - pubchem_iupac = xenon # - pubchem_synonym0 = 7440-63-3 # - theory = dft # - pspw4 = False # - paw = False # - xc = pbe0 # - basis = unknown # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = pbe0 # - basis_property = unknown # - basisHZ_property = default # - type = cb # - solvation_type = COSMO # - charge = 0 # - mult = 1 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - = # - emailresults = # # - twirl webpage = TwirlMol Link # - image webpage = GIF Image Link # - nmrdb webpage = 1H NMR prediction # - nmrdb webpage = 13C NMR prediction # - nmrdb webpage = COSY prediction # - nmrdb webpage = HSQC/HMBC prediction # # # # # # # # # # # # # # # # # # # # # # # # # # # # # Xe # # # # # title "swnc: cb theory=dft xc=pbe0 formula=Xe1 charge=0 mult=1" # #vtag= homolumoresubmitjob:72341:homolumoresubmitjob osmiles:[Xe]:osmiles echo start dft-pbe0-164822 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz Xe 0.000000 -0.000000 0.000000 end basis "ao basis" cartesian print Xe library Def2-TZVP end ecp Xe library Def2-TZVP end dft print "final vectors" direct noio grid nodisk mult 1 xc pbe0 iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.223000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-pbe0-164822.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 27 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-pbe0-164822.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 28 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 164822 ######################## # queue_name: nwchem :queue_name # label:tifany-164822.nw curdir=raspberry:/Projects/ForTifany/tifany-164822 :label # ARROWS_PASSWORD:05291999:ARROWS_PASSWORD #submit_machine:raspberry:submit_machine submit_dir:/media/Arrows/ForTifany/tifany-164822:submit_dir ######################### END NWCHEM INPUT DECK - NWJOB 800246 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.0.1 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2020 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 = node218.local program = /scratch/nwchem date = Wed Aug 3 08:07:48 2022 compiled = Thu_Jul_14_23:58:04_2022 source = /people/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-4026-g569e87ce0e ga revision = 5.8.1 use scalapack = F input = /people/bylaska/Work/SNWC/tifany-164822-perm/tifany-164822.nw prefix = dft-pbe0-164822. data base = /people/bylaska/Work/SNWC/tifany-164822-perm/dft-pbe0-164822.db status = startup nproc = 48 time left = -1s Memory information ------------------ heap = 62259196 doubles = 475.0 Mbytes stack = 62259201 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036797 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /people/bylaska/Work/SNWC/tifany-164822-perm 0 scratch = /people/bylaska/Work/SNWC/tifany-164822-perm NWChem Input Module ------------------- swnc: cb theory=dft xc=pbe0 formula=Xe1 charge=0 mult=1 ------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Xe 54.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- Xe 131.904200 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 1 geometry Xe 0.00000000 0.00000000 0.00000000 library name resolved from: .nwchemrc library file name is: < /people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/> Basis "ao basis" -> "" (spherical) ----- Xe (Xenon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 6.42024817E+03 0.000251 1 S 9.83545307E+02 0.001625 1 S 2.19438814E+02 0.004604 1 S 2.30125878E+01 -0.146987 1 S 1.80483245E+01 0.575249 2 S 1.17525502E+01 0.660384 2 S 6.23909172E+00 0.384705 3 S 2.62572113E+00 1.000000 4 S 1.29050429E+00 1.000000 5 S 3.62041851E-01 1.000000 6 S 1.40698881E-01 1.000000 7 P 1.93814325E+02 0.000954 7 P 2.17252281E+01 0.057393 7 P 9.88916056E+00 -0.279743 8 P 1.39606838E+01 -0.050950 8 P 4.09289471E+00 0.366692 8 P 2.25468155E+00 0.726195 8 P 1.15465962E+00 0.355559 9 P 5.23219231E-01 1.000000 10 P 2.19455698E-01 1.000000 11 P 8.61589968E-02 1.000000 12 D 1.35603000E+02 0.000819 12 D 3.87270627E+01 0.006090 12 D 1.53773281E+01 -0.009278 12 D 5.26025377E+00 0.228908 12 D 2.65906274E+00 0.444344 12 D 1.29382051E+00 0.360295 13 D 5.80508301E-01 1.000000 14 D 1.80000000E-01 1.000000 15 F 2.50000000E+00 1.000000 16 F 4.96527930E-01 1.000000 Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Xe Def2-TZVP 16 50 6s5p3d2f library name resolved from: .nwchemrc library file name is: < /people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/> ECP "ecp basis" -> "" (cartesian) ----- Xe (Xenon) Replaces 28 electrons ----------------------------------- Channel R-exponent Exponent Coefficients ------------ --------------------------------------------------------- 1 U L Both 2.00 20.881557 -23.089295 1 U L Both 2.00 20.783443 -30.074475 1 U L Both 2.00 5.253389 -0.288227 1 U L Both 2.00 5.361188 -0.386924 2 U-s Both 2.00 40.005184 49.997962 2 U-s Both 2.00 17.812214 281.013303 2 U-s Both 2.00 9.304150 61.538255 2 U-s Both 2.00 20.881557 23.089295 2 U-s Both 2.00 20.783443 30.074475 2 U-s Both 2.00 5.253389 0.288227 2 U-s Both 2.00 5.361188 0.386924 3 U-p Both 2.00 15.701772 67.439142 3 U-p Both 2.00 15.258608 134.874711 3 U-p Both 2.00 9.292184 14.663300 3 U-p Both 2.00 8.559003 29.354730 3 U-p Both 2.00 20.881557 23.089295 3 U-p Both 2.00 20.783443 30.074475 3 U-p Both 2.00 5.253389 0.288227 3 U-p Both 2.00 5.361188 0.386924 4 U-d Both 2.00 15.185600 35.436908 4 U-d Both 2.00 14.284500 53.195772 4 U-d Both 2.00 7.121889 9.046232 4 U-d Both 2.00 6.991963 13.223681 4 U-d Both 2.00 0.623946 0.084853 4 U-d Both 2.00 0.647284 0.044155 4 U-d Both 2.00 20.881557 23.089295 4 U-d Both 2.00 20.783443 30.074475 4 U-d Both 2.00 5.253389 0.288227 4 U-d Both 2.00 5.361188 0.386924 unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=pbe0 formula=Xe1 charge=0 mult=1 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Xe Def2-TZVP 16 50 6s5p3d2f solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 0.00000000 0.00000000 0.00000000 2.223 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 128, 0 ) 0 number of -cosmo- surface points = 128 molecular surface = 62.100 angstrom**2 molecular volume = 46.016 angstrom**3 G(cav/disp) = 1.170 kcal/mol -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 4.50000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 26.000 2.223 ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 1 No. of electrons : 26 Alpha electrons : 13 Beta electrons : 13 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 50 number of shells: 16 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. --- ---------- --------- --------- --------- Xe 1.40 123 6.0 590 Grid pruning is: on Number of quadrature shells: 123 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 *** iters *** 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: -385.65424939 Non-variational initial energy ------------------------------ Total energy = -328.298394 1-e energy = -571.602993 2-e energy = 243.304599 HOMO = -0.456061 LUMO = 0.298586 Time after variat. SCF: 2.7 Time prior to 1st pass: 2.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242684 Stack Space remaining (MW): 62.26 62258828 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -329.3743163904 -3.29D+02 7.85D-03 6.35D-02 3.2 d= 0,ls=0.0,diis 2 -329.3775710789 -3.25D-03 1.08D-03 7.17D-04 3.6 d= 0,ls=0.0,diis 3 -329.3776602533 -8.92D-05 3.93D-04 2.16D-04 4.1 d= 0,ls=0.0,diis 4 -329.3776800837 -1.98D-05 3.42D-05 1.08D-05 4.5 d= 0,ls=0.0,diis 5 -329.3776805581 -4.74D-07 2.22D-06 2.70D-09 5.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242140 Stack Space remaining (MW): 62.26 62258828 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -329.3776805585 -4.78D-10 9.11D-08 2.00D-12 5.8 Total DFT energy = -329.377680558535 One electron energy = -571.880832327309 Coulomb energy = 266.230146358253 Exchange-Corr. energy = -23.726994589480 Nuclear repulsion energy = 0.000000000000 COSMO energy = -0.000000000000 Numeric. integr. density = 26.000000005385 Total iterative time = 3.1s COSMO solvation results ----------------------- gas phase energy = -329.377680558057 sol phase energy = -329.377680558535 (electrostatic) solvation energy = 0.000000000478 ( 0.00 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-7.525376D+00 MO Center= -1.1D-16, 1.0D-16, -2.6D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.065772 1 Xe s 3 -0.852820 1 Xe s 4 -0.578887 1 Xe s 1 -0.440616 1 Xe s 5 -0.028385 1 Xe s Vector 2 Occ=2.000000D+00 E=-5.423040D+00 MO Center= 3.8D-16, -1.8D-16, -2.2D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.991810 1 Xe px 12 -0.403448 1 Xe pz 7 0.175696 1 Xe px 11 -0.124355 1 Xe py 9 -0.071469 1 Xe pz 13 0.031736 1 Xe px Vector 3 Occ=2.000000D+00 E=-5.423040D+00 MO Center= -1.2D-16, -8.9D-17, -2.8D-17, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.070358 1 Xe py 8 0.189610 1 Xe py 10 0.104485 1 Xe px 12 -0.073057 1 Xe pz 14 0.034249 1 Xe py Vector 4 Occ=2.000000D+00 E=-5.423040D+00 MO Center= 2.2D-16, -1.1D-16, -1.4D-16, r^2= 1.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.996902 1 Xe pz 10 0.409044 1 Xe px 9 0.176598 1 Xe pz 7 0.072461 1 Xe px 15 0.031899 1 Xe pz 11 0.028114 1 Xe py Vector 5 Occ=2.000000D+00 E=-2.298779D+00 MO Center= -2.4D-16, 2.4D-16, -5.1D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.862138 1 Xe d 0 22 0.339657 1 Xe d -2 29 0.111416 1 Xe d 0 23 0.081087 1 Xe d -1 27 0.043895 1 Xe d -2 26 0.031345 1 Xe d 2 Vector 6 Occ=2.000000D+00 E=-2.298779D+00 MO Center= 2.4D-16, -7.6D-20, -1.4D-16, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.822358 1 Xe d -2 24 -0.317492 1 Xe d 0 26 0.250612 1 Xe d 2 23 -0.162796 1 Xe d -1 27 0.106275 1 Xe d -2 29 -0.041030 1 Xe d 0 31 0.032387 1 Xe d 2 Vector 7 Occ=2.000000D+00 E=-2.298779D+00 MO Center= -1.2D-16, -7.0D-18, 2.3D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.883261 1 Xe d 2 22 -0.245590 1 Xe d -2 25 -0.147978 1 Xe d 1 31 0.114146 1 Xe d 2 24 0.062882 1 Xe d 0 27 -0.031738 1 Xe d -2 Vector 8 Occ=2.000000D+00 E=-2.298779D+00 MO Center= -1.6D-16, -9.4D-17, 9.7D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.918106 1 Xe d 1 26 0.136998 1 Xe d 2 30 0.118649 1 Xe d 1 22 -0.048793 1 Xe d -2 24 0.037422 1 Xe d 0 23 -0.033056 1 Xe d -1 Vector 9 Occ=2.000000D+00 E=-2.298779D+00 MO Center= -5.2D-17, 3.7D-17, 3.2D-17, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.912220 1 Xe d -1 24 -0.130858 1 Xe d 0 28 0.117889 1 Xe d -1 22 0.110577 1 Xe d -2 26 0.062088 1 Xe d 2 25 0.034790 1 Xe d 1 Vector 10 Occ=2.000000D+00 E=-8.078707D-01 MO Center= -1.8D-16, 1.1D-16, 8.8D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.857276 1 Xe s 3 -0.615456 1 Xe s 2 0.538116 1 Xe s 4 -0.468580 1 Xe s 6 0.463628 1 Xe s 1 -0.211534 1 Xe s Vector 11 Occ=2.000000D+00 E=-3.492836D-01 MO Center= 1.6D-16, 7.7D-16, -3.8D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.548263 1 Xe py 11 -0.476886 1 Xe py 14 0.363624 1 Xe py 20 0.239165 1 Xe py 18 0.172466 1 Xe pz 12 -0.150013 1 Xe pz 15 0.114384 1 Xe pz 21 0.075234 1 Xe pz 8 -0.064324 1 Xe py 16 -0.037929 1 Xe px Vector 12 Occ=2.000000D+00 E=-3.492836D-01 MO Center= 3.8D-16, 2.5D-16, -3.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.489792 1 Xe pz 12 -0.426027 1 Xe pz 15 0.324844 1 Xe pz 16 -0.250023 1 Xe px 10 0.217473 1 Xe px 21 0.213659 1 Xe pz 17 -0.171369 1 Xe py 13 -0.165822 1 Xe px 11 0.149059 1 Xe py 14 -0.113657 1 Xe py Vector 13 Occ=2.000000D+00 E=-3.492836D-01 MO Center= 1.2D-15, 6.0D-17, 8.6D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.517518 1 Xe px 10 -0.450144 1 Xe px 13 0.343233 1 Xe px 18 0.249268 1 Xe pz 19 0.225754 1 Xe px 12 -0.216816 1 Xe pz 15 0.165322 1 Xe pz 21 0.108737 1 Xe pz 7 -0.060716 1 Xe px 17 -0.042610 1 Xe py Vector 14 Occ=0.000000D+00 E= 2.003855D-01 MO Center= -5.2D-15, 2.2D-14, 3.2D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.546986 1 Xe pz 18 -1.277593 1 Xe pz 12 0.272921 1 Xe pz 20 0.196742 1 Xe py 19 0.169074 1 Xe px 17 -0.162481 1 Xe py 16 -0.139631 1 Xe px 15 -0.050029 1 Xe pz 9 0.035831 1 Xe pz 11 0.034710 1 Xe py Vector 15 Occ=0.000000D+00 E= 2.003855D-01 MO Center= 1.1D-13, 9.9D-15, 1.4D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.185911 1 Xe py 19 0.993373 1 Xe px 17 -0.979396 1 Xe py 16 -0.820387 1 Xe px 21 -0.259390 1 Xe pz 18 0.214219 1 Xe pz 11 0.209220 1 Xe py 10 0.175252 1 Xe px 12 -0.045762 1 Xe pz 14 -0.038352 1 Xe py Vector 16 Occ=0.000000D+00 E= 2.003855D-01 MO Center= 1.1D-14, -2.6D-14, 4.8D-14, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.202115 1 Xe px 20 -1.007654 1 Xe py 16 -0.992779 1 Xe px 17 0.832181 1 Xe py 10 0.212079 1 Xe px 11 -0.177772 1 Xe py 13 -0.038876 1 Xe px 14 0.032587 1 Xe py 7 0.027843 1 Xe px Vector 17 Occ=0.000000D+00 E= 2.148498D-01 MO Center= -2.1D-14, -1.3D-14, 1.4D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.653365 1 Xe d 0 32 -0.549161 1 Xe d -2 33 0.348021 1 Xe d -1 35 0.280054 1 Xe d 1 24 -0.163542 1 Xe d 0 22 0.137459 1 Xe d -2 23 -0.087112 1 Xe d -1 25 -0.070099 1 Xe d 1 29 0.055487 1 Xe d 0 27 -0.046637 1 Xe d -2 Vector 18 Occ=0.000000D+00 E= 2.148498D-01 MO Center= -2.2D-14, -4.6D-15, 3.5D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.861229 1 Xe d 1 32 0.340277 1 Xe d -2 33 -0.259154 1 Xe d -1 25 -0.215572 1 Xe d 1 22 -0.085174 1 Xe d -2 30 0.073139 1 Xe d 1 23 0.064868 1 Xe d -1 34 0.054482 1 Xe d 0 27 0.028898 1 Xe d -2 Vector 19 Occ=0.000000D+00 E= 2.148498D-01 MO Center= -4.6D-14, -8.2D-15, -4.6D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.688538 1 Xe d -2 33 0.575665 1 Xe d -1 34 0.322778 1 Xe d 0 22 -0.172346 1 Xe d -2 23 -0.144093 1 Xe d -1 35 -0.120892 1 Xe d 1 24 -0.080794 1 Xe d 0 36 -0.062286 1 Xe d 2 27 0.058474 1 Xe d -2 28 0.048888 1 Xe d -1 Vector 20 Occ=0.000000D+00 E= 2.148498D-01 MO Center= -2.5D-14, 4.1D-14, -5.5D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.558034 1 Xe d 2 33 0.540128 1 Xe d -1 34 -0.492936 1 Xe d 0 35 0.257806 1 Xe d 1 26 -0.139680 1 Xe d 2 23 -0.135198 1 Xe d -1 32 -0.124757 1 Xe d -2 24 0.123385 1 Xe d 0 25 -0.064531 1 Xe d 1 31 0.047391 1 Xe d 2 Vector 21 Occ=0.000000D+00 E= 2.148498D-01 MO Center= -2.0D-16, -2.4D-14, -8.7D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.782439 1 Xe d 2 34 0.388752 1 Xe d 0 33 -0.341681 1 Xe d -1 26 -0.195850 1 Xe d 2 35 -0.164105 1 Xe d 1 32 0.145393 1 Xe d -2 24 -0.097307 1 Xe d 0 23 0.085525 1 Xe d -1 31 0.066448 1 Xe d 2 25 0.041077 1 Xe d 1 Vector 22 Occ=0.000000D+00 E= 3.419431D-01 MO Center= 7.8D-16, -9.6D-16, -3.2D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.815235 1 Xe s 6 -2.192687 1 Xe s 4 -0.982317 1 Xe s 2 0.366913 1 Xe s 3 -0.269057 1 Xe s 1 -0.139718 1 Xe s Vector 23 Occ=0.000000D+00 E= 8.802855D-01 MO Center= -1.3D-16, 3.4D-16, -5.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.837526 1 Xe f -1 48 0.278304 1 Xe f 1 39 0.251706 1 Xe f -1 44 0.117232 1 Xe f -3 41 0.083640 1 Xe f 1 49 0.051754 1 Xe f 2 50 0.047837 1 Xe f 3 47 -0.045018 1 Xe f 0 37 0.035232 1 Xe f -3 45 0.033446 1 Xe f -2 Vector 24 Occ=0.000000D+00 E= 8.802855D-01 MO Center= -2.9D-16, 1.6D-16, -2.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.757085 1 Xe f 1 50 -0.330164 1 Xe f 3 46 -0.250677 1 Xe f -1 41 0.227530 1 Xe f 1 45 0.198272 1 Xe f -2 49 0.127100 1 Xe f 2 43 -0.099226 1 Xe f 3 39 -0.075337 1 Xe f -1 38 0.059588 1 Xe f -2 42 0.038198 1 Xe f 2 Vector 25 Occ=0.000000D+00 E= 8.802855D-01 MO Center= -3.0D-16, 7.0D-17, -1.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.525483 1 Xe f -2 49 0.502651 1 Xe f 2 50 -0.345634 1 Xe f 3 48 -0.339664 1 Xe f 1 38 0.157926 1 Xe f -2 47 0.155876 1 Xe f 0 42 0.151064 1 Xe f 2 43 -0.103875 1 Xe f 3 41 -0.102081 1 Xe f 1 46 0.097113 1 Xe f -1 Vector 26 Occ=0.000000D+00 E= 8.802855D-01 MO Center= -1.3D-16, 2.5D-16, 5.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 -0.601880 1 Xe f 2 47 0.565622 1 Xe f 0 50 -0.225310 1 Xe f 3 45 0.216386 1 Xe f -2 42 -0.180886 1 Xe f 2 40 0.169989 1 Xe f 0 44 -0.107963 1 Xe f -3 46 0.094122 1 Xe f -1 43 -0.067714 1 Xe f 3 38 0.065031 1 Xe f -2 Vector 27 Occ=0.000000D+00 E= 8.802855D-01 MO Center= 1.7D-16, -8.2D-17, 2.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.535700 1 Xe f -3 50 0.538192 1 Xe f 3 45 0.344203 1 Xe f -2 47 0.278526 1 Xe f 0 37 0.160997 1 Xe f -3 43 0.161745 1 Xe f 3 46 -0.134136 1 Xe f -1 38 0.103445 1 Xe f -2 40 0.083707 1 Xe f 0 48 0.077255 1 Xe f 1 Vector 28 Occ=0.000000D+00 E= 8.802855D-01 MO Center= 4.2D-16, 2.9D-16, 1.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 0.655206 1 Xe f -3 50 -0.459463 1 Xe f 3 45 -0.364760 1 Xe f -2 37 0.196912 1 Xe f -3 43 -0.138085 1 Xe f 3 48 -0.125162 1 Xe f 1 38 -0.109623 1 Xe f -2 47 0.104729 1 Xe f 0 41 -0.037616 1 Xe f 1 40 0.031475 1 Xe f 0 Vector 29 Occ=0.000000D+00 E= 8.802855D-01 MO Center= 1.5D-16, 2.8D-16, 1.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.604945 1 Xe f 0 45 -0.431100 1 Xe f -2 49 0.402793 1 Xe f 2 44 -0.235412 1 Xe f -3 40 0.181807 1 Xe f 0 50 0.135932 1 Xe f 3 38 -0.129561 1 Xe f -2 42 0.121053 1 Xe f 2 48 0.112492 1 Xe f 1 37 -0.070749 1 Xe f -3 Vector 30 Occ=0.000000D+00 E= 1.301133D+00 MO Center= 1.0D-15, 1.6D-15, 5.9D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -2.709356 1 Xe px 13 2.564449 1 Xe px 19 1.034273 1 Xe px 10 -0.971114 1 Xe px 18 -0.130268 1 Xe pz 15 0.123301 1 Xe pz 17 0.121444 1 Xe py 7 -0.118661 1 Xe px 14 -0.114948 1 Xe py 21 0.049729 1 Xe pz Vector 31 Occ=0.000000D+00 E= 1.301133D+00 MO Center= -2.3D-15, 2.2D-15, 3.7D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -2.650130 1 Xe pz 15 2.508391 1 Xe pz 21 1.011664 1 Xe pz 12 -0.949886 1 Xe pz 17 0.570726 1 Xe py 14 -0.540201 1 Xe py 20 -0.217870 1 Xe py 11 0.204565 1 Xe py 16 0.153003 1 Xe px 13 -0.144820 1 Xe px Vector 32 Occ=0.000000D+00 E= 1.301133D+00 MO Center= 6.3D-15, -1.9D-15, 2.0D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -2.651764 1 Xe py 14 2.509938 1 Xe py 20 1.012288 1 Xe py 11 -0.950471 1 Xe py 18 -0.576340 1 Xe pz 15 0.545515 1 Xe pz 21 0.220013 1 Xe pz 12 -0.206578 1 Xe pz 8 -0.116139 1 Xe py 16 -0.091151 1 Xe px Vector 33 Occ=0.000000D+00 E= 1.404627D+00 MO Center= 6.6D-16, 1.4D-15, -3.1D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.421129 1 Xe d 2 36 -0.780814 1 Xe d 2 26 -0.715625 1 Xe d 2 29 0.215184 1 Xe d 0 34 -0.118229 1 Xe d 0 24 -0.108358 1 Xe d 0 30 0.082202 1 Xe d 1 27 -0.075215 1 Xe d -2 35 -0.045164 1 Xe d 1 25 -0.041394 1 Xe d 1 Vector 34 Occ=0.000000D+00 E= 1.404627D+00 MO Center= -5.7D-16, 1.9D-16, -3.1D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.420877 1 Xe d 0 34 -0.780676 1 Xe d 0 24 -0.715498 1 Xe d 0 31 -0.211009 1 Xe d 2 36 0.115935 1 Xe d 2 26 0.106256 1 Xe d 2 30 -0.091108 1 Xe d 1 28 -0.072804 1 Xe d -1 35 0.050058 1 Xe d 1 25 0.045878 1 Xe d 1 Vector 35 Occ=0.000000D+00 E= 1.404627D+00 MO Center= 2.3D-15, -6.8D-16, -2.4D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.192377 1 Xe d 1 35 -0.655131 1 Xe d 1 25 -0.600435 1 Xe d 1 27 0.578720 1 Xe d -2 28 0.552643 1 Xe d -1 32 -0.317968 1 Xe d -2 33 -0.303640 1 Xe d -1 22 -0.291421 1 Xe d -2 23 -0.278289 1 Xe d -1 29 0.112406 1 Xe d 0 Vector 36 Occ=0.000000D+00 E= 1.404627D+00 MO Center= -2.2D-16, -1.5D-15, 4.0D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.329482 1 Xe d -1 33 -0.730461 1 Xe d -1 23 -0.669475 1 Xe d -1 30 -0.506332 1 Xe d 1 35 0.278195 1 Xe d 1 25 0.254969 1 Xe d 1 27 -0.232509 1 Xe d -2 32 0.127748 1 Xe d -2 22 0.117082 1 Xe d -2 29 0.027747 1 Xe d 0 Vector 37 Occ=0.000000D+00 E= 1.404627D+00 MO Center= -7.0D-15, -1.5D-15, -8.0D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.297067 1 Xe d -2 32 -0.712651 1 Xe d -2 22 -0.653152 1 Xe d -2 30 -0.620952 1 Xe d 1 35 0.341171 1 Xe d 1 25 0.312687 1 Xe d 1 31 0.102702 1 Xe d 2 36 -0.056428 1 Xe d 2 26 -0.051717 1 Xe d 2 Vector 38 Occ=0.000000D+00 E= 3.192916D+00 MO Center= -3.4D-16, 4.9D-16, -1.5D-16, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.946407 1 Xe f 3 50 -0.494775 1 Xe f 3 41 -0.276824 1 Xe f 1 48 0.144722 1 Xe f 1 39 0.128639 1 Xe f -1 40 0.103539 1 Xe f 0 46 -0.067252 1 Xe f -1 47 -0.054130 1 Xe f 0 38 0.039353 1 Xe f -2 42 -0.033603 1 Xe f 2 Vector 39 Occ=0.000000D+00 E= 3.192916D+00 MO Center= 3.0D-16, 3.2D-16, -3.6D-17, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.822341 1 Xe f 1 39 -0.437230 1 Xe f -1 48 -0.429914 1 Xe f 1 43 0.307521 1 Xe f 3 46 0.228581 1 Xe f -1 50 -0.160770 1 Xe f 3 38 0.128674 1 Xe f -2 37 0.116016 1 Xe f -3 40 -0.101447 1 Xe f 0 45 -0.067270 1 Xe f -2 Vector 40 Occ=0.000000D+00 E= 3.192916D+00 MO Center= 1.8D-16, 1.4D-16, 1.9D-16, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.751136 1 Xe f -1 42 -0.466549 1 Xe f 2 41 0.412264 1 Xe f 1 46 -0.392689 1 Xe f -1 49 0.243908 1 Xe f 2 48 -0.215529 1 Xe f 1 37 -0.194402 1 Xe f -3 40 -0.111196 1 Xe f 0 44 0.101632 1 Xe f -3 47 0.058132 1 Xe f 0 Vector 41 Occ=0.000000D+00 E= 3.192916D+00 MO Center= -2.9D-17, 3.2D-17, 5.3D-16, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.923174 1 Xe f 0 47 -0.482629 1 Xe f 0 42 0.241159 1 Xe f 2 41 0.203874 1 Xe f 1 39 0.160586 1 Xe f -1 38 0.137374 1 Xe f -2 49 -0.126076 1 Xe f 2 48 -0.106584 1 Xe f 1 46 -0.083953 1 Xe f -1 45 -0.071818 1 Xe f -2 Vector 42 Occ=0.000000D+00 E= 3.192916D+00 MO Center= -1.9D-16, 1.4D-16, 2.1D-16, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.826980 1 Xe f 2 49 -0.432340 1 Xe f 2 39 0.423487 1 Xe f -1 40 -0.302756 1 Xe f 0 46 -0.221396 1 Xe f -1 47 0.158279 1 Xe f 0 41 0.148290 1 Xe f 1 37 0.136626 1 Xe f -3 48 -0.077525 1 Xe f 1 44 -0.071427 1 Xe f -3 Vector 43 Occ=0.000000D+00 E= 3.192916D+00 MO Center= 6.5D-17, -5.0D-17, 1.1D-17, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.962107 1 Xe f -3 44 -0.502983 1 Xe f -3 42 -0.198957 1 Xe f 2 39 0.155816 1 Xe f -1 49 0.104013 1 Xe f 2 46 -0.081459 1 Xe f -1 38 0.073137 1 Xe f -2 40 0.067415 1 Xe f 0 41 -0.039188 1 Xe f 1 43 -0.038210 1 Xe f 3 Vector 44 Occ=0.000000D+00 E= 3.192916D+00 MO Center= -1.9D-17, 1.7D-17, -2.6D-17, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.977605 1 Xe f -2 45 -0.511085 1 Xe f -2 40 -0.143417 1 Xe f 0 41 -0.120310 1 Xe f 1 47 0.074977 1 Xe f 0 37 -0.068090 1 Xe f -3 43 -0.063910 1 Xe f 3 48 0.062897 1 Xe f 1 42 0.043096 1 Xe f 2 44 0.035597 1 Xe f -3 Vector 45 Occ=0.000000D+00 E= 4.390829D+00 MO Center= 1.5D-16, 3.4D-17, -1.4D-16, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -5.914341 1 Xe s 3 5.741342 1 Xe s 5 2.770458 1 Xe s 2 -2.303489 1 Xe s 6 -1.053096 1 Xe s 1 0.910278 1 Xe s Vector 46 Occ=0.000000D+00 E= 3.393227D+01 MO Center= 5.9D-17, -8.4D-17, -8.4D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.112319 1 Xe pz 12 0.769407 1 Xe pz 15 -0.585786 1 Xe pz 7 0.551101 1 Xe px 8 -0.420318 1 Xe py 18 0.394218 1 Xe pz 10 0.381204 1 Xe px 11 -0.290740 1 Xe py 13 -0.290229 1 Xe px 14 0.221354 1 Xe py Vector 47 Occ=0.000000D+00 E= 3.393227D+01 MO Center= -1.3D-16, 6.1D-17, 4.4D-17, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.075971 1 Xe px 10 0.744265 1 Xe px 9 -0.663687 1 Xe pz 13 -0.566644 1 Xe px 12 -0.459082 1 Xe pz 16 0.381336 1 Xe px 15 0.349521 1 Xe pz 8 -0.345601 1 Xe py 11 -0.239058 1 Xe py 18 -0.235218 1 Xe pz Vector 48 Occ=0.000000D+00 E= 3.393227D+01 MO Center= -5.6D-17, -4.5D-17, -1.9D-18, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.192277 1 Xe py 11 0.824715 1 Xe py 14 -0.627895 1 Xe py 7 0.506170 1 Xe px 17 0.422557 1 Xe py 10 0.350125 1 Xe px 13 -0.266567 1 Xe px 9 0.199750 1 Xe pz 16 0.179392 1 Xe px 20 -0.141628 1 Xe py Vector 49 Occ=0.000000D+00 E= 4.430901D+01 MO Center= 9.2D-18, 1.6D-17, 4.3D-17, r^2= 1.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.405513 1 Xe s 3 -4.518779 1 Xe s 1 -3.927115 1 Xe s 4 2.841808 1 Xe s 5 -0.878976 1 Xe s 6 0.311476 1 Xe s Vector 50 Occ=0.000000D+00 E= 1.087465D+02 MO Center= -8.7D-19, 1.3D-18, -2.4D-18, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 3.180847 1 Xe s 2 -3.044085 1 Xe s 3 1.393809 1 Xe s 4 -0.770240 1 Xe s 5 0.220881 1 Xe s 6 -0.077340 1 Xe s Task times cpu: 4.1s wall: 4.9s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe0-164822.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 27 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345898 28.345898 28.345898 max element 0.331891181552330 Task times cpu: 0.5s wall: 0.8s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-pbe0-164822.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 28 is plotted Grid minima (bohr) -28.345897-28.345897-28.345897 Grid maxima (bohr) 28.345898 28.345898 28.345898 max element 0.326005762784471 Task times cpu: 0.5s wall: 0.7s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays 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 42 54 current total bytes 0 0 maximum total bytes 301192 29288744 maximum total K-bytes 302 29289 maximum total M-bytes 1 30 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, 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, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, 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. J. 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, 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: 5.0s wall: 9.2s # MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME