nwout file for Id=54262 bylaska@archive.emsl.pnl.gov:chemdb2/56/5/tifany-105149.out00-966134-2020-6-24-19:47:50 argument 1 = /people/bylaska/Work/SNWC/tifany-105149-perm/tifany-105149.nw ============================== echo of input deck ============================== permanent_dir /people/bylaska/Work/SNWC/tifany-105149-perm scratch_dir /people/bylaska/Work/SNWC/tifany-105149-perm ######################### START NWCHEM INPUT DECK - NWJOB 294517 ######################## # # queue_nwchem_JobId: 5ef3a90149db982858acfb58 # queue_nwchem_restart_count: 0 # #nwchem_input tifany-105149.nw #nwchem_output tifany-105149.out00 #nwchem_done tifany-105149.done # #mformula_off # #transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube # #permdir tifany-105149-perm #deletescratch yes #queuesave no # #machine econstance #cputime 23:00:00 #ncpus 48 #queue regular #account mq_bylaska # ######################### START NWCHEM INPUT DECK - NWJOB 105149 ######################## # # NWChemJobId: 5eeec4d149db98fa4ea718e3 # # NWChem Input Generation (tnt_submit5) - The current time is Sat Jun 20 19:24:11 2020 # - adding tag osmiles:[Ag+][O]:osmiles to input deck. # # - pubchem_synonyms = ['Silver(1+), hydroxy-', 'CTK1I9789'] # # - queue_number = 105149 # - mformula = Ag1O1 # - name = [Ag+][O] # - smiles = [Ag+][O] # - csmiles = [O][Ag+] # - InChI = InChI=1S/Ag.O/q+1; # - InChIKey = SBGJVZHTWCTWBJ-UHFFFAOYSA-N # - pubchem_cid = 71374039 # - pubchem_smiles = O.[Ag+] # - pubchem_iupac = silver;hydrate # - pubchem_synonym0 = Silver(1+), hydroxy- # - theory = dft # - pspw4 = False # - paw = False # - xc = pbe0 # - basis = default # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = pbe0 # - basis_property = default # - basisHZ_property = default # - type = ovcb # - solvation_type = COSMO # - charge = 1 # - 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 # # # # # # # # O. ________________________ Ag # # # # # title "swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1" # #vtag= osmiles:[Ag+][O]:osmiles echo start dft-pbe0-105149 memory 1900 mb charge 1 geometry units angstroms print xyz noautosym Ag 1.13615 0.02163 0.06197 O 3.12474 0.02163 0.06197 end basis "ao basis" cartesian print Ag library Def2-TZVP O library "6-311++G(2d,2p)" end ecp Ag library Def2-TZVP end dft direct noio grid nodisk mult 1 xc pbe0 iterations 5001 end driver; default; maxiter 50; clear; end task dft optimize ignore task dft freq numerical unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.223000 1.576000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-pbe0-105149.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-pbe0-105149.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 105149 ######################## # queue_name: nwchem :queue_name # label:tifany-105149.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-105149 :label # ARROWS_PASSWORD:05291999:ARROWS_PASSWORD #submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-105149:submit_dir ######################### END NWCHEM INPUT DECK - NWJOB 294517 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 7.0.0 -------------------------------------------------------- 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 = node366.local program = /scratch/nwchem date = Wed Jun 24 16:01:53 2020 compiled = Mon_Jun_22_12:12:06_2020 source = /people/bylaska/nwchem-releases/nwchem nwchem branch = 7.0.0 nwchem revision = nwchem_on_git-1792-gb3f97f67f ga revision = 5.7.1 use scalapack = F input = /people/bylaska/Work/SNWC/tifany-105149-perm/tifany-105149.nw prefix = dft-pbe0-105149. data base = /people/bylaska/Work/SNWC/tifany-105149-perm/dft-pbe0-105149.db status = startup nproc = 48 time left = -1s Memory information ------------------ heap = 62259198 doubles = 475.0 Mbytes stack = 62259195 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /people/bylaska/Work/SNWC/tifany-105149-perm 0 scratch = /people/bylaska/Work/SNWC/tifany-105149-perm NWChem Input Module ------------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 ----------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ------ auto-z ------ no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Ag 47.0000 -0.28924945 0.00000000 -0.00000000 2 O 8.0000 1.69934055 0.00000000 -0.00000000 Atomic Mass ----------- Ag 106.905090 O 15.994910 Effective nuclear repulsion energy (a.u.) 100.0561431084 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.0000000000 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.98859 XYZ format geometry ------------------- 2 geometry Ag -0.28924945 0.00000000 -0.00000000 O 1.69934055 0.00000000 -0.00000000 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 Ag | 3.75789 | 1.98859 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== Basis "ao basis" -> "" (cartesian) ----- Ag (Silver) ----------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.90000000E+01 -0.166001 1 S 1.54281999E+01 0.356651 2 S 6.05535073E+00 1.000000 3 S 1.41623689E+00 1.000000 4 S 6.17586359E-01 1.000000 5 S 1.04741974E-01 1.000000 6 S 3.76851063E-02 1.000000 7 P 1.31881802E+01 0.066929 7 P 7.79527891E+00 -0.247352 7 P 2.03515719E+00 0.491543 7 P 9.80939148E-01 0.497416 8 P 4.44511800E-01 1.000000 9 P 1.30000000E-01 1.000000 10 P 4.12000000E-02 1.000000 11 D 2.57843974E+01 0.003565 11 D 1.13966368E+01 -0.012984 11 D 2.73455814E+00 0.241088 11 D 1.18735836E+00 0.424123 12 D 4.73169106E-01 1.000000 13 D 1.67460180E-01 1.000000 14 F 1.39711000E+00 1.000000 O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.58850000E+03 0.001895 1 S 1.29723000E+03 0.014386 1 S 2.99296000E+02 0.070732 1 S 8.73771000E+01 0.240001 1 S 2.56789000E+01 0.594797 1 S 3.74004000E+00 0.280802 2 S 4.21175000E+01 0.113889 2 S 9.62837000E+00 0.920811 2 S 2.85332000E+00 -0.003274 3 P 4.21175000E+01 0.036511 3 P 9.62837000E+00 0.237153 3 P 2.85332000E+00 0.819702 4 S 9.05661000E-01 1.000000 5 P 9.05661000E-01 1.000000 6 S 2.55611000E-01 1.000000 7 P 2.55611000E-01 1.000000 8 S 8.45000000E-02 1.000000 9 P 8.45000000E-02 1.000000 10 D 2.58400000E+00 1.000000 11 D 6.46000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Ag Def2-TZVP 14 46 6s4p3d1f O 6-311++G(2d,2p) 11 29 5s4p2d ECP "ecp basis" -> "" (cartesian) ----- Ag (Silver) Replaces 28 electrons ------------------------------------ Channel R-exponent Exponent Coefficients ------------ --------------------------------------------------------- 1 U L Both 2.00 14.220000 -33.689920 1 U L Both 2.00 7.110000 -5.531120 2 U-s Both 2.00 13.130000 255.139365 2 U-s Both 2.00 6.510000 36.866122 2 U-s Both 2.00 14.220000 33.689920 2 U-s Both 2.00 7.110000 5.531120 3 U-p Both 2.00 11.740000 182.181869 3 U-p Both 2.00 6.200000 30.357751 3 U-p Both 2.00 14.220000 33.689920 3 U-p Both 2.00 7.110000 5.531120 4 U-d Both 2.00 10.210000 73.719261 4 U-d Both 2.00 4.380000 12.502117 4 U-d Both 2.00 14.220000 33.689920 4 U-d Both 2.00 7.110000 5.531120 Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 50 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 Variables with the same non-blank name are constrained to be equal Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Ag 47.0000 -0.28924945 0.00000000 -0.00000000 2 O 8.0000 1.69934055 0.00000000 -0.00000000 Atomic Mass ----------- Ag 106.905090 O 15.994910 Effective nuclear repulsion energy (a.u.) 100.0561431084 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Ag Def2-TZVP 14 46 6s4p3d1f O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 26 Alpha electrons : 13 Beta electrons : 13 Charge : 1 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: 75 number of shells: 25 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. --- ---------- --------- --------- --------- Ag 1.60 123 10.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 172 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: -242.51082310 Renormalizing density from 27.00 to 26 Non-variational initial energy ------------------------------ Total energy = -217.070996 1-e energy = -426.154078 2-e energy = 168.634854 HOMO = -0.807004 LUMO = -0.807004 Time after variat. SCF: 2.8 Time prior to 1st pass: 2.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62241934 Stack Space remaining (MW): 62.26 62258708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -221.3449810868 -2.62D+02 5.22D-02 3.73D+00 3.3 d= 0,ls=0.5,diis 2 -219.0565106403 2.29D+00 1.90D-02 2.56D+01 3.7 d= 0,ls=0.5,diis 3 -220.5857024016 -1.53D+00 1.14D-02 7.77D+00 4.1 d= 0,ls=0.5,diis 4 -221.2433523652 -6.58D-01 5.44D-03 2.44D+00 4.5 d= 0,ls=0.5,diis 5 -221.3991799403 -1.56D-01 3.40D-03 1.43D+00 5.0 d= 0,ls=0.5,diis 6 -221.4969980169 -9.78D-02 3.31D-03 7.27D-01 5.4 d= 0,ls=0.5,diis 7 -221.5614034404 -6.44D-02 2.30D-03 2.76D-01 5.9 Resetting Diis d= 0,ls=0.5,diis 8 -221.5884455546 -2.70D-02 1.74D-03 9.78D-02 6.3 d= 0,ls=0.5,diis 9 -221.6000479716 -1.16D-02 2.44D-03 3.04D-02 6.9 d= 0,ls=0.5,diis 10 -221.6033482228 -3.30D-03 1.11D-03 4.03D-02 7.3 d= 0,ls=0.5,diis 11 -221.6054483945 -2.10D-03 7.28D-04 1.39D-02 7.7 d= 0,ls=0.5,diis 12 -221.6066711838 -1.22D-03 5.31D-04 2.82D-03 8.1 d= 0,ls=0.5,diis 13 -221.6070448966 -3.74D-04 3.23D-04 4.32D-04 8.6 d= 0,ls=0.5,diis 14 -221.6071679263 -1.23D-04 2.18D-04 7.84D-05 9.0 d= 0,ls=0.5,diis 15 -221.6072153116 -4.74D-05 1.41D-04 4.44D-05 9.5 d= 0,ls=0.5,diis 16 -221.6072369107 -2.16D-05 9.67D-05 3.05D-05 9.9 d= 0,ls=0.5,diis 17 -221.6072479967 -1.11D-05 6.57D-05 1.96D-05 10.4 d= 0,ls=0.5,diis 18 -221.6072536717 -5.67D-06 4.68D-05 1.07D-05 10.9 d= 0,ls=0.5,diis 19 -221.6072566117 -2.94D-06 3.26D-05 5.63D-06 11.3 d= 0,ls=0.5,diis 20 -221.6072581001 -1.49D-06 2.28D-05 2.91D-06 11.8 d= 0,ls=0.5,diis 21 -221.6072588526 -7.53D-07 1.57D-05 1.36D-06 12.2 d= 0,ls=0.5,diis 22 -221.6072592145 -3.62D-07 1.07D-05 6.46D-07 12.7 d= 0,ls=0.5,diis 23 -221.6072593858 -1.71D-07 7.46D-06 3.26D-07 13.1 Total DFT energy = -221.607259469864 One electron energy = -436.586494528953 Coulomb energy = 196.813130015761 Exchange-Corr. energy = -22.282123021761 Nuclear repulsion energy = 40.448228065088 Numeric. integr. density = 25.999994226784 Total iterative time = 10.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.952286D+01 MO Center= 1.7D+00, -5.4D-10, -1.4D-10, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.552689 2 O s 48 0.465111 2 O s Vector 2 Occ=2.000000D+00 E=-4.149023D+00 MO Center= -2.9D-01, 2.2D-08, 4.0D-09, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.927731 1 Ag s 2 -0.717060 1 Ag s 4 0.416433 1 Ag s 1 0.198084 1 Ag s Vector 3 Occ=2.000000D+00 E=-2.744221D+00 MO Center= -2.9D-01, 1.6D-08, 4.0D-09, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.880716 1 Ag px 10 0.157993 1 Ag px Vector 4 Occ=2.000000D+00 E=-2.730142D+00 MO Center= -2.9D-01, 1.2D-08, 2.0D-09, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.878919 1 Ag pz 12 0.157211 1 Ag pz 8 -0.061621 1 Ag py Vector 5 Occ=2.000000D+00 E=-2.730141D+00 MO Center= -2.9D-01, -2.8D-09, 1.9D-09, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.878919 1 Ag py 11 0.157211 1 Ag py 9 0.061621 1 Ag pz Vector 6 Occ=2.000000D+00 E=-1.184231D+00 MO Center= 1.6D+00, -7.4D-08, -1.9D-08, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.599417 2 O s 56 0.426362 2 O s 48 -0.196572 2 O s 47 -0.127522 2 O s 19 0.067669 1 Ag dxx 7 -0.064693 1 Ag px 25 0.052875 1 Ag dxx 57 -0.052470 2 O px 3 -0.051601 1 Ag s 5 0.049559 1 Ag s Vector 7 Occ=2.000000D+00 E=-7.252918D-01 MO Center= 1.1D-01, 6.6D-07, 1.7D-07, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.592196 1 Ag dxx 25 0.355460 1 Ag dxx 22 -0.290299 1 Ag dyy 24 -0.290304 1 Ag dzz 28 -0.173160 1 Ag dyy 30 -0.173163 1 Ag dzz 53 -0.170819 2 O px 57 -0.133670 2 O px 52 -0.131685 2 O s 49 -0.109922 2 O px Vector 8 Occ=2.000000D+00 E=-7.244532D-01 MO Center= -1.8D-01, 2.9D-08, -9.8D-08, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.098201 1 Ag dxz 27 0.641694 1 Ag dxz 33 0.228885 1 Ag dxz 55 0.093872 2 O pz 20 -0.077870 1 Ag dxy 59 0.076975 2 O pz 51 0.063211 2 O pz 26 -0.045501 1 Ag dxy Vector 9 Occ=2.000000D+00 E=-7.244523D-01 MO Center= -1.8D-01, -5.6D-07, -3.6D-08, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.098201 1 Ag dxy 26 0.641693 1 Ag dxy 32 0.228885 1 Ag dxy 54 0.093873 2 O py 21 0.077870 1 Ag dxz 58 0.076976 2 O py 50 0.063211 2 O py 27 0.045501 1 Ag dxz Vector 10 Occ=2.000000D+00 E=-7.070925D-01 MO Center= -2.9D-01, 1.5D-08, 3.8D-09, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.141084 1 Ag dyz 29 0.665306 1 Ag dyz 35 0.235079 1 Ag dyz Vector 11 Occ=2.000000D+00 E=-7.070923D-01 MO Center= -2.9D-01, 1.6D-08, 3.9D-09, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.570613 1 Ag dyy 24 -0.570473 1 Ag dzz 28 0.332691 1 Ag dyy 30 -0.332613 1 Ag dzz 34 0.117530 1 Ag dyy 36 -0.117552 1 Ag dzz Vector 12 Occ=2.000000D+00 E=-5.626412D-01 MO Center= 1.5D+00, -9.1D-09, -7.3D-08, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.443054 2 O pz 59 0.404431 2 O pz 21 -0.327073 1 Ag dxz 51 0.303121 2 O pz 27 -0.176409 1 Ag dxz 15 0.070397 1 Ag pz 9 -0.049811 1 Ag pz 63 0.043989 2 O pz 33 -0.037587 1 Ag dxz 54 -0.031616 2 O py Vector 13 Occ=2.000000D+00 E=-5.626411D-01 MO Center= 1.5D+00, -4.1D-07, -3.2D-08, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.443054 2 O py 58 0.404430 2 O py 20 -0.327074 1 Ag dxy 50 0.303121 2 O py 26 -0.176409 1 Ag dxy 14 0.070397 1 Ag py 8 -0.049811 1 Ag py 62 0.043989 2 O py 32 -0.037587 1 Ag dxy 55 0.031616 2 O pz Vector 14 Occ=0.000000D+00 E=-4.922163D-01 MO Center= 1.0D+00, 7.9D-07, 2.0D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.625089 1 Ag s 53 -0.352069 2 O px 57 -0.350847 2 O px 19 -0.254484 1 Ag dxx 3 -0.249980 1 Ag s 49 -0.234091 2 O px 4 -0.229720 1 Ag s 31 -0.169688 1 Ag dxx 2 0.160555 1 Ag s 22 0.155377 1 Ag dyy Vector 15 Occ=0.000000D+00 E=-3.565366D-01 MO Center= -5.9D-01, 1.6D-07, 3.5D-08, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.041932 1 Ag s 3 -0.347782 1 Ag s 4 -0.307476 1 Ag s 13 -0.243715 1 Ag px 57 0.215754 2 O px 2 0.212247 1 Ag s 53 0.196228 2 O px 6 0.194884 1 Ag s 7 0.153652 1 Ag px 19 0.135204 1 Ag dxx Vector 16 Occ=0.000000D+00 E=-2.064593D-01 MO Center= -4.1D-01, 1.5D-07, -2.4D-08, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.644372 1 Ag pz 18 0.534624 1 Ag pz 9 -0.251278 1 Ag pz 55 -0.096732 2 O pz 59 -0.092208 2 O pz 63 -0.088658 2 O pz 21 0.067830 1 Ag dxz 51 -0.064538 2 O pz 33 -0.055622 1 Ag dxz 12 -0.045037 1 Ag pz Vector 17 Occ=0.000000D+00 E=-2.064590D-01 MO Center= -4.1D-01, -2.1D-07, 1.2D-08, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.644370 1 Ag py 17 0.534625 1 Ag py 8 -0.251278 1 Ag py 54 -0.096732 2 O py 58 -0.092208 2 O py 62 -0.088659 2 O py 20 0.067831 1 Ag dxy 50 -0.064538 2 O py 32 -0.055622 1 Ag dxy 11 -0.045037 1 Ag py Vector 18 Occ=0.000000D+00 E=-1.435083D-01 MO Center= 4.3D-03, -3.5D-07, -8.7D-08, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.027433 1 Ag px 60 -0.623440 2 O s 6 0.611348 1 Ag s 13 0.503738 1 Ag px 5 0.213547 1 Ag s 56 -0.210690 2 O s 52 -0.175090 2 O s 57 0.171956 2 O px 61 0.145981 2 O px 19 0.141032 1 Ag dxx Vector 19 Occ=0.000000D+00 E=-7.726652D-02 MO Center= -9.4D-01, 8.2D-07, 2.0D-07, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.574118 1 Ag s 6 -2.185309 1 Ag s 31 -0.785797 1 Ag dxx 34 -0.756581 1 Ag dyy 36 -0.756581 1 Ag dzz 28 -0.428668 1 Ag dyy 30 -0.428668 1 Ag dzz 25 -0.399851 1 Ag dxx 3 -0.390790 1 Ag s 60 0.312965 2 O s Vector 20 Occ=0.000000D+00 E= 7.852942D-04 MO Center= -2.3D-01, 2.9D-08, -9.5D-09, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.361840 1 Ag pz 18 -1.284714 1 Ag pz 9 -0.250916 1 Ag pz 12 -0.151935 1 Ag pz 14 -0.093974 1 Ag py 17 0.088652 1 Ag py 63 -0.045519 2 O pz 33 -0.042754 1 Ag dxz 39 0.034191 1 Ag fxxz 44 0.033256 1 Ag fyyz Vector 21 Occ=0.000000D+00 E= 7.855292D-04 MO Center= -2.3D-01, -9.0D-08, -1.1D-09, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.361841 1 Ag py 17 -1.284714 1 Ag py 8 -0.250916 1 Ag py 11 -0.151935 1 Ag py 15 0.093974 1 Ag pz 18 -0.088652 1 Ag pz 62 -0.045520 2 O py 32 -0.042754 1 Ag dxy 38 0.034191 1 Ag fxxy 43 0.033256 1 Ag fyyy Vector 22 Occ=0.000000D+00 E= 1.861908D-02 MO Center= 2.2D+00, -2.6D-06, -6.6D-07, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.135594 2 O px 56 -0.568481 2 O s 31 0.518848 1 Ag dxx 60 0.506731 2 O s 57 -0.364141 2 O px 13 -0.360719 1 Ag px 5 -0.354096 1 Ag s 6 -0.255597 1 Ag s 34 0.197942 1 Ag dyy 36 0.197941 1 Ag dzz Vector 23 Occ=0.000000D+00 E= 3.289870D-02 MO Center= 1.3D+00, -2.5D-08, 4.6D-07, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 1.442610 2 O pz 18 -0.665509 1 Ag pz 59 -0.490797 2 O pz 33 0.236009 1 Ag dxz 21 -0.164978 1 Ag dxz 27 -0.133503 1 Ag dxz 55 -0.132687 2 O pz 51 -0.126207 2 O pz 62 -0.096076 2 O py 17 0.044322 1 Ag py Vector 24 Occ=0.000000D+00 E= 3.289880D-02 MO Center= 1.3D+00, 2.5D-06, 1.7D-07, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.442610 2 O py 17 -0.665510 1 Ag py 58 -0.490797 2 O py 32 0.236007 1 Ag dxy 20 -0.164978 1 Ag dxy 26 -0.133503 1 Ag dxy 54 -0.132687 2 O py 50 -0.126207 2 O py 63 0.096076 2 O pz 18 -0.044322 1 Ag pz Vector 25 Occ=0.000000D+00 E= 4.479978D-02 MO Center= -1.1D-01, -3.3D-07, -8.3D-08, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.148355 2 O s 56 -1.943638 2 O s 16 -1.898121 1 Ag px 6 -1.453609 1 Ag s 13 0.945481 1 Ag px 5 -0.358726 1 Ag s 61 -0.298550 2 O px 7 -0.205649 1 Ag px 57 0.197298 2 O px 73 0.187858 2 O dyy Vector 26 Occ=0.000000D+00 E= 1.266262D-01 MO Center= 1.2D+00, 4.0D-08, 1.1D-08, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.817921 2 O s 61 -2.285966 2 O px 13 -1.724768 1 Ag px 56 -1.723129 2 O s 6 -1.055634 1 Ag s 34 -0.694325 1 Ag dyy 36 -0.694331 1 Ag dzz 5 -0.379343 1 Ag s 25 -0.312583 1 Ag dxx 16 -0.269506 1 Ag px Vector 27 Occ=0.000000D+00 E= 1.553942D-01 MO Center= -2.8D-01, -1.7D-07, -4.2D-08, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.991153 1 Ag dyy 36 -0.991151 1 Ag dzz 28 -0.315899 1 Ag dyy 30 0.315901 1 Ag dzz 22 -0.247697 1 Ag dyy 24 0.247697 1 Ag dzz Vector 28 Occ=0.000000D+00 E= 1.553969D-01 MO Center= -2.8D-01, -1.7D-07, -4.2D-08, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.982304 1 Ag dyz 29 -0.631800 1 Ag dyz 23 -0.495392 1 Ag dyz 74 0.036659 2 O dyz Vector 29 Occ=0.000000D+00 E= 2.379104D-01 MO Center= 5.4D-02, -2.7D-08, -1.1D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.302029 1 Ag dxz 63 -0.796672 2 O pz 27 -0.628854 1 Ag dxz 21 -0.481027 1 Ag dxz 18 0.390090 1 Ag pz 32 -0.160089 1 Ag dxy 15 0.144231 1 Ag pz 59 -0.066190 2 O pz 62 0.055403 2 O py 26 0.043732 1 Ag dxy Vector 30 Occ=0.000000D+00 E= 2.379108D-01 MO Center= 5.4D-02, -7.4D-08, -1.0D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.302030 1 Ag dxy 62 -0.796671 2 O py 26 -0.628855 1 Ag dxy 20 -0.481027 1 Ag dxy 17 0.390090 1 Ag py 33 0.160089 1 Ag dxz 14 0.144231 1 Ag py 58 -0.066190 2 O py 63 -0.055403 2 O pz 27 -0.043732 1 Ag dxz Vector 31 Occ=0.000000D+00 E= 3.504584D-01 MO Center= -9.5D-03, -3.9D-08, -1.5D-08, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.777846 1 Ag s 31 -3.883656 1 Ag dxx 60 3.373864 2 O s 13 -2.390430 1 Ag px 6 -1.812355 1 Ag s 28 -1.216719 1 Ag dyy 30 -1.216719 1 Ag dzz 61 -1.052890 2 O px 57 -0.992191 2 O px 56 0.875829 2 O s Vector 32 Occ=0.000000D+00 E= 5.714417D-01 MO Center= -2.4D-01, 1.1D-07, 2.4D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.414521 1 Ag s 31 2.085676 1 Ag dxx 60 -1.986942 2 O s 13 1.736392 1 Ag px 5 1.510964 1 Ag s 56 -1.250567 2 O s 25 -1.141456 1 Ag dxx 61 1.109173 2 O px 2 -1.026583 1 Ag s 28 -0.987586 1 Ag dyy Vector 33 Occ=0.000000D+00 E= 7.493379D-01 MO Center= 1.8D+00, -1.1D-06, -2.9D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.722919 2 O s 5 6.617526 1 Ag s 60 -3.599289 2 O s 52 -2.407336 2 O s 31 -1.811696 1 Ag dxx 34 -1.705904 1 Ag dyy 36 -1.705904 1 Ag dzz 73 -1.138606 2 O dyy 75 -1.138606 2 O dzz 70 -1.090515 2 O dxx Vector 34 Occ=0.000000D+00 E= 8.325503D-01 MO Center= 1.6D+00, -2.6D-08, 3.5D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.735816 2 O pz 63 -0.911745 2 O pz 55 -0.828439 2 O pz 33 -0.304681 1 Ag dxz 18 0.278989 1 Ag pz 51 -0.262028 2 O pz 15 -0.180919 1 Ag pz 21 -0.130364 1 Ag dxz 27 0.127071 1 Ag dxz 58 -0.115218 2 O py Vector 35 Occ=0.000000D+00 E= 8.325503D-01 MO Center= 1.6D+00, 1.9D-06, 1.2D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.735816 2 O py 62 -0.911745 2 O py 54 -0.828439 2 O py 32 -0.304681 1 Ag dxy 17 0.278989 1 Ag py 50 -0.262028 2 O py 14 -0.180919 1 Ag py 20 -0.130364 1 Ag dxy 26 0.127071 1 Ag dxy 59 0.115218 2 O pz Vector 36 Occ=0.000000D+00 E= 8.772450D-01 MO Center= 1.3D+00, -8.2D-07, -2.1D-07, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 24.705178 1 Ag s 34 -7.031428 1 Ag dyy 36 -7.031428 1 Ag dzz 31 -5.801027 1 Ag dxx 56 -3.179745 2 O s 28 -3.097940 1 Ag dyy 30 -3.097940 1 Ag dzz 4 -2.948781 1 Ag s 25 -2.896868 1 Ag dxx 57 2.197073 2 O px Vector 37 Occ=0.000000D+00 E= 1.001022D+00 MO Center= -2.8D-01, 1.1D-07, 1.6D-08, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 58.130166 1 Ag s 31 -16.676590 1 Ag dxx 34 -16.270310 1 Ag dyy 36 -16.270310 1 Ag dzz 28 -7.892438 1 Ag dyy 30 -7.892438 1 Ag dzz 25 -7.814108 1 Ag dxx 4 -4.670211 1 Ag s 6 -3.735843 1 Ag s 19 -2.732798 1 Ag dxx Vector 38 Occ=0.000000D+00 E= 1.222937D+00 MO Center= 4.7D-01, -8.1D-09, 2.2D-09, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 52.052357 1 Ag s 34 -14.317276 1 Ag dyy 36 -14.317276 1 Ag dzz 31 -13.341541 1 Ag dxx 25 -6.857552 1 Ag dxx 28 -6.569044 1 Ag dyy 30 -6.569043 1 Ag dzz 4 -5.323342 1 Ag s 60 -3.318035 2 O s 6 -2.290175 1 Ag s Vector 39 Occ=0.000000D+00 E= 1.246260D+00 MO Center= 1.0D-02, 7.1D-08, 7.3D-09, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.243811 1 Ag pz 15 -1.444392 1 Ag pz 9 -1.048287 1 Ag pz 72 -0.647431 2 O dxz 18 0.454897 1 Ag pz 33 -0.351762 1 Ag dxz 44 -0.262231 1 Ag fyyz 46 -0.262230 1 Ag fzzz 11 -0.155481 1 Ag py 27 0.140472 1 Ag dxz Vector 40 Occ=0.000000D+00 E= 1.246260D+00 MO Center= 1.0D-02, 1.1D-09, 1.3D-08, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.243806 1 Ag py 14 -1.444390 1 Ag py 8 -1.048284 1 Ag py 71 -0.647442 2 O dxy 17 0.454895 1 Ag py 32 -0.351767 1 Ag dxy 43 -0.262230 1 Ag fyyy 45 -0.262230 1 Ag fyzz 12 0.155480 1 Ag pz 26 0.140476 1 Ag dxy Vector 41 Occ=0.000000D+00 E= 1.271612D+00 MO Center= 1.7D+00, -5.2D-08, -1.3D-08, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 1.728014 2 O dyz 35 -0.152519 1 Ag dyz 23 0.092317 1 Ag dyz 41 0.077902 1 Ag fxyz 29 -0.050244 1 Ag dyz Vector 42 Occ=0.000000D+00 E= 1.271613D+00 MO Center= 1.7D+00, -5.2D-08, -1.3D-08, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.864007 2 O dyy 75 -0.864007 2 O dzz 34 -0.076263 1 Ag dyy 36 0.076257 1 Ag dzz 22 0.046157 1 Ag dyy 24 -0.046158 1 Ag dzz 40 0.038951 1 Ag fxyy 42 -0.038951 1 Ag fxzz 28 -0.025123 1 Ag dyy 30 0.025120 1 Ag dzz Vector 43 Occ=0.000000D+00 E= 1.296053D+00 MO Center= 1.2D+00, 9.1D-08, 1.8D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 1.622417 2 O dxz 33 0.791509 1 Ag dxz 12 0.781438 1 Ag pz 27 -0.532579 1 Ag dxz 9 -0.425872 1 Ag pz 39 -0.329398 1 Ag fxxz 21 0.300410 1 Ag dxz 63 -0.293587 2 O pz 15 -0.262632 1 Ag pz 18 0.224316 1 Ag pz Vector 44 Occ=0.000000D+00 E= 1.296053D+00 MO Center= 1.2D+00, 5.6D-08, 2.0D-08, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.622413 2 O dxy 32 0.791507 1 Ag dxy 11 0.781453 1 Ag py 26 -0.532578 1 Ag dxy 8 -0.425879 1 Ag py 38 -0.329398 1 Ag fxxy 20 0.300410 1 Ag dxy 62 -0.293586 2 O py 14 -0.262641 1 Ag py 17 0.224319 1 Ag py Vector 45 Occ=0.000000D+00 E= 1.558534D+00 MO Center= -2.3D-01, 2.7D-08, 8.5D-09, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.972791 1 Ag s 31 -2.346118 1 Ag dxx 10 -1.600805 1 Ag px 34 -1.570972 1 Ag dyy 36 -1.570970 1 Ag dzz 28 -1.509382 1 Ag dyy 30 -1.509387 1 Ag dzz 19 -1.097827 1 Ag dxx 13 0.853909 1 Ag px 7 0.737120 1 Ag px Vector 46 Occ=0.000000D+00 E= 1.724350D+00 MO Center= -2.9D-01, -8.0D-08, -2.0D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.733263 1 Ag dyz 23 -1.887468 1 Ag dyz 35 -1.265435 1 Ag dyz 74 0.100833 2 O dyz Vector 47 Occ=0.000000D+00 E= 1.724356D+00 MO Center= -2.9D-01, -7.9D-08, -1.9D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.366637 1 Ag dyy 30 -1.366627 1 Ag dzz 22 -0.943732 1 Ag dyy 24 0.943736 1 Ag dzz 34 -0.632712 1 Ag dyy 36 0.632723 1 Ag dzz 73 0.050416 2 O dyy 75 -0.050415 2 O dzz Vector 48 Occ=0.000000D+00 E= 1.787020D+00 MO Center= -2.0D-01, -1.8D-08, -1.7D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.772563 1 Ag dxz 21 -1.862127 1 Ag dxz 33 -1.388416 1 Ag dxz 72 0.303767 2 O dxz 63 0.278444 2 O pz 26 -0.189390 1 Ag dxy 20 0.127200 1 Ag dxy 18 -0.124715 1 Ag pz 39 -0.116039 1 Ag fxxz 59 -0.100289 2 O pz Vector 49 Occ=0.000000D+00 E= 1.787021D+00 MO Center= -2.0D-01, -9.1D-08, -9.8D-09, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.772563 1 Ag dxy 20 -1.862127 1 Ag dxy 32 -1.388416 1 Ag dxy 71 0.303767 2 O dxy 62 0.278444 2 O py 27 0.189390 1 Ag dxz 21 -0.127200 1 Ag dxz 17 -0.124715 1 Ag py 38 -0.116038 1 Ag fxxy 58 -0.100289 2 O py Vector 50 Occ=0.000000D+00 E= 2.071635D+00 MO Center= 6.7D-02, -4.9D-08, -1.2D-08, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.494949 1 Ag s 34 -2.602644 1 Ag dyy 36 -2.602644 1 Ag dzz 25 -2.359860 1 Ag dxx 4 -2.073562 1 Ag s 60 -1.349949 2 O s 31 -1.286843 1 Ag dxx 10 -1.100297 1 Ag px 13 0.977052 1 Ag px 40 -0.751354 1 Ag fxyy Vector 51 Occ=0.000000D+00 E= 2.223750D+00 MO Center= -2.9D-01, -1.1D-09, -1.9D-10, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.872193 1 Ag fxyz 74 -0.039595 2 O dyz Vector 52 Occ=0.000000D+00 E= 2.223750D+00 MO Center= -2.9D-01, -1.2D-09, -3.2D-10, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.936096 1 Ag fxyy 42 -1.936096 1 Ag fxzz Vector 53 Occ=0.000000D+00 E= 2.228066D+00 MO Center= -2.9D-01, -1.8D-08, -4.5D-09, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.763085 1 Ag fyzz 44 1.586353 1 Ag fyyz 43 -0.587689 1 Ag fyyy 46 -0.528797 1 Ag fzzz Vector 54 Occ=0.000000D+00 E= 2.228066D+00 MO Center= -2.9D-01, -1.8D-08, -4.5D-09, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.763072 1 Ag fyyz 45 -1.586369 1 Ag fyzz 46 -0.587702 1 Ag fzzz 43 0.528781 1 Ag fyyy Vector 55 Occ=0.000000D+00 E= 2.249239D+00 MO Center= -2.4D-01, -8.7D-09, -4.4D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.428004 1 Ag fxxz 44 -0.599533 1 Ag fyyz 46 -0.599467 1 Ag fzzz 72 0.262886 2 O dxz 38 -0.177311 1 Ag fxxy 59 -0.144818 2 O pz 33 0.108138 1 Ag dxz 15 0.064096 1 Ag pz 21 -0.046143 1 Ag dxz 27 0.046142 1 Ag dxz Vector 56 Occ=0.000000D+00 E= 2.249240D+00 MO Center= -2.4D-01, -2.1D-08, -3.1D-09, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.428005 1 Ag fxxy 43 -0.599493 1 Ag fyyy 45 -0.599455 1 Ag fyzz 71 0.262886 2 O dxy 39 0.177311 1 Ag fxxz 58 -0.144818 2 O py 32 0.108138 1 Ag dxy 14 0.064097 1 Ag py 20 -0.046143 1 Ag dxy 26 0.046142 1 Ag dxy Vector 57 Occ=0.000000D+00 E= 2.506780D+00 MO Center= 2.8D-01, -2.2D-08, -5.0D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.400690 1 Ag s 56 -3.240800 2 O s 5 1.460293 1 Ag s 19 -1.216022 1 Ag dxx 40 -1.186605 1 Ag fxyy 42 -1.186599 1 Ag fxzz 3 -1.064132 1 Ag s 57 1.064860 2 O px 73 1.013125 2 O dyy 75 1.013125 2 O dzz Vector 58 Occ=0.000000D+00 E= 2.764083D+00 MO Center= 1.6D+00, -2.9D-08, -7.3D-09, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 7.024896 2 O s 4 2.757223 1 Ag s 5 2.438844 1 Ag s 73 -2.283432 2 O dyy 75 -2.283432 2 O dzz 60 -2.222588 2 O s 70 -2.217816 2 O dxx 3 -0.966863 1 Ag s 19 -0.890008 1 Ag dxx 52 -0.825367 2 O s Vector 59 Occ=0.000000D+00 E= 2.964953D+00 MO Center= -3.1D-01, 2.0D-08, 4.7D-09, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 14.478164 1 Ag s 5 13.552775 1 Ag s 3 -4.786480 1 Ag s 22 -4.378756 1 Ag dyy 24 -4.378756 1 Ag dzz 25 -4.333947 1 Ag dxx 19 -4.044755 1 Ag dxx 28 -3.637936 1 Ag dyy 30 -3.637936 1 Ag dzz 34 -3.152250 1 Ag dyy Vector 60 Occ=0.000000D+00 E= 4.738501D+00 MO Center= 1.7D+00, 2.4D-07, 2.0D-08, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.534623 2 O py 50 -1.269311 2 O py 58 -0.910638 2 O py 62 0.374855 2 O py 55 0.128254 2 O pz 51 -0.106081 2 O pz 17 -0.100135 1 Ag py 59 -0.076105 2 O pz 26 0.069348 1 Ag dxy 43 -0.051672 1 Ag fyyy Vector 61 Occ=0.000000D+00 E= 4.738501D+00 MO Center= 1.7D+00, -1.8D-09, 3.9D-08, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.534623 2 O pz 51 -1.269311 2 O pz 59 -0.910638 2 O pz 63 0.374855 2 O pz 54 -0.128254 2 O py 50 0.106081 2 O py 18 -0.100135 1 Ag pz 58 0.076105 2 O py 27 0.069348 1 Ag dxz 44 -0.051672 1 Ag fyyz Vector 62 Occ=0.000000D+00 E= 4.793627D+00 MO Center= 1.7D+00, -2.0D-07, -5.1D-08, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.394011 1 Ag s 53 1.610989 2 O px 31 -1.598231 1 Ag dxx 57 -1.328435 2 O px 49 -1.258903 2 O px 56 1.227852 2 O s 34 -1.174489 1 Ag dyy 36 -1.174489 1 Ag dzz 4 -0.870355 1 Ag s 28 -0.590914 1 Ag dyy Vector 63 Occ=0.000000D+00 E= 5.297675D+00 MO Center= -2.9D-01, -1.2D-09, -8.4D-10, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -2.207553 1 Ag fxxz 44 -2.204814 1 Ag fyyz 46 -2.204813 1 Ag fzzz 12 2.064911 1 Ag pz 9 1.668360 1 Ag pz 15 -0.706640 1 Ag pz 18 0.217360 1 Ag pz 38 0.163222 1 Ag fxxy 43 0.163019 1 Ag fyyy 45 0.163019 1 Ag fyzz Vector 64 Occ=0.000000D+00 E= 5.297676D+00 MO Center= -2.9D-01, -8.0D-09, -8.1D-10, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -2.207553 1 Ag fxxy 43 -2.204814 1 Ag fyyy 45 -2.204813 1 Ag fyzz 11 2.064911 1 Ag py 8 1.668360 1 Ag py 14 -0.706640 1 Ag py 17 0.217360 1 Ag py 39 -0.163221 1 Ag fxxz 44 -0.163019 1 Ag fyyz 46 -0.163019 1 Ag fzzz Vector 65 Occ=0.000000D+00 E= 5.546181D+00 MO Center= -8.5D-02, -2.3D-08, -5.8D-09, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.433341 1 Ag s 10 -2.363035 1 Ag px 40 2.254415 1 Ag fxyy 42 2.254414 1 Ag fxzz 37 2.201997 1 Ag fxxx 7 -1.543271 1 Ag px 13 1.229484 1 Ag px 34 -1.117152 1 Ag dyy 36 -1.117152 1 Ag dzz 25 -0.951327 1 Ag dxx Vector 66 Occ=0.000000D+00 E= 6.485999D+00 MO Center= 1.7D+00, 9.4D-08, 2.4D-08, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.949233 2 O dyz 74 -0.908497 2 O dyz 35 0.068086 1 Ag dyz 29 -0.033370 1 Ag dyz Vector 67 Occ=0.000000D+00 E= 6.485999D+00 MO Center= 1.7D+00, 9.4D-08, 2.4D-08, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.974617 2 O dyy 69 -0.974617 2 O dzz 73 -0.454248 2 O dyy 75 0.454248 2 O dzz 34 0.034043 1 Ag dyy 36 -0.034043 1 Ag dzz Vector 68 Occ=0.000000D+00 E= 6.501623D+00 MO Center= 1.7D+00, -7.4D-08, -2.1D-08, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.952345 2 O dxy 71 -0.973633 2 O dxy 32 -0.170611 1 Ag dxy 66 0.161797 2 O dxz 43 0.096062 1 Ag fyyy 45 0.096062 1 Ag fyzz 72 -0.080688 2 O dxz 11 -0.065862 1 Ag py 14 -0.060837 1 Ag py 62 0.059232 2 O py Vector 69 Occ=0.000000D+00 E= 6.501623D+00 MO Center= 1.7D+00, -8.8D-08, -2.0D-08, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.952345 2 O dxz 72 -0.973633 2 O dxz 33 -0.170611 1 Ag dxz 65 -0.161797 2 O dxy 44 0.096062 1 Ag fyyz 46 0.096062 1 Ag fzzz 71 0.080688 2 O dxy 12 -0.065862 1 Ag pz 15 -0.060837 1 Ag pz 63 0.059232 2 O pz Vector 70 Occ=0.000000D+00 E= 6.821831D+00 MO Center= 1.6D+00, -6.0D-09, -1.5D-09, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -1.151652 2 O dxx 4 1.114152 1 Ag s 56 0.995381 2 O s 10 -0.803351 1 Ag px 25 -0.631965 1 Ag dxx 40 0.621392 1 Ag fxyy 42 0.621392 1 Ag fxzz 57 -0.598453 2 O px 70 0.587555 2 O dxx 73 -0.584989 2 O dyy Vector 71 Occ=0.000000D+00 E= 9.197758D+00 MO Center= -3.5D-01, -9.7D-10, -7.5D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.850159 1 Ag s 19 -13.729769 1 Ag dxx 22 -13.792321 1 Ag dyy 24 -13.792321 1 Ag dzz 2 -11.759647 1 Ag s 5 9.424348 1 Ag s 25 -3.985323 1 Ag dxx 3 3.847242 1 Ag s 28 -3.814485 1 Ag dyy 30 -3.814485 1 Ag dzz Vector 72 Occ=0.000000D+00 E= 1.718682D+01 MO Center= 1.7D+00, -1.7D-10, -4.3D-11, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 8.001329 2 O s 56 4.905900 2 O s 64 -3.285900 2 O dxx 67 -3.286778 2 O dyy 69 -3.286778 2 O dzz 70 -2.455277 2 O dxx 73 -2.462610 2 O dyy 75 -2.462610 2 O dzz 48 -1.983918 2 O s 60 -1.213255 2 O s Vector 73 Occ=0.000000D+00 E= 4.593619D+01 MO Center= -3.1D-01, 6.1D-11, 5.2D-11, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 19.936969 1 Ag s 2 -12.087283 1 Ag s 19 -9.256602 1 Ag dxx 22 -9.283330 1 Ag dyy 24 -9.283330 1 Ag dzz 5 6.586813 1 Ag s 3 5.671881 1 Ag s 1 3.989773 1 Ag s 25 -2.405658 1 Ag dxx 28 -2.324861 1 Ag dyy Vector 74 Occ=0.000000D+00 E= 6.537641D+01 MO Center= 1.7D+00, 9.3D-12, 2.4D-12, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.339472 2 O s 56 4.600202 2 O s 48 -4.208681 2 O s 47 2.685021 2 O s 64 -2.212797 2 O dxx 67 -2.208807 2 O dyy 69 -2.208807 2 O dzz 73 -2.096597 2 O dyy 75 -2.096597 2 O dzz 70 -2.082871 2 O dxx Vector 75 Occ=0.000000D+00 E= 1.146034D+02 MO Center= -2.9D-01, 4.6D-12, 3.9D-12, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.271324 1 Ag s 2 -5.320302 1 Ag s 19 -3.429022 1 Ag dxx 22 -3.437972 1 Ag dyy 24 -3.437972 1 Ag dzz 1 3.187559 1 Ag s 3 2.343460 1 Ag s 5 2.300048 1 Ag s 25 -0.853695 1 Ag dxx 28 -0.826193 1 Ag dyy center of mass -------------- x = -0.05752885 y = 0.00000000 z = -0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 196.479152055072 0.000000000000 0.000000000000 0.000000000000 196.479152055072 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -13.000000 -13.000000 27.000000 1 1 0 0 -1.299026 -8.301944 -8.301944 15.304862 1 0 1 0 0.000001 0.000001 0.000001 0.000000 1 0 0 1 0.000000 0.000000 0.000000 -0.000000 2 2 0 0 -14.339389 -51.257530 -51.257530 88.175670 2 1 1 0 -0.000011 -0.000005 -0.000005 0.000000 2 1 0 1 -0.000003 -0.000001 -0.000001 -0.000000 2 0 2 0 -14.983103 -7.491551 -7.491551 0.000000 2 0 1 1 -0.000138 -0.000069 -0.000069 0.000000 2 0 0 2 -14.981276 -7.490638 -7.490638 0.000000 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 26 Alpha electrons : 13 Beta electrons : 13 Charge : 1 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: 75 number of shells: 25 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. --- ---------- --------- --------- --------- Ag 1.60 123 10.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 172 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 charge = 1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Ag -0.546602 0.000000 -0.000000 -0.022075 0.000000 0.000000 2 O 3.211288 0.000000 -0.000000 0.022075 -0.000000 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 0.27 | ---------------------------------------- | WALL | 0.03 | 0.30 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -221.60725947 0.0D+00 0.02208 0.02208 0.00000 0.00000 15.3 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.98859 0.02208 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Ag Def2-TZVP 14 46 6s4p3d1f O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 26 Alpha electrons : 13 Beta electrons : 13 Charge : 1 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: 75 number of shells: 25 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. --- ---------- --------- --------- --------- Ag 1.60 123 9.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 172 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Time after variat. SCF: 16.5 Time prior to 1st pass: 16.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62241934 Stack Space remaining (MW): 62.26 62258708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -221.6083098103 -2.63D+02 8.67D-04 3.05D-03 17.0 d= 0,ls=0.0,diis 2 -221.6082739974 3.58D-05 6.44D-04 2.31D-03 17.6 d= 0,ls=0.0,diis 3 -221.6082698109 4.19D-06 3.33D-04 2.41D-03 18.0 d= 0,ls=0.0,diis 4 -221.6084962950 -2.26D-04 3.24D-05 1.26D-05 18.5 d= 0,ls=0.0,diis 5 -221.6084971501 -8.55D-07 5.87D-06 3.33D-07 18.9 Total DFT energy = -221.608497150080 One electron energy = -437.835862274019 Coulomb energy = 197.407949278132 Exchange-Corr. energy = -22.284637265945 Nuclear repulsion energy = 41.104053111752 Numeric. integr. density = 25.999993306333 Total iterative time = 2.4s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.952130D+01 MO Center= 1.7D+00, -9.6D-10, -2.4D-10, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.552690 2 O s 48 0.465098 2 O s Vector 2 Occ=2.000000D+00 E=-4.152644D+00 MO Center= -2.7D-01, 6.4D-08, 1.6D-08, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.927832 1 Ag s 2 -0.717088 1 Ag s 4 0.416417 1 Ag s 1 0.198093 1 Ag s Vector 3 Occ=2.000000D+00 E=-2.748438D+00 MO Center= -2.7D-01, 3.8D-08, 9.5D-09, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.880710 1 Ag px 10 0.157877 1 Ag px Vector 4 Occ=2.000000D+00 E=-2.733351D+00 MO Center= -2.7D-01, 3.1D-08, -1.3D-09, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.878759 1 Ag pz 12 0.157001 1 Ag pz 8 -0.065879 1 Ag py Vector 5 Occ=2.000000D+00 E=-2.733349D+00 MO Center= -2.7D-01, -1.9D-08, 3.9D-09, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.878759 1 Ag py 11 0.157001 1 Ag py 9 0.065879 1 Ag pz Vector 6 Occ=2.000000D+00 E=-1.186789D+00 MO Center= 1.6D+00, -1.3D-07, -3.2D-08, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.597127 2 O s 56 0.426062 2 O s 48 -0.195981 2 O s 47 -0.127150 2 O s 19 0.072938 1 Ag dxx 7 -0.069823 1 Ag px 25 0.057493 1 Ag dxx 3 -0.055860 1 Ag s 57 -0.055206 2 O px 70 0.044119 2 O dxx Vector 7 Occ=2.000000D+00 E=-7.293562D-01 MO Center= 1.5D-01, 1.9D-06, 4.7D-07, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.588278 1 Ag dxx 25 0.355137 1 Ag dxx 22 -0.288376 1 Ag dyy 24 -0.288375 1 Ag dzz 53 -0.176507 2 O px 28 -0.170391 1 Ag dyy 30 -0.170390 1 Ag dzz 52 -0.137197 2 O s 57 -0.136489 2 O px 56 -0.115984 2 O s Vector 8 Occ=2.000000D+00 E=-7.287624D-01 MO Center= -1.6D-01, 6.4D-08, -2.9D-07, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.094759 1 Ag dxz 27 0.639740 1 Ag dxz 33 0.226232 1 Ag dxz 55 0.098243 2 O pz 20 -0.082046 1 Ag dxy 59 0.080128 2 O pz 51 0.066052 2 O pz 26 -0.047945 1 Ag dxy Vector 9 Occ=2.000000D+00 E=-7.287613D-01 MO Center= -1.6D-01, -1.7D-06, -1.2D-07, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.094758 1 Ag dxy 26 0.639739 1 Ag dxy 32 0.226232 1 Ag dxy 54 0.098243 2 O py 21 0.082046 1 Ag dxz 58 0.080129 2 O py 50 0.066052 2 O py 27 0.047945 1 Ag dxz Vector 10 Occ=2.000000D+00 E=-7.097815D-01 MO Center= -2.7D-01, 2.6D-08, 6.6D-09, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.142101 1 Ag dyz 29 0.665369 1 Ag dyz 35 0.233921 1 Ag dyz Vector 11 Occ=2.000000D+00 E=-7.097813D-01 MO Center= -2.7D-01, 2.6D-08, 6.6D-09, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.571052 1 Ag dyy 24 -0.571050 1 Ag dzz 28 0.332684 1 Ag dyy 30 -0.332683 1 Ag dzz 34 0.116962 1 Ag dyy 36 -0.116962 1 Ag dzz Vector 12 Occ=2.000000D+00 E=-5.622074D-01 MO Center= 1.5D+00, -9.7D-09, -1.7D-07, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.441282 2 O pz 59 0.404438 2 O pz 21 -0.341845 1 Ag dxz 51 0.301822 2 O pz 27 -0.183197 1 Ag dxz 15 0.073255 1 Ag pz 9 -0.053196 1 Ag pz 63 0.043493 2 O pz 33 -0.042049 1 Ag dxz 54 -0.033076 2 O py Vector 13 Occ=2.000000D+00 E=-5.622072D-01 MO Center= 1.5D+00, -9.8D-07, -7.7D-08, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.441282 2 O py 58 0.404438 2 O py 20 -0.341847 1 Ag dxy 50 0.301822 2 O py 26 -0.183198 1 Ag dxy 14 0.073255 1 Ag py 8 -0.053196 1 Ag py 62 0.043493 2 O py 32 -0.042049 1 Ag dxy 55 0.033076 2 O pz Vector 14 Occ=0.000000D+00 E=-4.917796D-01 MO Center= 9.8D-01, 1.7D-06, 4.2D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.619024 1 Ag s 53 -0.348664 2 O px 57 -0.349285 2 O px 19 -0.259281 1 Ag dxx 3 -0.257494 1 Ag s 49 -0.231590 2 O px 4 -0.229668 1 Ag s 31 -0.172431 1 Ag dxx 2 0.164751 1 Ag s 22 0.158035 1 Ag dyy Vector 15 Occ=0.000000D+00 E=-3.558930D-01 MO Center= -5.9D-01, 4.3D-07, 1.1D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.044914 1 Ag s 3 -0.341270 1 Ag s 4 -0.306905 1 Ag s 13 -0.249372 1 Ag px 57 0.219813 2 O px 2 0.208584 1 Ag s 53 0.197798 2 O px 6 0.195218 1 Ag s 7 0.161232 1 Ag px 19 0.140685 1 Ag dxx Vector 16 Occ=0.000000D+00 E=-2.064239D-01 MO Center= -3.9D-01, 3.0D-07, -6.8D-08, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.645561 1 Ag pz 18 0.536392 1 Ag pz 9 -0.250817 1 Ag pz 55 -0.099209 2 O pz 59 -0.095535 2 O pz 63 -0.093121 2 O pz 21 0.072844 1 Ag dxz 51 -0.066195 2 O pz 33 -0.057578 1 Ag dxz 14 -0.048398 1 Ag py Vector 17 Occ=0.000000D+00 E=-2.064235D-01 MO Center= -3.9D-01, -5.1D-07, 1.2D-08, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.645559 1 Ag py 17 0.536393 1 Ag py 8 -0.250817 1 Ag py 54 -0.099209 2 O py 58 -0.095535 2 O py 62 -0.093121 2 O py 20 0.072844 1 Ag dxy 50 -0.066194 2 O py 32 -0.057578 1 Ag dxy 15 0.048398 1 Ag pz Vector 18 Occ=0.000000D+00 E=-1.418593D-01 MO Center= 5.5D-02, -5.9D-07, -1.5D-07, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.042602 1 Ag px 60 -0.653153 2 O s 6 0.648386 1 Ag s 13 0.499441 1 Ag px 56 -0.213934 2 O s 5 0.204218 1 Ag s 52 -0.176983 2 O s 57 0.172397 2 O px 19 0.145722 1 Ag dxx 61 0.145905 2 O px Vector 19 Occ=0.000000D+00 E=-7.725301D-02 MO Center= -9.9D-01, 1.8D-06, 4.6D-07, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.574026 1 Ag s 6 -2.173700 1 Ag s 31 -0.785395 1 Ag dxx 34 -0.758996 1 Ag dyy 36 -0.758996 1 Ag dzz 28 -0.429520 1 Ag dyy 30 -0.429520 1 Ag dzz 25 -0.398718 1 Ag dxx 3 -0.390192 1 Ag s 60 0.310201 2 O s Vector 20 Occ=0.000000D+00 E= 3.012375D-04 MO Center= -2.2D-01, 6.5D-08, -8.2D-08, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.360951 1 Ag pz 18 -1.283459 1 Ag pz 9 -0.251070 1 Ag pz 12 -0.150890 1 Ag pz 14 -0.101998 1 Ag py 17 0.096190 1 Ag py 33 -0.048932 1 Ag dxz 63 -0.045704 2 O pz 39 0.034012 1 Ag fxxz 44 0.033174 1 Ag fyyz Vector 21 Occ=0.000000D+00 E= 3.015697D-04 MO Center= -2.2D-01, -4.9D-07, -2.7D-08, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.360953 1 Ag py 17 -1.283458 1 Ag py 8 -0.251070 1 Ag py 11 -0.150890 1 Ag py 15 0.101998 1 Ag pz 18 -0.096190 1 Ag pz 32 -0.048932 1 Ag dxy 62 -0.045703 2 O py 38 0.034012 1 Ag fxxy 43 0.033174 1 Ag fyyy Vector 22 Occ=0.000000D+00 E= 1.983860D-02 MO Center= 2.3D+00, -4.5D-06, -1.1D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.175418 2 O px 56 -0.573709 2 O s 31 0.557150 1 Ag dxx 60 0.491435 2 O s 5 -0.444752 1 Ag s 57 -0.363948 2 O px 13 -0.313564 1 Ag px 6 -0.250642 1 Ag s 34 0.232396 1 Ag dyy 36 0.232395 1 Ag dzz Vector 23 Occ=0.000000D+00 E= 3.306895D-02 MO Center= 1.3D+00, -4.8D-08, 8.0D-07, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 1.452486 2 O pz 18 -0.674234 1 Ag pz 59 -0.493438 2 O pz 33 0.234179 1 Ag dxz 21 -0.162027 1 Ag dxz 55 -0.132098 2 O pz 27 -0.130781 1 Ag dxz 51 -0.125829 2 O pz 62 -0.108847 2 O py 17 0.050526 1 Ag py Vector 24 Occ=0.000000D+00 E= 3.306916D-02 MO Center= 1.3D+00, 4.6D-06, 3.4D-07, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.452486 2 O py 17 -0.674233 1 Ag py 58 -0.493437 2 O py 32 0.234177 1 Ag dxy 20 -0.162027 1 Ag dxy 54 -0.132098 2 O py 26 -0.130781 1 Ag dxy 50 -0.125829 2 O py 63 0.108847 2 O pz 18 -0.050526 1 Ag pz Vector 25 Occ=0.000000D+00 E= 4.702640D-02 MO Center= -7.5D-02, -7.2D-07, -1.8D-07, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.234605 2 O s 56 -1.991559 2 O s 16 -1.902884 1 Ag px 6 -1.496662 1 Ag s 13 0.931691 1 Ag px 61 -0.342793 2 O px 5 -0.291502 1 Ag s 57 0.208217 2 O px 7 -0.201975 1 Ag px 73 0.191927 2 O dyy Vector 26 Occ=0.000000D+00 E= 1.285241D-01 MO Center= 1.1D+00, 6.8D-08, 1.7D-08, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.856083 2 O s 61 -2.294010 2 O px 13 -1.760425 1 Ag px 56 -1.687717 2 O s 6 -1.030888 1 Ag s 34 -0.716495 1 Ag dyy 36 -0.716503 1 Ag dzz 5 -0.453847 1 Ag s 25 -0.319419 1 Ag dxx 31 -0.251583 1 Ag dxx Vector 27 Occ=0.000000D+00 E= 1.544021D-01 MO Center= -2.7D-01, -3.4D-07, -8.7D-08, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.990901 1 Ag dyy 36 -0.990897 1 Ag dzz 28 -0.315135 1 Ag dyy 30 0.315137 1 Ag dzz 22 -0.247639 1 Ag dyy 24 0.247639 1 Ag dzz Vector 28 Occ=0.000000D+00 E= 1.544038D-01 MO Center= -2.7D-01, -3.4D-07, -8.7D-08, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.981800 1 Ag dyz 29 -0.630273 1 Ag dyz 23 -0.495275 1 Ag dyz 74 0.036825 2 O dyz Vector 29 Occ=0.000000D+00 E= 2.393871D-01 MO Center= 6.4D-02, -4.4D-08, -3.4D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.321182 1 Ag dxz 63 -0.804451 2 O pz 27 -0.628930 1 Ag dxz 21 -0.479666 1 Ag dxz 18 0.392045 1 Ag pz 32 -0.173928 1 Ag dxy 15 0.164019 1 Ag pz 59 -0.084815 2 O pz 62 0.060278 2 O py 26 0.047126 1 Ag dxy Vector 30 Occ=0.000000D+00 E= 2.393876D-01 MO Center= 6.4D-02, -1.7D-07, -2.1D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.321183 1 Ag dxy 62 -0.804450 2 O py 26 -0.628931 1 Ag dxy 20 -0.479666 1 Ag dxy 17 0.392045 1 Ag py 33 0.173928 1 Ag dxz 14 0.164019 1 Ag py 58 -0.084816 2 O py 63 -0.060278 2 O pz 27 -0.047126 1 Ag dxz Vector 31 Occ=0.000000D+00 E= 3.513267D-01 MO Center= 1.2D-02, -8.5D-08, -2.1D-08, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.647471 1 Ag s 31 -3.967440 1 Ag dxx 60 3.540203 2 O s 13 -2.575629 1 Ag px 6 -1.826446 1 Ag s 28 -1.220533 1 Ag dyy 30 -1.220532 1 Ag dzz 61 -1.115581 2 O px 57 -1.049476 2 O px 56 1.010106 2 O s Vector 32 Occ=0.000000D+00 E= 5.708349D-01 MO Center= -2.2D-01, 2.7D-07, 6.8D-08, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.421883 1 Ag s 31 2.162211 1 Ag dxx 60 -2.093423 2 O s 13 1.806099 1 Ag px 5 1.397647 1 Ag s 56 -1.307813 2 O s 61 1.161143 2 O px 25 -1.099777 1 Ag dxx 2 -1.018260 1 Ag s 28 -0.959267 1 Ag dyy Vector 33 Occ=0.000000D+00 E= 7.527610D-01 MO Center= 1.8D+00, -2.0D-06, -4.9D-07, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.745583 2 O s 5 6.611104 1 Ag s 60 -3.664743 2 O s 52 -2.409218 2 O s 31 -1.793727 1 Ag dxx 34 -1.693804 1 Ag dyy 36 -1.693804 1 Ag dzz 73 -1.138748 2 O dyy 75 -1.138748 2 O dzz 70 -1.095366 2 O dxx Vector 34 Occ=0.000000D+00 E= 8.330314D-01 MO Center= 1.6D+00, -4.5D-08, 5.6D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.739919 2 O pz 63 -0.912234 2 O pz 55 -0.828705 2 O pz 33 -0.311925 1 Ag dxz 18 0.286370 1 Ag pz 51 -0.262003 2 O pz 15 -0.194324 1 Ag pz 21 -0.135035 1 Ag dxz 58 -0.130365 2 O py 27 0.120565 1 Ag dxz Vector 35 Occ=0.000000D+00 E= 8.330316D-01 MO Center= 1.6D+00, 3.2D-06, 2.4D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.739919 2 O py 62 -0.912234 2 O py 54 -0.828705 2 O py 32 -0.311924 1 Ag dxy 17 0.286370 1 Ag py 50 -0.262003 2 O py 14 -0.194324 1 Ag py 20 -0.135035 1 Ag dxy 59 0.130365 2 O pz 26 0.120565 1 Ag dxy Vector 36 Occ=0.000000D+00 E= 8.770159D-01 MO Center= 1.3D+00, -1.4D-06, -3.6D-07, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 27.227759 1 Ag s 34 -7.709436 1 Ag dyy 36 -7.709436 1 Ag dzz 31 -6.457531 1 Ag dxx 28 -3.443648 1 Ag dyy 30 -3.443648 1 Ag dzz 56 -3.396859 2 O s 25 -3.195875 1 Ag dxx 4 -3.114928 1 Ag s 57 2.210325 2 O px Vector 37 Occ=0.000000D+00 E= 1.003189D+00 MO Center= -2.5D-01, 2.5D-07, 6.5D-08, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 55.752974 1 Ag s 31 -16.050369 1 Ag dxx 34 -15.610696 1 Ag dyy 36 -15.610695 1 Ag dzz 25 -7.561285 1 Ag dxx 28 -7.587109 1 Ag dyy 30 -7.587109 1 Ag dzz 4 -4.367190 1 Ag s 6 -3.584633 1 Ag s 19 -2.647762 1 Ag dxx Vector 38 Occ=0.000000D+00 E= 1.219523D+00 MO Center= 4.1D-01, -1.6D-08, -4.3D-09, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 53.504803 1 Ag s 34 -14.693556 1 Ag dyy 36 -14.693556 1 Ag dzz 31 -13.784021 1 Ag dxx 25 -6.992872 1 Ag dxx 28 -6.754790 1 Ag dyy 30 -6.754790 1 Ag dzz 4 -5.550157 1 Ag s 60 -3.365286 2 O s 6 -2.375185 1 Ag s Vector 39 Occ=0.000000D+00 E= 1.238351D+00 MO Center= 2.0D-01, 1.4D-07, 1.1D-09, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 2.136737 1 Ag pz 15 -1.409078 1 Ag pz 9 -0.991791 1 Ag pz 72 -0.820121 2 O dxz 33 -0.448243 1 Ag dxz 18 0.421473 1 Ag pz 44 -0.261310 1 Ag fyyz 46 -0.261309 1 Ag fzzz 27 0.205028 1 Ag dxz 63 0.183585 2 O pz Vector 40 Occ=0.000000D+00 E= 1.238352D+00 MO Center= 2.0D-01, -5.6D-08, 2.1D-08, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.136730 1 Ag py 14 -1.409075 1 Ag py 8 -0.991787 1 Ag py 71 -0.820132 2 O dxy 32 -0.448249 1 Ag dxy 17 0.421470 1 Ag py 43 -0.261309 1 Ag fyyy 45 -0.261309 1 Ag fyzz 26 0.205032 1 Ag dxy 62 0.183587 2 O py Vector 41 Occ=0.000000D+00 E= 1.270975D+00 MO Center= 1.7D+00, -8.0D-08, -2.0D-08, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 1.728895 2 O dyz 35 -0.165715 1 Ag dyz 41 0.090406 1 Ag fxyz 23 0.085553 1 Ag dyz 29 -0.039481 1 Ag dyz Vector 42 Occ=0.000000D+00 E= 1.270975D+00 MO Center= 1.7D+00, -8.0D-08, -2.0D-08, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.864447 2 O dyy 75 -0.864448 2 O dzz 34 -0.082870 1 Ag dyy 36 0.082844 1 Ag dzz 40 0.045203 1 Ag fxyy 42 -0.045203 1 Ag fxzz 22 0.042774 1 Ag dyy 24 -0.042778 1 Ag dzz Vector 43 Occ=0.000000D+00 E= 1.297047D+00 MO Center= 1.0D+00, 1.7D-07, 3.0D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 1.530259 2 O dxz 12 1.034073 1 Ag pz 33 0.773092 1 Ag dxz 27 -0.555801 1 Ag dxz 9 -0.543145 1 Ag pz 15 -0.418094 1 Ag pz 39 -0.366691 1 Ag fxxz 21 0.333688 1 Ag dxz 63 -0.284580 2 O pz 18 0.276881 1 Ag pz Vector 44 Occ=0.000000D+00 E= 1.297047D+00 MO Center= 1.0D+00, 9.6D-08, 3.8D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.530253 2 O dxy 11 1.034089 1 Ag py 32 0.773088 1 Ag dxy 26 -0.555799 1 Ag dxy 8 -0.543153 1 Ag py 14 -0.418105 1 Ag py 38 -0.366692 1 Ag fxxy 20 0.333687 1 Ag dxy 62 -0.284578 2 O py 17 0.276884 1 Ag py Vector 45 Occ=0.000000D+00 E= 1.574410D+00 MO Center= -2.2D-01, 5.7D-08, 1.4D-08, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.723897 1 Ag s 31 -2.297984 1 Ag dxx 10 -1.558776 1 Ag px 28 -1.506475 1 Ag dyy 30 -1.506482 1 Ag dzz 34 -1.486481 1 Ag dyy 36 -1.486478 1 Ag dzz 19 -1.135162 1 Ag dxx 13 0.805829 1 Ag px 7 0.704232 1 Ag px Vector 46 Occ=0.000000D+00 E= 1.722052D+00 MO Center= -2.7D-01, -1.9D-07, -4.7D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.733819 1 Ag dyz 23 -1.887356 1 Ag dyz 35 -1.265978 1 Ag dyz 74 0.094101 2 O dyz Vector 47 Occ=0.000000D+00 E= 1.722058D+00 MO Center= -2.7D-01, -1.9D-07, -4.7D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.366916 1 Ag dyy 30 -1.366904 1 Ag dzz 22 -0.943675 1 Ag dyy 24 0.943680 1 Ag dzz 34 -0.632983 1 Ag dyy 36 0.632997 1 Ag dzz 73 0.047051 2 O dyy 75 -0.047050 2 O dzz Vector 48 Occ=0.000000D+00 E= 1.791471D+00 MO Center= -1.7D-01, -3.4D-08, -3.7D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.765481 1 Ag dxz 21 -1.853423 1 Ag dxz 33 -1.376028 1 Ag dxz 72 0.350555 2 O dxz 63 0.280703 2 O pz 26 -0.207320 1 Ag dxy 39 -0.153873 1 Ag fxxz 20 0.138945 1 Ag dxy 18 -0.125498 1 Ag pz 59 -0.104827 2 O pz Vector 49 Occ=0.000000D+00 E= 1.791472D+00 MO Center= -1.7D-01, -1.9D-07, -2.1D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.765481 1 Ag dxy 20 -1.853423 1 Ag dxy 32 -1.376028 1 Ag dxy 71 0.350554 2 O dxy 62 0.280702 2 O py 27 0.207320 1 Ag dxz 38 -0.153873 1 Ag fxxy 21 -0.138945 1 Ag dxz 17 -0.125498 1 Ag py 58 -0.104827 2 O py Vector 50 Occ=0.000000D+00 E= 2.075423D+00 MO Center= 6.3D-02, -9.7D-08, -2.4D-08, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.772532 1 Ag s 34 -2.652592 1 Ag dyy 36 -2.652591 1 Ag dzz 25 -2.379718 1 Ag dxx 4 -2.021411 1 Ag s 60 -1.407203 2 O s 31 -1.317099 1 Ag dxx 10 -1.147242 1 Ag px 13 1.057318 1 Ag px 40 -0.788365 1 Ag fxyy Vector 51 Occ=0.000000D+00 E= 2.220730D+00 MO Center= -2.7D-01, -4.5D-09, -1.1D-09, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.871922 1 Ag fxyz 74 -0.046287 2 O dyz Vector 52 Occ=0.000000D+00 E= 2.220731D+00 MO Center= -2.7D-01, -4.5D-09, -1.1D-09, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.935962 1 Ag fxyy 42 -1.935960 1 Ag fxzz Vector 53 Occ=0.000000D+00 E= 2.225212D+00 MO Center= -2.7D-01, -3.8D-08, -9.5D-09, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.909569 1 Ag fyyz 45 -1.406596 1 Ag fyzz 46 -0.636538 1 Ag fzzz 43 0.468861 1 Ag fyyy Vector 54 Occ=0.000000D+00 E= 2.225212D+00 MO Center= -2.7D-01, -3.8D-08, -9.5D-09, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.909583 1 Ag fyzz 44 1.406583 1 Ag fyyz 43 -0.636524 1 Ag fyyy 46 -0.468874 1 Ag fzzz Vector 55 Occ=0.000000D+00 E= 2.252435D+00 MO Center= -2.1D-01, -1.7D-08, -8.6D-09, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.423180 1 Ag fxxz 44 -0.597585 1 Ag fyyz 46 -0.597511 1 Ag fzzz 72 0.296457 2 O dxz 38 -0.181530 1 Ag fxxy 59 -0.157675 2 O pz 33 0.108492 1 Ag dxz 27 0.078044 1 Ag dxz 15 0.069408 1 Ag pz 21 -0.066446 1 Ag dxz Vector 56 Occ=0.000000D+00 E= 2.252436D+00 MO Center= -2.1D-01, -4.2D-08, -6.2D-09, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.423180 1 Ag fxxy 43 -0.597534 1 Ag fyyy 45 -0.597515 1 Ag fyzz 71 0.296456 2 O dxy 39 0.181530 1 Ag fxxz 58 -0.157675 2 O py 32 0.108492 1 Ag dxy 26 0.078044 1 Ag dxy 14 0.069409 1 Ag py 20 -0.066446 1 Ag dxy Vector 57 Occ=0.000000D+00 E= 2.530287D+00 MO Center= 4.0D-01, -4.1D-08, -1.0D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -3.967843 2 O s 4 3.656133 1 Ag s 5 1.641818 1 Ag s 19 -1.278308 1 Ag dxx 73 1.242272 2 O dyy 75 1.242272 2 O dzz 57 1.165783 2 O px 3 -1.142938 1 Ag s 40 -1.129668 1 Ag fxyy 42 -1.129662 1 Ag fxzz Vector 58 Occ=0.000000D+00 E= 2.776848D+00 MO Center= 1.5D+00, -4.9D-08, -1.2D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.767591 2 O s 4 3.353101 1 Ag s 5 2.913131 1 Ag s 60 -2.217383 2 O s 70 -2.195908 2 O dxx 73 -2.192581 2 O dyy 75 -2.192581 2 O dzz 3 -1.169582 1 Ag s 19 -1.085098 1 Ag dxx 28 -0.926438 1 Ag dyy Vector 59 Occ=0.000000D+00 E= 2.972032D+00 MO Center= -2.8D-01, 5.0D-08, 1.3D-08, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 14.280011 1 Ag s 5 13.750944 1 Ag s 3 -4.739083 1 Ag s 25 -4.396598 1 Ag dxx 22 -4.348714 1 Ag dyy 24 -4.348714 1 Ag dzz 19 -3.988188 1 Ag dxx 28 -3.629167 1 Ag dyy 30 -3.629168 1 Ag dzz 34 -3.206501 1 Ag dyy Vector 60 Occ=0.000000D+00 E= 4.739754D+00 MO Center= 1.7D+00, -2.6D-09, 6.9D-08, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.536444 2 O pz 51 -1.270265 2 O pz 59 -0.914703 2 O pz 63 0.376355 2 O pz 54 -0.115085 2 O py 18 -0.101058 1 Ag pz 50 0.095147 2 O py 58 0.068514 2 O py 27 0.066503 1 Ag dxz 44 -0.061177 1 Ag fyyz Vector 61 Occ=0.000000D+00 E= 4.739754D+00 MO Center= 1.7D+00, 3.9D-07, 3.0D-08, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.536444 2 O py 50 -1.270265 2 O py 58 -0.914703 2 O py 62 0.376355 2 O py 55 0.115085 2 O pz 17 -0.101058 1 Ag py 51 -0.095147 2 O pz 59 -0.068514 2 O pz 26 0.066503 1 Ag dxy 43 -0.061177 1 Ag fyyy Vector 62 Occ=0.000000D+00 E= 4.791464D+00 MO Center= 1.6D+00, -3.4D-07, -8.6D-08, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.363321 1 Ag s 31 -1.628068 1 Ag dxx 53 1.603619 2 O px 57 -1.343647 2 O px 56 1.261397 2 O s 49 -1.253080 2 O px 34 -1.168566 1 Ag dyy 36 -1.168566 1 Ag dzz 4 -0.988152 1 Ag s 28 -0.592644 1 Ag dyy Vector 63 Occ=0.000000D+00 E= 5.295605D+00 MO Center= -2.7D-01, -1.5D-09, -5.9D-09, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -2.206721 1 Ag fxxz 44 -2.204627 1 Ag fyyz 46 -2.204626 1 Ag fzzz 12 2.065024 1 Ag pz 9 1.667753 1 Ag pz 15 -0.706761 1 Ag pz 18 0.216638 1 Ag pz 38 0.165233 1 Ag fxxy 43 0.165076 1 Ag fyyy 45 0.165076 1 Ag fyzz Vector 64 Occ=0.000000D+00 E= 5.295606D+00 MO Center= -2.7D-01, -3.0D-08, -2.6D-09, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -2.206721 1 Ag fxxy 43 -2.204627 1 Ag fyyy 45 -2.204626 1 Ag fyzz 11 2.065024 1 Ag py 8 1.667753 1 Ag py 14 -0.706761 1 Ag py 17 0.216638 1 Ag py 39 -0.165233 1 Ag fxxz 44 -0.165076 1 Ag fyyz 46 -0.165076 1 Ag fzzz Vector 65 Occ=0.000000D+00 E= 5.574008D+00 MO Center= -5.7D-02, -3.9D-08, -1.0D-08, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.561310 1 Ag s 10 -2.403292 1 Ag px 40 2.270530 1 Ag fxyy 42 2.270530 1 Ag fxzz 37 2.198210 1 Ag fxxx 7 -1.526693 1 Ag px 13 1.269195 1 Ag px 34 -1.139078 1 Ag dyy 36 -1.139078 1 Ag dzz 25 -1.016732 1 Ag dxx Vector 66 Occ=0.000000D+00 E= 6.486578D+00 MO Center= 1.7D+00, 1.3D-07, 3.2D-08, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.949323 2 O dyz 74 -0.908841 2 O dyz 35 0.070236 1 Ag dyz 29 -0.032259 1 Ag dyz Vector 67 Occ=0.000000D+00 E= 6.486578D+00 MO Center= 1.7D+00, 1.3D-07, 3.2D-08, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.974661 2 O dyy 69 -0.974662 2 O dzz 73 -0.454420 2 O dyy 75 0.454420 2 O dzz 34 0.035118 1 Ag dyy 36 -0.035118 1 Ag dzz Vector 68 Occ=0.000000D+00 E= 6.507531D+00 MO Center= 1.7D+00, -1.2D-07, -2.5D-08, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.954241 2 O dxz 72 -0.979780 2 O dxz 33 -0.168342 1 Ag dxz 65 -0.146395 2 O dxy 44 0.105239 1 Ag fyyz 46 0.105239 1 Ag fzzz 12 -0.077849 1 Ag pz 71 0.073397 2 O dxy 27 -0.064920 1 Ag dxz 15 -0.059679 1 Ag pz Vector 69 Occ=0.000000D+00 E= 6.507531D+00 MO Center= 1.7D+00, -9.1D-08, -2.7D-08, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.954241 2 O dxy 71 -0.979780 2 O dxy 32 -0.168342 1 Ag dxy 66 0.146395 2 O dxz 43 0.105239 1 Ag fyyy 45 0.105239 1 Ag fyzz 11 -0.077849 1 Ag py 72 -0.073397 2 O dxz 26 -0.064920 1 Ag dxy 14 -0.059679 1 Ag py Vector 70 Occ=0.000000D+00 E= 6.840931D+00 MO Center= 1.6D+00, -1.0D-08, -2.6D-09, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 64 -1.156860 2 O dxx 4 1.122933 1 Ag s 56 1.075851 2 O s 10 -0.824023 1 Ag px 25 -0.640719 1 Ag dxx 57 -0.642603 2 O px 40 0.612470 1 Ag fxyy 42 0.612470 1 Ag fxzz 70 0.603441 2 O dxx 73 -0.603731 2 O dyy Vector 71 Occ=0.000000D+00 E= 9.200457D+00 MO Center= -3.4D-01, -8.2D-10, -8.2D-11, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.875567 1 Ag s 19 -13.746280 1 Ag dxx 22 -13.810277 1 Ag dyy 24 -13.810277 1 Ag dzz 2 -11.771445 1 Ag s 5 9.625503 1 Ag s 25 -4.018757 1 Ag dxx 3 3.834005 1 Ag s 28 -3.841965 1 Ag dyy 30 -3.841966 1 Ag dzz Vector 72 Occ=0.000000D+00 E= 1.719727D+01 MO Center= 1.7D+00, -2.7D-10, -6.8D-11, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 7.997801 2 O s 56 4.935824 2 O s 64 -3.285905 2 O dxx 67 -3.288071 2 O dyy 69 -3.288071 2 O dzz 70 -2.462793 2 O dxx 73 -2.467245 2 O dyy 75 -2.467245 2 O dzz 48 -1.984225 2 O s 60 -1.224590 2 O s Vector 73 Occ=0.000000D+00 E= 4.594162D+01 MO Center= -2.9D-01, 1.2D-11, 4.6D-12, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 19.959749 1 Ag s 2 -12.097533 1 Ag s 19 -9.269079 1 Ag dxx 22 -9.296374 1 Ag dyy 24 -9.296374 1 Ag dzz 5 6.680702 1 Ag s 3 5.668577 1 Ag s 1 3.992054 1 Ag s 25 -2.421639 1 Ag dxx 28 -2.338166 1 Ag dyy Vector 74 Occ=0.000000D+00 E= 6.541998D+01 MO Center= 1.7D+00, 1.9D-11, 4.8D-12, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.343309 2 O s 56 4.634705 2 O s 48 -4.212217 2 O s 47 2.685780 2 O s 64 -2.215803 2 O dxx 67 -2.212922 2 O dyy 69 -2.212922 2 O dzz 73 -2.103144 2 O dyy 75 -2.103144 2 O dzz 70 -2.092556 2 O dxx Vector 75 Occ=0.000000D+00 E= 1.146025D+02 MO Center= -2.8D-01, 1.6D-12, 4.5D-13, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.280436 1 Ag s 2 -5.324793 1 Ag s 19 -3.433970 1 Ag dxx 22 -3.443101 1 Ag dyy 24 -3.443101 1 Ag dzz 1 3.188723 1 Ag s 3 2.342811 1 Ag s 5 2.333008 1 Ag s 25 -0.859292 1 Ag dxx 28 -0.830952 1 Ag dyy center of mass -------------- x = -0.03535312 y = 0.00000000 z = -0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 190.259425504090 0.000000000000 0.000000000000 0.000000000000 190.259425504090 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -13.000000 -13.000000 27.000000 1 1 0 0 -1.296684 -8.465657 -8.465657 15.634631 1 0 1 0 0.000003 0.000001 0.000001 0.000000 1 0 0 1 0.000001 0.000000 0.000000 -0.000000 2 2 0 0 -14.465384 -50.251145 -50.251145 86.036905 2 1 1 0 -0.000022 -0.000011 -0.000011 0.000000 2 1 0 1 -0.000006 -0.000003 -0.000003 -0.000000 2 0 2 0 -14.978855 -7.489428 -7.489428 0.000000 2 0 1 1 -0.000002 -0.000001 -0.000001 0.000000 2 0 0 2 -14.978829 -7.489414 -7.489414 0.000000 Line search: step= 1.00 grad=-1.3D-03 hess= 8.6D-05 energy= -221.608497 mode=restrict new step= 4.00 predicted energy= -221.611179 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- Step 1 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Ag 47.0000 -0.22579259 0.00000000 -0.00000000 2 O 8.0000 1.63588368 0.00000000 -0.00000000 Atomic Mass ----------- Ag 106.905090 O 15.994910 Effective nuclear repulsion energy (a.u.) 106.8771452702 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 4.6767272291 0.0000000000 -0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Ag Def2-TZVP 14 46 6s4p3d1f O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 26 Alpha electrons : 13 Beta electrons : 13 Charge : 1 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: 75 number of shells: 25 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. --- ---------- --------- --------- --------- Ag 1.60 123 9.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 172 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Time after variat. SCF: 20.7 Time prior to 1st pass: 20.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62241934 Stack Space remaining (MW): 62.26 62258708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -221.6085766340 -2.65D+02 2.92D-03 4.04D-02 21.2 d= 0,ls=0.0,diis 2 -221.6080500606 5.27D-04 2.23D-03 2.72D-02 21.7 d= 0,ls=0.0,diis 3 -221.6073582475 6.92D-04 1.22D-03 3.45D-02 22.1 d= 0,ls=0.0,diis 4 -221.6105737973 -3.22D-03 1.05D-04 1.37D-04 22.5 d= 0,ls=0.0,diis 5 -221.6105827609 -8.96D-06 1.77D-05 3.96D-06 23.0 d= 0,ls=0.0,diis 6 -221.6105831405 -3.80D-07 8.85D-06 9.13D-07 23.4 Total DFT energy = -221.610583140488 One electron energy = -441.824069738127 Coulomb energy = 199.302473985370 Exchange-Corr. energy = -22.294641858677 Nuclear repulsion energy = 43.205654470945 Numeric. integr. density = 25.999993813705 Total iterative time = 2.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.951668D+01 MO Center= 1.6D+00, -2.0D-09, -5.0D-10, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.552694 2 O s 48 0.465051 2 O s Vector 2 Occ=2.000000D+00 E=-4.163890D+00 MO Center= -2.3D-01, 1.6D-07, 4.0D-08, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.928107 1 Ag s 2 -0.717157 1 Ag s 4 0.416474 1 Ag s 1 0.198116 1 Ag s Vector 3 Occ=2.000000D+00 E=-2.761909D+00 MO Center= -2.2D-01, 9.1D-08, 2.3D-08, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.880489 1 Ag px 10 0.157457 1 Ag px Vector 4 Occ=2.000000D+00 E=-2.743214D+00 MO Center= -2.3D-01, 7.6D-08, -1.3D-09, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.878686 1 Ag pz 12 0.156424 1 Ag pz 8 -0.072614 1 Ag py Vector 5 Occ=2.000000D+00 E=-2.743214D+00 MO Center= -2.3D-01, -4.5D-08, 9.0D-09, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.878686 1 Ag py 11 0.156424 1 Ag py 9 0.072614 1 Ag pz Vector 6 Occ=2.000000D+00 E=-1.196698D+00 MO Center= 1.5D+00, -2.4D-07, -6.0D-08, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.589879 2 O s 56 0.424383 2 O s 48 -0.194031 2 O s 47 -0.125875 2 O s 19 0.090905 1 Ag dxx 7 -0.087432 1 Ag px 25 0.071804 1 Ag dxx 3 -0.070938 1 Ag s 57 -0.063910 2 O px 70 0.046570 2 O dxx Vector 7 Occ=2.000000D+00 E=-7.429878D-01 MO Center= -7.9D-02, 1.4D-08, 1.1D-06, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.082614 1 Ag dxz 27 0.633064 1 Ag dxz 33 0.217103 1 Ag dxz 55 0.112932 2 O pz 59 0.090553 2 O pz 20 -0.086292 1 Ag dxy 51 0.075577 2 O pz 26 -0.050460 1 Ag dxy 72 -0.026556 2 O dxz Vector 8 Occ=2.000000D+00 E=-7.429878D-01 MO Center= -7.9D-02, 6.5D-06, 5.4D-07, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.082614 1 Ag dxy 26 0.633064 1 Ag dxy 32 0.217103 1 Ag dxy 54 0.112932 2 O py 58 0.090553 2 O py 21 0.086292 1 Ag dxz 50 0.075577 2 O py 27 0.050460 1 Ag dxz 71 -0.026556 2 O dxy Vector 9 Occ=2.000000D+00 E=-7.422417D-01 MO Center= 2.7D-01, -6.1D-06, -1.5D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.574905 1 Ag dxx 25 0.352859 1 Ag dxx 22 -0.282342 1 Ag dyy 24 -0.282342 1 Ag dzz 53 -0.193801 2 O px 28 -0.161626 1 Ag dyy 30 -0.161626 1 Ag dzz 52 -0.154403 2 O s 57 -0.143796 2 O px 56 -0.142687 2 O s Vector 10 Occ=2.000000D+00 E=-7.179937D-01 MO Center= -2.3D-01, 5.3D-08, 1.3D-08, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.144378 1 Ag dyz 29 0.665034 1 Ag dyz 35 0.230245 1 Ag dyz Vector 11 Occ=2.000000D+00 E=-7.179935D-01 MO Center= -2.3D-01, 5.3D-08, 1.3D-08, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.572189 1 Ag dyy 24 -0.572189 1 Ag dzz 28 0.332516 1 Ag dyy 30 -0.332516 1 Ag dzz 34 0.115124 1 Ag dyy 36 -0.115124 1 Ag dzz Vector 12 Occ=2.000000D+00 E=-5.609446D-01 MO Center= 1.4D+00, 1.9D-09, -4.4D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.435605 2 O pz 59 0.404508 2 O pz 21 -0.390178 1 Ag dxz 51 0.297487 2 O pz 27 -0.205817 1 Ag dxz 15 0.082169 1 Ag pz 9 -0.064619 1 Ag pz 33 -0.057849 1 Ag dxz 63 0.041984 2 O pz 54 -0.034798 2 O py Vector 13 Occ=2.000000D+00 E=-5.609446D-01 MO Center= 1.4D+00, -2.6D-06, -2.1D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.435605 2 O py 58 0.404508 2 O py 20 -0.390178 1 Ag dxy 50 0.297487 2 O py 26 -0.205817 1 Ag dxy 14 0.082169 1 Ag py 8 -0.064619 1 Ag py 32 -0.057849 1 Ag dxy 62 0.041984 2 O py 55 0.034798 2 O pz Vector 14 Occ=0.000000D+00 E=-4.895288D-01 MO Center= 8.8D-01, 4.2D-06, 1.1D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.609533 1 Ag s 57 -0.343953 2 O px 53 -0.337833 2 O px 3 -0.282573 1 Ag s 19 -0.271634 1 Ag dxx 4 -0.231042 1 Ag s 49 -0.223569 2 O px 31 -0.182123 1 Ag dxx 2 0.178188 1 Ag s 22 0.163980 1 Ag dyy Vector 15 Occ=0.000000D+00 E=-3.535640D-01 MO Center= -5.9D-01, 9.2D-07, 2.3D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.047226 1 Ag s 3 -0.317848 1 Ag s 4 -0.304676 1 Ag s 13 -0.264001 1 Ag px 57 0.233651 2 O px 53 0.203495 2 O px 6 0.197276 1 Ag s 2 0.196163 1 Ag s 7 0.185155 1 Ag px 19 0.158526 1 Ag dxx Vector 16 Occ=0.000000D+00 E=-2.060682D-01 MO Center= -3.6D-01, 6.7D-07, -1.4D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.649295 1 Ag pz 18 0.543597 1 Ag pz 9 -0.248863 1 Ag pz 55 -0.107071 2 O pz 63 -0.107255 2 O pz 59 -0.106441 2 O pz 21 0.089675 1 Ag dxz 51 -0.071407 2 O pz 33 -0.062264 1 Ag dxz 14 -0.055180 1 Ag py Vector 17 Occ=0.000000D+00 E=-2.060682D-01 MO Center= -3.6D-01, -1.2D-06, 6.0D-09, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.649295 1 Ag py 17 0.543597 1 Ag py 8 -0.248863 1 Ag py 54 -0.107071 2 O py 62 -0.107255 2 O py 58 -0.106441 2 O py 20 0.089675 1 Ag dxy 50 -0.071407 2 O py 32 -0.062264 1 Ag dxy 15 0.055180 1 Ag pz Vector 18 Occ=0.000000D+00 E=-1.371588D-01 MO Center= 2.2D-01, -1.3D-06, -3.2D-07, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.082713 1 Ag px 6 0.765276 1 Ag s 60 -0.743403 2 O s 13 0.489067 1 Ag px 56 -0.224989 2 O s 52 -0.181920 2 O s 57 0.172689 2 O px 5 0.160330 1 Ag s 19 0.159089 1 Ag dxx 61 0.143468 2 O px Vector 19 Occ=0.000000D+00 E=-7.717852D-02 MO Center= -1.1D+00, 4.3D-06, 1.1D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.564951 1 Ag s 6 -2.130827 1 Ag s 31 -0.779963 1 Ag dxx 34 -0.765204 1 Ag dyy 36 -0.765204 1 Ag dzz 28 -0.431295 1 Ag dyy 30 -0.431295 1 Ag dzz 25 -0.394017 1 Ag dxx 3 -0.386618 1 Ag s 13 -0.297081 1 Ag px Vector 20 Occ=0.000000D+00 E=-1.061516D-03 MO Center= -1.6D-01, 1.5D-07, -2.4D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.360263 1 Ag pz 18 -1.277694 1 Ag pz 9 -0.251674 1 Ag pz 12 -0.147999 1 Ag pz 14 -0.112133 1 Ag py 17 0.105327 1 Ag py 33 -0.068877 1 Ag dxz 63 -0.051372 2 O pz 39 0.033407 1 Ag fxxz 44 0.033017 1 Ag fyyz Vector 21 Occ=0.000000D+00 E=-1.061514D-03 MO Center= -1.6D-01, -1.5D-06, -1.0D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.360263 1 Ag py 17 -1.277694 1 Ag py 8 -0.251674 1 Ag py 11 -0.147999 1 Ag py 15 0.112133 1 Ag pz 18 -0.105327 1 Ag pz 32 -0.068877 1 Ag dxy 62 -0.051372 2 O py 38 0.033407 1 Ag fxxy 43 0.033017 1 Ag fyyy Vector 22 Occ=0.000000D+00 E= 2.327244D-02 MO Center= 2.4D+00, -1.1D-05, -2.7D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.308465 2 O px 5 -0.679369 1 Ag s 31 0.670022 1 Ag dxx 56 -0.580714 2 O s 60 0.397422 2 O s 57 -0.361961 2 O px 34 0.335944 1 Ag dyy 36 0.335944 1 Ag dzz 28 0.232133 1 Ag dyy 30 0.232133 1 Ag dzz Vector 23 Occ=0.000000D+00 E= 3.322199D-02 MO Center= 1.3D+00, -1.2D-07, 1.8D-06, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 1.484319 2 O pz 18 -0.706111 1 Ag pz 59 -0.501514 2 O pz 33 0.231828 1 Ag dxz 21 -0.152201 1 Ag dxz 55 -0.130467 2 O pz 51 -0.124625 2 O pz 62 -0.122314 2 O py 27 -0.121642 1 Ag dxz 17 0.058186 1 Ag py Vector 24 Occ=0.000000D+00 E= 3.322199D-02 MO Center= 1.3D+00, 1.1D-05, 9.0D-07, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.484319 2 O py 17 -0.706111 1 Ag py 58 -0.501514 2 O py 32 0.231828 1 Ag dxy 20 -0.152201 1 Ag dxy 54 -0.130467 2 O py 50 -0.124625 2 O py 63 0.122314 2 O pz 26 -0.121642 1 Ag dxy 18 -0.058186 1 Ag pz Vector 25 Occ=0.000000D+00 E= 5.376182D-02 MO Center= 6.8D-02, -1.6D-06, -4.0D-07, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.539802 2 O s 56 -2.148148 2 O s 16 -1.905349 1 Ag px 6 -1.632253 1 Ag s 13 0.862734 1 Ag px 61 -0.486611 2 O px 57 0.231683 2 O px 73 0.205044 2 O dyy 75 0.205044 2 O dzz 7 -0.184412 1 Ag px Vector 26 Occ=0.000000D+00 E= 1.355782D-01 MO Center= 9.9D-01, 2.2D-07, 5.7D-08, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.942260 2 O s 61 -2.311841 2 O px 13 -1.865607 1 Ag px 56 -1.546156 2 O s 6 -0.931773 1 Ag s 34 -0.774359 1 Ag dyy 36 -0.774359 1 Ag dzz 5 -0.741512 1 Ag s 25 -0.336879 1 Ag dxx 52 0.226132 2 O s Vector 27 Occ=0.000000D+00 E= 1.513964D-01 MO Center= -2.2D-01, -8.0D-07, -2.0D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.980252 1 Ag dyz 29 -0.625608 1 Ag dyz 23 -0.494999 1 Ag dyz 74 0.036903 2 O dyz Vector 28 Occ=0.000000D+00 E= 1.513971D-01 MO Center= -2.2D-01, -8.0D-07, -2.0D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.990124 1 Ag dyy 36 -0.990124 1 Ag dzz 28 -0.312800 1 Ag dyy 30 0.312800 1 Ag dzz 22 -0.247503 1 Ag dyy 24 0.247503 1 Ag dzz Vector 29 Occ=0.000000D+00 E= 2.438667D-01 MO Center= 9.6D-02, -8.8D-08, -7.7D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.386048 1 Ag dxz 63 -0.832920 2 O pz 27 -0.628328 1 Ag dxz 21 -0.474516 1 Ag dxz 18 0.398016 1 Ag pz 15 0.231147 1 Ag pz 32 -0.194848 1 Ag dxy 59 -0.144544 2 O pz 62 0.068017 2 O py 26 0.051310 1 Ag dxy Vector 30 Occ=0.000000D+00 E= 2.438667D-01 MO Center= 9.6D-02, -4.1D-07, -4.9D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.386048 1 Ag dxy 62 -0.832920 2 O py 26 -0.628328 1 Ag dxy 20 -0.474516 1 Ag dxy 17 0.398016 1 Ag py 14 0.231147 1 Ag py 33 0.194848 1 Ag dxz 58 -0.144544 2 O py 63 -0.068017 2 O pz 27 -0.051310 1 Ag dxz Vector 31 Occ=0.000000D+00 E= 3.526846D-01 MO Center= 8.8D-02, -2.6D-07, -6.6D-08, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -4.229300 1 Ag dxx 5 4.128967 1 Ag s 60 4.149567 2 O s 13 -3.193753 1 Ag px 6 -1.873588 1 Ag s 56 1.463618 2 O s 61 -1.349109 2 O px 28 -1.225920 1 Ag dyy 30 -1.225920 1 Ag dzz 57 -1.221648 2 O px Vector 32 Occ=0.000000D+00 E= 5.697784D-01 MO Center= -1.7D-01, 7.0D-07, 1.8D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.472172 1 Ag s 60 -2.415132 2 O s 31 2.367460 1 Ag dxx 13 1.976535 1 Ag px 56 -1.458164 2 O s 61 1.314150 2 O px 5 1.067598 1 Ag s 2 -0.999262 1 Ag s 25 -0.978293 1 Ag dxx 34 0.942119 1 Ag dyy Vector 33 Occ=0.000000D+00 E= 7.626637D-01 MO Center= 1.8D+00, -4.4D-06, -1.1D-06, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.849177 2 O s 5 6.386169 1 Ag s 60 -3.849398 2 O s 52 -2.422754 2 O s 31 -1.712899 1 Ag dxx 34 -1.595891 1 Ag dyy 36 -1.595891 1 Ag dzz 73 -1.143180 2 O dyy 75 -1.143180 2 O dzz 70 -1.114967 2 O dxx Vector 34 Occ=0.000000D+00 E= 8.348768D-01 MO Center= 1.6D+00, -1.1D-07, 1.3D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.757488 2 O pz 63 -0.917365 2 O pz 55 -0.831081 2 O pz 33 -0.327458 1 Ag dxz 18 0.309240 1 Ag pz 51 -0.262410 2 O pz 15 -0.233000 1 Ag pz 21 -0.143602 1 Ag dxz 58 -0.140454 2 O py 39 0.129416 1 Ag fxxz Vector 35 Occ=0.000000D+00 E= 8.348768D-01 MO Center= 1.6D+00, 7.8D-06, 6.3D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.757488 2 O py 62 -0.917365 2 O py 54 -0.831081 2 O py 32 -0.327458 1 Ag dxy 17 0.309240 1 Ag py 50 -0.262410 2 O py 14 -0.233000 1 Ag py 20 -0.143602 1 Ag dxy 59 0.140454 2 O pz 38 0.129416 1 Ag fxxy Vector 36 Occ=0.000000D+00 E= 8.704905D-01 MO Center= 1.2D+00, -3.7D-06, -9.4D-07, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 32.820380 1 Ag s 34 -9.170802 1 Ag dyy 36 -9.170802 1 Ag dzz 31 -7.774527 1 Ag dxx 28 -4.201960 1 Ag dyy 30 -4.201960 1 Ag dzz 56 -3.998070 2 O s 25 -3.853067 1 Ag dxx 4 -3.352862 1 Ag s 57 2.296560 2 O px Vector 37 Occ=0.000000D+00 E= 1.018911D+00 MO Center= -2.0D-01, 6.9D-07, 1.8D-07, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 50.759124 1 Ag s 31 -14.740931 1 Ag dxx 34 -14.246067 1 Ag dyy 36 -14.246067 1 Ag dzz 25 -7.100771 1 Ag dxx 28 -6.922560 1 Ag dyy 30 -6.922560 1 Ag dzz 4 -3.774863 1 Ag s 6 -3.213978 1 Ag s 19 -2.423797 1 Ag dxx Vector 38 Occ=0.000000D+00 E= 1.208154D+00 MO Center= 5.7D-01, 2.6D-07, -1.5D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.872115 1 Ag pz 15 -1.311742 1 Ag pz 72 -1.079276 2 O dxz 9 -0.860503 1 Ag pz 33 -0.612966 1 Ag dxz 18 0.342030 1 Ag pz 27 0.318657 1 Ag dxz 63 0.283996 2 O pz 44 -0.256063 1 Ag fyyz 46 -0.256063 1 Ag fzzz Vector 39 Occ=0.000000D+00 E= 1.208154D+00 MO Center= 5.7D-01, -2.2D-07, 2.6D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.872115 1 Ag py 14 -1.311742 1 Ag py 71 -1.079276 2 O dxy 8 -0.860503 1 Ag py 32 -0.612966 1 Ag dxy 17 0.342030 1 Ag py 26 0.318657 1 Ag dxy 62 0.283996 2 O py 43 -0.256063 1 Ag fyyy 45 -0.256063 1 Ag fyzz Vector 40 Occ=0.000000D+00 E= 1.220064D+00 MO Center= 2.8D-01, -2.2D-07, -5.5D-08, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 55.527818 1 Ag s 34 -15.158793 1 Ag dyy 36 -15.158793 1 Ag dzz 31 -14.444584 1 Ag dxx 25 -7.073413 1 Ag dxx 28 -7.015737 1 Ag dyy 30 -7.015737 1 Ag dzz 4 -5.978144 1 Ag s 60 -3.491066 2 O s 6 -2.496361 1 Ag s Vector 41 Occ=0.000000D+00 E= 1.267763D+00 MO Center= 1.6D+00, -1.4D-07, -3.6D-08, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 1.731628 2 O dyz 35 -0.210003 1 Ag dyz 41 0.138021 1 Ag fxyz 23 0.058497 1 Ag dyz Vector 42 Occ=0.000000D+00 E= 1.267763D+00 MO Center= 1.6D+00, -1.4D-07, -3.6D-08, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.865814 2 O dyy 75 -0.865814 2 O dzz 34 -0.105001 1 Ag dyy 36 0.105001 1 Ag dzz 40 0.069010 1 Ag fxyy 42 -0.069010 1 Ag fxzz 22 0.029249 1 Ag dyy 24 -0.029249 1 Ag dzz Vector 43 Occ=0.000000D+00 E= 1.303699D+00 MO Center= 6.1D-01, 4.3D-07, 7.7D-08, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.449347 1 Ag pz 72 1.311895 2 O dxz 9 -0.730575 1 Ag pz 33 0.724775 1 Ag dxz 15 -0.674753 1 Ag pz 27 -0.603723 1 Ag dxz 39 -0.449151 1 Ag fxxz 21 0.415089 1 Ag dxz 18 0.358640 1 Ag pz 63 -0.253544 2 O pz Vector 44 Occ=0.000000D+00 E= 1.303699D+00 MO Center= 6.1D-01, 2.5D-07, 9.3D-08, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.449347 1 Ag py 71 1.311895 2 O dxy 8 -0.730575 1 Ag py 32 0.724775 1 Ag dxy 14 -0.674753 1 Ag py 26 -0.603723 1 Ag dxy 38 -0.449151 1 Ag fxxy 20 0.415089 1 Ag dxy 17 0.358640 1 Ag py 62 -0.253544 2 O py Vector 45 Occ=0.000000D+00 E= 1.627358D+00 MO Center= -1.5D-01, 1.3D-07, 3.3D-08, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.959509 1 Ag s 31 -2.173061 1 Ag dxx 28 -1.495538 1 Ag dyy 30 -1.495538 1 Ag dzz 10 -1.418742 1 Ag px 19 -1.240422 1 Ag dxx 34 -1.238181 1 Ag dyy 36 -1.238181 1 Ag dzz 57 -0.644446 2 O px 13 0.611364 1 Ag px Vector 46 Occ=0.000000D+00 E= 1.714992D+00 MO Center= -2.3D-01, -4.3D-07, -1.1D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.735098 1 Ag dyz 23 -1.887027 1 Ag dyz 35 -1.266268 1 Ag dyz 74 0.066067 2 O dyz Vector 47 Occ=0.000000D+00 E= 1.715000D+00 MO Center= -2.3D-01, -4.3D-07, -1.1D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.367550 1 Ag dyy 30 -1.367550 1 Ag dzz 22 -0.943512 1 Ag dyy 24 0.943512 1 Ag dzz 34 -0.633137 1 Ag dyy 36 0.633137 1 Ag dzz 73 0.033034 2 O dyy 75 -0.033034 2 O dzz Vector 48 Occ=0.000000D+00 E= 1.807194D+00 MO Center= -8.5D-02, -9.0D-08, -7.7D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.751830 1 Ag dxz 21 -1.825423 1 Ag dxz 33 -1.351184 1 Ag dxz 72 0.469312 2 O dxz 39 -0.296984 1 Ag fxxz 63 0.288716 2 O pz 26 -0.229983 1 Ag dxy 20 0.152559 1 Ag dxy 12 0.142747 1 Ag pz 18 -0.125420 1 Ag pz Vector 49 Occ=0.000000D+00 E= 1.807194D+00 MO Center= -8.5D-02, -4.1D-07, -5.0D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.751830 1 Ag dxy 20 -1.825423 1 Ag dxy 32 -1.351184 1 Ag dxy 71 0.469312 2 O dxy 38 -0.296984 1 Ag fxxy 62 0.288716 2 O py 27 0.229983 1 Ag dxz 21 -0.152559 1 Ag dxz 11 0.142747 1 Ag py 17 -0.125420 1 Ag py Vector 50 Occ=0.000000D+00 E= 2.076586D+00 MO Center= 5.6D-02, -2.4D-07, -6.2D-08, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 9.989607 1 Ag s 34 -2.898149 1 Ag dyy 36 -2.898149 1 Ag dzz 25 -2.500791 1 Ag dxx 4 -1.893549 1 Ag s 60 -1.634668 2 O s 31 -1.482872 1 Ag dxx 13 1.331183 1 Ag px 10 -1.289587 1 Ag px 40 -0.862615 1 Ag fxyy Vector 51 Occ=0.000000D+00 E= 2.211807D+00 MO Center= -2.2D-01, -5.9D-09, -1.5D-09, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.870534 1 Ag fxyz 74 -0.072315 2 O dyz Vector 52 Occ=0.000000D+00 E= 2.211808D+00 MO Center= -2.2D-01, -5.9D-09, -1.5D-09, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.935267 1 Ag fxyy 42 -1.935267 1 Ag fxzz 73 -0.036157 2 O dyy 75 0.036157 2 O dzz Vector 53 Occ=0.000000D+00 E= 2.216537D+00 MO Center= -2.3D-01, -9.5D-08, -2.4D-08, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.677022 1 Ag fyyz 45 -1.677074 1 Ag fyzz 43 0.559029 1 Ag fyyy 46 -0.559012 1 Ag fzzz Vector 54 Occ=0.000000D+00 E= 2.216537D+00 MO Center= -2.3D-01, -9.5D-08, -2.4D-08, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.677074 1 Ag fyyz 45 1.677022 1 Ag fyzz 43 -0.559012 1 Ag fyyy 46 -0.559029 1 Ag fzzz Vector 55 Occ=0.000000D+00 E= 2.270074D+00 MO Center= -1.2D-01, -4.7D-08, -2.2D-08, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.401223 1 Ag fxxz 44 -0.590262 1 Ag fyyz 46 -0.590240 1 Ag fzzz 72 0.417185 2 O dxz 27 0.211545 1 Ag dxz 59 -0.201867 2 O pz 38 -0.184118 1 Ag fxxy 21 -0.146817 1 Ag dxz 33 0.098759 1 Ag dxz 15 0.083694 1 Ag pz Vector 56 Occ=0.000000D+00 E= 2.270074D+00 MO Center= -1.2D-01, -1.0D-07, -1.6D-08, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.401223 1 Ag fxxy 43 -0.590240 1 Ag fyyy 45 -0.590262 1 Ag fyzz 71 0.417185 2 O dxy 26 0.211545 1 Ag dxy 58 -0.201867 2 O py 39 0.184118 1 Ag fxxz 20 -0.146817 1 Ag dxy 32 0.098759 1 Ag dxy 14 0.083694 1 Ag py Vector 57 Occ=0.000000D+00 E= 2.581634D+00 MO Center= 7.9D-01, -8.6D-08, -2.2D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.003964 2 O s 4 -4.172186 1 Ag s 5 -2.028685 1 Ag s 73 -1.858558 2 O dyy 75 -1.858558 2 O dzz 57 -1.429210 2 O px 19 1.354948 1 Ag dxx 3 1.283054 1 Ag s 52 -1.149612 2 O s 13 -0.975136 1 Ag px Vector 58 Occ=0.000000D+00 E= 2.837572D+00 MO Center= 1.1D+00, -6.5D-08, -1.6D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.267331 1 Ag s 5 5.734555 1 Ag s 56 5.586533 2 O s 60 -2.267163 2 O s 3 -2.152305 1 Ag s 70 -2.009866 2 O dxx 19 -1.974279 1 Ag dxx 73 -1.795118 2 O dyy 75 -1.795118 2 O dzz 22 -1.745665 1 Ag dyy Vector 59 Occ=0.000000D+00 E= 3.001291D+00 MO Center= -8.3D-02, 8.0D-08, 2.1D-08, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 13.918310 1 Ag s 4 13.052443 1 Ag s 25 -4.506622 1 Ag dxx 3 -4.397589 1 Ag s 22 -4.085654 1 Ag dyy 24 -4.085654 1 Ag dzz 19 -3.635427 1 Ag dxx 28 -3.464186 1 Ag dyy 30 -3.464186 1 Ag dzz 34 -3.282754 1 Ag dyy Vector 60 Occ=0.000000D+00 E= 4.742284D+00 MO Center= 1.6D+00, -3.4D-09, 1.2D-07, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.538816 2 O pz 51 -1.270748 2 O pz 59 -0.926296 2 O pz 63 0.379415 2 O pz 54 -0.108452 2 O py 18 -0.103512 1 Ag pz 44 -0.091361 1 Ag fyyz 46 -0.091361 1 Ag fzzz 50 0.089559 2 O py 12 0.071904 1 Ag pz Vector 61 Occ=0.000000D+00 E= 4.742284D+00 MO Center= 1.6D+00, 6.9D-07, 4.9D-08, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.538816 2 O py 50 -1.270748 2 O py 58 -0.926296 2 O py 62 0.379415 2 O py 55 0.108452 2 O pz 17 -0.103512 1 Ag py 43 -0.091361 1 Ag fyyy 45 -0.091361 1 Ag fyzz 51 -0.089559 2 O pz 11 0.071904 1 Ag py Vector 62 Occ=0.000000D+00 E= 4.800580D+00 MO Center= 1.5D+00, -5.8D-07, -1.5D-07, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.145383 1 Ag s 31 -1.692436 1 Ag dxx 53 1.578131 2 O px 56 1.394630 2 O s 57 -1.368577 2 O px 4 -1.282893 1 Ag s 49 -1.235882 2 O px 34 -1.120999 1 Ag dyy 36 -1.120999 1 Ag dzz 10 -0.608234 1 Ag px Vector 63 Occ=0.000000D+00 E= 5.290606D+00 MO Center= -2.2D-01, -3.2D-09, -1.5D-08, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -2.203404 1 Ag fxxz 44 -2.206108 1 Ag fyyz 46 -2.206107 1 Ag fzzz 12 2.067922 1 Ag pz 9 1.666256 1 Ag pz 15 -0.707947 1 Ag pz 18 0.214564 1 Ag pz 38 0.156456 1 Ag fxxy 43 0.156648 1 Ag fyyy 45 0.156648 1 Ag fyzz Vector 64 Occ=0.000000D+00 E= 5.290606D+00 MO Center= -2.2D-01, -8.1D-08, -6.5D-09, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -2.203404 1 Ag fxxy 43 -2.206107 1 Ag fyyy 45 -2.206108 1 Ag fyzz 11 2.067922 1 Ag py 8 1.666256 1 Ag py 14 -0.707947 1 Ag py 17 0.214564 1 Ag py 39 -0.156456 1 Ag fxxz 44 -0.156648 1 Ag fyyz 46 -0.156648 1 Ag fzzz Vector 65 Occ=0.000000D+00 E= 5.659159D+00 MO Center= 1.6D-02, -8.3D-08, -2.1D-08, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.247722 1 Ag s 10 -2.584381 1 Ag px 40 2.348743 1 Ag fxyy 42 2.348743 1 Ag fxzz 37 2.186489 1 Ag fxxx 7 -1.466118 1 Ag px 13 1.409322 1 Ag px 25 -1.290164 1 Ag dxx 34 -1.277521 1 Ag dyy 36 -1.277521 1 Ag dzz Vector 66 Occ=0.000000D+00 E= 6.487821D+00 MO Center= 1.6D+00, 1.8D-07, 4.6D-08, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.949639 2 O dyz 74 -0.910159 2 O dyz 35 0.076392 1 Ag dyz 41 0.036004 1 Ag fxyz 29 -0.027286 1 Ag dyz Vector 67 Occ=0.000000D+00 E= 6.487823D+00 MO Center= 1.6D+00, 1.8D-07, 4.6D-08, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.974820 2 O dyy 69 -0.974820 2 O dzz 73 -0.455079 2 O dyy 75 0.455079 2 O dzz 34 0.038196 1 Ag dyy 36 -0.038196 1 Ag dzz Vector 68 Occ=0.000000D+00 E= 6.527992D+00 MO Center= 1.6D+00, -1.6D-07, -3.1D-08, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.956344 2 O dxz 72 -1.001005 2 O dxz 33 -0.161718 1 Ag dxz 65 -0.156542 2 O dxy 44 0.124557 1 Ag fyyz 46 0.124557 1 Ag fzzz 27 -0.111444 1 Ag dxz 12 -0.107423 1 Ag pz 71 0.080098 2 O dxy 59 0.066141 2 O pz Vector 69 Occ=0.000000D+00 E= 6.527992D+00 MO Center= 1.6D+00, -1.1D-07, -3.6D-08, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.956344 2 O dxy 71 -1.001005 2 O dxy 32 -0.161718 1 Ag dxy 66 0.156542 2 O dxz 43 0.124557 1 Ag fyyy 45 0.124557 1 Ag fyzz 26 -0.111444 1 Ag dxy 11 -0.107423 1 Ag py 72 -0.080098 2 O dxz 58 0.066141 2 O py Vector 70 Occ=0.000000D+00 E= 6.893693D+00 MO Center= 1.6D+00, -2.3D-08, -5.9D-09, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.330572 2 O s 64 -1.174360 2 O dxx 4 0.862549 1 Ag s 10 -0.847399 1 Ag px 57 -0.786498 2 O px 70 0.658016 2 O dxx 73 -0.656701 2 O dyy 75 -0.656701 2 O dzz 25 -0.589561 1 Ag dxx 67 0.573952 2 O dyy Vector 71 Occ=0.000000D+00 E= 9.208682D+00 MO Center= -3.0D-01, -2.5D-09, -5.0D-10, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.949178 1 Ag s 19 -13.801516 1 Ag dxx 22 -13.868778 1 Ag dyy 24 -13.868778 1 Ag dzz 2 -11.810521 1 Ag s 5 10.323200 1 Ag s 25 -4.130470 1 Ag dxx 28 -3.936843 1 Ag dyy 30 -3.936843 1 Ag dzz 3 3.791515 1 Ag s Vector 72 Occ=0.000000D+00 E= 1.723005D+01 MO Center= 1.6D+00, -5.1D-10, -1.3D-10, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 7.984261 2 O s 56 5.042500 2 O s 64 -3.286181 2 O dxx 67 -3.292383 2 O dyy 69 -3.292383 2 O dzz 70 -2.489076 2 O dxx 73 -2.484402 2 O dyy 75 -2.484402 2 O dzz 48 -1.985377 2 O s 60 -1.265919 2 O s Vector 73 Occ=0.000000D+00 E= 4.595950D+01 MO Center= -2.4D-01, 1.5D-11, 5.6D-12, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 20.026977 1 Ag s 2 -12.130193 1 Ag s 19 -9.309306 1 Ag dxx 22 -9.337504 1 Ag dyy 24 -9.337504 1 Ag dzz 5 7.002214 1 Ag s 3 5.658387 1 Ag s 1 3.999336 1 Ag s 25 -2.472878 1 Ag dxx 28 -2.382981 1 Ag dyy Vector 74 Occ=0.000000D+00 E= 6.557025D+01 MO Center= 1.6D+00, 4.8D-11, 1.2D-11, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.355732 2 O s 56 4.755079 2 O s 48 -4.224456 2 O s 47 2.688445 2 O s 64 -2.226031 2 O dxx 67 -2.227027 2 O dyy 69 -2.227027 2 O dzz 70 -2.127570 2 O dxx 73 -2.126139 2 O dyy 75 -2.126139 2 O dzz Vector 75 Occ=0.000000D+00 E= 1.146001D+02 MO Center= -2.3D-01, 3.5D-12, 9.3D-13, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.306997 1 Ag s 2 -5.338842 1 Ag s 19 -3.449607 1 Ag dxx 22 -3.459049 1 Ag dyy 24 -3.459049 1 Ag dzz 1 3.192367 1 Ag s 5 2.445838 1 Ag s 3 2.340752 1 Ag s 25 -0.877227 1 Ag dxx 28 -0.846883 1 Ag dyy center of mass -------------- x = 0.03117410 y = 0.00000000 z = -0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 172.200457503839 0.000000000000 0.000000000000 0.000000000000 172.200457503839 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -13.000000 -13.000000 27.000000 1 1 0 0 -1.285074 -8.954506 -8.954506 16.623939 1 0 1 0 0.000007 0.000004 0.000004 0.000000 1 0 0 1 0.000002 0.000001 0.000001 -0.000000 2 2 0 0 -14.842870 -47.377336 -47.377336 79.911802 2 1 1 0 -0.000044 -0.000022 -0.000022 0.000000 2 1 0 1 -0.000011 -0.000006 -0.000006 -0.000000 2 0 2 0 -14.969807 -7.484903 -7.484903 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -14.969807 -7.484903 -7.484903 0.000000 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 26 Alpha electrons : 13 Beta electrons : 13 Charge : 1 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: 75 number of shells: 25 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. --- ---------- --------- --------- --------- Ag 1.60 123 9.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 172 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 charge = 1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Ag -0.426686 0.000000 -0.000000 -0.001733 0.000000 0.000000 2 O 3.091372 0.000000 -0.000000 0.001733 -0.000000 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 0.23 | ---------------------------------------- | WALL | 0.02 | 0.27 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -221.61058314 -3.3D-03 0.00173 0.00173 0.06923 0.11992 25.3 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.86168 0.00173 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Ag Def2-TZVP 14 46 6s4p3d1f O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 26 Alpha electrons : 13 Beta electrons : 13 Charge : 1 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: 75 number of shells: 25 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. --- ---------- --------- --------- --------- Ag 1.60 123 9.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 172 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Time after variat. SCF: 26.5 Time prior to 1st pass: 26.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62241934 Stack Space remaining (MW): 62.26 62258708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -221.6105591616 -2.65D+02 3.48D-04 7.67D-04 27.0 d= 0,ls=0.0,diis 2 -221.6105559175 3.24D-06 2.90D-04 3.47D-04 27.4 d= 0,ls=0.0,diis 3 -221.6105194219 3.65D-05 1.75D-04 7.44D-04 27.9 d= 0,ls=0.0,diis 4 -221.6105883726 -6.90D-05 1.28D-05 1.96D-06 28.3 d= 0,ls=0.0,diis 5 -221.6105885018 -1.29D-07 2.35D-06 5.61D-08 28.8 Total DFT energy = -221.610588501815 One electron energy = -442.305721279097 Coulomb energy = 199.533779698969 Exchange-Corr. energy = -22.296674506317 Nuclear repulsion energy = 43.458027584630 Numeric. integr. density = 25.999994438528 Total iterative time = 2.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.951607D+01 MO Center= 1.6D+00, -3.6D-09, -9.2D-10, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.552694 2 O s 48 0.465045 2 O s Vector 2 Occ=2.000000D+00 E=-4.165203D+00 MO Center= -2.2D-01, 2.9D-07, 7.5D-08, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.928127 1 Ag s 2 -0.717160 1 Ag s 4 0.416493 1 Ag s 1 0.198117 1 Ag s Vector 3 Occ=2.000000D+00 E=-2.763532D+00 MO Center= -2.2D-01, 1.7D-07, 4.3D-08, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.880435 1 Ag px 10 0.157401 1 Ag px Vector 4 Occ=2.000000D+00 E=-2.744356D+00 MO Center= -2.2D-01, 1.2D-07, 7.3D-08, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.800698 1 Ag pz 8 -0.369231 1 Ag py 12 0.142482 1 Ag pz 11 -0.065704 1 Ag py Vector 5 Occ=2.000000D+00 E=-2.744356D+00 MO Center= -2.2D-01, -6.2D-08, -5.8D-08, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.800698 1 Ag py 9 0.369231 1 Ag pz 11 0.142482 1 Ag py 12 0.065704 1 Ag pz Vector 6 Occ=2.000000D+00 E=-1.198021D+00 MO Center= 1.5D+00, -4.2D-07, -1.1D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.589001 2 O s 56 0.424129 2 O s 48 -0.193790 2 O s 47 -0.125713 2 O s 19 0.093184 1 Ag dxx 7 -0.089663 1 Ag px 25 0.073453 1 Ag dxx 3 -0.072891 1 Ag s 57 -0.064945 2 O px 70 0.046858 2 O dxx Vector 7 Occ=2.000000D+00 E=-7.447496D-01 MO Center= -6.9D-02, 8.0D-07, -1.4D-06, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.995901 1 Ag dxz 27 0.582428 1 Ag dxz 20 -0.429266 1 Ag dxy 26 -0.251045 1 Ag dxy 33 0.198932 1 Ag dxz 55 0.105690 2 O pz 32 -0.085746 1 Ag dxy 59 0.084575 2 O pz 51 0.070692 2 O pz 54 -0.045556 2 O py Vector 8 Occ=2.000000D+00 E=-7.447496D-01 MO Center= -6.9D-02, 9.1D-06, 3.9D-06, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.995901 1 Ag dxy 26 0.582428 1 Ag dxy 21 0.429266 1 Ag dxz 27 0.251045 1 Ag dxz 32 0.198932 1 Ag dxy 54 0.105690 2 O py 33 0.085746 1 Ag dxz 58 0.084575 2 O py 50 0.070692 2 O py 55 0.045556 2 O pz Vector 9 Occ=2.000000D+00 E=-7.437633D-01 MO Center= 2.8D-01, -9.1D-06, -2.3D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.573252 1 Ag dxx 25 0.352460 1 Ag dxx 22 -0.281643 1 Ag dyy 24 -0.281643 1 Ag dzz 53 -0.195729 2 O px 28 -0.160611 1 Ag dyy 30 -0.160611 1 Ag dzz 52 -0.156430 2 O s 56 -0.145885 2 O s 57 -0.144450 2 O px Vector 10 Occ=2.000000D+00 E=-7.189445D-01 MO Center= -2.2D-01, 9.7D-08, 2.4D-08, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.144633 1 Ag dyz 29 0.664999 1 Ag dyz 35 0.229826 1 Ag dyz Vector 11 Occ=2.000000D+00 E=-7.189444D-01 MO Center= -2.2D-01, 9.7D-08, 2.4D-08, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.572317 1 Ag dyy 24 -0.572317 1 Ag dzz 28 0.332498 1 Ag dyy 30 -0.332498 1 Ag dzz 34 0.114914 1 Ag dyy 36 -0.114914 1 Ag dzz Vector 12 Occ=2.000000D+00 E=-5.607606D-01 MO Center= 1.4D+00, -6.7D-07, 1.1D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 -0.381223 2 O pz 59 -0.354588 2 O pz 21 0.347090 1 Ag dxz 51 -0.260282 2 O pz 54 0.212210 2 O py 58 0.197383 2 O py 20 -0.193210 1 Ag dxy 27 0.182832 1 Ag dxz 50 0.144887 2 O py 26 -0.101774 1 Ag dxy Vector 13 Occ=2.000000D+00 E=-5.607606D-01 MO Center= 1.4D+00, -4.2D-06, -2.3D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 -0.381223 2 O py 58 -0.354588 2 O py 20 0.347090 1 Ag dxy 50 -0.260282 2 O py 55 -0.212210 2 O pz 59 -0.197383 2 O pz 21 0.193210 1 Ag dxz 26 0.182832 1 Ag dxy 51 -0.144887 2 O pz 27 0.101774 1 Ag dxz Vector 14 Occ=0.000000D+00 E=-4.891525D-01 MO Center= 8.7D-01, 7.9D-06, 2.0D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.609709 1 Ag s 57 -0.343253 2 O px 53 -0.336511 2 O px 3 -0.285720 1 Ag s 19 -0.272700 1 Ag dxx 4 -0.231530 1 Ag s 49 -0.222587 2 O px 31 -0.183379 1 Ag dxx 2 0.179849 1 Ag s 22 0.164493 1 Ag dyy Vector 15 Occ=0.000000D+00 E=-3.532494D-01 MO Center= -5.9D-01, 1.7D-06, 4.3D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.046445 1 Ag s 3 -0.314727 1 Ag s 4 -0.304216 1 Ag s 13 -0.265454 1 Ag px 57 0.235461 2 O px 53 0.204300 2 O px 6 0.197621 1 Ag s 2 0.194557 1 Ag s 7 0.188007 1 Ag px 19 0.160703 1 Ag dxx Vector 16 Occ=0.000000D+00 E=-2.060072D-01 MO Center= -3.6D-01, 7.9D-07, 1.0D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.574437 1 Ag pz 18 0.481471 1 Ag pz 14 -0.308648 1 Ag py 17 -0.258697 1 Ag py 9 -0.219766 1 Ag pz 8 0.118081 1 Ag py 63 -0.096321 2 O pz 55 -0.095492 2 O pz 59 -0.095290 2 O pz 21 0.081139 1 Ag dxz Vector 17 Occ=0.000000D+00 E=-2.060072D-01 MO Center= -3.6D-01, -1.8D-06, -1.3D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.574437 1 Ag py 17 0.481471 1 Ag py 15 0.308648 1 Ag pz 18 0.258697 1 Ag pz 8 -0.219766 1 Ag py 9 -0.118081 1 Ag pz 62 -0.096321 2 O py 54 -0.095492 2 O py 58 -0.095290 2 O py 20 0.081139 1 Ag dxy Vector 18 Occ=0.000000D+00 E=-1.366502D-01 MO Center= 2.4D-01, -2.3D-06, -5.8D-07, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.086691 1 Ag px 6 0.779022 1 Ag s 60 -0.753747 2 O s 13 0.488188 1 Ag px 56 -0.226427 2 O s 52 -0.182391 2 O s 57 0.172669 2 O px 19 0.160526 1 Ag dxx 5 0.153946 1 Ag s 61 0.142976 2 O px Vector 19 Occ=0.000000D+00 E=-7.716879D-02 MO Center= -1.1D+00, 8.0D-06, 2.0D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.562958 1 Ag s 6 -2.125194 1 Ag s 31 -0.778881 1 Ag dxx 34 -0.765775 1 Ag dyy 36 -0.765775 1 Ag dzz 28 -0.431397 1 Ag dyy 30 -0.431397 1 Ag dzz 25 -0.393321 1 Ag dxx 3 -0.386018 1 Ag s 16 0.308675 1 Ag px Vector 20 Occ=0.000000D+00 E=-1.210128D-03 MO Center= -1.6D-01, -4.5D-09, 5.9D-07, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.238213 1 Ag pz 18 -1.162232 1 Ag pz 14 -0.574489 1 Ag py 17 0.539237 1 Ag py 9 -0.229145 1 Ag pz 12 -0.134428 1 Ag pz 8 0.106316 1 Ag py 33 -0.064855 1 Ag dxz 11 0.062370 1 Ag py 63 -0.047680 2 O pz Vector 21 Occ=0.000000D+00 E=-1.210128D-03 MO Center= -1.6D-01, -2.6D-06, -1.2D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.238213 1 Ag py 17 -1.162232 1 Ag py 15 0.574489 1 Ag pz 18 -0.539237 1 Ag pz 8 -0.229145 1 Ag py 11 -0.134428 1 Ag py 9 -0.106316 1 Ag pz 32 -0.064855 1 Ag dxy 12 -0.062370 1 Ag pz 62 -0.047680 2 O py Vector 22 Occ=0.000000D+00 E= 2.365241D-02 MO Center= 2.4D+00, -2.0D-05, -5.0D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.325005 2 O px 5 -0.702038 1 Ag s 31 0.682661 1 Ag dxx 56 -0.580525 2 O s 60 0.381349 2 O s 57 -0.361718 2 O px 34 0.347648 1 Ag dyy 36 0.347648 1 Ag dzz 28 0.237896 1 Ag dyy 30 0.237896 1 Ag dzz Vector 23 Occ=0.000000D+00 E= 3.320860D-02 MO Center= 1.3D+00, 2.1D-06, -4.0D-06, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 1.331798 2 O pz 62 -0.675029 2 O py 18 -0.635540 1 Ag pz 59 -0.449691 2 O pz 17 0.322127 1 Ag py 58 0.227928 2 O py 33 0.207586 1 Ag dxz 21 -0.135136 1 Ag dxz 55 -0.116612 2 O pz 51 -0.111407 2 O pz Vector 24 Occ=0.000000D+00 E= 3.320860D-02 MO Center= 1.3D+00, 1.8D-05, 9.1D-06, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.331798 2 O py 63 0.675029 2 O pz 17 -0.635540 1 Ag py 58 -0.449691 2 O py 18 -0.322127 1 Ag pz 59 -0.227928 2 O pz 32 0.207586 1 Ag dxy 20 -0.135136 1 Ag dxy 54 -0.116612 2 O py 50 -0.111407 2 O py Vector 25 Occ=0.000000D+00 E= 5.451779D-02 MO Center= 8.8D-02, -2.9D-06, -7.3D-07, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.578428 2 O s 56 -2.166628 2 O s 16 -1.904539 1 Ag px 6 -1.647832 1 Ag s 13 0.852538 1 Ag px 61 -0.503361 2 O px 57 0.233254 2 O px 73 0.206551 2 O dyy 75 0.206551 2 O dzz 7 -0.181860 1 Ag px Vector 26 Occ=0.000000D+00 E= 1.365240D-01 MO Center= 9.7D-01, 4.2D-07, 1.1D-07, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.949572 2 O s 61 -2.313304 2 O px 13 -1.876883 1 Ag px 56 -1.526939 2 O s 6 -0.918302 1 Ag s 5 -0.780872 1 Ag s 34 -0.779856 1 Ag dyy 36 -0.779856 1 Ag dzz 25 -0.338504 1 Ag dxx 52 0.224678 2 O s Vector 27 Occ=0.000000D+00 E= 1.510450D-01 MO Center= -2.1D-01, -1.5D-06, -3.7D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.980075 1 Ag dyz 29 -0.625074 1 Ag dyz 23 -0.494978 1 Ag dyz 74 0.036869 2 O dyz Vector 28 Occ=0.000000D+00 E= 1.510460D-01 MO Center= -2.1D-01, -1.5D-06, -3.7D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.990035 1 Ag dyy 36 -0.990035 1 Ag dzz 28 -0.312534 1 Ag dyy 30 0.312534 1 Ag dzz 22 -0.247492 1 Ag dyy 24 0.247492 1 Ag dzz Vector 29 Occ=0.000000D+00 E= 2.443714D-01 MO Center= 1.0D-01, -2.1D-07, 5.4D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.186979 1 Ag dxz 32 -0.993538 1 Ag dxy 63 -0.764370 2 O pz 27 -0.573778 1 Ag dxz 21 -0.432831 1 Ag dxz 18 0.364247 1 Ag pz 62 0.347251 2 O py 26 0.260666 1 Ag dxy 15 0.218833 1 Ag pz 20 0.196634 1 Ag dxy Vector 30 Occ=0.000000D+00 E= 2.443714D-01 MO Center= 1.0D-01, -7.1D-07, -2.9D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.186979 1 Ag dxy 33 0.993538 1 Ag dxz 62 -0.764370 2 O py 26 -0.573778 1 Ag dxy 20 -0.432831 1 Ag dxy 17 0.364247 1 Ag py 63 -0.347251 2 O pz 27 -0.260666 1 Ag dxz 14 0.218833 1 Ag py 21 -0.196634 1 Ag dxz Vector 31 Occ=0.000000D+00 E= 3.527009D-01 MO Center= 9.7D-02, -5.0D-07, -1.3D-07, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -4.259301 1 Ag dxx 60 4.230404 2 O s 5 4.054758 1 Ag s 13 -3.269958 1 Ag px 6 -1.879404 1 Ag s 56 1.520417 2 O s 61 -1.380168 2 O px 57 -1.241082 2 O px 28 -1.225753 1 Ag dyy 30 -1.225753 1 Ag dzz Vector 32 Occ=0.000000D+00 E= 5.697277D-01 MO Center= -1.6D-01, 1.3D-06, 3.3D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.480101 1 Ag s 60 -2.451602 2 O s 31 2.387784 1 Ag dxx 13 1.992018 1 Ag px 56 -1.473267 2 O s 61 1.331075 2 O px 5 1.033559 1 Ag s 2 -0.997650 1 Ag s 25 -0.965469 1 Ag dxx 34 0.966884 1 Ag dyy Vector 33 Occ=0.000000D+00 E= 7.637684D-01 MO Center= 1.8D+00, -8.1D-06, -2.1D-06, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.866091 2 O s 5 6.334875 1 Ag s 60 -3.867968 2 O s 52 -2.425457 2 O s 31 -1.700428 1 Ag dxx 34 -1.577353 1 Ag dyy 36 -1.577353 1 Ag dzz 73 -1.144247 2 O dyy 75 -1.144247 2 O dzz 70 -1.117849 2 O dxx Vector 34 Occ=0.000000D+00 E= 8.351551D-01 MO Center= 1.6D+00, 1.4D-05, -2.3D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.765268 2 O py 62 -0.921091 2 O py 54 -0.834000 2 O py 32 -0.329556 1 Ag dxy 17 0.312817 1 Ag py 50 -0.263276 2 O py 14 -0.237829 1 Ag py 20 -0.144389 1 Ag dxy 38 0.130679 1 Ag fxxy 11 0.103783 1 Ag py Vector 35 Occ=0.000000D+00 E= 8.351551D-01 MO Center= 1.6D+00, 5.8D-08, 3.9D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.765268 2 O pz 63 -0.921091 2 O pz 55 -0.834000 2 O pz 33 -0.329556 1 Ag dxz 18 0.312817 1 Ag pz 51 -0.263276 2 O pz 15 -0.237829 1 Ag pz 21 -0.144389 1 Ag dxz 39 0.130679 1 Ag fxxz 12 0.103783 1 Ag pz Vector 36 Occ=0.000000D+00 E= 8.693113D-01 MO Center= 1.2D+00, -7.1D-06, -1.8D-06, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 33.240569 1 Ag s 34 -9.273937 1 Ag dyy 36 -9.273937 1 Ag dzz 31 -7.851588 1 Ag dxx 28 -4.256337 1 Ag dyy 30 -4.256337 1 Ag dzz 56 -4.062913 2 O s 25 -3.899595 1 Ag dxx 4 -3.357125 1 Ag s 57 2.314058 2 O px Vector 37 Occ=0.000000D+00 E= 1.021436D+00 MO Center= -2.0D-01, 1.3D-06, 3.3D-07, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 50.512431 1 Ag s 31 -14.677731 1 Ag dxx 34 -14.181677 1 Ag dyy 36 -14.181677 1 Ag dzz 25 -7.089931 1 Ag dxx 28 -6.886523 1 Ag dyy 30 -6.886523 1 Ag dzz 4 -3.751377 1 Ag s 6 -3.187474 1 Ag s 19 -2.405989 1 Ag dxx Vector 38 Occ=0.000000D+00 E= 1.204414D+00 MO Center= 5.9D-01, 3.7D-07, 3.1D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.658541 1 Ag pz 15 -1.169002 1 Ag pz 72 -0.980775 2 O dxz 11 -0.832904 1 Ag py 9 -0.762196 1 Ag pz 14 0.587062 1 Ag py 33 -0.558737 1 Ag dxz 71 0.492536 2 O dxy 8 0.382768 1 Ag py 18 0.300651 1 Ag pz Vector 39 Occ=0.000000D+00 E= 1.204414D+00 MO Center= 5.9D-01, -3.9D-07, -3.1D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.658541 1 Ag py 14 -1.169002 1 Ag py 71 -0.980775 2 O dxy 12 0.832904 1 Ag pz 8 -0.762196 1 Ag py 15 -0.587062 1 Ag pz 32 -0.558737 1 Ag dxy 72 -0.492536 2 O dxz 9 -0.382768 1 Ag pz 17 0.300651 1 Ag py Vector 40 Occ=0.000000D+00 E= 1.221076D+00 MO Center= 2.7D-01, -3.6D-07, -9.0D-08, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 55.518564 1 Ag s 34 -15.143488 1 Ag dyy 36 -15.143488 1 Ag dzz 31 -14.451085 1 Ag dxx 25 -7.048637 1 Ag dxx 28 -7.015022 1 Ag dyy 30 -7.015022 1 Ag dzz 4 -6.000944 1 Ag s 60 -3.504283 2 O s 6 -2.496259 1 Ag s Vector 41 Occ=0.000000D+00 E= 1.267275D+00 MO Center= 1.6D+00, -2.6D-07, -6.7D-08, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 1.731921 2 O dyz 35 -0.215450 1 Ag dyz 41 0.144491 1 Ag fxyz 23 0.054775 1 Ag dyz Vector 42 Occ=0.000000D+00 E= 1.267275D+00 MO Center= 1.6D+00, -2.6D-07, -6.7D-08, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.865960 2 O dyy 75 -0.865960 2 O dzz 34 -0.107725 1 Ag dyy 36 0.107725 1 Ag dzz 40 0.072246 1 Ag fxyy 42 -0.072246 1 Ag fxzz 22 0.027388 1 Ag dyy 24 -0.027388 1 Ag dzz Vector 43 Occ=0.000000D+00 E= 1.304664D+00 MO Center= 5.8D-01, 7.5D-07, 2.7D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.305533 1 Ag pz 72 1.143918 2 O dxz 11 -0.700583 1 Ag py 9 -0.656313 1 Ag pz 33 0.637307 1 Ag dxz 15 -0.611186 1 Ag pz 71 -0.613856 2 O dxy 27 -0.537610 1 Ag dxz 39 -0.404397 1 Ag fxxz 21 0.374347 1 Ag dxz Vector 44 Occ=0.000000D+00 E= 1.304664D+00 MO Center= 5.8D-01, 5.0D-07, 4.7D-08, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.305533 1 Ag py 71 1.143918 2 O dxy 12 0.700583 1 Ag pz 8 -0.656313 1 Ag py 32 0.637307 1 Ag dxy 14 -0.611186 1 Ag py 72 0.613856 2 O dxz 26 -0.537610 1 Ag dxy 38 -0.404397 1 Ag fxxy 20 0.374347 1 Ag dxy Vector 45 Occ=0.000000D+00 E= 1.634043D+00 MO Center= -1.4D-01, 2.4D-07, 6.1D-08, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.864046 1 Ag s 31 -2.159711 1 Ag dxx 28 -1.493415 1 Ag dyy 30 -1.493415 1 Ag dzz 10 -1.401409 1 Ag px 19 -1.251547 1 Ag dxx 34 -1.208867 1 Ag dyy 36 -1.208867 1 Ag dzz 57 -0.660445 2 O px 56 0.588483 2 O s Vector 46 Occ=0.000000D+00 E= 1.714177D+00 MO Center= -2.2D-01, -8.0D-07, -2.0D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.735188 1 Ag dyz 23 -1.886982 1 Ag dyz 35 -1.266144 1 Ag dyz 74 0.062114 2 O dyz Vector 47 Occ=0.000000D+00 E= 1.714185D+00 MO Center= -2.2D-01, -8.0D-07, -2.0D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.367595 1 Ag dyy 30 -1.367595 1 Ag dzz 22 -0.943490 1 Ag dyy 24 0.943490 1 Ag dzz 34 -0.633075 1 Ag dyy 36 0.633075 1 Ag dzz 73 0.031058 2 O dyy 75 -0.031058 2 O dzz Vector 48 Occ=0.000000D+00 E= 1.809033D+00 MO Center= -7.8D-02, -2.4D-07, 7.7D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.446001 1 Ag dxz 21 -1.620049 1 Ag dxz 26 -1.280133 1 Ag dxy 33 -1.200175 1 Ag dxz 20 0.847865 1 Ag dxy 32 0.628121 1 Ag dxy 72 0.427043 2 O dxz 39 -0.280630 1 Ag fxxz 63 0.257731 2 O pz 71 -0.223496 2 O dxy Vector 49 Occ=0.000000D+00 E= 1.809033D+00 MO Center= -7.8D-02, -6.8D-07, -3.1D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.446001 1 Ag dxy 20 -1.620049 1 Ag dxy 27 1.280133 1 Ag dxz 32 -1.200175 1 Ag dxy 21 -0.847865 1 Ag dxz 33 -0.628121 1 Ag dxz 71 0.427043 2 O dxy 38 -0.280630 1 Ag fxxy 62 0.257731 2 O py 72 0.223496 2 O dxz Vector 50 Occ=0.000000D+00 E= 2.075807D+00 MO Center= 5.6D-02, -4.6D-07, -1.2D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.165836 1 Ag s 34 -2.935290 1 Ag dyy 36 -2.935290 1 Ag dzz 25 -2.520316 1 Ag dxx 4 -1.883341 1 Ag s 60 -1.666952 2 O s 31 -1.509620 1 Ag dxx 13 1.365282 1 Ag px 10 -1.306423 1 Ag px 40 -0.867971 1 Ag fxyy Vector 51 Occ=0.000000D+00 E= 2.210814D+00 MO Center= -2.2D-01, -9.8D-09, -2.5D-09, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.870303 1 Ag fxyz 74 -0.075916 2 O dyz Vector 52 Occ=0.000000D+00 E= 2.210815D+00 MO Center= -2.2D-01, -9.8D-09, -2.5D-09, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.935151 1 Ag fxyy 42 -1.935151 1 Ag fxzz 73 -0.037958 2 O dyy 75 0.037958 2 O dzz Vector 53 Occ=0.000000D+00 E= 2.215536D+00 MO Center= -2.2D-01, -1.8D-07, -4.5D-08, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.676142 1 Ag fyyz 45 -1.677953 1 Ag fyzz 43 0.559322 1 Ag fyyy 46 -0.558718 1 Ag fzzz Vector 54 Occ=0.000000D+00 E= 2.215536D+00 MO Center= -2.2D-01, -1.8D-07, -4.5D-08, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.677953 1 Ag fyyz 45 1.676142 1 Ag fyzz 43 -0.558718 1 Ag fyyy 46 -0.559322 1 Ag fzzz Vector 55 Occ=0.000000D+00 E= 2.272991D+00 MO Center= -1.1D-01, -8.9D-08, -3.1D-08, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.370624 1 Ag fxxz 44 -0.582598 1 Ag fyyz 46 -0.582577 1 Ag fzzz 72 0.427908 2 O dxz 38 -0.404417 1 Ag fxxy 27 0.227739 1 Ag dxz 59 -0.205102 2 O pz 21 -0.155861 1 Ag dxz 43 0.099385 1 Ag fyyy 45 0.099388 1 Ag fyzz Vector 56 Occ=0.000000D+00 E= 2.272991D+00 MO Center= -1.1D-01, -1.9D-07, -4.0D-08, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.370624 1 Ag fxxy 43 -0.582577 1 Ag fyyy 45 -0.582598 1 Ag fyzz 71 0.427908 2 O dxy 39 0.404417 1 Ag fxxz 26 0.227739 1 Ag dxy 58 -0.205102 2 O py 20 -0.155861 1 Ag dxy 44 -0.099388 1 Ag fyyz 46 -0.099385 1 Ag fzzz Vector 57 Occ=0.000000D+00 E= 2.585725D+00 MO Center= 8.3D-01, -1.6D-07, -4.0D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.188210 2 O s 4 -4.216026 1 Ag s 5 -2.052605 1 Ag s 73 -1.911127 2 O dyy 75 -1.911127 2 O dzz 57 -1.454722 2 O px 19 1.357090 1 Ag dxx 3 1.292800 1 Ag s 52 -1.174984 2 O s 13 -0.999016 1 Ag px Vector 58 Occ=0.000000D+00 E= 2.845635D+00 MO Center= 1.0D+00, -1.0D-07, -2.6D-08, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.688725 1 Ag s 5 6.196748 1 Ag s 56 5.447011 2 O s 3 -2.294778 1 Ag s 60 -2.287219 2 O s 19 -2.097746 1 Ag dxx 70 -1.977930 2 O dxx 22 -1.875872 1 Ag dyy 24 -1.875872 1 Ag dzz 28 -1.826056 1 Ag dyy Vector 59 Occ=0.000000D+00 E= 3.005731D+00 MO Center= -4.8D-02, 1.4D-07, 3.5D-08, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 13.860253 1 Ag s 4 12.818132 1 Ag s 25 -4.503019 1 Ag dxx 3 -4.328488 1 Ag s 22 -4.028741 1 Ag dyy 24 -4.028741 1 Ag dzz 19 -3.568211 1 Ag dxx 28 -3.423446 1 Ag dyy 30 -3.423446 1 Ag dzz 34 -3.275252 1 Ag dyy Vector 60 Occ=0.000000D+00 E= 4.742504D+00 MO Center= 1.6D+00, 1.2D-06, 2.9D-07, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.498492 2 O py 50 -1.237316 2 O py 58 -0.903252 2 O py 62 0.369659 2 O py 55 0.367049 2 O pz 51 -0.303075 2 O pz 59 -0.221248 2 O pz 17 -0.101063 1 Ag py 43 -0.092163 1 Ag fyyy 45 -0.092163 1 Ag fyzz Vector 61 Occ=0.000000D+00 E= 4.742504D+00 MO Center= 1.6D+00, 7.4D-09, 1.1D-08, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.498492 2 O pz 51 -1.237316 2 O pz 59 -0.903252 2 O pz 63 0.369659 2 O pz 54 -0.367049 2 O py 50 0.303075 2 O py 58 0.221248 2 O py 18 -0.101063 1 Ag pz 44 -0.092163 1 Ag fyyz 46 -0.092163 1 Ag fzzz Vector 62 Occ=0.000000D+00 E= 4.804077D+00 MO Center= 1.5D+00, -1.0D-06, -2.5D-07, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.111422 1 Ag s 31 -1.697757 1 Ag dxx 53 1.575138 2 O px 56 1.413378 2 O s 57 -1.368645 2 O px 4 -1.308931 1 Ag s 49 -1.233953 2 O px 34 -1.113544 1 Ag dyy 36 -1.113544 1 Ag dzz 10 -0.607671 1 Ag px Vector 63 Occ=0.000000D+00 E= 5.290154D+00 MO Center= -2.1D-01, -2.2D-08, -6.6D-08, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -2.158993 1 Ag fxxz 44 -2.162550 1 Ag fyyz 46 -2.162549 1 Ag fzzz 12 2.027340 1 Ag pz 9 1.632919 1 Ag pz 15 -0.694074 1 Ag pz 38 -0.463827 1 Ag fxxy 43 -0.464591 1 Ag fyyy 45 -0.464591 1 Ag fyzz 11 0.435544 1 Ag py Vector 64 Occ=0.000000D+00 E= 5.290154D+00 MO Center= -2.1D-01, -1.4D-07, 2.6D-08, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -2.158993 1 Ag fxxy 43 -2.162549 1 Ag fyyy 45 -2.162550 1 Ag fyzz 11 2.027340 1 Ag py 8 1.632919 1 Ag py 14 -0.694074 1 Ag py 39 0.463827 1 Ag fxxz 44 0.464591 1 Ag fyyz 46 0.464591 1 Ag fzzz 12 -0.435544 1 Ag pz Vector 65 Occ=0.000000D+00 E= 5.668210D+00 MO Center= 2.3D-02, -1.5D-07, -3.8D-08, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.353034 1 Ag s 10 -2.610804 1 Ag px 40 2.360222 1 Ag fxyy 42 2.360222 1 Ag fxzz 37 2.184789 1 Ag fxxx 7 -1.458084 1 Ag px 13 1.426523 1 Ag px 25 -1.327973 1 Ag dxx 34 -1.299714 1 Ag dyy 36 -1.299714 1 Ag dzz Vector 66 Occ=0.000000D+00 E= 6.487967D+00 MO Center= 1.6D+00, 3.3D-07, 8.2D-08, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.949681 2 O dyz 74 -0.910339 2 O dyz 35 0.077059 1 Ag dyz 41 0.037847 1 Ag fxyz 29 -0.026561 1 Ag dyz Vector 67 Occ=0.000000D+00 E= 6.487968D+00 MO Center= 1.6D+00, 3.3D-07, 8.2D-08, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.974840 2 O dyy 69 -0.974840 2 O dzz 73 -0.455169 2 O dyy 75 0.455169 2 O dzz 34 0.038530 1 Ag dyy 36 -0.038530 1 Ag dzz Vector 68 Occ=0.000000D+00 E= 6.530631D+00 MO Center= 1.6D+00, -1.8D-07, -6.0D-08, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.950358 2 O dxy 71 -1.000708 2 O dxy 66 0.222584 2 O dxz 32 -0.160588 1 Ag dxy 43 0.125454 1 Ag fyyy 45 0.125454 1 Ag fyzz 26 -0.116363 1 Ag dxy 72 -0.114205 2 O dxz 11 -0.109714 1 Ag py 58 0.068658 2 O py Vector 69 Occ=0.000000D+00 E= 6.530631D+00 MO Center= 1.6D+00, -2.8D-07, -5.8D-08, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.950358 2 O dxz 72 -1.000708 2 O dxz 65 -0.222584 2 O dxy 33 -0.160588 1 Ag dxz 44 0.125454 1 Ag fyyz 46 0.125454 1 Ag fzzz 27 -0.116363 1 Ag dxz 71 0.114205 2 O dxy 12 -0.109714 1 Ag pz 59 0.068658 2 O pz Vector 70 Occ=0.000000D+00 E= 6.899365D+00 MO Center= 1.6D+00, -4.3D-08, -1.1D-08, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.360403 2 O s 64 -1.176357 2 O dxx 10 -0.846547 1 Ag px 4 0.802079 1 Ag s 57 -0.803685 2 O px 70 0.664790 2 O dxx 73 -0.662160 2 O dyy 75 -0.662160 2 O dzz 5 -0.611272 1 Ag s 25 -0.576165 1 Ag dxx Vector 71 Occ=0.000000D+00 E= 9.209650D+00 MO Center= -2.9D-01, -4.8D-09, -1.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.957271 1 Ag s 19 -13.808220 1 Ag dxx 22 -13.875732 1 Ag dyy 24 -13.875732 1 Ag dzz 2 -11.815220 1 Ag s 5 10.409272 1 Ag s 25 -4.144035 1 Ag dxx 28 -3.948567 1 Ag dyy 30 -3.948567 1 Ag dzz 3 3.786500 1 Ag s Vector 72 Occ=0.000000D+00 E= 1.723371D+01 MO Center= 1.6D+00, -9.3D-10, -2.4D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 7.982324 2 O s 56 5.056527 2 O s 64 -3.286248 2 O dxx 67 -3.292892 2 O dyy 69 -3.292892 2 O dzz 70 -2.492361 2 O dxx 73 -2.486711 2 O dyy 75 -2.486711 2 O dzz 48 -1.985533 2 O s 60 -1.271006 2 O s Vector 73 Occ=0.000000D+00 E= 4.596175D+01 MO Center= -2.4D-01, 2.5D-11, 8.0D-12, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 20.034668 1 Ag s 2 -12.134106 1 Ag s 19 -9.314171 1 Ag dxx 22 -9.342390 1 Ag dyy 24 -9.342390 1 Ag dzz 5 7.042008 1 Ag s 3 5.657221 1 Ag s 1 4.000210 1 Ag s 25 -2.478940 1 Ag dxx 28 -2.388494 1 Ag dyy Vector 74 Occ=0.000000D+00 E= 6.558885D+01 MO Center= 1.6D+00, 8.9D-11, 2.2D-11, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.356998 2 O s 56 4.770629 2 O s 48 -4.225962 2 O s 47 2.688777 2 O s 64 -2.227278 2 O dxx 67 -2.228740 2 O dyy 69 -2.228740 2 O dzz 70 -2.132060 2 O dxx 73 -2.129115 2 O dyy 75 -2.129115 2 O dzz Vector 75 Occ=0.000000D+00 E= 1.145998D+02 MO Center= -2.2D-01, 6.5D-12, 1.7D-12, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.310009 1 Ag s 2 -5.340509 1 Ag s 19 -3.451474 1 Ag dxx 22 -3.460926 1 Ag dyy 24 -3.460926 1 Ag dzz 1 3.192800 1 Ag s 5 2.459767 1 Ag s 3 2.340524 1 Ag s 25 -0.879344 1 Ag dxx 28 -0.848829 1 Ag dyy center of mass -------------- x = 0.03873035 y = 0.00000000 z = -0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 170.206230920318 0.000000000000 0.000000000000 0.000000000000 170.206230920318 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -13.000000 -13.000000 27.000000 1 1 0 0 -1.282401 -9.009354 -9.009354 16.736306 1 0 1 0 0.000014 0.000007 0.000007 0.000000 1 0 0 1 0.000004 0.000002 0.000002 -0.000000 2 2 0 0 -14.883072 -47.063400 -47.063400 79.243727 2 1 1 0 -0.000080 -0.000040 -0.000040 0.000000 2 1 0 1 -0.000020 -0.000010 -0.000010 -0.000000 2 0 2 0 -14.969274 -7.484637 -7.484637 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -14.969274 -7.484637 -7.484637 0.000000 Line search: step= 1.00 grad=-3.5D-05 hess= 3.0D-05 energy= -221.610589 mode=downhill new step= 0.59 predicted energy= -221.610594 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- Step 2 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Ag 47.0000 -0.22260742 0.00000000 -0.00000000 2 O 8.0000 1.63269851 0.00000000 -0.00000000 Atomic Mass ----------- Ag 106.905090 O 15.994910 Effective nuclear repulsion energy (a.u.) 107.2441163015 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 4.9114719956 0.0000000000 -0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Ag Def2-TZVP 14 46 6s4p3d1f O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 26 Alpha electrons : 13 Beta electrons : 13 Charge : 1 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: 75 number of shells: 25 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. --- ---------- --------- --------- --------- Ag 1.60 123 9.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 172 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Time after variat. SCF: 30.5 Time prior to 1st pass: 30.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62241934 Stack Space remaining (MW): 62.26 62258708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -221.6105886060 -2.65D+02 1.45D-04 1.34D-04 31.0 d= 0,ls=0.0,diis 2 -221.6105873648 1.24D-06 1.24D-04 6.71D-05 31.4 d= 0,ls=0.0,diis 3 -221.6105815807 5.78D-06 7.32D-05 1.30D-04 31.9 d= 0,ls=0.0,diis 4 -221.6105936273 -1.20D-05 5.12D-06 3.09D-07 32.3 d= 0,ls=0.0,diis 5 -221.6105936480 -2.07D-08 1.06D-06 9.17D-09 32.7 Total DFT energy = -221.610593648007 One electron energy = -442.107487601104 Coulomb energy = 199.438746094320 Exchange-Corr. energy = -22.295856603538 Nuclear repulsion energy = 43.354004462316 Numeric. integr. density = 25.999994105530 Total iterative time = 2.3s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.951632D+01 MO Center= 1.6D+00, -6.7D-09, -1.7D-09, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.552694 2 O s 48 0.465047 2 O s Vector 2 Occ=2.000000D+00 E=-4.164702D+00 MO Center= -2.2D-01, 5.4D-07, 1.4D-07, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.928121 1 Ag s 2 -0.717160 1 Ag s 4 0.416483 1 Ag s 1 0.198117 1 Ag s Vector 3 Occ=2.000000D+00 E=-2.762903D+00 MO Center= -2.2D-01, 3.1D-07, 7.8D-08, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.880461 1 Ag px 10 0.157421 1 Ag px Vector 4 Occ=2.000000D+00 E=-2.743922D+00 MO Center= -2.2D-01, 5.8D-08, 2.2D-07, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.692020 1 Ag py 9 -0.546374 1 Ag pz 11 0.123162 1 Ag py 12 -0.097241 1 Ag pz Vector 5 Occ=2.000000D+00 E=-2.743922D+00 MO Center= -2.2D-01, 5.2D-08, -1.9D-07, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.692020 1 Ag pz 8 0.546374 1 Ag py 12 0.123162 1 Ag pz 11 0.097241 1 Ag py Vector 6 Occ=2.000000D+00 E=-1.197464D+00 MO Center= 1.5D+00, -7.9D-07, -2.0D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.589359 2 O s 56 0.424236 2 O s 48 -0.193889 2 O s 47 -0.125779 2 O s 19 0.092250 1 Ag dxx 7 -0.088741 1 Ag px 25 0.072781 1 Ag dxx 3 -0.072086 1 Ag s 57 -0.064520 2 O px 70 0.046738 2 O dxx Vector 7 Occ=2.000000D+00 E=-7.440504D-01 MO Center= -7.3D-02, 1.9D-05, 1.4D-06, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.082523 1 Ag dxy 26 0.633043 1 Ag dxy 32 0.216571 1 Ag dxy 54 0.114040 2 O py 58 0.091329 2 O py 50 0.076293 2 O py 21 0.075678 1 Ag dxz 27 0.044255 1 Ag dxz 71 -0.026925 2 O dxy Vector 8 Occ=2.000000D+00 E=-7.440504D-01 MO Center= -7.3D-02, 1.1D-07, 3.5D-06, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.082523 1 Ag dxz 27 0.633043 1 Ag dxz 33 0.216571 1 Ag dxz 55 0.114040 2 O pz 59 0.091329 2 O pz 51 0.076293 2 O pz 20 -0.075678 1 Ag dxy 26 -0.044255 1 Ag dxy 72 -0.026925 2 O dxz Vector 9 Occ=2.000000D+00 E=-7.431548D-01 MO Center= 2.8D-01, -1.8D-05, -4.5D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.573942 1 Ag dxx 25 0.352627 1 Ag dxx 22 -0.281934 1 Ag dyy 24 -0.281934 1 Ag dzz 53 -0.194933 2 O px 28 -0.161029 1 Ag dyy 30 -0.161029 1 Ag dzz 52 -0.155603 2 O s 56 -0.144575 2 O s 57 -0.144178 2 O px Vector 10 Occ=2.000000D+00 E=-7.185835D-01 MO Center= -2.2D-01, 1.8D-07, 4.5D-08, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.144538 1 Ag dyz 29 0.665011 1 Ag dyz 35 0.229984 1 Ag dyz Vector 11 Occ=2.000000D+00 E=-7.185834D-01 MO Center= -2.2D-01, 1.8D-07, 4.5D-08, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.572269 1 Ag dyy 24 -0.572269 1 Ag dzz 28 0.332504 1 Ag dyy 30 -0.332504 1 Ag dzz 34 0.114994 1 Ag dyy 36 -0.114994 1 Ag dzz Vector 12 Occ=2.000000D+00 E=-5.608300D-01 MO Center= 1.4D+00, -8.9D-06, -1.1D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.433323 2 O py 58 0.402776 2 O py 20 -0.391816 1 Ag dxy 50 0.295885 2 O py 26 -0.206500 1 Ag dxy 14 0.082456 1 Ag py 8 -0.065184 1 Ag py 32 -0.058745 1 Ag dxy 55 0.053335 2 O pz 59 0.049575 2 O pz Vector 13 Occ=2.000000D+00 E=-5.608300D-01 MO Center= 1.4D+00, 3.0D-08, -1.1D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.433323 2 O pz 59 0.402776 2 O pz 21 -0.391816 1 Ag dxz 51 0.295885 2 O pz 27 -0.206500 1 Ag dxz 15 0.082456 1 Ag pz 9 -0.065184 1 Ag pz 33 -0.058745 1 Ag dxz 54 -0.053335 2 O py 58 -0.049575 2 O py Vector 14 Occ=0.000000D+00 E=-4.893174D-01 MO Center= 8.8D-01, 1.4D-05, 3.7D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.609654 1 Ag s 57 -0.343538 2 O px 53 -0.337050 2 O px 3 -0.284436 1 Ag s 19 -0.272264 1 Ag dxx 4 -0.231328 1 Ag s 49 -0.222990 2 O px 31 -0.182862 1 Ag dxx 2 0.179172 1 Ag s 22 0.164283 1 Ag dyy Vector 15 Occ=0.000000D+00 E=-3.533926D-01 MO Center= -5.9D-01, 3.1D-06, 7.9D-07, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.046789 1 Ag s 3 -0.316017 1 Ag s 4 -0.304415 1 Ag s 13 -0.264884 1 Ag px 57 0.234718 2 O px 53 0.203975 2 O px 6 0.197455 1 Ag s 2 0.195221 1 Ag s 7 0.186843 1 Ag px 19 0.159811 1 Ag dxx Vector 16 Occ=0.000000D+00 E=-2.060412D-01 MO Center= -3.6D-01, -8.5D-07, 3.0D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.510681 1 Ag py 17 0.427811 1 Ag py 15 -0.405233 1 Ag pz 18 -0.339474 1 Ag pz 8 -0.195523 1 Ag py 9 0.155151 1 Ag pz 62 -0.085113 2 O py 54 -0.084617 2 O py 58 -0.084304 2 O py 20 0.071482 1 Ag dxy Vector 17 Occ=0.000000D+00 E=-2.060412D-01 MO Center= -3.6D-01, -9.7D-07, -3.4D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.510681 1 Ag pz 18 0.427811 1 Ag pz 14 0.405233 1 Ag py 17 0.339474 1 Ag py 9 -0.195523 1 Ag pz 8 -0.155151 1 Ag py 63 -0.085113 2 O pz 55 -0.084617 2 O pz 59 -0.084304 2 O pz 21 0.071482 1 Ag dxz Vector 18 Occ=0.000000D+00 E=-1.368621D-01 MO Center= 2.3D-01, -4.2D-06, -1.1D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.085078 1 Ag px 6 0.773346 1 Ag s 60 -0.749541 2 O s 13 0.488553 1 Ag px 56 -0.225808 2 O s 52 -0.182200 2 O s 57 0.172693 2 O px 19 0.159940 1 Ag dxx 5 0.156746 1 Ag s 61 0.143172 2 O px Vector 19 Occ=0.000000D+00 E=-7.718043D-02 MO Center= -1.1D+00, 1.5D-05, 3.7D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.563657 1 Ag s 6 -2.127528 1 Ag s 31 -0.779306 1 Ag dxx 34 -0.765515 1 Ag dyy 36 -0.765515 1 Ag dzz 28 -0.431334 1 Ag dyy 30 -0.431334 1 Ag dzz 25 -0.393594 1 Ag dxx 3 -0.386262 1 Ag s 16 0.304284 1 Ag px Vector 20 Occ=0.000000D+00 E=-1.156530D-03 MO Center= -1.6D-01, -2.9D-06, 2.2D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.158297 1 Ag py 17 -1.087603 1 Ag py 15 -0.722057 1 Ag pz 18 0.677987 1 Ag pz 8 -0.214340 1 Ag py 9 0.133615 1 Ag pz 11 -0.125857 1 Ag py 12 0.078457 1 Ag pz 32 -0.059845 1 Ag dxy 62 -0.044158 2 O py Vector 21 Occ=0.000000D+00 E=-1.156530D-03 MO Center= -1.6D-01, -1.7D-06, -3.4D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.158297 1 Ag pz 18 -1.087603 1 Ag pz 14 0.722057 1 Ag py 17 -0.677987 1 Ag py 9 -0.214340 1 Ag pz 8 -0.133615 1 Ag py 12 -0.125857 1 Ag pz 11 -0.078457 1 Ag py 33 -0.059845 1 Ag dxz 63 -0.044158 2 O pz Vector 22 Occ=0.000000D+00 E= 2.349883D-02 MO Center= 2.4D+00, -3.6D-05, -9.2D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.318150 2 O px 5 -0.693031 1 Ag s 31 0.677530 1 Ag dxx 56 -0.580522 2 O s 60 0.387900 2 O s 57 -0.361828 2 O px 34 0.342857 1 Ag dyy 36 0.342857 1 Ag dzz 28 0.235553 1 Ag dyy 30 0.235553 1 Ag dzz Vector 23 Occ=0.000000D+00 E= 3.321598D-02 MO Center= 1.3D+00, 3.3D-05, -7.4D-06, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.454460 2 O py 17 -0.693096 1 Ag py 58 -0.491254 2 O py 63 -0.330546 2 O pz 32 0.226938 1 Ag dxy 18 0.157516 1 Ag pz 20 -0.148230 1 Ag dxy 54 -0.127555 2 O py 50 -0.121856 2 O py 26 -0.118378 1 Ag dxy Vector 24 Occ=0.000000D+00 E= 3.321598D-02 MO Center= 1.3D+00, 3.9D-06, 1.7D-05, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 1.454460 2 O pz 18 -0.693096 1 Ag pz 59 -0.491254 2 O pz 62 0.330546 2 O py 33 0.226938 1 Ag dxz 17 -0.157516 1 Ag py 21 -0.148230 1 Ag dxz 55 -0.127555 2 O pz 51 -0.121856 2 O pz 27 -0.118378 1 Ag dxz Vector 25 Occ=0.000000D+00 E= 5.420417D-02 MO Center= 8.0D-02, -5.3D-06, -1.3D-06, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.562378 2 O s 56 -2.159063 2 O s 16 -1.904888 1 Ag px 6 -1.641432 1 Ag s 13 0.856832 1 Ag px 61 -0.496300 2 O px 57 0.232619 2 O px 73 0.205937 2 O dyy 75 0.205937 2 O dzz 7 -0.182920 1 Ag px Vector 26 Occ=0.000000D+00 E= 1.361287D-01 MO Center= 9.8D-01, 7.7D-07, 1.9D-07, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.946621 2 O s 61 -2.312737 2 O px 13 -1.872150 1 Ag px 56 -1.535016 2 O s 6 -0.923892 1 Ag s 34 -0.777634 1 Ag dyy 36 -0.777634 1 Ag dzz 5 -0.764511 1 Ag s 25 -0.337841 1 Ag dxx 52 0.225299 2 O s Vector 27 Occ=0.000000D+00 E= 1.511788D-01 MO Center= -2.2D-01, -2.7D-06, -6.9D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.980145 1 Ag dyz 29 -0.625277 1 Ag dyz 23 -0.494984 1 Ag dyz 74 0.036882 2 O dyz Vector 28 Occ=0.000000D+00 E= 1.511797D-01 MO Center= -2.2D-01, -2.7D-06, -6.9D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.990070 1 Ag dyy 36 -0.990070 1 Ag dzz 28 -0.312635 1 Ag dyy 30 0.312635 1 Ag dzz 22 -0.247495 1 Ag dyy 24 0.247495 1 Ag dzz Vector 29 Occ=0.000000D+00 E= 2.441556D-01 MO Center= 9.8D-02, -1.2D-06, 2.1D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.277219 1 Ag dxy 62 -0.795531 2 O py 33 -0.753792 1 Ag dxz 26 -0.598353 1 Ag dxy 20 -0.451587 1 Ag dxy 17 0.379524 1 Ag py 63 0.263332 2 O pz 14 0.224885 1 Ag py 27 0.198063 1 Ag dxz 21 0.149482 1 Ag dxz Vector 30 Occ=0.000000D+00 E= 2.441556D-01 MO Center= 9.8D-02, -5.0D-07, -6.4D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.277219 1 Ag dxz 63 -0.795531 2 O pz 32 0.753792 1 Ag dxy 27 -0.598353 1 Ag dxz 21 -0.451587 1 Ag dxz 18 0.379524 1 Ag pz 62 -0.263332 2 O py 15 0.224885 1 Ag pz 26 -0.198063 1 Ag dxy 20 -0.149482 1 Ag dxy Vector 31 Occ=0.000000D+00 E= 3.526900D-01 MO Center= 9.3D-02, -9.1D-07, -2.3D-07, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -4.246942 1 Ag dxx 60 4.196956 2 O s 5 4.085602 1 Ag s 13 -3.238525 1 Ag px 6 -1.877030 1 Ag s 56 1.496900 2 O s 61 -1.367314 2 O px 57 -1.233112 2 O px 28 -1.225841 1 Ag dyy 30 -1.225841 1 Ag dzz Vector 32 Occ=0.000000D+00 E= 5.697351D-01 MO Center= -1.7D-01, 2.4D-06, 6.0D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.476734 1 Ag s 60 -2.436726 2 O s 31 2.379479 1 Ag dxx 13 1.985777 1 Ag px 56 -1.467042 2 O s 61 1.324166 2 O px 5 1.047671 1 Ag s 2 -0.998297 1 Ag s 25 -0.970726 1 Ag dxx 34 0.956664 1 Ag dyy Vector 33 Occ=0.000000D+00 E= 7.633205D-01 MO Center= 1.8D+00, -1.5D-05, -3.8D-06, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.859083 2 O s 5 6.356830 1 Ag s 60 -3.860373 2 O s 52 -2.424341 2 O s 31 -1.705747 1 Ag dxx 34 -1.585229 1 Ag dyy 36 -1.585229 1 Ag dzz 73 -1.143807 2 O dyy 75 -1.143807 2 O dzz 70 -1.116657 2 O dxx Vector 34 Occ=0.000000D+00 E= 8.350451D-01 MO Center= 1.6D+00, 2.7D-05, 5.2D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.732067 2 O py 62 -0.903892 2 O py 54 -0.818626 2 O py 59 0.336712 2 O pz 32 -0.323125 1 Ag dxy 17 0.306044 1 Ag py 50 -0.258446 2 O py 14 -0.231842 1 Ag py 63 -0.175716 2 O pz 55 -0.159140 2 O pz Vector 35 Occ=0.000000D+00 E= 8.350451D-01 MO Center= 1.6D+00, -3.0D-07, 1.5D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.732067 2 O pz 63 -0.903892 2 O pz 55 -0.818626 2 O pz 58 -0.336712 2 O py 33 -0.323125 1 Ag dxz 18 0.306044 1 Ag pz 51 -0.258446 2 O pz 15 -0.231842 1 Ag pz 62 0.175716 2 O py 54 0.159140 2 O py Vector 36 Occ=0.000000D+00 E= 8.698073D-01 MO Center= 1.2D+00, -1.3D-05, -3.2D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 33.074041 1 Ag s 34 -9.233343 1 Ag dyy 36 -9.233343 1 Ag dzz 31 -7.821979 1 Ag dxx 28 -4.234910 1 Ag dyy 30 -4.234910 1 Ag dzz 56 -4.036143 2 O s 25 -3.881311 1 Ag dxx 4 -3.355931 1 Ag s 57 2.306624 2 O px Vector 37 Occ=0.000000D+00 E= 1.020377D+00 MO Center= -2.0D-01, 2.4D-06, 6.0D-07, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 50.603696 1 Ag s 31 -14.701026 1 Ag dxx 34 -14.205324 1 Ag dyy 36 -14.205324 1 Ag dzz 25 -7.093109 1 Ag dxx 28 -6.900051 1 Ag dyy 30 -6.900051 1 Ag dzz 4 -3.759763 1 Ag s 6 -3.197854 1 Ag s 19 -2.413002 1 Ag dxx Vector 38 Occ=0.000000D+00 E= 1.205946D+00 MO Center= 5.8D-01, -7.9D-07, 3.3D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.861098 1 Ag py 14 -1.308567 1 Ag py 71 -1.089176 2 O dxy 8 -0.855338 1 Ag py 32 -0.619749 1 Ag dxy 17 0.338458 1 Ag py 26 0.322740 1 Ag dxy 62 0.289307 2 O py 43 -0.256109 1 Ag fyyy 45 -0.256109 1 Ag fyzz Vector 39 Occ=0.000000D+00 E= 1.205946D+00 MO Center= 5.8D-01, 8.3D-07, -3.2D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.861098 1 Ag pz 15 -1.308567 1 Ag pz 72 -1.089176 2 O dxz 9 -0.855338 1 Ag pz 33 -0.619749 1 Ag dxz 18 0.338458 1 Ag pz 27 0.322740 1 Ag dxz 63 0.289307 2 O pz 44 -0.256109 1 Ag fyyz 46 -0.256109 1 Ag fzzz Vector 40 Occ=0.000000D+00 E= 1.220635D+00 MO Center= 2.7D-01, -6.8D-07, -1.7D-07, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 55.528557 1 Ag s 34 -15.151537 1 Ag dyy 36 -15.151537 1 Ag dzz 31 -14.450217 1 Ag dxx 25 -7.059718 1 Ag dxx 28 -7.016112 1 Ag dyy 30 -7.016112 1 Ag dzz 4 -5.992230 1 Ag s 60 -3.498883 2 O s 6 -2.496662 1 Ag s Vector 41 Occ=0.000000D+00 E= 1.267488D+00 MO Center= 1.6D+00, -4.9D-07, -1.2D-07, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 1.731801 2 O dyz 35 -0.213198 1 Ag dyz 41 0.141813 1 Ag fxyz 23 0.056323 1 Ag dyz Vector 42 Occ=0.000000D+00 E= 1.267488D+00 MO Center= 1.6D+00, -4.9D-07, -1.2D-07, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.865901 2 O dyy 75 -0.865901 2 O dzz 34 -0.106598 1 Ag dyy 36 0.106598 1 Ag dzz 40 0.070907 1 Ag fxyy 42 -0.070907 1 Ag fxzz 22 0.028162 1 Ag dyy 24 -0.028162 1 Ag dzz Vector 43 Occ=0.000000D+00 E= 1.304260D+00 MO Center= 5.9D-01, 8.8D-07, 4.2D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.463479 1 Ag py 71 1.299450 2 O dxy 8 -0.736526 1 Ag py 32 0.721519 1 Ag dxy 14 -0.683595 1 Ag py 26 -0.605554 1 Ag dxy 38 -0.453410 1 Ag fxxy 20 0.419479 1 Ag dxy 17 0.361076 1 Ag py 62 -0.251302 2 O py Vector 44 Occ=0.000000D+00 E= 1.304260D+00 MO Center= 5.9D-01, 1.4D-06, 1.6D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.463479 1 Ag pz 72 1.299450 2 O dxz 9 -0.736526 1 Ag pz 33 0.721519 1 Ag dxz 15 -0.683595 1 Ag pz 27 -0.605554 1 Ag dxz 39 -0.453410 1 Ag fxxz 21 0.419479 1 Ag dxz 18 0.361076 1 Ag pz 63 -0.251302 2 O pz Vector 45 Occ=0.000000D+00 E= 1.631258D+00 MO Center= -1.5D-01, 4.4D-07, 1.1D-07, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.903324 1 Ag s 31 -2.165136 1 Ag dxx 28 -1.494298 1 Ag dyy 30 -1.494298 1 Ag dzz 10 -1.408521 1 Ag px 19 -1.247007 1 Ag dxx 34 -1.220885 1 Ag dyy 36 -1.220885 1 Ag dzz 57 -0.653791 2 O px 13 0.594898 1 Ag px Vector 46 Occ=0.000000D+00 E= 1.714489D+00 MO Center= -2.2D-01, -1.5D-06, -3.7D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.735157 1 Ag dyz 23 -1.886996 1 Ag dyz 35 -1.266207 1 Ag dyz 74 0.063761 2 O dyz Vector 47 Occ=0.000000D+00 E= 1.714496D+00 MO Center= -2.2D-01, -1.5D-06, -3.7D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.367580 1 Ag dyy 30 -1.367580 1 Ag dzz 22 -0.943497 1 Ag dyy 24 0.943497 1 Ag dzz 34 -0.633106 1 Ag dyy 36 0.633106 1 Ag dzz 73 0.031881 2 O dyy 75 -0.031881 2 O dzz Vector 48 Occ=0.000000D+00 E= 1.808257D+00 MO Center= -8.1D-02, -1.1D-06, 2.7D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.517763 1 Ag dxy 20 -1.668643 1 Ag dxy 32 -1.235716 1 Ag dxy 27 -1.133119 1 Ag dxz 21 0.750973 1 Ag dxz 33 0.556134 1 Ag dxz 71 0.435471 2 O dxy 38 -0.281809 1 Ag fxxy 62 0.264820 2 O py 72 -0.195984 2 O dxz Vector 49 Occ=0.000000D+00 E= 1.808257D+00 MO Center= -8.1D-02, -6.0D-07, -7.0D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.517763 1 Ag dxz 21 -1.668643 1 Ag dxz 33 -1.235716 1 Ag dxz 26 1.133119 1 Ag dxy 20 -0.750973 1 Ag dxy 32 -0.556134 1 Ag dxy 72 0.435471 2 O dxz 39 -0.281809 1 Ag fxxz 63 0.264820 2 O pz 71 0.195984 2 O dxy Vector 50 Occ=0.000000D+00 E= 2.076123D+00 MO Center= 5.6D-02, -8.4D-07, -2.1D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.092598 1 Ag s 34 -2.919829 1 Ag dyy 36 -2.919829 1 Ag dzz 25 -2.512144 1 Ag dxx 4 -1.887389 1 Ag s 60 -1.653518 2 O s 31 -1.498432 1 Ag dxx 13 1.351238 1 Ag px 10 -1.299466 1 Ag px 40 -0.865864 1 Ag fxyy Vector 51 Occ=0.000000D+00 E= 2.211188D+00 MO Center= -2.2D-01, -1.9D-08, -4.8D-09, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.870400 1 Ag fxyz 74 -0.074422 2 O dyz Vector 52 Occ=0.000000D+00 E= 2.211189D+00 MO Center= -2.2D-01, -1.9D-08, -4.8D-09, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.935200 1 Ag fxyy 42 -1.935200 1 Ag fxzz 73 -0.037211 2 O dyy 75 0.037211 2 O dzz Vector 53 Occ=0.000000D+00 E= 2.215916D+00 MO Center= -2.2D-01, -3.3D-07, -8.3D-08, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.676545 1 Ag fyyz 45 -1.677550 1 Ag fyzz 43 0.559188 1 Ag fyyy 46 -0.558853 1 Ag fzzz Vector 54 Occ=0.000000D+00 E= 2.215916D+00 MO Center= -2.2D-01, -3.3D-07, -8.3D-08, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.677550 1 Ag fyyz 45 1.676545 1 Ag fyzz 43 -0.558853 1 Ag fyyy 46 -0.559188 1 Ag fzzz Vector 55 Occ=0.000000D+00 E= 2.271736D+00 MO Center= -1.1D-01, -3.5D-07, -4.7D-08, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.405185 1 Ag fxxy 43 -0.591126 1 Ag fyyy 45 -0.591148 1 Ag fyzz 71 0.427427 2 O dxy 26 0.223115 1 Ag dxy 58 -0.205659 2 O py 20 -0.153557 1 Ag dxy 32 0.097722 1 Ag dxy 14 0.084711 1 Ag py 39 0.072832 1 Ag fxxz Vector 56 Occ=0.000000D+00 E= 2.271736D+00 MO Center= -1.1D-01, -1.6D-07, -8.2D-08, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.405185 1 Ag fxxz 44 -0.591148 1 Ag fyyz 46 -0.591126 1 Ag fzzz 72 0.427427 2 O dxz 27 0.223115 1 Ag dxz 59 -0.205659 2 O pz 21 -0.153557 1 Ag dxz 33 0.097722 1 Ag dxz 15 0.084711 1 Ag pz 38 -0.072832 1 Ag fxxy Vector 57 Occ=0.000000D+00 E= 2.584069D+00 MO Center= 8.1D-01, -2.9D-07, -7.4D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.113636 2 O s 4 -4.198357 1 Ag s 5 -2.043386 1 Ag s 73 -1.889950 2 O dyy 75 -1.889950 2 O dzz 57 -1.444332 2 O px 19 1.356348 1 Ag dxx 3 1.288946 1 Ag s 52 -1.164715 2 O s 13 -0.989177 1 Ag px Vector 58 Occ=0.000000D+00 E= 2.842320D+00 MO Center= 1.0D+00, -2.0D-07, -5.2D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.514507 1 Ag s 5 6.004222 1 Ag s 56 5.504096 2 O s 60 -2.278598 2 O s 3 -2.235858 1 Ag s 19 -2.046781 1 Ag dxx 70 -1.991290 2 O dxx 22 -1.821883 1 Ag dyy 24 -1.821883 1 Ag dzz 28 -1.778398 1 Ag dyy Vector 59 Occ=0.000000D+00 E= 3.003854D+00 MO Center= -6.3D-02, 2.6D-07, 6.6D-08, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 13.886553 1 Ag s 4 12.917048 1 Ag s 25 -4.505046 1 Ag dxx 3 -4.357735 1 Ag s 22 -4.052905 1 Ag dyy 24 -4.052905 1 Ag dzz 19 -3.596563 1 Ag dxx 28 -3.440816 1 Ag dyy 30 -3.440816 1 Ag dzz 34 -3.278861 1 Ag dyy Vector 60 Occ=0.000000D+00 E= 4.742423D+00 MO Center= 1.6D+00, 2.2D-06, 5.5D-07, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.498089 2 O py 50 -1.237037 2 O py 58 -0.902501 2 O py 55 0.368425 2 O pz 62 0.369485 2 O py 51 -0.304224 2 O pz 59 -0.221952 2 O pz 17 -0.100926 1 Ag py 43 -0.090840 1 Ag fyyy 45 -0.090840 1 Ag fyzz Vector 61 Occ=0.000000D+00 E= 4.742423D+00 MO Center= 1.6D+00, 1.4D-08, 1.9D-08, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.498089 2 O pz 51 -1.237037 2 O pz 59 -0.902501 2 O pz 54 -0.368425 2 O py 63 0.369485 2 O pz 50 0.304224 2 O py 58 0.221952 2 O py 18 -0.100926 1 Ag pz 44 -0.090840 1 Ag fyyz 46 -0.090840 1 Ag fzzz Vector 62 Occ=0.000000D+00 E= 4.802570D+00 MO Center= 1.5D+00, -1.9D-06, -4.8D-07, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.125633 1 Ag s 31 -1.695625 1 Ag dxx 53 1.576361 2 O px 56 1.405582 2 O s 57 -1.368704 2 O px 4 -1.298437 1 Ag s 49 -1.234742 2 O px 34 -1.116663 1 Ag dyy 36 -1.116663 1 Ag dzz 10 -0.608098 1 Ag px Vector 63 Occ=0.000000D+00 E= 5.290307D+00 MO Center= -2.2D-01, -2.4D-07, -1.3D-07, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -1.903832 1 Ag fxxy 43 -1.906629 1 Ag fyyy 45 -1.906630 1 Ag fyzz 11 1.787333 1 Ag py 8 1.439837 1 Ag py 39 -1.119424 1 Ag fxxz 44 -1.121069 1 Ag fyyz 46 -1.121069 1 Ag fzzz 12 1.050924 1 Ag pz 9 0.846602 1 Ag pz Vector 64 Occ=0.000000D+00 E= 5.290307D+00 MO Center= -2.2D-01, -5.2D-08, 6.1D-08, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.903832 1 Ag fxxz 44 -1.906630 1 Ag fyyz 46 -1.906629 1 Ag fzzz 12 1.787333 1 Ag pz 9 1.439837 1 Ag pz 38 1.119424 1 Ag fxxy 43 1.121069 1 Ag fyyy 45 1.121069 1 Ag fyzz 11 -1.050924 1 Ag py 8 -0.846602 1 Ag py Vector 65 Occ=0.000000D+00 E= 5.664494D+00 MO Center= 2.0D-02, -2.8D-07, -7.1D-08, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.309125 1 Ag s 10 -2.599811 1 Ag px 40 2.355448 1 Ag fxyy 42 2.355448 1 Ag fxzz 37 2.185498 1 Ag fxxx 7 -1.461406 1 Ag px 13 1.419449 1 Ag px 25 -1.312297 1 Ag dxx 34 -1.290444 1 Ag dyy 36 -1.290444 1 Ag dzz Vector 66 Occ=0.000000D+00 E= 6.487915D+00 MO Center= 1.6D+00, 6.1D-07, 1.5D-07, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.949664 2 O dyz 74 -0.910264 2 O dyz 35 0.076786 1 Ag dyz 41 0.037081 1 Ag fxyz 29 -0.026863 1 Ag dyz Vector 67 Occ=0.000000D+00 E= 6.487916D+00 MO Center= 1.6D+00, 6.1D-07, 1.5D-07, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.974832 2 O dyy 69 -0.974832 2 O dzz 73 -0.455132 2 O dyy 75 0.455132 2 O dzz 34 0.038393 1 Ag dyy 36 -0.038393 1 Ag dzz Vector 68 Occ=0.000000D+00 E= 6.529553D+00 MO Center= 1.6D+00, -3.5D-07, -9.4D-08, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.917997 2 O dxy 71 -0.982974 2 O dxy 66 0.417178 2 O dxz 72 -0.213804 2 O dxz 32 -0.158175 1 Ag dxy 43 0.122877 1 Ag fyyy 45 0.122877 1 Ag fyzz 26 -0.112309 1 Ag dxy 11 -0.106852 1 Ag py 58 0.066413 2 O py Vector 69 Occ=0.000000D+00 E= 6.529553D+00 MO Center= 1.6D+00, -5.3D-07, -1.3D-07, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.917997 2 O dxz 72 -0.982974 2 O dxz 65 -0.417178 2 O dxy 71 0.213804 2 O dxy 33 -0.158175 1 Ag dxz 44 0.122877 1 Ag fyyz 46 0.122877 1 Ag fzzz 27 -0.112309 1 Ag dxz 12 -0.106852 1 Ag pz 59 0.066413 2 O pz Vector 70 Occ=0.000000D+00 E= 6.897053D+00 MO Center= 1.6D+00, -7.9D-08, -2.0D-08, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.348128 2 O s 64 -1.175539 2 O dxx 10 -0.846964 1 Ag px 4 0.827721 1 Ag s 57 -0.796608 2 O px 70 0.661994 2 O dxx 73 -0.659933 2 O dyy 75 -0.659933 2 O dzz 25 -0.581846 1 Ag dxx 67 0.574236 2 O dyy Vector 71 Occ=0.000000D+00 E= 9.209221D+00 MO Center= -3.0D-01, -8.9D-09, -2.1D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.953976 1 Ag s 19 -13.805464 1 Ag dxx 22 -13.872877 1 Ag dyy 24 -13.872877 1 Ag dzz 2 -11.813288 1 Ag s 5 10.373818 1 Ag s 25 -4.138452 1 Ag dxx 28 -3.943739 1 Ag dyy 30 -3.943739 1 Ag dzz 3 3.788555 1 Ag s Vector 72 Occ=0.000000D+00 E= 1.723222D+01 MO Center= 1.6D+00, -1.7D-09, -4.3D-10, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 7.983131 2 O s 56 5.050712 2 O s 64 -3.286220 2 O dxx 67 -3.292683 2 O dyy 69 -3.292683 2 O dzz 70 -2.491005 2 O dxx 73 -2.485753 2 O dyy 75 -2.485753 2 O dzz 48 -1.985468 2 O s 60 -1.268915 2 O s Vector 73 Occ=0.000000D+00 E= 4.596078D+01 MO Center= -2.4D-01, 4.6D-11, 1.3D-11, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 20.031510 1 Ag s 2 -12.132495 1 Ag s 19 -9.312167 1 Ag dxx 22 -9.340379 1 Ag dyy 24 -9.340379 1 Ag dzz 5 7.025597 1 Ag s 3 5.657700 1 Ag s 1 3.999850 1 Ag s 25 -2.476446 1 Ag dxx 28 -2.386221 1 Ag dyy Vector 74 Occ=0.000000D+00 E= 6.558119D+01 MO Center= 1.6D+00, 1.6D-10, 4.1D-11, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.356487 2 O s 56 4.764191 2 O s 48 -4.225342 2 O s 47 2.688640 2 O s 64 -2.226765 2 O dxx 67 -2.228035 2 O dyy 69 -2.228035 2 O dzz 70 -2.130205 2 O dxx 73 -2.127883 2 O dyy 75 -2.127883 2 O dzz Vector 75 Occ=0.000000D+00 E= 1.145999D+02 MO Center= -2.3D-01, 1.2D-11, 3.0D-12, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.308771 1 Ag s 2 -5.339823 1 Ag s 19 -3.450705 1 Ag dxx 22 -3.460154 1 Ag dyy 24 -3.460154 1 Ag dzz 1 3.192622 1 Ag s 5 2.454024 1 Ag s 3 2.340617 1 Ag s 25 -0.878473 1 Ag dxx 28 -0.848027 1 Ag dyy center of mass -------------- x = 0.03562647 y = 0.00000000 z = -0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 171.023992732591 0.000000000000 0.000000000000 0.000000000000 171.023992732591 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -13.000000 -13.000000 27.000000 1 1 0 0 -1.283331 -8.986740 -8.986740 16.690149 1 0 1 0 0.000026 0.000013 0.000013 0.000000 1 0 0 1 0.000007 0.000003 0.000003 -0.000000 2 2 0 0 -14.866010 -47.191740 -47.191740 79.517470 2 1 1 0 -0.000148 -0.000074 -0.000074 0.000000 2 1 0 1 -0.000038 -0.000019 -0.000019 -0.000000 2 0 2 0 -14.969496 -7.484748 -7.484748 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -14.969496 -7.484748 -7.484748 0.000000 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 26 Alpha electrons : 13 Beta electrons : 13 Charge : 1 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: 75 number of shells: 25 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. --- ---------- --------- --------- --------- Ag 1.60 123 9.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 172 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 charge = 1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Ag -0.420667 0.000000 -0.000000 -0.000007 0.000001 0.000000 2 O 3.085353 0.000000 -0.000000 0.000007 -0.000001 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 0.24 | ---------------------------------------- | WALL | 0.02 | 0.28 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -221.61059365 -1.1D-05 0.00001 0.00001 0.00348 0.00602 34.6 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.85531 0.00001 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Ag Def2-TZVP 14 46 6s4p3d1f O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 26 Alpha electrons : 13 Beta electrons : 13 Charge : 1 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: 75 number of shells: 25 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. --- ---------- --------- --------- --------- Ag 1.60 123 9.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 172 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Time after variat. SCF: 35.8 Time prior to 1st pass: 35.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62241934 Stack Space remaining (MW): 62.26 62258708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -221.6105936499 -2.65D+02 1.39D-06 6.90D-09 36.2 d= 0,ls=0.0,diis 2 -221.6105936496 2.39D-10 1.02D-06 8.32D-09 36.7 Total DFT energy = -221.610593649615 One electron energy = -442.108734419229 Coulomb energy = 199.439409369775 Exchange-Corr. energy = -22.295879282938 Nuclear repulsion energy = 43.354610682776 Numeric. integr. density = 25.999994107219 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.951630D+01 MO Center= 1.6D+00, -8.5D-09, -2.2D-09, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.552694 2 O s 48 0.465047 2 O s Vector 2 Occ=2.000000D+00 E=-4.164700D+00 MO Center= -2.2D-01, 6.9D-07, 1.7D-07, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.928121 1 Ag s 2 -0.717159 1 Ag s 4 0.416483 1 Ag s 1 0.198116 1 Ag s Vector 3 Occ=2.000000D+00 E=-2.762902D+00 MO Center= -2.2D-01, 3.9D-07, 9.9D-08, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.880460 1 Ag px 10 0.157422 1 Ag px Vector 4 Occ=2.000000D+00 E=-2.743920D+00 MO Center= -2.2D-01, 2.3D-08, 2.8D-07, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.741712 1 Ag py 9 -0.476738 1 Ag pz 11 0.132006 1 Ag py 12 -0.084847 1 Ag pz Vector 5 Occ=2.000000D+00 E=-2.743920D+00 MO Center= -2.2D-01, 1.2D-07, -2.4D-07, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.741712 1 Ag pz 8 0.476738 1 Ag py 12 0.132006 1 Ag pz 11 0.084847 1 Ag py Vector 6 Occ=2.000000D+00 E=-1.197462D+00 MO Center= 1.5D+00, -1.0D-06, -2.5D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.589354 2 O s 56 0.424236 2 O s 48 -0.193888 2 O s 47 -0.125779 2 O s 19 0.092256 1 Ag dxx 7 -0.088747 1 Ag px 25 0.072786 1 Ag dxx 3 -0.072091 1 Ag s 57 -0.064524 2 O px 70 0.046739 2 O dxx Vector 7 Occ=2.000000D+00 E=-7.440509D-01 MO Center= -7.3D-02, 2.5D-05, 3.6D-06, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.074150 1 Ag dxy 26 0.628149 1 Ag dxy 32 0.214896 1 Ag dxy 21 0.154188 1 Ag dxz 54 0.113161 2 O py 58 0.090626 2 O py 27 0.090167 1 Ag dxz 50 0.075705 2 O py 33 0.030847 1 Ag dxz 71 -0.026718 2 O dxy Vector 8 Occ=2.000000D+00 E=-7.440509D-01 MO Center= -7.3D-02, 7.1D-08, 2.7D-06, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.074150 1 Ag dxz 27 0.628149 1 Ag dxz 33 0.214896 1 Ag dxz 20 -0.154188 1 Ag dxy 55 0.113161 2 O pz 59 0.090626 2 O pz 26 -0.090167 1 Ag dxy 51 0.075705 2 O pz 32 -0.030847 1 Ag dxy 72 -0.026718 2 O dxz Vector 9 Occ=2.000000D+00 E=-7.431545D-01 MO Center= 2.8D-01, -2.3D-05, -5.7D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.573941 1 Ag dxx 25 0.352629 1 Ag dxx 22 -0.281934 1 Ag dyy 24 -0.281934 1 Ag dzz 53 -0.194932 2 O px 28 -0.161027 1 Ag dyy 30 -0.161027 1 Ag dzz 52 -0.155608 2 O s 56 -0.144586 2 O s 57 -0.144176 2 O px Vector 10 Occ=2.000000D+00 E=-7.185824D-01 MO Center= -2.2D-01, 2.3D-07, 5.8D-08, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.144537 1 Ag dyz 29 0.665012 1 Ag dyz 35 0.229985 1 Ag dyz Vector 11 Occ=2.000000D+00 E=-7.185823D-01 MO Center= -2.2D-01, 2.3D-07, 5.8D-08, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.572269 1 Ag dyy 24 -0.572269 1 Ag dzz 28 0.332505 1 Ag dyy 30 -0.332505 1 Ag dzz 34 0.114994 1 Ag dyy 36 -0.114994 1 Ag dzz Vector 12 Occ=2.000000D+00 E=-5.608243D-01 MO Center= 1.4D+00, -1.1D-05, -1.9D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.430337 2 O py 58 0.400005 2 O py 20 -0.389131 1 Ag dxy 50 0.293846 2 O py 26 -0.205085 1 Ag dxy 14 0.081889 1 Ag py 55 0.073632 2 O pz 59 0.068442 2 O pz 21 -0.066582 1 Ag dxz 8 -0.064738 1 Ag py Vector 13 Occ=2.000000D+00 E=-5.608243D-01 MO Center= 1.4D+00, 1.4D-08, -9.1D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.430337 2 O pz 59 0.400005 2 O pz 21 -0.389131 1 Ag dxz 51 0.293846 2 O pz 27 -0.205085 1 Ag dxz 15 0.081889 1 Ag pz 54 -0.073632 2 O py 58 -0.068442 2 O py 20 0.066582 1 Ag dxy 9 -0.064738 1 Ag pz Vector 14 Occ=0.000000D+00 E=-4.893116D-01 MO Center= 8.8D-01, 1.8D-05, 4.6D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.609672 1 Ag s 57 -0.343534 2 O px 53 -0.337045 2 O px 3 -0.284449 1 Ag s 19 -0.272257 1 Ag dxx 4 -0.231335 1 Ag s 49 -0.222985 2 O px 31 -0.182864 1 Ag dxx 2 0.179179 1 Ag s 22 0.164280 1 Ag dyy Vector 15 Occ=0.000000D+00 E=-3.533895D-01 MO Center= -5.9D-01, 3.9D-06, 1.0D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.046772 1 Ag s 3 -0.316004 1 Ag s 4 -0.304409 1 Ag s 13 -0.264888 1 Ag px 57 0.234728 2 O px 53 0.203981 2 O px 6 0.197458 1 Ag s 2 0.195214 1 Ag s 7 0.186851 1 Ag px 19 0.159817 1 Ag dxx Vector 16 Occ=0.000000D+00 E=-2.060401D-01 MO Center= -3.6D-01, -1.8D-06, 3.7D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.545580 1 Ag py 17 0.457048 1 Ag py 15 -0.356866 1 Ag pz 18 -0.298957 1 Ag pz 8 -0.208883 1 Ag py 9 0.136632 1 Ag pz 62 -0.090933 2 O py 54 -0.090401 2 O py 58 -0.090068 2 O py 20 0.076370 1 Ag dxy Vector 17 Occ=0.000000D+00 E=-2.060401D-01 MO Center= -3.6D-01, -4.9D-07, -4.3D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.545580 1 Ag pz 18 0.457048 1 Ag pz 14 0.356866 1 Ag py 17 0.298957 1 Ag py 9 -0.208883 1 Ag pz 8 -0.136632 1 Ag py 63 -0.090933 2 O pz 55 -0.090401 2 O pz 59 -0.090068 2 O pz 21 0.076370 1 Ag dxz Vector 18 Occ=0.000000D+00 E=-1.368600D-01 MO Center= 2.3D-01, -5.4D-06, -1.4D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.085091 1 Ag px 6 0.773382 1 Ag s 60 -0.749569 2 O s 13 0.488549 1 Ag px 56 -0.225813 2 O s 52 -0.182200 2 O s 57 0.172694 2 O px 19 0.159943 1 Ag dxx 5 0.156724 1 Ag s 61 0.143171 2 O px Vector 19 Occ=0.000000D+00 E=-7.717936D-02 MO Center= -1.1D+00, 1.9D-05, 4.7D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.563669 1 Ag s 6 -2.127516 1 Ag s 31 -0.779306 1 Ag dxx 34 -0.765520 1 Ag dyy 36 -0.765520 1 Ag dzz 28 -0.431337 1 Ag dyy 30 -0.431337 1 Ag dzz 25 -0.393594 1 Ag dxx 3 -0.386261 1 Ag s 16 0.304309 1 Ag px Vector 20 Occ=0.000000D+00 E=-1.155955D-03 MO Center= -1.6D-01, -4.8D-06, 2.4D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.261317 1 Ag py 17 -1.184331 1 Ag py 15 -0.521634 1 Ag pz 18 0.489795 1 Ag pz 8 -0.233404 1 Ag py 11 -0.137051 1 Ag py 9 0.096527 1 Ag pz 32 -0.065172 1 Ag dxy 12 0.056679 1 Ag pz 62 -0.048090 2 O py Vector 21 Occ=0.000000D+00 E=-1.155955D-03 MO Center= -1.6D-01, -1.1D-06, -3.9D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.261317 1 Ag pz 18 -1.184331 1 Ag pz 14 0.521634 1 Ag py 17 -0.489795 1 Ag py 9 -0.233404 1 Ag pz 12 -0.137051 1 Ag pz 8 -0.096527 1 Ag py 33 -0.065172 1 Ag dxz 11 -0.056679 1 Ag py 63 -0.048090 2 O pz Vector 22 Occ=0.000000D+00 E= 2.350139D-02 MO Center= 2.4D+00, -4.6D-05, -1.2D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.318197 2 O px 5 -0.693101 1 Ag s 31 0.677565 1 Ag dxx 56 -0.580518 2 O s 60 0.387847 2 O s 57 -0.361833 2 O px 34 0.342890 1 Ag dyy 36 0.342890 1 Ag dzz 28 0.235570 1 Ag dyy 30 0.235570 1 Ag dzz Vector 23 Occ=0.000000D+00 E= 3.321704D-02 MO Center= 1.3D+00, 4.6D-05, -1.8D-06, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.490391 2 O py 17 -0.710225 1 Ag py 58 -0.503391 2 O py 32 0.232542 1 Ag dxy 20 -0.151888 1 Ag dxy 54 -0.130705 2 O py 50 -0.124865 2 O py 26 -0.121299 1 Ag dxy 63 -0.058999 2 O pz 8 -0.033529 1 Ag py Vector 24 Occ=0.000000D+00 E= 3.321704D-02 MO Center= 1.3D+00, 6.8D-07, 1.4D-05, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 1.490391 2 O pz 18 -0.710225 1 Ag pz 59 -0.503391 2 O pz 33 0.232542 1 Ag dxz 21 -0.151888 1 Ag dxz 55 -0.130705 2 O pz 51 -0.124865 2 O pz 27 -0.121299 1 Ag dxz 62 0.058999 2 O py 9 -0.033529 1 Ag pz Vector 25 Occ=0.000000D+00 E= 5.420695D-02 MO Center= 8.0D-02, -6.8D-06, -1.7D-06, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.562480 2 O s 56 -2.159117 2 O s 16 -1.904885 1 Ag px 6 -1.641471 1 Ag s 13 0.856807 1 Ag px 61 -0.496341 2 O px 57 0.232623 2 O px 73 0.205942 2 O dyy 75 0.205942 2 O dzz 7 -0.182913 1 Ag px Vector 26 Occ=0.000000D+00 E= 1.361320D-01 MO Center= 9.8D-01, 9.8D-07, 2.5D-07, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.946635 2 O s 61 -2.312737 2 O px 13 -1.872180 1 Ag px 56 -1.534969 2 O s 6 -0.923857 1 Ag s 34 -0.777648 1 Ag dyy 36 -0.777648 1 Ag dzz 5 -0.764605 1 Ag s 25 -0.337847 1 Ag dxx 52 0.225296 2 O s Vector 27 Occ=0.000000D+00 E= 1.511789D-01 MO Center= -2.2D-01, -3.5D-06, -8.7D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.980145 1 Ag dyz 29 -0.625278 1 Ag dyz 23 -0.494984 1 Ag dyz 74 0.036881 2 O dyz Vector 28 Occ=0.000000D+00 E= 1.511798D-01 MO Center= -2.2D-01, -3.5D-06, -8.7D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.990070 1 Ag dyy 36 -0.990070 1 Ag dzz 28 -0.312635 1 Ag dyy 30 0.312635 1 Ag dzz 22 -0.247496 1 Ag dyy 24 0.247496 1 Ag dzz Vector 29 Occ=0.000000D+00 E= 2.441579D-01 MO Center= 9.8D-02, -1.7D-06, 5.2D-08, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.382450 1 Ag dxy 62 -0.832294 2 O py 26 -0.625999 1 Ag dxy 20 -0.472450 1 Ag dxy 17 0.397061 1 Ag py 33 -0.279213 1 Ag dxz 14 0.235294 1 Ag py 58 -0.148221 2 O py 63 0.097541 2 O pz 27 0.073364 1 Ag dxz Vector 30 Occ=0.000000D+00 E= 2.441579D-01 MO Center= 9.8D-02, -4.6D-07, -6.0D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.382450 1 Ag dxz 63 -0.832294 2 O pz 27 -0.625999 1 Ag dxz 21 -0.472450 1 Ag dxz 18 0.397061 1 Ag pz 32 0.279213 1 Ag dxy 15 0.235294 1 Ag pz 59 -0.148221 2 O pz 62 -0.097541 2 O py 26 -0.073364 1 Ag dxy Vector 31 Occ=0.000000D+00 E= 3.526911D-01 MO Center= 9.3D-02, -1.2D-06, -2.9D-07, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -4.247016 1 Ag dxx 60 4.197159 2 O s 5 4.085419 1 Ag s 13 -3.238711 1 Ag px 6 -1.877045 1 Ag s 56 1.497032 2 O s 61 -1.367390 2 O px 57 -1.233162 2 O px 28 -1.225841 1 Ag dyy 30 -1.225841 1 Ag dzz Vector 32 Occ=0.000000D+00 E= 5.697362D-01 MO Center= -1.7D-01, 3.0D-06, 7.7D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.476760 1 Ag s 60 -2.436810 2 O s 31 2.379532 1 Ag dxx 13 1.985814 1 Ag px 56 -1.467082 2 O s 61 1.324206 2 O px 5 1.047568 1 Ag s 2 -0.998293 1 Ag s 25 -0.970693 1 Ag dxx 34 0.956730 1 Ag dyy Vector 33 Occ=0.000000D+00 E= 7.633261D-01 MO Center= 1.8D+00, -1.9D-05, -4.8D-06, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.859176 2 O s 5 6.356537 1 Ag s 60 -3.860408 2 O s 52 -2.424363 2 O s 31 -1.705689 1 Ag dxx 34 -1.585136 1 Ag dyy 36 -1.585136 1 Ag dzz 73 -1.143818 2 O dyy 75 -1.143818 2 O dzz 70 -1.116674 2 O dxx Vector 34 Occ=0.000000D+00 E= 8.350492D-01 MO Center= 1.6D+00, 3.4D-05, 7.4D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.724209 2 O py 62 -0.899789 2 O py 54 -0.814912 2 O py 59 0.374906 2 O pz 32 -0.321661 1 Ag dxy 17 0.304661 1 Ag py 50 -0.257273 2 O py 14 -0.230800 1 Ag py 63 -0.195647 2 O pz 55 -0.177192 2 O pz Vector 35 Occ=0.000000D+00 E= 8.350492D-01 MO Center= 1.6D+00, -2.5D-07, 1.1D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.724209 2 O pz 63 -0.899789 2 O pz 55 -0.814912 2 O pz 58 -0.374906 2 O py 33 -0.321661 1 Ag dxz 18 0.304661 1 Ag pz 51 -0.257273 2 O pz 15 -0.230800 1 Ag pz 62 0.195647 2 O py 54 0.177192 2 O py Vector 36 Occ=0.000000D+00 E= 8.698068D-01 MO Center= 1.2D+00, -1.6D-05, -4.1D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 33.075383 1 Ag s 34 -9.233682 1 Ag dyy 36 -9.233682 1 Ag dzz 31 -7.822258 1 Ag dxx 28 -4.235086 1 Ag dyy 30 -4.235086 1 Ag dzz 56 -4.036220 2 O s 25 -3.881469 1 Ag dxx 4 -3.355965 1 Ag s 57 2.306663 2 O px Vector 37 Occ=0.000000D+00 E= 1.020385D+00 MO Center= -2.0D-01, 3.0D-06, 7.6D-07, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 50.603135 1 Ag s 31 -14.700881 1 Ag dxx 34 -14.205176 1 Ag dyy 36 -14.205176 1 Ag dzz 25 -7.093088 1 Ag dxx 28 -6.899968 1 Ag dyy 30 -6.899968 1 Ag dzz 4 -3.759706 1 Ag s 6 -3.197792 1 Ag s 19 -2.412960 1 Ag dxx Vector 38 Occ=0.000000D+00 E= 1.205939D+00 MO Center= 5.8D-01, -1.1D-06, 1.4D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.861334 1 Ag py 14 -1.308749 1 Ag py 71 -1.089369 2 O dxy 8 -0.855446 1 Ag py 32 -0.619864 1 Ag dxy 17 0.338495 1 Ag py 26 0.322803 1 Ag dxy 62 0.289371 2 O py 43 -0.256147 1 Ag fyyy 45 -0.256147 1 Ag fyzz Vector 39 Occ=0.000000D+00 E= 1.205939D+00 MO Center= 5.8D-01, 1.1D-06, -1.3D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.861334 1 Ag pz 15 -1.308749 1 Ag pz 72 -1.089369 2 O dxz 9 -0.855446 1 Ag pz 33 -0.619864 1 Ag dxz 18 0.338495 1 Ag pz 27 0.322803 1 Ag dxz 63 0.289371 2 O pz 44 -0.256147 1 Ag fyyz 46 -0.256147 1 Ag fzzz Vector 40 Occ=0.000000D+00 E= 1.220640D+00 MO Center= 2.7D-01, -8.7D-07, -2.2D-07, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 55.528335 1 Ag s 34 -15.151445 1 Ag dyy 36 -15.151445 1 Ag dzz 31 -14.450178 1 Ag dxx 25 -7.059632 1 Ag dxx 28 -7.016083 1 Ag dyy 30 -7.016083 1 Ag dzz 4 -5.992270 1 Ag s 60 -3.498911 2 O s 6 -2.496650 1 Ag s Vector 41 Occ=0.000000D+00 E= 1.267491D+00 MO Center= 1.6D+00, -6.2D-07, -1.6D-07, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 1.731802 2 O dyz 35 -0.213210 1 Ag dyz 41 0.141829 1 Ag fxyz 23 0.056314 1 Ag dyz Vector 42 Occ=0.000000D+00 E= 1.267491D+00 MO Center= 1.6D+00, -6.2D-07, -1.6D-07, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.865901 2 O dyy 75 -0.865901 2 O dzz 34 -0.106605 1 Ag dyy 36 0.106605 1 Ag dzz 40 0.070914 1 Ag fxyy 42 -0.070914 1 Ag fxzz 22 0.028158 1 Ag dyy 24 -0.028158 1 Ag dzz Vector 43 Occ=0.000000D+00 E= 1.304265D+00 MO Center= 5.9D-01, 1.1D-06, 4.3D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.469067 1 Ag py 71 1.304325 2 O dxy 8 -0.739334 1 Ag py 32 0.724239 1 Ag dxy 14 -0.686211 1 Ag py 26 -0.607854 1 Ag dxy 38 -0.455144 1 Ag fxxy 20 0.421086 1 Ag dxy 17 0.362451 1 Ag py 62 -0.252246 2 O py Vector 44 Occ=0.000000D+00 E= 1.304265D+00 MO Center= 5.9D-01, 1.8D-06, 3.1D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.469067 1 Ag pz 72 1.304325 2 O dxz 9 -0.739334 1 Ag pz 33 0.724239 1 Ag dxz 15 -0.686211 1 Ag pz 27 -0.607854 1 Ag dxz 39 -0.455144 1 Ag fxxz 21 0.421086 1 Ag dxz 18 0.362451 1 Ag pz 63 -0.252246 2 O pz Vector 45 Occ=0.000000D+00 E= 1.631277D+00 MO Center= -1.5D-01, 5.6D-07, 1.4D-07, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.903072 1 Ag s 31 -2.165098 1 Ag dxx 28 -1.494289 1 Ag dyy 30 -1.494289 1 Ag dzz 10 -1.408479 1 Ag px 19 -1.247032 1 Ag dxx 34 -1.220809 1 Ag dyy 36 -1.220809 1 Ag dzz 57 -0.653829 2 O px 13 0.594828 1 Ag px Vector 46 Occ=0.000000D+00 E= 1.714489D+00 MO Center= -2.2D-01, -1.9D-06, -4.7D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.735157 1 Ag dyz 23 -1.886996 1 Ag dyz 35 -1.266206 1 Ag dyz 74 0.063752 2 O dyz Vector 47 Occ=0.000000D+00 E= 1.714497D+00 MO Center= -2.2D-01, -1.9D-06, -4.7D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.367580 1 Ag dyy 30 -1.367580 1 Ag dzz 22 -0.943497 1 Ag dyy 24 0.943497 1 Ag dzz 34 -0.633106 1 Ag dyy 36 0.633106 1 Ag dzz 73 0.031877 2 O dyy 75 -0.031877 2 O dzz Vector 48 Occ=0.000000D+00 E= 1.808265D+00 MO Center= -8.1D-02, -1.6D-06, 1.7D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.694723 1 Ag dxy 20 -1.785917 1 Ag dxy 32 -1.322565 1 Ag dxy 27 -0.601287 1 Ag dxz 71 0.466105 2 O dxy 21 0.398501 1 Ag dxz 38 -0.301659 1 Ag fxxy 33 0.295110 1 Ag dxz 62 0.283435 2 O py 11 0.144191 1 Ag py Vector 49 Occ=0.000000D+00 E= 1.808265D+00 MO Center= -8.1D-02, -5.5D-07, -7.1D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.694723 1 Ag dxz 21 -1.785917 1 Ag dxz 33 -1.322565 1 Ag dxz 26 0.601287 1 Ag dxy 72 0.466105 2 O dxz 20 -0.398501 1 Ag dxy 39 -0.301659 1 Ag fxxz 32 -0.295110 1 Ag dxy 63 0.283435 2 O pz 12 0.144191 1 Ag pz Vector 50 Occ=0.000000D+00 E= 2.076124D+00 MO Center= 5.6D-02, -1.1D-06, -2.7D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.092991 1 Ag s 34 -2.919910 1 Ag dyy 36 -2.919910 1 Ag dzz 25 -2.512188 1 Ag dxx 4 -1.887363 1 Ag s 60 -1.653593 2 O s 31 -1.498490 1 Ag dxx 13 1.351317 1 Ag px 10 -1.299507 1 Ag px 40 -0.865876 1 Ag fxyy Vector 51 Occ=0.000000D+00 E= 2.211189D+00 MO Center= -2.2D-01, -2.4D-08, -6.1D-09, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.870399 1 Ag fxyz 74 -0.074431 2 O dyz Vector 52 Occ=0.000000D+00 E= 2.211190D+00 MO Center= -2.2D-01, -2.4D-08, -6.1D-09, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.935200 1 Ag fxyy 42 -1.935200 1 Ag fxzz 73 -0.037216 2 O dyy 75 0.037216 2 O dzz Vector 53 Occ=0.000000D+00 E= 2.215917D+00 MO Center= -2.2D-01, -4.2D-07, -1.1D-07, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.676247 1 Ag fyyz 45 -1.677848 1 Ag fyzz 43 0.559287 1 Ag fyyy 46 -0.558753 1 Ag fzzz Vector 54 Occ=0.000000D+00 E= 2.215917D+00 MO Center= -2.2D-01, -4.2D-07, -1.1D-07, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.677848 1 Ag fyyz 45 1.676247 1 Ag fyzz 43 -0.558753 1 Ag fyyy 46 -0.559287 1 Ag fzzz Vector 55 Occ=0.000000D+00 E= 2.271747D+00 MO Center= -1.1D-01, -4.5D-07, -8.2D-08, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.388598 1 Ag fxxy 43 -0.587050 1 Ag fyyy 45 -0.587071 1 Ag fyzz 71 0.424518 2 O dxy 39 0.291166 1 Ag fxxz 26 0.221621 1 Ag dxy 58 -0.204255 2 O py 20 -0.152525 1 Ag dxy 32 0.097044 1 Ag dxy 14 0.084131 1 Ag py Vector 56 Occ=0.000000D+00 E= 2.271747D+00 MO Center= -1.1D-01, -2.1D-07, -8.3D-08, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.388598 1 Ag fxxz 44 -0.587071 1 Ag fyyz 46 -0.587050 1 Ag fzzz 72 0.424518 2 O dxz 38 -0.291166 1 Ag fxxy 27 0.221621 1 Ag dxz 59 -0.204255 2 O pz 21 -0.152525 1 Ag dxz 33 0.097044 1 Ag dxz 15 0.084131 1 Ag pz Vector 57 Occ=0.000000D+00 E= 2.584083D+00 MO Center= 8.1D-01, -3.7D-07, -9.4D-08, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.114055 2 O s 4 -4.198488 1 Ag s 5 -2.043474 1 Ag s 73 -1.890069 2 O dyy 75 -1.890069 2 O dzz 57 -1.444393 2 O px 19 1.356361 1 Ag dxx 3 1.288978 1 Ag s 52 -1.164772 2 O s 13 -0.989236 1 Ag px Vector 58 Occ=0.000000D+00 E= 2.842344D+00 MO Center= 1.0D+00, -2.6D-07, -6.6D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.515572 1 Ag s 5 6.005408 1 Ag s 56 5.503776 2 O s 60 -2.278652 2 O s 3 -2.236218 1 Ag s 19 -2.047093 1 Ag dxx 70 -1.991211 2 O dxx 22 -1.822215 1 Ag dyy 24 -1.822215 1 Ag dzz 28 -1.778690 1 Ag dyy Vector 59 Occ=0.000000D+00 E= 3.003868D+00 MO Center= -6.3D-02, 3.3D-07, 8.3D-08, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 13.886368 1 Ag s 4 12.916454 1 Ag s 25 -4.505028 1 Ag dxx 3 -4.357556 1 Ag s 22 -4.052759 1 Ag dyy 24 -4.052759 1 Ag dzz 19 -3.596391 1 Ag dxx 28 -3.440707 1 Ag dyy 30 -3.440707 1 Ag dzz 34 -3.278833 1 Ag dyy Vector 60 Occ=0.000000D+00 E= 4.742432D+00 MO Center= 1.6D+00, 2.8D-06, 7.0D-07, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.497125 2 O py 50 -1.236242 2 O py 58 -0.901923 2 O py 55 0.372320 2 O pz 62 0.369248 2 O py 51 -0.307441 2 O pz 59 -0.224299 2 O pz 17 -0.100862 1 Ag py 63 0.091828 2 O pz 43 -0.090790 1 Ag fyyy Vector 61 Occ=0.000000D+00 E= 4.742432D+00 MO Center= 1.6D+00, 2.0D-08, 1.6D-08, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.497125 2 O pz 51 -1.236242 2 O pz 59 -0.901923 2 O pz 54 -0.372320 2 O py 63 0.369248 2 O pz 50 0.307441 2 O py 58 0.224299 2 O py 18 -0.100862 1 Ag pz 62 -0.091828 2 O py 44 -0.090790 1 Ag fyyz Vector 62 Occ=0.000000D+00 E= 4.802586D+00 MO Center= 1.5D+00, -2.4D-06, -6.1D-07, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.125552 1 Ag s 31 -1.695637 1 Ag dxx 53 1.576353 2 O px 56 1.405621 2 O s 57 -1.368702 2 O px 4 -1.298498 1 Ag s 49 -1.234738 2 O px 34 -1.116646 1 Ag dyy 36 -1.116646 1 Ag dzz 10 -0.608099 1 Ag px Vector 63 Occ=0.000000D+00 E= 5.290310D+00 MO Center= -2.2D-01, -3.2D-07, -1.5D-07, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -1.985153 1 Ag fxxy 43 -1.988072 1 Ag fyyy 45 -1.988073 1 Ag fyzz 11 1.863680 1 Ag py 8 1.501339 1 Ag py 39 -0.967907 1 Ag fxxz 44 -0.969331 1 Ag fyyz 46 -0.969330 1 Ag fzzz 12 0.908680 1 Ag pz 9 0.732013 1 Ag pz Vector 64 Occ=0.000000D+00 E= 5.290310D+00 MO Center= -2.2D-01, -4.9D-08, 5.7D-08, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.985153 1 Ag fxxz 44 -1.988073 1 Ag fyyz 46 -1.988072 1 Ag fzzz 12 1.863680 1 Ag pz 9 1.501339 1 Ag pz 38 0.967907 1 Ag fxxy 43 0.969330 1 Ag fyyy 45 0.969331 1 Ag fyzz 11 -0.908680 1 Ag py 8 -0.732013 1 Ag py Vector 65 Occ=0.000000D+00 E= 5.664519D+00 MO Center= 2.0D-02, -3.6D-07, -9.0D-08, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.309368 1 Ag s 10 -2.599874 1 Ag px 40 2.355475 1 Ag fxyy 42 2.355475 1 Ag fxzz 37 2.185493 1 Ag fxxx 7 -1.461386 1 Ag px 13 1.419489 1 Ag px 25 -1.312385 1 Ag dxx 34 -1.290495 1 Ag dyy 36 -1.290495 1 Ag dzz Vector 66 Occ=0.000000D+00 E= 6.487924D+00 MO Center= 1.6D+00, 7.7D-07, 2.0D-07, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.949664 2 O dyz 74 -0.910264 2 O dyz 35 0.076787 1 Ag dyz 41 0.037085 1 Ag fxyz 29 -0.026861 1 Ag dyz Vector 67 Occ=0.000000D+00 E= 6.487925D+00 MO Center= 1.6D+00, 7.7D-07, 2.0D-07, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.974832 2 O dyy 69 -0.974832 2 O dzz 73 -0.455132 2 O dyy 75 0.455132 2 O dzz 34 0.038394 1 Ag dyy 36 -0.038394 1 Ag dzz Vector 68 Occ=0.000000D+00 E= 6.529567D+00 MO Center= 1.6D+00, -4.4D-07, -1.2D-07, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.911915 2 O dxy 71 -0.979862 2 O dxy 66 0.444226 2 O dxz 72 -0.227667 2 O dxz 32 -0.157671 1 Ag dxy 43 0.122490 1 Ag fyyy 45 0.122490 1 Ag fyzz 26 -0.111965 1 Ag dxy 11 -0.106519 1 Ag py 58 0.066208 2 O py Vector 69 Occ=0.000000D+00 E= 6.529567D+00 MO Center= 1.6D+00, -6.7D-07, -1.7D-07, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.911915 2 O dxz 72 -0.979862 2 O dxz 65 -0.444226 2 O dxy 71 0.227667 2 O dxy 33 -0.157671 1 Ag dxz 44 0.122490 1 Ag fyyz 46 0.122490 1 Ag fzzz 27 -0.111965 1 Ag dxz 12 -0.106519 1 Ag pz 59 0.066208 2 O pz Vector 70 Occ=0.000000D+00 E= 6.897074D+00 MO Center= 1.6D+00, -1.0D-07, -2.5D-08, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.348199 2 O s 64 -1.175544 2 O dxx 10 -0.846960 1 Ag px 4 0.827574 1 Ag s 57 -0.796648 2 O px 70 0.662009 2 O dxx 73 -0.659946 2 O dyy 75 -0.659946 2 O dzz 25 -0.581812 1 Ag dxx 67 0.574237 2 O dyy Vector 71 Occ=0.000000D+00 E= 9.209227D+00 MO Center= -3.0D-01, -1.1D-08, -2.7D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.953993 1 Ag s 19 -13.805479 1 Ag dxx 22 -13.872893 1 Ag dyy 24 -13.872893 1 Ag dzz 2 -11.813299 1 Ag s 5 10.374022 1 Ag s 25 -4.138484 1 Ag dxx 28 -3.943766 1 Ag dyy 30 -3.943766 1 Ag dzz 3 3.788544 1 Ag s Vector 72 Occ=0.000000D+00 E= 1.723224D+01 MO Center= 1.6D+00, -2.2D-09, -5.5D-10, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 7.983127 2 O s 56 5.050746 2 O s 64 -3.286220 2 O dxx 67 -3.292684 2 O dyy 69 -3.292684 2 O dzz 70 -2.491013 2 O dxx 73 -2.485758 2 O dyy 75 -2.485758 2 O dzz 48 -1.985468 2 O s 60 -1.268927 2 O s Vector 73 Occ=0.000000D+00 E= 4.596079D+01 MO Center= -2.4D-01, 5.8D-11, 1.6D-11, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 20.031527 1 Ag s 2 -12.132504 1 Ag s 19 -9.312178 1 Ag dxx 22 -9.340391 1 Ag dyy 24 -9.340391 1 Ag dzz 5 7.025692 1 Ag s 3 5.657697 1 Ag s 1 3.999852 1 Ag s 25 -2.476461 1 Ag dxx 28 -2.386234 1 Ag dyy Vector 74 Occ=0.000000D+00 E= 6.558124D+01 MO Center= 1.6D+00, 2.1D-10, 5.2D-11, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.356490 2 O s 56 4.764227 2 O s 48 -4.225345 2 O s 47 2.688641 2 O s 64 -2.226767 2 O dxx 67 -2.228039 2 O dyy 69 -2.228039 2 O dzz 70 -2.130215 2 O dxx 73 -2.127890 2 O dyy 75 -2.127890 2 O dzz Vector 75 Occ=0.000000D+00 E= 1.145999D+02 MO Center= -2.3D-01, 1.5D-11, 3.9D-12, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.308778 1 Ag s 2 -5.339827 1 Ag s 19 -3.450709 1 Ag dxx 22 -3.460158 1 Ag dyy 24 -3.460158 1 Ag dzz 1 3.192623 1 Ag s 5 2.454057 1 Ag s 3 2.340617 1 Ag s 25 -0.878478 1 Ag dxx 28 -0.848032 1 Ag dyy center of mass -------------- x = 0.03564461 y = 0.00000000 z = -0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 171.019209964755 0.000000000000 0.000000000000 0.000000000000 171.019209964755 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -13.000000 -13.000000 27.000000 1 1 0 0 -1.283253 -8.986836 -8.986836 16.690419 1 0 1 0 0.000033 0.000016 0.000016 0.000000 1 0 0 1 0.000008 0.000004 0.000004 -0.000000 2 2 0 0 -14.865896 -47.190882 -47.190882 79.515868 2 1 1 0 -0.000189 -0.000094 -0.000094 0.000000 2 1 0 1 -0.000048 -0.000024 -0.000024 -0.000000 2 0 2 0 -14.969539 -7.484770 -7.484770 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -14.969539 -7.484770 -7.484770 0.000000 Line search: step= 1.00 grad=-3.4D-10 hess=-1.3D-09 energy= -221.610594 mode=accept new step= 1.00 predicted energy= -221.610594 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 no constraints, skipping 0.000000000000000E+000 -------- Step 3 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Ag 47.0000 -0.22259445 0.00000000 -0.00000000 2 O 8.0000 1.63268554 0.00000000 -0.00000000 Atomic Mass ----------- Ag 106.905090 O 15.994910 Effective nuclear repulsion energy (a.u.) 107.2456158995 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 4.9124279656 0.0000000000 -0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Ag Def2-TZVP 14 46 6s4p3d1f O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 26 Alpha electrons : 13 Beta electrons : 13 Charge : 1 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: 75 number of shells: 25 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. --- ---------- --------- --------- --------- Ag 1.60 123 9.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 172 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Time after variat. SCF: 38.4 Time prior to 1st pass: 38.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62241934 Stack Space remaining (MW): 62.26 62258708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -221.6105936500 -2.65D+02 1.49D-06 3.22D-09 38.9 d= 0,ls=0.0,diis 2 -221.6105936483 1.71D-09 9.98D-07 2.36D-08 39.3 Total DFT energy = -221.610593648286 One electron energy = -442.108761119628 Coulomb energy = 199.439446367705 Exchange-Corr. energy = -22.295889579139 Nuclear repulsion energy = 43.354610682776 Numeric. integr. density = 25.999994107253 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.951631D+01 MO Center= 1.6D+00, -1.0D-08, -2.7D-09, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.552694 2 O s 48 0.465047 2 O s Vector 2 Occ=2.000000D+00 E=-4.164696D+00 MO Center= -2.2D-01, 8.4D-07, 2.1D-07, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.928120 1 Ag s 2 -0.717159 1 Ag s 4 0.416484 1 Ag s 1 0.198116 1 Ag s Vector 3 Occ=2.000000D+00 E=-2.762898D+00 MO Center= -2.2D-01, 4.8D-07, 1.2D-07, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.880460 1 Ag px 10 0.157422 1 Ag px Vector 4 Occ=2.000000D+00 E=-2.743917D+00 MO Center= -2.2D-01, -4.7D-08, 3.2D-07, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.794172 1 Ag py 9 -0.383023 1 Ag pz 11 0.141343 1 Ag py 12 -0.068169 1 Ag pz Vector 5 Occ=2.000000D+00 E=-2.743917D+00 MO Center= -2.2D-01, 2.2D-07, -2.7D-07, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.794172 1 Ag pz 8 0.383023 1 Ag py 12 0.141343 1 Ag pz 11 0.068169 1 Ag py Vector 6 Occ=2.000000D+00 E=-1.197465D+00 MO Center= 1.5D+00, -1.2D-06, -3.1D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.589356 2 O s 56 0.424236 2 O s 48 -0.193888 2 O s 47 -0.125779 2 O s 19 0.092255 1 Ag dxx 7 -0.088747 1 Ag px 25 0.072784 1 Ag dxx 3 -0.072090 1 Ag s 57 -0.064523 2 O px 70 0.046739 2 O dxx Vector 7 Occ=2.000000D+00 E=-7.440486D-01 MO Center= -7.3D-02, 3.0D-05, 5.6D-06, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.067556 1 Ag dxy 26 0.624294 1 Ag dxy 32 0.213578 1 Ag dxy 21 0.194641 1 Ag dxz 27 0.113824 1 Ag dxz 54 0.112472 2 O py 58 0.090074 2 O py 50 0.075244 2 O py 33 0.038940 1 Ag dxz 71 -0.026555 2 O dxy Vector 8 Occ=2.000000D+00 E=-7.440486D-01 MO Center= -7.3D-02, 1.7D-07, 2.1D-06, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.067557 1 Ag dxz 27 0.624294 1 Ag dxz 33 0.213578 1 Ag dxz 20 -0.194641 1 Ag dxy 26 -0.113824 1 Ag dxy 55 0.112472 2 O pz 59 0.090074 2 O pz 51 0.075244 2 O pz 32 -0.038940 1 Ag dxy 72 -0.026555 2 O dxz Vector 9 Occ=2.000000D+00 E=-7.431535D-01 MO Center= 2.8D-01, -2.8D-05, -7.1D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.573938 1 Ag dxx 25 0.352628 1 Ag dxx 22 -0.281932 1 Ag dyy 24 -0.281932 1 Ag dzz 53 -0.194936 2 O px 28 -0.161027 1 Ag dyy 30 -0.161027 1 Ag dzz 52 -0.155607 2 O s 56 -0.144583 2 O s 57 -0.144179 2 O px Vector 10 Occ=2.000000D+00 E=-7.185796D-01 MO Center= -2.2D-01, 2.8D-07, 7.1D-08, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.144536 1 Ag dyz 29 0.665012 1 Ag dyz 35 0.229986 1 Ag dyz Vector 11 Occ=2.000000D+00 E=-7.185795D-01 MO Center= -2.2D-01, 2.8D-07, 7.1D-08, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.572268 1 Ag dyy 24 -0.572268 1 Ag dzz 28 0.332505 1 Ag dyy 30 -0.332505 1 Ag dzz 34 0.114995 1 Ag dyy 36 -0.114995 1 Ag dzz Vector 12 Occ=2.000000D+00 E=-5.608274D-01 MO Center= 1.4D+00, -1.4D-05, -2.8D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.428036 2 O py 58 0.397865 2 O py 20 -0.387061 1 Ag dxy 50 0.292275 2 O py 26 -0.203995 1 Ag dxy 55 0.086000 2 O pz 14 0.081450 1 Ag py 59 0.079938 2 O pz 21 -0.077767 1 Ag dxz 8 -0.064391 1 Ag py Vector 13 Occ=2.000000D+00 E=-5.608274D-01 MO Center= 1.4D+00, -3.1D-08, -7.2D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.428036 2 O pz 59 0.397865 2 O pz 21 -0.387061 1 Ag dxz 51 0.292275 2 O pz 27 -0.203995 1 Ag dxz 54 -0.086000 2 O py 15 0.081450 1 Ag pz 58 -0.079938 2 O py 20 0.077767 1 Ag dxy 9 -0.064391 1 Ag pz Vector 14 Occ=0.000000D+00 E=-4.893130D-01 MO Center= 8.8D-01, 2.3D-05, 5.7D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.609659 1 Ag s 57 -0.343535 2 O px 53 -0.337046 2 O px 3 -0.284444 1 Ag s 19 -0.272263 1 Ag dxx 4 -0.231331 1 Ag s 49 -0.222986 2 O px 31 -0.182865 1 Ag dxx 2 0.179176 1 Ag s 22 0.164283 1 Ag dyy Vector 15 Occ=0.000000D+00 E=-3.533891D-01 MO Center= -5.9D-01, 4.9D-06, 1.2D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.046779 1 Ag s 3 -0.316006 1 Ag s 4 -0.304411 1 Ag s 13 -0.264886 1 Ag px 57 0.234725 2 O px 53 0.203978 2 O px 6 0.197460 1 Ag s 2 0.195215 1 Ag s 7 0.186849 1 Ag px 19 0.159816 1 Ag dxx Vector 16 Occ=0.000000D+00 E=-2.060396D-01 MO Center= -3.6D-01, -3.4D-06, 4.3D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.583755 1 Ag py 17 0.489031 1 Ag py 15 -0.290239 1 Ag pz 18 -0.243143 1 Ag pz 8 -0.223500 1 Ag py 9 0.111123 1 Ag pz 62 -0.097295 2 O py 54 -0.096726 2 O py 58 -0.096370 2 O py 20 0.081713 1 Ag dxy Vector 17 Occ=0.000000D+00 E=-2.060396D-01 MO Center= -3.6D-01, 5.3D-07, -5.0D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.583755 1 Ag pz 18 0.489031 1 Ag pz 14 0.290239 1 Ag py 17 0.243143 1 Ag py 9 -0.223500 1 Ag pz 8 -0.111123 1 Ag py 63 -0.097295 2 O pz 55 -0.096726 2 O pz 59 -0.096370 2 O pz 21 0.081713 1 Ag dxz Vector 18 Occ=0.000000D+00 E=-1.368599D-01 MO Center= 2.3D-01, -6.6D-06, -1.7D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.085089 1 Ag px 6 0.773382 1 Ag s 60 -0.749564 2 O s 13 0.488549 1 Ag px 56 -0.225815 2 O s 52 -0.182200 2 O s 57 0.172692 2 O px 19 0.159943 1 Ag dxx 5 0.156712 1 Ag s 61 0.143172 2 O px Vector 19 Occ=0.000000D+00 E=-7.717902D-02 MO Center= -1.1D+00, 2.3D-05, 5.8D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.563678 1 Ag s 6 -2.127516 1 Ag s 31 -0.779308 1 Ag dxx 34 -0.765522 1 Ag dyy 36 -0.765522 1 Ag dzz 28 -0.431339 1 Ag dyy 30 -0.431339 1 Ag dzz 25 -0.393595 1 Ag dxx 3 -0.386261 1 Ag s 16 0.304310 1 Ag px Vector 20 Occ=0.000000D+00 E=-1.155578D-03 MO Center= -1.6D-01, -7.1D-06, 1.9D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.331710 1 Ag py 17 -1.250421 1 Ag py 15 -0.299294 1 Ag pz 18 0.281024 1 Ag pz 8 -0.246429 1 Ag py 11 -0.144700 1 Ag py 32 -0.068809 1 Ag dxy 9 0.055383 1 Ag pz 62 -0.050782 2 O py 12 0.032521 1 Ag pz Vector 21 Occ=0.000000D+00 E=-1.155578D-03 MO Center= -1.6D-01, -1.9D-07, -3.8D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.331710 1 Ag pz 18 -1.250421 1 Ag pz 14 0.299294 1 Ag py 17 -0.281024 1 Ag py 9 -0.246429 1 Ag pz 12 -0.144700 1 Ag pz 33 -0.068809 1 Ag dxz 8 -0.055383 1 Ag py 63 -0.050782 2 O pz 11 -0.032521 1 Ag py Vector 22 Occ=0.000000D+00 E= 2.350048D-02 MO Center= 2.4D+00, -5.7D-05, -1.4D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.318196 2 O px 5 -0.693074 1 Ag s 31 0.677557 1 Ag dxx 56 -0.580531 2 O s 60 0.387875 2 O s 57 -0.361829 2 O px 34 0.342887 1 Ag dyy 36 0.342887 1 Ag dzz 28 0.235567 1 Ag dyy 30 0.235567 1 Ag dzz Vector 23 Occ=0.000000D+00 E= 3.321644D-02 MO Center= 1.3D+00, 5.8D-05, 3.8D-06, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.488399 2 O py 17 -0.709283 1 Ag py 58 -0.502715 2 O py 32 0.232226 1 Ag dxy 20 -0.151685 1 Ag dxy 54 -0.130530 2 O py 50 -0.124698 2 O py 26 -0.121136 1 Ag dxy 63 0.097045 2 O pz 18 -0.046246 1 Ag pz Vector 24 Occ=0.000000D+00 E= 3.321644D-02 MO Center= 1.3D+00, -5.2D-07, 1.1D-05, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 1.488399 2 O pz 18 -0.709283 1 Ag pz 59 -0.502715 2 O pz 33 0.232226 1 Ag dxz 21 -0.151685 1 Ag dxz 55 -0.130530 2 O pz 51 -0.124698 2 O pz 27 -0.121136 1 Ag dxz 62 -0.097045 2 O py 17 0.046246 1 Ag py Vector 25 Occ=0.000000D+00 E= 5.420690D-02 MO Center= 8.0D-02, -8.3D-06, -2.1D-06, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.562488 2 O s 56 -2.159110 2 O s 16 -1.904887 1 Ag px 6 -1.641471 1 Ag s 13 0.856801 1 Ag px 61 -0.496361 2 O px 57 0.232625 2 O px 73 0.205941 2 O dyy 75 0.205941 2 O dzz 7 -0.182913 1 Ag px Vector 26 Occ=0.000000D+00 E= 1.361319D-01 MO Center= 9.8D-01, 1.2D-06, 3.0D-07, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.946635 2 O s 61 -2.312736 2 O px 13 -1.872192 1 Ag px 56 -1.534957 2 O s 6 -0.923857 1 Ag s 34 -0.777647 1 Ag dyy 36 -0.777647 1 Ag dzz 5 -0.764607 1 Ag s 25 -0.337847 1 Ag dxx 52 0.225295 2 O s Vector 27 Occ=0.000000D+00 E= 1.511797D-01 MO Center= -2.2D-01, -4.3D-06, -1.1D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.980145 1 Ag dyz 29 -0.625280 1 Ag dyz 23 -0.494984 1 Ag dyz 74 0.036882 2 O dyz Vector 28 Occ=0.000000D+00 E= 1.511806D-01 MO Center= -2.2D-01, -4.3D-06, -1.1D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.990071 1 Ag dyy 36 -0.990071 1 Ag dzz 28 -0.312636 1 Ag dyy 30 0.312636 1 Ag dzz 22 -0.247496 1 Ag dyy 24 0.247496 1 Ag dzz Vector 29 Occ=0.000000D+00 E= 2.441585D-01 MO Center= 9.8D-02, -2.2D-06, -1.5D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.398546 1 Ag dxy 62 -0.837914 2 O py 26 -0.630230 1 Ag dxy 20 -0.475642 1 Ag dxy 17 0.399743 1 Ag py 14 0.236882 1 Ag py 58 -0.149223 2 O py 8 -0.033750 1 Ag py 33 0.031774 1 Ag dxz Vector 30 Occ=0.000000D+00 E= 2.441585D-01 MO Center= 9.8D-02, -4.8D-07, -5.2D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.398546 1 Ag dxz 63 -0.837914 2 O pz 27 -0.630230 1 Ag dxz 21 -0.475642 1 Ag dxz 18 0.399743 1 Ag pz 15 0.236882 1 Ag pz 59 -0.149223 2 O pz 9 -0.033750 1 Ag pz 32 -0.031774 1 Ag dxy Vector 31 Occ=0.000000D+00 E= 3.526915D-01 MO Center= 9.3D-02, -1.4D-06, -3.6D-07, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -4.247020 1 Ag dxx 60 4.197149 2 O s 5 4.085432 1 Ag s 13 -3.238708 1 Ag px 6 -1.877042 1 Ag s 56 1.497039 2 O s 61 -1.367388 2 O px 57 -1.233160 2 O px 28 -1.225842 1 Ag dyy 30 -1.225842 1 Ag dzz Vector 32 Occ=0.000000D+00 E= 5.697371D-01 MO Center= -1.7D-01, 3.7D-06, 9.5D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.476766 1 Ag s 60 -2.436800 2 O s 31 2.379537 1 Ag dxx 13 1.985812 1 Ag px 56 -1.467089 2 O s 61 1.324203 2 O px 5 1.047541 1 Ag s 2 -0.998293 1 Ag s 25 -0.970691 1 Ag dxx 34 0.956737 1 Ag dyy Vector 33 Occ=0.000000D+00 E= 7.633242D-01 MO Center= 1.8D+00, -2.3D-05, -5.9D-06, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.859142 2 O s 5 6.356598 1 Ag s 60 -3.860419 2 O s 52 -2.424353 2 O s 31 -1.705690 1 Ag dxx 34 -1.585152 1 Ag dyy 36 -1.585152 1 Ag dzz 73 -1.143813 2 O dyy 75 -1.143813 2 O dzz 70 -1.116668 2 O dxx Vector 34 Occ=0.000000D+00 E= 8.350470D-01 MO Center= 1.6D+00, 4.2D-05, 9.5D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.719705 2 O py 62 -0.897440 2 O py 54 -0.812782 2 O py 59 0.395053 2 O pz 32 -0.320820 1 Ag dxy 17 0.303865 1 Ag py 50 -0.256601 2 O py 14 -0.230196 1 Ag py 63 -0.206161 2 O pz 55 -0.186713 2 O pz Vector 35 Occ=0.000000D+00 E= 8.350470D-01 MO Center= 1.6D+00, -2.2D-07, 9.0D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.719705 2 O pz 63 -0.897440 2 O pz 55 -0.812782 2 O pz 58 -0.395053 2 O py 33 -0.320820 1 Ag dxz 18 0.303865 1 Ag pz 51 -0.256601 2 O pz 15 -0.230196 1 Ag pz 62 0.206161 2 O py 54 0.186713 2 O py Vector 36 Occ=0.000000D+00 E= 8.698053D-01 MO Center= 1.2D+00, -2.0D-05, -5.1D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 33.075092 1 Ag s 34 -9.233603 1 Ag dyy 36 -9.233603 1 Ag dzz 31 -7.822175 1 Ag dxx 28 -4.235047 1 Ag dyy 30 -4.235047 1 Ag dzz 56 -4.036270 2 O s 25 -3.881430 1 Ag dxx 4 -3.355942 1 Ag s 57 2.306666 2 O px Vector 37 Occ=0.000000D+00 E= 1.020385D+00 MO Center= -2.0D-01, 3.7D-06, 9.4D-07, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 50.603270 1 Ag s 31 -14.700915 1 Ag dxx 34 -14.205212 1 Ag dyy 36 -14.205212 1 Ag dzz 25 -7.093106 1 Ag dxx 28 -6.899987 1 Ag dyy 30 -6.899987 1 Ag dzz 4 -3.759714 1 Ag s 6 -3.197797 1 Ag s 19 -2.412968 1 Ag dxx Vector 38 Occ=0.000000D+00 E= 1.205939D+00 MO Center= 5.8D-01, -1.3D-06, -1.1D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.849146 1 Ag py 14 -1.300185 1 Ag py 71 -1.082275 2 O dxy 8 -0.849844 1 Ag py 32 -0.615826 1 Ag dxy 17 0.336276 1 Ag py 26 0.320703 1 Ag dxy 62 0.287483 2 O py 43 -0.254473 1 Ag fyyy 45 -0.254472 1 Ag fyzz Vector 39 Occ=0.000000D+00 E= 1.205939D+00 MO Center= 5.8D-01, 1.4D-06, 2.7D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.849146 1 Ag pz 15 -1.300185 1 Ag pz 72 -1.082275 2 O dxz 9 -0.849844 1 Ag pz 33 -0.615826 1 Ag dxz 18 0.336276 1 Ag pz 27 0.320703 1 Ag dxz 63 0.287483 2 O pz 44 -0.254472 1 Ag fyyz 46 -0.254473 1 Ag fzzz Vector 40 Occ=0.000000D+00 E= 1.220639D+00 MO Center= 2.7D-01, -1.1D-06, -2.7D-07, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 55.528376 1 Ag s 34 -15.151457 1 Ag dyy 36 -15.151457 1 Ag dzz 31 -14.450185 1 Ag dxx 25 -7.059636 1 Ag dxx 28 -7.016087 1 Ag dyy 30 -7.016087 1 Ag dzz 4 -5.992275 1 Ag s 60 -3.498912 2 O s 6 -2.496652 1 Ag s Vector 41 Occ=0.000000D+00 E= 1.267488D+00 MO Center= 1.6D+00, -7.6D-07, -1.9D-07, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 1.731802 2 O dyz 35 -0.213211 1 Ag dyz 41 0.141828 1 Ag fxyz 23 0.056314 1 Ag dyz Vector 42 Occ=0.000000D+00 E= 1.267488D+00 MO Center= 1.6D+00, -7.6D-07, -1.9D-07, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.865901 2 O dyy 75 -0.865901 2 O dzz 34 -0.106605 1 Ag dyy 36 0.106605 1 Ag dzz 40 0.070914 1 Ag fxyy 42 -0.070914 1 Ag fxzz 22 0.028158 1 Ag dyy 24 -0.028158 1 Ag dzz Vector 43 Occ=0.000000D+00 E= 1.304264D+00 MO Center= 5.9D-01, 1.3D-06, 4.6D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.460205 1 Ag py 71 1.296408 2 O dxy 8 -0.734872 1 Ag py 32 0.719840 1 Ag dxy 14 -0.682079 1 Ag py 26 -0.604163 1 Ag dxy 38 -0.452386 1 Ag fxxy 20 0.418529 1 Ag dxy 17 0.360262 1 Ag py 62 -0.250712 2 O py Vector 44 Occ=0.000000D+00 E= 1.304264D+00 MO Center= 5.9D-01, 2.3D-06, 4.5D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.460205 1 Ag pz 72 1.296408 2 O dxz 9 -0.734872 1 Ag pz 33 0.719840 1 Ag dxz 15 -0.682079 1 Ag pz 27 -0.604163 1 Ag dxz 39 -0.452386 1 Ag fxxz 21 0.418529 1 Ag dxz 18 0.360262 1 Ag pz 63 -0.250712 2 O pz Vector 45 Occ=0.000000D+00 E= 1.631278D+00 MO Center= -1.5D-01, 7.0D-07, 1.8D-07, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.903112 1 Ag s 31 -2.165106 1 Ag dxx 28 -1.494293 1 Ag dyy 30 -1.494293 1 Ag dzz 10 -1.408485 1 Ag px 19 -1.247032 1 Ag dxx 34 -1.220820 1 Ag dyy 36 -1.220820 1 Ag dzz 57 -0.653829 2 O px 13 0.594834 1 Ag px Vector 46 Occ=0.000000D+00 E= 1.714491D+00 MO Center= -2.2D-01, -2.3D-06, -5.8D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.735156 1 Ag dyz 23 -1.886997 1 Ag dyz 35 -1.266205 1 Ag dyz 74 0.063751 2 O dyz Vector 47 Occ=0.000000D+00 E= 1.714499D+00 MO Center= -2.2D-01, -2.3D-06, -5.8D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.367579 1 Ag dyy 30 -1.367579 1 Ag dzz 22 -0.943497 1 Ag dyy 24 0.943497 1 Ag dzz 34 -0.633105 1 Ag dyy 36 0.633105 1 Ag dzz 73 0.031876 2 O dyy 75 -0.031876 2 O dzz Vector 48 Occ=0.000000D+00 E= 1.808266D+00 MO Center= -8.1D-02, -2.1D-06, -2.6D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.755523 1 Ag dxy 20 -1.826214 1 Ag dxy 32 -1.352405 1 Ag dxy 71 0.476619 2 O dxy 38 -0.308462 1 Ag fxxy 62 0.289831 2 O py 27 -0.173712 1 Ag dxz 11 0.147443 1 Ag py 17 -0.125512 1 Ag py 21 0.115127 1 Ag dxz Vector 49 Occ=0.000000D+00 E= 1.808266D+00 MO Center= -8.1D-02, -5.4D-07, -6.5D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.755523 1 Ag dxz 21 -1.826214 1 Ag dxz 33 -1.352405 1 Ag dxz 72 0.476619 2 O dxz 39 -0.308462 1 Ag fxxz 63 0.289831 2 O pz 26 0.173712 1 Ag dxy 12 0.147443 1 Ag pz 18 -0.125512 1 Ag pz 20 -0.115127 1 Ag dxy Vector 50 Occ=0.000000D+00 E= 2.076126D+00 MO Center= 5.6D-02, -1.3D-06, -3.3D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.092987 1 Ag s 34 -2.919910 1 Ag dyy 36 -2.919910 1 Ag dzz 25 -2.512191 1 Ag dxx 4 -1.887367 1 Ag s 60 -1.653593 2 O s 31 -1.498491 1 Ag dxx 13 1.351314 1 Ag px 10 -1.299509 1 Ag px 40 -0.865873 1 Ag fxyy Vector 51 Occ=0.000000D+00 E= 2.211192D+00 MO Center= -2.2D-01, -3.0D-08, -7.5D-09, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.870399 1 Ag fxyz 74 -0.074431 2 O dyz Vector 52 Occ=0.000000D+00 E= 2.211193D+00 MO Center= -2.2D-01, -3.0D-08, -7.5D-09, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.935200 1 Ag fxyy 42 -1.935200 1 Ag fxzz 73 -0.037215 2 O dyy 75 0.037215 2 O dzz Vector 53 Occ=0.000000D+00 E= 2.215920D+00 MO Center= -2.2D-01, -5.1D-07, -1.3D-07, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.676355 1 Ag fyyz 45 -1.677740 1 Ag fyzz 43 0.559251 1 Ag fyyy 46 -0.558789 1 Ag fzzz Vector 54 Occ=0.000000D+00 E= 2.215920D+00 MO Center= -2.2D-01, -5.1D-07, -1.3D-07, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.677740 1 Ag fyyz 45 1.676355 1 Ag fyzz 43 -0.558789 1 Ag fyyy 46 -0.559251 1 Ag fzzz Vector 55 Occ=0.000000D+00 E= 2.271750D+00 MO Center= -1.1D-01, -5.5D-07, -1.1D-07, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.372902 1 Ag fxxy 43 -0.583192 1 Ag fyyy 45 -0.583213 1 Ag fyzz 71 0.421726 2 O dxy 39 0.399397 1 Ag fxxz 26 0.220163 1 Ag dxy 58 -0.202912 2 O py 20 -0.151521 1 Ag dxy 44 -0.098164 1 Ag fyyz 46 -0.098160 1 Ag fzzz Vector 56 Occ=0.000000D+00 E= 2.271750D+00 MO Center= -1.1D-01, -2.5D-07, -8.9D-08, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.372902 1 Ag fxxz 44 -0.583213 1 Ag fyyz 46 -0.583192 1 Ag fzzz 72 0.421726 2 O dxz 38 -0.399397 1 Ag fxxy 27 0.220163 1 Ag dxz 59 -0.202912 2 O pz 21 -0.151521 1 Ag dxz 43 0.098160 1 Ag fyyy 45 0.098164 1 Ag fyzz Vector 57 Occ=0.000000D+00 E= 2.584082D+00 MO Center= 8.1D-01, -4.6D-07, -1.2D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.114098 2 O s 4 -4.198444 1 Ag s 5 -2.043440 1 Ag s 73 -1.890082 2 O dyy 75 -1.890082 2 O dzz 57 -1.444391 2 O px 19 1.356347 1 Ag dxx 3 1.288962 1 Ag s 52 -1.164776 2 O s 13 -0.989236 1 Ag px Vector 58 Occ=0.000000D+00 E= 2.842342D+00 MO Center= 1.0D+00, -3.2D-07, -8.1D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.515509 1 Ag s 5 6.005316 1 Ag s 56 5.503736 2 O s 60 -2.278641 2 O s 3 -2.236195 1 Ag s 19 -2.047077 1 Ag dxx 70 -1.991211 2 O dxx 22 -1.822192 1 Ag dyy 24 -1.822192 1 Ag dzz 28 -1.778671 1 Ag dyy Vector 59 Occ=0.000000D+00 E= 3.003869D+00 MO Center= -6.3D-02, 4.0D-07, 1.0D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 13.886410 1 Ag s 4 12.916504 1 Ag s 25 -4.505038 1 Ag dxx 3 -4.357572 1 Ag s 22 -4.052773 1 Ag dyy 24 -4.052773 1 Ag dzz 19 -3.596407 1 Ag dxx 28 -3.440720 1 Ag dyy 30 -3.440720 1 Ag dzz 34 -3.278842 1 Ag dyy Vector 60 Occ=0.000000D+00 E= 4.742427D+00 MO Center= 1.6D+00, 3.5D-06, 8.7D-07, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.496589 2 O py 50 -1.235799 2 O py 58 -0.901601 2 O py 55 0.374469 2 O pz 62 0.369116 2 O py 51 -0.309215 2 O pz 59 -0.225594 2 O pz 17 -0.100826 1 Ag py 63 0.092358 2 O pz 43 -0.090756 1 Ag fyyy Vector 61 Occ=0.000000D+00 E= 4.742427D+00 MO Center= 1.6D+00, 2.5D-08, 1.5D-08, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.496589 2 O pz 51 -1.235799 2 O pz 59 -0.901601 2 O pz 54 -0.374469 2 O py 63 0.369116 2 O pz 50 0.309215 2 O py 58 0.225594 2 O py 18 -0.100826 1 Ag pz 62 -0.092358 2 O py 44 -0.090756 1 Ag fyyz Vector 62 Occ=0.000000D+00 E= 4.802581D+00 MO Center= 1.5D+00, -3.0D-06, -7.5D-07, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.125540 1 Ag s 31 -1.695636 1 Ag dxx 53 1.576354 2 O px 56 1.405624 2 O s 57 -1.368703 2 O px 4 -1.298502 1 Ag s 49 -1.234738 2 O px 34 -1.116643 1 Ag dyy 36 -1.116643 1 Ag dzz 10 -0.608092 1 Ag px Vector 63 Occ=0.000000D+00 E= 5.290313D+00 MO Center= -2.2D-01, -4.0D-07, -1.7D-07, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -2.035013 1 Ag fxxy 43 -2.038005 1 Ag fyyy 45 -2.038005 1 Ag fyzz 11 1.910488 1 Ag py 8 1.539048 1 Ag py 39 -0.858139 1 Ag fxxz 44 -0.859401 1 Ag fyyz 46 -0.859400 1 Ag fzzz 12 0.805628 1 Ag pz 14 -0.654062 1 Ag py Vector 64 Occ=0.000000D+00 E= 5.290313D+00 MO Center= -2.2D-01, -4.7D-08, 5.2D-08, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -2.035013 1 Ag fxxz 44 -2.038005 1 Ag fyyz 46 -2.038005 1 Ag fzzz 12 1.910488 1 Ag pz 9 1.539048 1 Ag pz 38 0.858139 1 Ag fxxy 43 0.859400 1 Ag fyyy 45 0.859401 1 Ag fyzz 11 -0.805628 1 Ag py 15 -0.654062 1 Ag pz Vector 65 Occ=0.000000D+00 E= 5.664521D+00 MO Center= 2.0D-02, -4.4D-07, -1.1D-07, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.309373 1 Ag s 10 -2.599874 1 Ag px 40 2.355476 1 Ag fxyy 42 2.355476 1 Ag fxzz 37 2.185494 1 Ag fxxx 7 -1.461388 1 Ag px 13 1.419488 1 Ag px 25 -1.312385 1 Ag dxx 34 -1.290497 1 Ag dyy 36 -1.290497 1 Ag dzz Vector 66 Occ=0.000000D+00 E= 6.487919D+00 MO Center= 1.6D+00, 9.5D-07, 2.4D-07, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.949664 2 O dyz 74 -0.910264 2 O dyz 35 0.076787 1 Ag dyz 41 0.037086 1 Ag fxyz 29 -0.026861 1 Ag dyz Vector 67 Occ=0.000000D+00 E= 6.487920D+00 MO Center= 1.6D+00, 9.5D-07, 2.4D-07, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.974832 2 O dyy 69 -0.974832 2 O dzz 73 -0.455132 2 O dyy 75 0.455132 2 O dzz 34 0.038394 1 Ag dyy 36 -0.038394 1 Ag dzz Vector 68 Occ=0.000000D+00 E= 6.529562D+00 MO Center= 1.6D+00, -5.4D-07, -1.4D-07, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.908504 2 O dxy 71 -0.978114 2 O dxy 66 0.458660 2 O dxz 72 -0.235065 2 O dxz 32 -0.157390 1 Ag dxy 43 0.122272 1 Ag fyyy 45 0.122272 1 Ag fyzz 26 -0.111765 1 Ag dxy 11 -0.106329 1 Ag py 58 0.066090 2 O py Vector 69 Occ=0.000000D+00 E= 6.529562D+00 MO Center= 1.6D+00, -8.3D-07, -2.1D-07, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.908504 2 O dxz 72 -0.978114 2 O dxz 65 -0.458660 2 O dxy 71 0.235065 2 O dxy 33 -0.157390 1 Ag dxz 44 0.122272 1 Ag fyyz 46 0.122272 1 Ag fzzz 27 -0.111765 1 Ag dxz 12 -0.106329 1 Ag pz 59 0.066090 2 O pz Vector 70 Occ=0.000000D+00 E= 6.897069D+00 MO Center= 1.6D+00, -1.2D-07, -3.1D-08, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.348200 2 O s 64 -1.175544 2 O dxx 10 -0.846962 1 Ag px 4 0.827572 1 Ag s 57 -0.796649 2 O px 70 0.662010 2 O dxx 73 -0.659947 2 O dyy 75 -0.659947 2 O dzz 25 -0.581813 1 Ag dxx 67 0.574237 2 O dyy Vector 71 Occ=0.000000D+00 E= 9.209230D+00 MO Center= -3.0D-01, -1.4D-08, -3.4D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.953991 1 Ag s 19 -13.805479 1 Ag dxx 22 -13.872893 1 Ag dyy 24 -13.872893 1 Ag dzz 2 -11.813299 1 Ag s 5 10.374020 1 Ag s 25 -4.138483 1 Ag dxx 28 -3.943766 1 Ag dyy 30 -3.943766 1 Ag dzz 3 3.788545 1 Ag s Vector 72 Occ=0.000000D+00 E= 1.723224D+01 MO Center= 1.6D+00, -2.7D-09, -6.8D-10, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 7.983127 2 O s 56 5.050746 2 O s 64 -3.286220 2 O dxx 67 -3.292684 2 O dyy 69 -3.292684 2 O dzz 70 -2.491013 2 O dxx 73 -2.485758 2 O dyy 75 -2.485758 2 O dzz 48 -1.985468 2 O s 60 -1.268927 2 O s Vector 73 Occ=0.000000D+00 E= 4.596080D+01 MO Center= -2.4D-01, 7.0D-11, 1.9D-11, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 20.031527 1 Ag s 2 -12.132504 1 Ag s 19 -9.312178 1 Ag dxx 22 -9.340390 1 Ag dyy 24 -9.340390 1 Ag dzz 5 7.025691 1 Ag s 3 5.657697 1 Ag s 1 3.999852 1 Ag s 25 -2.476461 1 Ag dxx 28 -2.386234 1 Ag dyy Vector 74 Occ=0.000000D+00 E= 6.558124D+01 MO Center= 1.6D+00, 2.6D-10, 6.4D-11, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.356490 2 O s 56 4.764228 2 O s 48 -4.225345 2 O s 47 2.688641 2 O s 64 -2.226768 2 O dxx 67 -2.228039 2 O dyy 69 -2.228039 2 O dzz 70 -2.130215 2 O dxx 73 -2.127890 2 O dyy 75 -2.127890 2 O dzz Vector 75 Occ=0.000000D+00 E= 1.145999D+02 MO Center= -2.3D-01, 1.9D-11, 4.7D-12, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.308778 1 Ag s 2 -5.339827 1 Ag s 19 -3.450709 1 Ag dxx 22 -3.460158 1 Ag dyy 24 -3.460158 1 Ag dzz 1 3.192623 1 Ag s 5 2.454057 1 Ag s 3 2.340617 1 Ag s 25 -0.878478 1 Ag dxx 28 -0.848032 1 Ag dyy center of mass -------------- x = 0.03564461 y = 0.00000000 z = -0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 171.019209964755 0.000000000000 0.000000000000 0.000000000000 171.019209964755 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -13.000000 -13.000000 27.000000 1 1 0 0 -1.283322 -8.986870 -8.986870 16.690419 1 0 1 0 0.000040 0.000020 0.000020 0.000000 1 0 0 1 0.000010 0.000005 0.000005 -0.000000 2 2 0 0 -14.866106 -47.190987 -47.190987 79.515868 2 1 1 0 -0.000232 -0.000116 -0.000116 0.000000 2 1 0 1 -0.000059 -0.000029 -0.000029 -0.000000 2 0 2 0 -14.969522 -7.484761 -7.484761 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -14.969522 -7.484761 -7.484761 0.000000 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 26 Alpha electrons : 13 Beta electrons : 13 Charge : 1 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: 75 number of shells: 25 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. --- ---------- --------- --------- --------- Ag 1.60 123 9.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 172 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 charge = 1.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Ag -0.420643 0.000000 -0.000000 0.000002 0.000001 0.000000 2 O 3.085328 0.000000 -0.000000 -0.000002 -0.000001 -0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.02 | 0.23 | ---------------------------------------- | WALL | 0.02 | 0.27 | ---------------------------------------- no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -221.61059365 -2.8D-10 0.00000 0.00000 0.00001 0.00002 41.1 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.85528 -0.00000 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -221.61059365 -2.8D-10 0.00000 0.00000 0.00001 0.00002 41.1 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.85528 -0.00000 Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Ag 47.0000 -0.22259445 0.00000000 -0.00000000 2 O 8.0000 1.63268554 0.00000000 -0.00000000 Atomic Mass ----------- Ag 106.905090 O 15.994910 Effective nuclear repulsion energy (a.u.) 107.2456158995 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 4.9124279656 0.0000000000 -0.0000000000 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.85528 -0.13331 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 O | 1 Ag | 3.50597 | 1.85528 ------------------------------------------------------------------------------ number of included internuclear distances: 1 ============================================================================== Task times cpu: 32.9s wall: 40.1s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Ag Def2-TZVP 14 46 6s4p3d1f O 6-311++G(2d,2p) 11 29 5s4p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 26 Alpha electrons : 13 Beta electrons : 13 Charge : 1 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: 75 number of shells: 25 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. --- ---------- --------- --------- --------- Ag 1.60 123 9.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 172 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Time after variat. SCF: 42.5 Time prior to 1st pass: 42.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62241934 Stack Space remaining (MW): 62.26 62258708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -221.6105936505 -2.65D+02 8.41D-07 6.62D-11 43.1 d= 0,ls=0.0,diis 2 -221.6105936508 -2.48D-10 6.61D-07 8.94D-11 43.5 Total DFT energy = -221.610593650765 One electron energy = -442.108902527786 Coulomb energy = 199.439597632707 Exchange-Corr. energy = -22.295899438462 Nuclear repulsion energy = 43.354610682776 Numeric. integr. density = 25.999994107168 Total iterative time = 0.9s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.951631D+01 MO Center= 1.6D+00, -1.1D-08, -2.8D-09, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.552694 2 O s 48 0.465047 2 O s Vector 2 Occ=2.000000D+00 E=-4.164696D+00 MO Center= -2.2D-01, 8.7D-07, 2.2D-07, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.928120 1 Ag s 2 -0.717159 1 Ag s 4 0.416484 1 Ag s 1 0.198116 1 Ag s Vector 3 Occ=2.000000D+00 E=-2.762898D+00 MO Center= -2.2D-01, 5.0D-07, 1.3D-07, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.880460 1 Ag px 10 0.157422 1 Ag px Vector 4 Occ=2.000000D+00 E=-2.743917D+00 MO Center= -2.2D-01, -4.4D-08, 3.3D-07, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.790807 1 Ag py 9 -0.389923 1 Ag pz 11 0.140744 1 Ag py 12 -0.069397 1 Ag pz Vector 5 Occ=2.000000D+00 E=-2.743917D+00 MO Center= -2.2D-01, 2.2D-07, -2.9D-07, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.790807 1 Ag pz 8 0.389923 1 Ag py 12 0.140744 1 Ag pz 11 0.069397 1 Ag py Vector 6 Occ=2.000000D+00 E=-1.197465D+00 MO Center= 1.5D+00, -1.3D-06, -3.2D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.589356 2 O s 56 0.424236 2 O s 48 -0.193888 2 O s 47 -0.125779 2 O s 19 0.092255 1 Ag dxx 7 -0.088747 1 Ag px 25 0.072785 1 Ag dxx 3 -0.072090 1 Ag s 57 -0.064524 2 O px 70 0.046739 2 O dxx Vector 7 Occ=2.000000D+00 E=-7.440486D-01 MO Center= -7.3D-02, 3.1D-05, 5.9D-06, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.066550 1 Ag dxy 26 0.623706 1 Ag dxy 32 0.213377 1 Ag dxy 21 0.200079 1 Ag dxz 27 0.117004 1 Ag dxz 54 0.112366 2 O py 58 0.089989 2 O py 50 0.075173 2 O py 33 0.040028 1 Ag dxz 71 -0.026530 2 O dxy Vector 8 Occ=2.000000D+00 E=-7.440486D-01 MO Center= -7.3D-02, 2.0D-07, 2.1D-06, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.066551 1 Ag dxz 27 0.623706 1 Ag dxz 33 0.213377 1 Ag dxz 20 -0.200079 1 Ag dxy 26 -0.117004 1 Ag dxy 55 0.112366 2 O pz 59 0.089989 2 O pz 51 0.075173 2 O pz 32 -0.040028 1 Ag dxy 72 -0.026530 2 O dxz Vector 9 Occ=2.000000D+00 E=-7.431534D-01 MO Center= 2.8D-01, -2.9D-05, -7.3D-06, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.573937 1 Ag dxx 25 0.352628 1 Ag dxx 22 -0.281932 1 Ag dyy 24 -0.281932 1 Ag dzz 53 -0.194936 2 O px 28 -0.161027 1 Ag dyy 30 -0.161027 1 Ag dzz 52 -0.155607 2 O s 56 -0.144583 2 O s 57 -0.144179 2 O px Vector 10 Occ=2.000000D+00 E=-7.185796D-01 MO Center= -2.2D-01, 2.9D-07, 7.3D-08, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.144536 1 Ag dyz 29 0.665012 1 Ag dyz 35 0.229986 1 Ag dyz Vector 11 Occ=2.000000D+00 E=-7.185794D-01 MO Center= -2.2D-01, 2.9D-07, 7.3D-08, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.572268 1 Ag dyy 24 -0.572268 1 Ag dzz 28 0.332505 1 Ag dyy 30 -0.332505 1 Ag dzz 34 0.114995 1 Ag dyy 36 -0.114995 1 Ag dzz Vector 12 Occ=2.000000D+00 E=-5.608273D-01 MO Center= 1.4D+00, -1.4D-05, -3.2D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 0.426121 2 O py 58 0.396085 2 O py 20 -0.385329 1 Ag dxy 50 0.290967 2 O py 26 -0.203082 1 Ag dxy 55 0.095035 2 O pz 59 0.088337 2 O pz 21 -0.085938 1 Ag dxz 14 0.081086 1 Ag py 51 0.064893 2 O pz Vector 13 Occ=2.000000D+00 E=-5.608273D-01 MO Center= 1.4D+00, -8.4D-08, -4.4D-07, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 0.426121 2 O pz 59 0.396085 2 O pz 21 -0.385329 1 Ag dxz 51 0.290967 2 O pz 27 -0.203082 1 Ag dxz 54 -0.095035 2 O py 58 -0.088337 2 O py 20 0.085938 1 Ag dxy 15 0.081086 1 Ag pz 50 -0.064893 2 O py Vector 14 Occ=0.000000D+00 E=-4.893129D-01 MO Center= 8.8D-01, 2.3D-05, 5.9D-06, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.609660 1 Ag s 57 -0.343535 2 O px 53 -0.337046 2 O px 3 -0.284444 1 Ag s 19 -0.272263 1 Ag dxx 4 -0.231331 1 Ag s 49 -0.222986 2 O px 31 -0.182865 1 Ag dxx 2 0.179176 1 Ag s 22 0.164283 1 Ag dyy Vector 15 Occ=0.000000D+00 E=-3.533891D-01 MO Center= -5.9D-01, 5.0D-06, 1.3D-06, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.046779 1 Ag s 3 -0.316006 1 Ag s 4 -0.304411 1 Ag s 13 -0.264886 1 Ag px 57 0.234725 2 O px 53 0.203978 2 O px 6 0.197460 1 Ag s 2 0.195215 1 Ag s 7 0.186849 1 Ag px 19 0.159816 1 Ag dxx Vector 16 Occ=0.000000D+00 E=-2.060397D-01 MO Center= -3.6D-01, -3.5D-06, 4.4D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.584610 1 Ag py 17 0.489747 1 Ag py 15 -0.288513 1 Ag pz 18 -0.241697 1 Ag pz 8 -0.223827 1 Ag py 9 0.110462 1 Ag pz 62 -0.097438 2 O py 54 -0.096868 2 O py 58 -0.096512 2 O py 20 0.081833 1 Ag dxy Vector 17 Occ=0.000000D+00 E=-2.060397D-01 MO Center= -3.6D-01, 5.8D-07, -5.2D-06, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.584610 1 Ag pz 18 0.489747 1 Ag pz 14 0.288513 1 Ag py 17 0.241697 1 Ag py 9 -0.223827 1 Ag pz 8 -0.110462 1 Ag py 63 -0.097438 2 O pz 55 -0.096868 2 O pz 59 -0.096512 2 O pz 21 0.081833 1 Ag dxz Vector 18 Occ=0.000000D+00 E=-1.368600D-01 MO Center= 2.3D-01, -6.9D-06, -1.7D-06, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.085089 1 Ag px 6 0.773382 1 Ag s 60 -0.749563 2 O s 13 0.488549 1 Ag px 56 -0.225815 2 O s 52 -0.182200 2 O s 57 0.172692 2 O px 19 0.159943 1 Ag dxx 5 0.156713 1 Ag s 61 0.143171 2 O px Vector 19 Occ=0.000000D+00 E=-7.717902D-02 MO Center= -1.1D+00, 2.4D-05, 6.0D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.563678 1 Ag s 6 -2.127516 1 Ag s 31 -0.779308 1 Ag dxx 34 -0.765522 1 Ag dyy 36 -0.765522 1 Ag dzz 28 -0.431339 1 Ag dyy 30 -0.431339 1 Ag dzz 25 -0.393595 1 Ag dxx 3 -0.386261 1 Ag s 16 0.304309 1 Ag px Vector 20 Occ=0.000000D+00 E=-1.155598D-03 MO Center= -1.6D-01, -7.4D-06, 1.9D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.334225 1 Ag py 17 -1.252782 1 Ag py 15 -0.287876 1 Ag pz 18 0.270304 1 Ag pz 8 -0.246895 1 Ag py 11 -0.144974 1 Ag py 32 -0.068938 1 Ag dxy 9 0.053271 1 Ag pz 62 -0.050877 2 O py 38 0.032719 1 Ag fxxy Vector 21 Occ=0.000000D+00 E=-1.155598D-03 MO Center= -1.6D-01, -1.5D-07, -3.9D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.334225 1 Ag pz 18 -1.252782 1 Ag pz 14 0.287876 1 Ag py 17 -0.270304 1 Ag py 9 -0.246895 1 Ag pz 12 -0.144974 1 Ag pz 33 -0.068938 1 Ag dxz 8 -0.053271 1 Ag py 63 -0.050877 2 O pz 39 0.032719 1 Ag fxxz Vector 22 Occ=0.000000D+00 E= 2.350059D-02 MO Center= 2.4D+00, -5.9D-05, -1.5D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.318197 2 O px 5 -0.693075 1 Ag s 31 0.677557 1 Ag dxx 56 -0.580529 2 O s 60 0.387871 2 O s 57 -0.361830 2 O px 34 0.342887 1 Ag dyy 36 0.342887 1 Ag dzz 28 0.235567 1 Ag dyy 30 0.235567 1 Ag dzz Vector 23 Occ=0.000000D+00 E= 3.321646D-02 MO Center= 1.3D+00, 6.0D-05, 3.9D-06, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.488508 2 O py 17 -0.709335 1 Ag py 58 -0.502753 2 O py 32 0.232244 1 Ag dxy 20 -0.151696 1 Ag dxy 54 -0.130540 2 O py 50 -0.124707 2 O py 26 -0.121145 1 Ag dxy 63 0.095346 2 O pz 18 -0.045436 1 Ag pz Vector 24 Occ=0.000000D+00 E= 3.321646D-02 MO Center= 1.3D+00, -5.3D-07, 1.1D-05, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 1.488508 2 O pz 18 -0.709335 1 Ag pz 59 -0.502753 2 O pz 33 0.232244 1 Ag dxz 21 -0.151696 1 Ag dxz 55 -0.130540 2 O pz 51 -0.124707 2 O pz 27 -0.121145 1 Ag dxz 62 -0.095346 2 O py 17 0.045436 1 Ag py Vector 25 Occ=0.000000D+00 E= 5.420687D-02 MO Center= 8.0D-02, -8.6D-06, -2.2D-06, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.562488 2 O s 56 -2.159111 2 O s 16 -1.904887 1 Ag px 6 -1.641470 1 Ag s 13 0.856801 1 Ag px 61 -0.496360 2 O px 57 0.232625 2 O px 73 0.205941 2 O dyy 75 0.205941 2 O dzz 7 -0.182913 1 Ag px Vector 26 Occ=0.000000D+00 E= 1.361319D-01 MO Center= 9.8D-01, 1.2D-06, 3.2D-07, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 3.946634 2 O s 61 -2.312736 2 O px 13 -1.872192 1 Ag px 56 -1.534956 2 O s 6 -0.923857 1 Ag s 34 -0.777647 1 Ag dyy 36 -0.777647 1 Ag dzz 5 -0.764607 1 Ag s 25 -0.337847 1 Ag dxx 52 0.225295 2 O s Vector 27 Occ=0.000000D+00 E= 1.511797D-01 MO Center= -2.2D-01, -4.4D-06, -1.1D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.980145 1 Ag dyz 29 -0.625280 1 Ag dyz 23 -0.494984 1 Ag dyz 74 0.036882 2 O dyz Vector 28 Occ=0.000000D+00 E= 1.511806D-01 MO Center= -2.2D-01, -4.4D-06, -1.1D-06, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.990071 1 Ag dyy 36 -0.990071 1 Ag dzz 28 -0.312636 1 Ag dyy 30 0.312636 1 Ag dzz 22 -0.247496 1 Ag dyy 24 0.247496 1 Ag dzz Vector 29 Occ=0.000000D+00 E= 2.441585D-01 MO Center= 9.8D-02, -2.2D-06, -1.6D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.398363 1 Ag dxy 62 -0.837850 2 O py 26 -0.630182 1 Ag dxy 20 -0.475606 1 Ag dxy 17 0.399712 1 Ag py 14 0.236864 1 Ag py 58 -0.149211 2 O py 33 0.043436 1 Ag dxz 8 -0.033748 1 Ag py Vector 30 Occ=0.000000D+00 E= 2.441585D-01 MO Center= 9.8D-02, -5.0D-07, -5.4D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.398363 1 Ag dxz 63 -0.837850 2 O pz 27 -0.630182 1 Ag dxz 21 -0.475606 1 Ag dxz 18 0.399712 1 Ag pz 15 0.236864 1 Ag pz 59 -0.149211 2 O pz 32 -0.043436 1 Ag dxy 9 -0.033748 1 Ag pz Vector 31 Occ=0.000000D+00 E= 3.526914D-01 MO Center= 9.3D-02, -1.5D-06, -3.8D-07, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -4.247020 1 Ag dxx 60 4.197150 2 O s 5 4.085430 1 Ag s 13 -3.238707 1 Ag px 6 -1.877042 1 Ag s 56 1.497037 2 O s 61 -1.367388 2 O px 57 -1.233159 2 O px 28 -1.225841 1 Ag dyy 30 -1.225841 1 Ag dzz Vector 32 Occ=0.000000D+00 E= 5.697371D-01 MO Center= -1.7D-01, 3.9D-06, 9.8D-07, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.476766 1 Ag s 60 -2.436801 2 O s 31 2.379538 1 Ag dxx 13 1.985813 1 Ag px 56 -1.467089 2 O s 61 1.324203 2 O px 5 1.047538 1 Ag s 2 -0.998293 1 Ag s 25 -0.970690 1 Ag dxx 34 0.956737 1 Ag dyy Vector 33 Occ=0.000000D+00 E= 7.633244D-01 MO Center= 1.8D+00, -2.4D-05, -6.2D-06, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.859149 2 O s 5 6.356573 1 Ag s 60 -3.860418 2 O s 52 -2.424355 2 O s 31 -1.705685 1 Ag dxx 34 -1.585145 1 Ag dyy 36 -1.585145 1 Ag dzz 73 -1.143814 2 O dyy 75 -1.143814 2 O dzz 70 -1.116669 2 O dxx Vector 34 Occ=0.000000D+00 E= 8.350471D-01 MO Center= 1.6D+00, 4.3D-05, 9.9D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.719478 2 O py 62 -0.897321 2 O py 54 -0.812675 2 O py 59 0.396042 2 O pz 32 -0.320777 1 Ag dxy 17 0.303825 1 Ag py 50 -0.256567 2 O py 14 -0.230166 1 Ag py 63 -0.206677 2 O pz 55 -0.187181 2 O pz Vector 35 Occ=0.000000D+00 E= 8.350471D-01 MO Center= 1.6D+00, -2.2D-07, 9.1D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.719478 2 O pz 63 -0.897321 2 O pz 55 -0.812675 2 O pz 58 -0.396042 2 O py 33 -0.320777 1 Ag dxz 18 0.303825 1 Ag pz 51 -0.256567 2 O pz 15 -0.230166 1 Ag pz 62 0.206677 2 O py 54 0.187181 2 O py Vector 36 Occ=0.000000D+00 E= 8.698053D-01 MO Center= 1.2D+00, -2.1D-05, -5.3D-06, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 33.075104 1 Ag s 34 -9.233606 1 Ag dyy 36 -9.233606 1 Ag dzz 31 -7.822179 1 Ag dxx 28 -4.235048 1 Ag dyy 30 -4.235048 1 Ag dzz 56 -4.036260 2 O s 25 -3.881432 1 Ag dxx 4 -3.355943 1 Ag s 57 2.306666 2 O px Vector 37 Occ=0.000000D+00 E= 1.020385D+00 MO Center= -2.0D-01, 3.9D-06, 9.8D-07, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 50.603263 1 Ag s 31 -14.700913 1 Ag dxx 34 -14.205210 1 Ag dyy 36 -14.205210 1 Ag dzz 25 -7.093105 1 Ag dxx 28 -6.899987 1 Ag dyy 30 -6.899987 1 Ag dzz 4 -3.759713 1 Ag s 6 -3.197798 1 Ag s 19 -2.412968 1 Ag dxx Vector 38 Occ=0.000000D+00 E= 1.205939D+00 MO Center= 5.8D-01, -1.4D-06, -2.3D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.848182 1 Ag py 14 -1.299507 1 Ag py 71 -1.081710 2 O dxy 8 -0.849400 1 Ag py 32 -0.615505 1 Ag dxy 17 0.336101 1 Ag py 26 0.320536 1 Ag dxy 62 0.287333 2 O py 43 -0.254340 1 Ag fyyy 45 -0.254339 1 Ag fyzz Vector 39 Occ=0.000000D+00 E= 1.205939D+00 MO Center= 5.8D-01, 1.5D-06, 3.9D-08, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.848182 1 Ag pz 15 -1.299507 1 Ag pz 72 -1.081710 2 O dxz 9 -0.849400 1 Ag pz 33 -0.615505 1 Ag dxz 18 0.336101 1 Ag pz 27 0.320536 1 Ag dxz 63 0.287333 2 O pz 44 -0.254339 1 Ag fyyz 46 -0.254340 1 Ag fzzz Vector 40 Occ=0.000000D+00 E= 1.220639D+00 MO Center= 2.7D-01, -1.1D-06, -2.8D-07, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 55.528378 1 Ag s 34 -15.151457 1 Ag dyy 36 -15.151457 1 Ag dzz 31 -14.450186 1 Ag dxx 25 -7.059636 1 Ag dxx 28 -7.016087 1 Ag dyy 30 -7.016087 1 Ag dzz 4 -5.992276 1 Ag s 60 -3.498911 2 O s 6 -2.496652 1 Ag s Vector 41 Occ=0.000000D+00 E= 1.267488D+00 MO Center= 1.6D+00, -7.9D-07, -2.0D-07, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 1.731802 2 O dyz 35 -0.213211 1 Ag dyz 41 0.141828 1 Ag fxyz 23 0.056314 1 Ag dyz Vector 42 Occ=0.000000D+00 E= 1.267488D+00 MO Center= 1.6D+00, -7.9D-07, -2.0D-07, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.865901 2 O dyy 75 -0.865901 2 O dzz 34 -0.106605 1 Ag dyy 36 0.106605 1 Ag dzz 40 0.070914 1 Ag fxyy 42 -0.070914 1 Ag fxzz 22 0.028158 1 Ag dyy 24 -0.028158 1 Ag dzz Vector 43 Occ=0.000000D+00 E= 1.304264D+00 MO Center= 5.9D-01, 1.4D-06, 4.8D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.459673 1 Ag py 71 1.295936 2 O dxy 8 -0.734605 1 Ag py 32 0.719578 1 Ag dxy 14 -0.681830 1 Ag py 26 -0.603942 1 Ag dxy 38 -0.452222 1 Ag fxxy 20 0.418377 1 Ag dxy 17 0.360131 1 Ag py 62 -0.250621 2 O py Vector 44 Occ=0.000000D+00 E= 1.304264D+00 MO Center= 5.9D-01, 2.4D-06, 4.7D-07, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.459673 1 Ag pz 72 1.295936 2 O dxz 9 -0.734605 1 Ag pz 33 0.719578 1 Ag dxz 15 -0.681830 1 Ag pz 27 -0.603942 1 Ag dxz 39 -0.452222 1 Ag fxxz 21 0.418377 1 Ag dxz 18 0.360131 1 Ag pz 63 -0.250621 2 O pz Vector 45 Occ=0.000000D+00 E= 1.631279D+00 MO Center= -1.5D-01, 7.2D-07, 1.8D-07, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.903112 1 Ag s 31 -2.165106 1 Ag dxx 28 -1.494292 1 Ag dyy 30 -1.494292 1 Ag dzz 10 -1.408485 1 Ag px 19 -1.247032 1 Ag dxx 34 -1.220820 1 Ag dyy 36 -1.220820 1 Ag dzz 57 -0.653829 2 O px 13 0.594834 1 Ag px Vector 46 Occ=0.000000D+00 E= 1.714491D+00 MO Center= -2.2D-01, -2.4D-06, -6.1D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.735156 1 Ag dyz 23 -1.886997 1 Ag dyz 35 -1.266205 1 Ag dyz 74 0.063751 2 O dyz Vector 47 Occ=0.000000D+00 E= 1.714499D+00 MO Center= -2.2D-01, -2.4D-06, -6.1D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.367579 1 Ag dyy 30 -1.367579 1 Ag dzz 22 -0.943497 1 Ag dyy 24 0.943497 1 Ag dzz 34 -0.633105 1 Ag dyy 36 0.633105 1 Ag dzz 73 0.031876 2 O dyy 75 -0.031876 2 O dzz Vector 48 Occ=0.000000D+00 E= 1.808266D+00 MO Center= -8.1D-02, -2.2D-06, -3.8D-08, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.756684 1 Ag dxy 20 -1.826983 1 Ag dxy 32 -1.352975 1 Ag dxy 71 0.476820 2 O dxy 38 -0.308592 1 Ag fxxy 62 0.289953 2 O py 27 -0.154203 1 Ag dxz 11 0.147505 1 Ag py 17 -0.125565 1 Ag py 58 -0.114105 2 O py Vector 49 Occ=0.000000D+00 E= 1.808266D+00 MO Center= -8.1D-02, -5.5D-07, -6.6D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.756684 1 Ag dxz 21 -1.826983 1 Ag dxz 33 -1.352975 1 Ag dxz 72 0.476820 2 O dxz 39 -0.308592 1 Ag fxxz 63 0.289953 2 O pz 26 0.154203 1 Ag dxy 12 0.147505 1 Ag pz 18 -0.125565 1 Ag pz 59 -0.114105 2 O pz Vector 50 Occ=0.000000D+00 E= 2.076126D+00 MO Center= 5.6D-02, -1.4D-06, -3.4D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.092984 1 Ag s 34 -2.919909 1 Ag dyy 36 -2.919909 1 Ag dzz 25 -2.512190 1 Ag dxx 4 -1.887368 1 Ag s 60 -1.653593 2 O s 31 -1.498490 1 Ag dxx 13 1.351314 1 Ag px 10 -1.299508 1 Ag px 40 -0.865873 1 Ag fxyy Vector 51 Occ=0.000000D+00 E= 2.211192D+00 MO Center= -2.2D-01, -3.1D-08, -7.8D-09, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.870399 1 Ag fxyz 74 -0.074431 2 O dyz Vector 52 Occ=0.000000D+00 E= 2.211193D+00 MO Center= -2.2D-01, -3.1D-08, -7.8D-09, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.935200 1 Ag fxyy 42 -1.935200 1 Ag fxzz 73 -0.037215 2 O dyy 75 0.037215 2 O dzz Vector 53 Occ=0.000000D+00 E= 2.215920D+00 MO Center= -2.2D-01, -5.3D-07, -1.3D-07, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.676445 1 Ag fyyz 45 -1.677651 1 Ag fyzz 43 0.559221 1 Ag fyyy 46 -0.558819 1 Ag fzzz Vector 54 Occ=0.000000D+00 E= 2.215920D+00 MO Center= -2.2D-01, -5.3D-07, -1.3D-07, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.677651 1 Ag fyyz 45 1.676445 1 Ag fyzz 43 -0.558819 1 Ag fyyy 46 -0.559221 1 Ag fzzz Vector 55 Occ=0.000000D+00 E= 2.271750D+00 MO Center= -1.1D-01, -5.7D-07, -1.2D-07, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.372177 1 Ag fxxy 43 -0.583014 1 Ag fyyy 45 -0.583035 1 Ag fyzz 71 0.421597 2 O dxy 39 0.403680 1 Ag fxxz 26 0.220096 1 Ag dxy 58 -0.202850 2 O py 20 -0.151475 1 Ag dxy 44 -0.099217 1 Ag fyyz 46 -0.099213 1 Ag fzzz Vector 56 Occ=0.000000D+00 E= 2.271750D+00 MO Center= -1.1D-01, -2.6D-07, -9.1D-08, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.372177 1 Ag fxxz 44 -0.583035 1 Ag fyyz 46 -0.583014 1 Ag fzzz 72 0.421597 2 O dxz 38 -0.403680 1 Ag fxxy 27 0.220096 1 Ag dxz 59 -0.202850 2 O pz 21 -0.151475 1 Ag dxz 43 0.099213 1 Ag fyyy 45 0.099217 1 Ag fyzz Vector 57 Occ=0.000000D+00 E= 2.584082D+00 MO Center= 8.1D-01, -4.7D-07, -1.2D-07, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.114096 2 O s 4 -4.198445 1 Ag s 5 -2.043443 1 Ag s 73 -1.890082 2 O dyy 75 -1.890082 2 O dzz 57 -1.444391 2 O px 19 1.356348 1 Ag dxx 3 1.288963 1 Ag s 52 -1.164776 2 O s 13 -0.989236 1 Ag px Vector 58 Occ=0.000000D+00 E= 2.842342D+00 MO Center= 1.0D+00, -3.3D-07, -8.4D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.515510 1 Ag s 5 6.005321 1 Ag s 56 5.503738 2 O s 60 -2.278641 2 O s 3 -2.236195 1 Ag s 19 -2.047078 1 Ag dxx 70 -1.991211 2 O dxx 22 -1.822193 1 Ag dyy 24 -1.822193 1 Ag dzz 28 -1.778671 1 Ag dyy Vector 59 Occ=0.000000D+00 E= 3.003870D+00 MO Center= -6.3D-02, 4.2D-07, 1.1D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 13.886409 1 Ag s 4 12.916503 1 Ag s 25 -4.505037 1 Ag dxx 3 -4.357572 1 Ag s 22 -4.052773 1 Ag dyy 24 -4.052773 1 Ag dzz 19 -3.596407 1 Ag dxx 28 -3.440720 1 Ag dyy 30 -3.440720 1 Ag dzz 34 -3.278842 1 Ag dyy Vector 60 Occ=0.000000D+00 E= 4.742427D+00 MO Center= 1.6D+00, 3.6D-06, 9.1D-07, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.496553 2 O py 50 -1.235769 2 O py 58 -0.901579 2 O py 55 0.374614 2 O pz 62 0.369107 2 O py 51 -0.309335 2 O pz 59 -0.225681 2 O pz 17 -0.100823 1 Ag py 63 0.092394 2 O pz 43 -0.090754 1 Ag fyyy Vector 61 Occ=0.000000D+00 E= 4.742427D+00 MO Center= 1.6D+00, 2.6D-08, 1.5D-08, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.496553 2 O pz 51 -1.235769 2 O pz 59 -0.901579 2 O pz 54 -0.374614 2 O py 63 0.369107 2 O pz 50 0.309335 2 O py 58 0.225681 2 O py 18 -0.100823 1 Ag pz 62 -0.092394 2 O py 44 -0.090754 1 Ag fyyz Vector 62 Occ=0.000000D+00 E= 4.802582D+00 MO Center= 1.5D+00, -3.1D-06, -7.8D-07, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.125540 1 Ag s 31 -1.695636 1 Ag dxx 53 1.576354 2 O px 56 1.405623 2 O s 57 -1.368703 2 O px 4 -1.298503 1 Ag s 49 -1.234738 2 O px 34 -1.116643 1 Ag dyy 36 -1.116643 1 Ag dzz 10 -0.608092 1 Ag px Vector 63 Occ=0.000000D+00 E= 5.290313D+00 MO Center= -2.2D-01, -4.2D-07, -1.7D-07, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -2.037217 1 Ag fxxy 43 -2.040212 1 Ag fyyy 45 -2.040212 1 Ag fyzz 11 1.912557 1 Ag py 8 1.540714 1 Ag py 39 -0.852893 1 Ag fxxz 44 -0.854148 1 Ag fyyz 46 -0.854147 1 Ag fzzz 12 0.800704 1 Ag pz 14 -0.654770 1 Ag py Vector 64 Occ=0.000000D+00 E= 5.290313D+00 MO Center= -2.2D-01, -4.8D-08, 5.3D-08, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -2.037217 1 Ag fxxz 44 -2.040212 1 Ag fyyz 46 -2.040212 1 Ag fzzz 12 1.912557 1 Ag pz 9 1.540714 1 Ag pz 38 0.852893 1 Ag fxxy 43 0.854147 1 Ag fyyy 45 0.854148 1 Ag fyzz 11 -0.800704 1 Ag py 15 -0.654770 1 Ag pz Vector 65 Occ=0.000000D+00 E= 5.664522D+00 MO Center= 2.0D-02, -4.5D-07, -1.1D-07, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.309372 1 Ag s 10 -2.599874 1 Ag px 40 2.355476 1 Ag fxyy 42 2.355476 1 Ag fxzz 37 2.185494 1 Ag fxxx 7 -1.461388 1 Ag px 13 1.419488 1 Ag px 25 -1.312385 1 Ag dxx 34 -1.290497 1 Ag dyy 36 -1.290497 1 Ag dzz Vector 66 Occ=0.000000D+00 E= 6.487919D+00 MO Center= 1.6D+00, 9.9D-07, 2.5D-07, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.949664 2 O dyz 74 -0.910264 2 O dyz 35 0.076787 1 Ag dyz 41 0.037086 1 Ag fxyz 29 -0.026861 1 Ag dyz Vector 67 Occ=0.000000D+00 E= 6.487920D+00 MO Center= 1.6D+00, 9.9D-07, 2.5D-07, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.974832 2 O dyy 69 -0.974832 2 O dzz 73 -0.455132 2 O dyy 75 0.455132 2 O dzz 34 0.038394 1 Ag dyy 36 -0.038394 1 Ag dzz Vector 68 Occ=0.000000D+00 E= 6.529562D+00 MO Center= 1.6D+00, -5.6D-07, -1.5D-07, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.908375 2 O dxy 71 -0.978048 2 O dxy 66 0.459196 2 O dxz 72 -0.235339 2 O dxz 32 -0.157379 1 Ag dxy 43 0.122263 1 Ag fyyy 45 0.122263 1 Ag fyzz 26 -0.111758 1 Ag dxy 11 -0.106322 1 Ag py 58 0.066086 2 O py Vector 69 Occ=0.000000D+00 E= 6.529562D+00 MO Center= 1.6D+00, -8.6D-07, -2.1D-07, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.908375 2 O dxz 72 -0.978048 2 O dxz 65 -0.459196 2 O dxy 71 0.235339 2 O dxy 33 -0.157379 1 Ag dxz 44 0.122263 1 Ag fyyz 46 0.122263 1 Ag fzzz 27 -0.111758 1 Ag dxz 12 -0.106322 1 Ag pz 59 0.066086 2 O pz Vector 70 Occ=0.000000D+00 E= 6.897069D+00 MO Center= 1.6D+00, -1.3D-07, -3.2D-08, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.348200 2 O s 64 -1.175544 2 O dxx 10 -0.846962 1 Ag px 4 0.827572 1 Ag s 57 -0.796649 2 O px 70 0.662010 2 O dxx 73 -0.659947 2 O dyy 75 -0.659947 2 O dzz 25 -0.581813 1 Ag dxx 67 0.574237 2 O dyy Vector 71 Occ=0.000000D+00 E= 9.209230D+00 MO Center= -3.0D-01, -1.5D-08, -3.6D-09, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.953991 1 Ag s 19 -13.805479 1 Ag dxx 22 -13.872893 1 Ag dyy 24 -13.872893 1 Ag dzz 2 -11.813299 1 Ag s 5 10.374021 1 Ag s 25 -4.138483 1 Ag dxx 28 -3.943766 1 Ag dyy 30 -3.943766 1 Ag dzz 3 3.788545 1 Ag s Vector 72 Occ=0.000000D+00 E= 1.723224D+01 MO Center= 1.6D+00, -2.8D-09, -7.0D-10, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 7.983127 2 O s 56 5.050746 2 O s 64 -3.286220 2 O dxx 67 -3.292684 2 O dyy 69 -3.292684 2 O dzz 70 -2.491013 2 O dxx 73 -2.485758 2 O dyy 75 -2.485758 2 O dzz 48 -1.985468 2 O s 60 -1.268927 2 O s Vector 73 Occ=0.000000D+00 E= 4.596080D+01 MO Center= -2.4D-01, 7.3D-11, 2.0D-11, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 20.031526 1 Ag s 2 -12.132504 1 Ag s 19 -9.312178 1 Ag dxx 22 -9.340390 1 Ag dyy 24 -9.340390 1 Ag dzz 5 7.025691 1 Ag s 3 5.657697 1 Ag s 1 3.999852 1 Ag s 25 -2.476461 1 Ag dxx 28 -2.386234 1 Ag dyy Vector 74 Occ=0.000000D+00 E= 6.558124D+01 MO Center= 1.6D+00, 2.6D-10, 6.7D-11, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.356490 2 O s 56 4.764228 2 O s 48 -4.225345 2 O s 47 2.688641 2 O s 64 -2.226768 2 O dxx 67 -2.228039 2 O dyy 69 -2.228039 2 O dzz 70 -2.130215 2 O dxx 73 -2.127890 2 O dyy 75 -2.127890 2 O dzz Vector 75 Occ=0.000000D+00 E= 1.145999D+02 MO Center= -2.3D-01, 1.9D-11, 4.9D-12, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.308778 1 Ag s 2 -5.339827 1 Ag s 19 -3.450709 1 Ag dxx 22 -3.460158 1 Ag dyy 24 -3.460158 1 Ag dzz 1 3.192623 1 Ag s 5 2.454057 1 Ag s 3 2.340617 1 Ag s 25 -0.878478 1 Ag dxx 28 -0.848032 1 Ag dyy center of mass -------------- x = 0.03564461 y = 0.00000000 z = -0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 171.019209964755 0.000000000000 0.000000000000 0.000000000000 171.019209964755 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -13.000000 -13.000000 27.000000 1 1 0 0 -1.283320 -8.986869 -8.986869 16.690419 1 0 1 0 0.000042 0.000021 0.000021 0.000000 1 0 0 1 0.000011 0.000005 0.000005 -0.000000 2 2 0 0 -14.866092 -47.190980 -47.190980 79.515868 2 1 1 0 -0.000241 -0.000121 -0.000121 0.000000 2 1 0 1 -0.000061 -0.000030 -0.000030 -0.000000 2 0 2 0 -14.969525 -7.484762 -7.484762 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -14.969525 -7.484762 -7.484762 0.000000 Saving state for dft with suffix hess /people/bylaska/Work/SNWC/tifany-105149-perm/dft-pbe0-105149.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 44.1 date: Wed Jun 24 16:02:36 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 45.4 Time prior to 1st pass: 45.4 Total DFT energy = -221.610586246107 One electron energy = -442.344479770374 Coulomb energy = 199.552034360537 Exchange-Corr. energy = -22.296764598403 Nuclear repulsion energy = 43.478623762133 Numeric. integr. density = 25.999994516490 Total iterative time = 2.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Ag -0.410643 0.000000 -0.000000 0.001492 0.000002 0.000001 2 O 3.085328 0.000000 -0.000000 0.000000 0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 49.4 date: Wed Jun 24 16:02:41 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 50.5 Time prior to 1st pass: 50.5 Total DFT energy = -221.610586489952 One electron energy = -441.874623073169 Coulomb energy = 199.327791447023 Exchange-Corr. energy = -22.295057894463 Nuclear repulsion energy = 43.231303030657 Numeric. integr. density = 25.999993848058 Total iterative time = 2.4s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Ag -0.430643 0.000000 -0.000000 -0.001428 0.000003 0.000001 2 O 3.085328 0.000000 -0.000000 0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 54.5 date: Wed Jun 24 16:02:47 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 55.5 Time prior to 1st pass: 55.5 Total DFT energy = -221.610593795873 One electron energy = -442.108622970430 Coulomb energy = 199.439495702866 Exchange-Corr. energy = -22.295900856787 Nuclear repulsion energy = 43.354434328477 Numeric. integr. density = 25.999994109893 Total iterative time = 1.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Ag -0.420643 0.010000 -0.000000 -0.000003 -0.000020 0.000001 2 O 3.085328 0.000000 -0.000000 0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 59.0 date: Wed Jun 24 16:02:51 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 60.0 Time prior to 1st pass: 60.0 Total DFT energy = -221.610593868497 One electron energy = -442.108622740683 Coulomb energy = 199.439495013678 Exchange-Corr. energy = -22.295900469970 Nuclear repulsion energy = 43.354434328477 Numeric. integr. density = 25.999994109893 Total iterative time = 1.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Ag -0.420643 -0.010000 -0.000000 -0.000003 0.000024 0.000001 2 O 3.085328 0.000000 -0.000000 0.000000 0.000000 0.000000 atom: 1 xyz: 3(+) wall time: 63.5 date: Wed Jun 24 16:02:56 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 64.5 Time prior to 1st pass: 64.5 Total DFT energy = -221.610593822748 One electron energy = -442.108622884035 Coulomb energy = 199.439495445206 Exchange-Corr. energy = -22.295900712395 Nuclear repulsion energy = 43.354434328477 Numeric. integr. density = 25.999994109893 Total iterative time = 1.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Ag -0.420643 0.000000 0.010000 -0.000003 0.000003 -0.000021 2 O 3.085328 0.000000 -0.000000 0.000000 0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 68.0 date: Wed Jun 24 16:03:00 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 69.0 Time prior to 1st pass: 69.0 Total DFT energy = -221.610593839596 One electron energy = -442.108622820257 Coulomb energy = 199.439495266499 Exchange-Corr. energy = -22.295900614315 Nuclear repulsion energy = 43.354434328477 Numeric. integr. density = 25.999994109893 Total iterative time = 1.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Ag -0.420643 0.000000 -0.010000 -0.000003 0.000003 0.000023 2 O 3.085328 0.000000 -0.000000 0.000000 0.000000 0.000000 atom: 2 xyz: 1(+) wall time: 72.6 date: Wed Jun 24 16:03:05 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 73.6 Time prior to 1st pass: 73.6 Total DFT energy = -221.610586491448 One electron energy = -441.874623075160 Coulomb energy = 199.327791447395 Exchange-Corr. energy = -22.295057894340 Nuclear repulsion energy = 43.231303030657 Numeric. integr. density = 25.999993848058 Total iterative time = 2.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Ag -0.420643 0.000000 -0.000000 -0.001428 0.000003 0.000001 2 O 3.095328 0.000000 -0.000000 0.001428 -0.000003 -0.000001 atom: 2 xyz: 1(-) wall time: 77.6 date: Wed Jun 24 16:03:10 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 78.6 Time prior to 1st pass: 78.6 Total DFT energy = -221.610586247093 One electron energy = -442.344479771653 Coulomb energy = 199.552034360751 Exchange-Corr. energy = -22.296764598324 Nuclear repulsion energy = 43.478623762133 Numeric. integr. density = 25.999994516490 Total iterative time = 2.3s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Ag -0.420643 0.000000 -0.000000 0.001492 0.000002 0.000001 2 O 3.075328 0.000000 -0.000000 -0.001492 -0.000002 -0.000001 atom: 2 xyz: 2(+) wall time: 82.8 date: Wed Jun 24 16:03:15 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 83.8 Time prior to 1st pass: 83.8 Total DFT energy = -221.610593867722 One electron energy = -442.108622736419 Coulomb energy = 199.439495009757 Exchange-Corr. energy = -22.295900469537 Nuclear repulsion energy = 43.354434328477 Numeric. integr. density = 25.999994109893 Total iterative time = 1.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Ag -0.420643 0.000000 -0.000000 -0.000003 0.000024 0.000001 2 O 3.085328 0.010000 -0.000000 0.000003 -0.000024 -0.000001 atom: 2 xyz: 2(-) wall time: 87.2 date: Wed Jun 24 16:03:19 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 88.3 Time prior to 1st pass: 88.3 Total DFT energy = -221.610593795098 One electron energy = -442.108622966184 Coulomb energy = 199.439495698966 Exchange-Corr. energy = -22.295900856357 Nuclear repulsion energy = 43.354434328477 Numeric. integr. density = 25.999994109893 Total iterative time = 1.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Ag -0.420643 0.000000 -0.000000 -0.000003 -0.000020 0.000001 2 O 3.085328 -0.010000 -0.000000 0.000003 0.000020 -0.000001 atom: 2 xyz: 3(+) wall time: 91.8 date: Wed Jun 24 16:03:24 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 92.8 Time prior to 1st pass: 92.8 Total DFT energy = -221.610593840463 One electron energy = -442.108622823855 Coulomb energy = 199.439495269348 Exchange-Corr. energy = -22.295900614434 Nuclear repulsion energy = 43.354434328477 Numeric. integr. density = 25.999994109893 Total iterative time = 1.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Ag -0.420643 0.000000 -0.000000 -0.000003 0.000003 0.000023 2 O 3.085328 0.000000 0.010000 0.000003 -0.000003 -0.000023 atom: 2 xyz: 3(-) wall time: 96.3 date: Wed Jun 24 16:03:28 2020 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Caching 1-el integrals Time after variat. SCF: 97.3 Time prior to 1st pass: 97.3 Total DFT energy = -221.610593821874 One electron energy = -442.108622881663 Coulomb energy = 199.439495443520 Exchange-Corr. energy = -22.295900712209 Nuclear repulsion energy = 43.354434328477 Numeric. integr. density = 25.999994109893 Total iterative time = 1.8s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Ag -0.420643 0.000000 -0.000000 -0.000003 0.000003 -0.000021 2 O 3.085328 0.000000 -0.010000 0.000003 -0.000003 0.000021 finite difference hessian delta = 1.000000000000000E-002 1 2 3 4 5 6 1 0.1460 -0.0000 -0.0000 -0.1460 0.0000 0.0000 2 -0.0000 -0.0022 0.0000 0.0000 0.0022 -0.0000 3 -0.0000 0.0000 -0.0022 0.0000 -0.0000 0.0022 4 -0.1460 0.0000 0.0000 0.1460 -0.0000 -0.0000 5 0.0000 0.0022 -0.0000 -0.0000 -0.0022 0.0000 6 0.0000 -0.0000 0.0022 -0.0000 0.0000 -0.0022 finite difference derivative dipole; delta = 1.000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = 0.6083 [ 2.9219] d_dipole_x/ = -0.0008 [ -0.0038] d_dipole_x/ = -0.0002 [ -0.0010] d_dipole_x/ = 0.3917 [ 1.8813] d_dipole_x/ = 0.0008 [ 0.0038] d_dipole_x/ = 0.0002 [ 0.0010] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = 0.0000 [ 0.0002] d_dipole_y/ = 1.1688 [ 5.6141] d_dipole_y/ = 0.0000 [ 0.0000] d_dipole_y/ = -0.0000 [ -0.0002] d_dipole_y/ = -0.1688 [ -0.8109] d_dipole_y/ = -0.0000 [ -0.0000] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 0.0000 [ 0.0000] d_dipole_z/ = 1.1688 [ 5.6139] d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = -0.1688 [ -0.8107] triangle hessian written to /people/bylaska/Work/SNWC/tifany-105149-perm/dft-pbe0-105149.hess derivative dipole written to /people/bylaska/Work/SNWC/tifany-105149-perm/dft-pbe0-105149.fd_ddipole Deleting state for dft with suffix hess /people/bylaska/Work/SNWC/tifany-105149-perm/dft-pbe0-105149.movecs Vibrational analysis via the FX method See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross Vib: Default input used Nuclear Hessian passed symmetry test ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- Ag 1 -4.2064252D-01 0.0000000D+00 -1.3877788D-17 1.0690509D+02 O 2 3.0853283D+00 0.0000000D+00 -1.3877788D-17 1.5994910D+01 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 ----- ----- ----- ----- ----- 1 1.36546D+00 2 -2.15315D-04 -2.05567D-02 3 -5.50107D-05 2.24814D-06 -2.05606D-02 4 -3.53011D+00 1.79094D-04 4.28123D-05 9.12634D+00 5 9.34196D-04 5.31451D-02 -5.86142D-06 -1.43909D-03 -1.37395D-01 6 2.41558D-04 -5.76382D-06 5.31549D-02 -3.67589D-04 1.50273D-05 -1.37421D-01 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency -64.61 -64.60 -0.01 0.01 0.16 526.54 1 0.00004 0.00022 0.00104 0.00018 0.09020 -0.03489 2 0.01484 0.03158 0.02870 -0.08552 -0.00025 0.00000 3 -0.03158 0.01484 0.08551 0.02870 -0.00107 0.00000 4 0.00003 0.00018 0.00105 0.00017 0.09020 0.23320 5 -0.09919 -0.21106 0.02871 -0.08551 0.00039 -0.00004 6 0.21106 -0.09919 0.08551 0.02870 -0.00090 -0.00001 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -64.613 || -0.000 0.164 -0.348 2 -64.604 || 0.000 -0.348 -0.164 3 -0.013 || 0.005 0.138 0.411 4 0.012 || 0.001 -0.411 0.138 5 0.160 || 0.433 -0.002 -0.005 6 526.537 || 0.337 0.000 0.000 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -64.613 || 0.006423 0.148 6.261 9.138 2 -64.604 || 0.006424 0.148 6.262 9.139 3 -0.013 || 0.008136 0.188 7.932 11.576 4 0.012 || 0.008137 0.188 7.932 11.576 5 0.160 || 0.008137 0.188 7.932 11.577 6 526.537 || 0.004916 0.113 4.792 6.994 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Dependent rotation vector no. 1 found in ECKART; assuming linear geometry Projected Nuclear Hessian trans-rot subspace norm:7.5232D-37 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 4 5 6 ----- ----- ----- ----- ----- 1 1.36546D+00 2 -6.33858D-20 0.00000D+00 3 -2.77313D-20 0.00000D+00 0.00000D+00 4 -3.53011D+00 2.04838D-19 5.12095D-20 9.12634D+00 5 2.86773D-19 1.04877D-17 1.28024D-21 -6.35477D-19 0.00000D+00 6 8.19351D-20 -6.40118D-22 1.04877D-17 -1.58869D-19 0.00000D+00 0.00000D+00 center of mass -------------- x = 0.03564461 y = 0.00000000 z = -0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 171.019209964755 0.000000000000 0.000000000000 0.000000000000 171.019209964755 Rotational Constants -------------------- A= 0.000000 cm-1 ( 0.000000 K) B= 0.352008 cm-1 ( 0.506450 K) C= 0.352008 cm-1 ( 0.506450 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Linear Molecule Zero-Point correction to Energy = 0.752 kcal/mol ( 0.001199 au) Thermal correction to Energy = 2.362 kcal/mol ( 0.003763 au) Thermal correction to Enthalpy = 2.954 kcal/mol ( 0.004707 au) Total Entropy = 55.564 cal/mol-K - Translational = 40.315 cal/mol-K (mol. weight = 122.9000) - Rotational = 14.655 cal/mol-K (symmetry # = 1) - Vibrational = 0.595 cal/mol-K Cv (constant volume heat capacity) = 6.156 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 1.986 cal/mol-K - Vibrational = 1.191 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 4 5 6 P.Frequency -0.00 0.00 0.00 0.00 0.00 526.54 1 0.09020 0.00000 0.00000 0.00000 0.00000 -0.03489 2 0.00000 0.09672 0.00000 0.00000 0.00000 0.00000 3 0.00000 0.00000 -0.09672 0.00000 0.00000 0.00000 4 0.09020 0.00000 0.00000 0.00000 0.00000 0.23320 5 0.00000 0.00000 0.00000 0.25004 0.00000 0.00000 6 0.00000 0.00000 0.00000 0.00000 -0.25004 0.00000 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || 0.433 0.000 0.000 2 0.000 || -0.000 0.543 0.000 3 0.000 || 0.000 -0.000 -0.543 4 0.000 || 0.001 -0.203 -0.000 5 0.000 || 0.000 -0.000 -0.203 6 526.537 || 0.337 -0.000 -0.000 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.008137 0.188 7.932 11.576 2 0.000 || 0.012779 0.295 12.458 18.181 3 0.000 || 0.012778 0.295 12.457 18.180 4 0.000 || 0.001782 0.041 1.737 2.535 5 0.000 || 0.001781 0.041 1.736 2.534 6 526.537 || 0.004916 0.113 4.792 6.994 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 50.0s wall: 59.7s NWChem Input Module ------------------- unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Ag Def2-TZVP 14 46 6s4p3d1f O 6-311++G(2d,2p) 11 29 5s4p2d 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 -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 19.000 2.223 2 8.000 1.576 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -0.42064252 0.00000000 -0.00000000 2.223 2 3.08532830 0.00000000 -0.00000000 1.576 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 112, 0 ) 0 2 ( 80, 0 ) 0 number of -cosmo- surface points = 192 molecular surface = 72.920 angstrom**2 molecular volume = 50.026 angstrom**3 G(cav/disp) = 1.225 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 2 No. of electrons : 26 Alpha electrons : 13 Beta electrons : 13 Charge : 1 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: 75 number of shells: 25 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. --- ---------- --------- --------- --------- Ag 1.60 123 9.0 590 O 0.60 49 10.0 434 Grid pruning is: on Number of quadrature shells: 172 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=pbe0 formula=Ag1O1 charge=1 mult=1 Time after variat. SCF: 102.1 Time prior to 1st pass: 102.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62241134 Stack Space remaining (MW): 62.26 62258708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -221.6105936506 -2.65D+02 8.73D-07 7.60D-11 102.6 d= 0,ls=0.0,diis 2 -221.6105936508 -2.66D-10 7.90D-08 1.05D-10 103.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62240334 Stack Space remaining (MW): 62.26 62258708 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -221.7364700476 -1.26D-01 3.75D-03 1.15D-02 103.7 d= 0,ls=0.0,diis 2 -221.7338853228 2.58D-03 1.41D-03 7.67D-02 104.3 d= 0,ls=0.0,diis 3 -221.7404235578 -6.54D-03 4.82D-04 3.74D-03 104.8 d= 0,ls=0.0,diis 4 -221.7407301647 -3.07D-04 2.07D-04 3.98D-04 105.4 d= 0,ls=0.0,diis 5 -221.7407517680 -2.16D-05 3.21D-05 1.05D-05 106.0 d= 0,ls=0.0,diis 6 -221.7407487101 3.06D-06 1.13D-05 1.58D-06 106.5 d= 0,ls=0.0,diis 7 -221.7407495951 -8.85D-07 2.95D-06 1.06D-07 107.1 Total DFT energy = -221.740749595105 One electron energy = -436.353138711121 Coulomb energy = 199.209918659985 Exchange-Corr. energy = -22.283813154399 Nuclear repulsion energy = 43.354610682776 COSMO energy = -5.668327072346 Numeric. integr. density = 25.999994207341 Total iterative time = 5.0s COSMO solvation results ----------------------- gas phase energy = -221.610593650833 sol phase energy = -221.740749595105 (electrostatic) solvation energy = 0.130155944272 ( 81.67 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.931619D+01 MO Center= 1.6D+00, -1.2D-08, -3.0D-09, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.552698 2 O s 48 0.465036 2 O s Vector 2 Occ=2.000000D+00 E=-3.957334D+00 MO Center= -2.2D-01, 1.3D-06, 3.2D-07, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.928880 1 Ag s 2 -0.717399 1 Ag s 4 0.415604 1 Ag s 1 0.198184 1 Ag s Vector 3 Occ=2.000000D+00 E=-2.557084D+00 MO Center= -2.2D-01, 6.4D-07, 1.6D-07, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.881609 1 Ag px 10 0.156162 1 Ag px Vector 4 Occ=2.000000D+00 E=-2.534555D+00 MO Center= -2.2D-01, -3.1D-07, 8.4D-08, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.880450 1 Ag py 11 0.155475 1 Ag py 9 0.062703 1 Ag pz Vector 5 Occ=2.000000D+00 E=-2.534555D+00 MO Center= -2.2D-01, 5.9D-07, -1.3D-08, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.880450 1 Ag pz 12 0.155475 1 Ag pz 8 -0.062703 1 Ag py Vector 6 Occ=2.000000D+00 E=-1.004087D+00 MO Center= 1.5D+00, -8.3D-07, -2.1D-07, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 0.585007 2 O s 56 0.433552 2 O s 48 -0.193692 2 O s 47 -0.125674 2 O s 7 -0.088650 1 Ag px 19 0.088311 1 Ag dxx 25 0.070911 1 Ag dxx 3 -0.070388 1 Ag s 57 -0.060751 2 O px 70 0.044885 2 O dxx Vector 7 Occ=2.000000D+00 E=-5.373377D-01 MO Center= 3.7D-01, 4.7D-05, 1.2D-05, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.557462 1 Ag dxx 25 0.344180 1 Ag dxx 22 -0.272828 1 Ag dyy 24 -0.272828 1 Ag dzz 53 -0.215470 2 O px 57 -0.177048 2 O px 28 -0.152833 1 Ag dyy 30 -0.152833 1 Ag dzz 52 -0.150521 2 O s 49 -0.139577 2 O px Vector 8 Occ=2.000000D+00 E=-5.357614D-01 MO Center= -3.5D-02, 1.1D-06, 8.0D-07, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.041700 1 Ag dxz 27 0.606978 1 Ag dxz 20 -0.275835 1 Ag dxy 33 0.193482 1 Ag dxz 26 -0.160724 1 Ag dxy 55 0.121908 2 O pz 59 0.105136 2 O pz 51 0.082359 2 O pz 32 -0.051233 1 Ag dxy 54 -0.032280 2 O py Vector 9 Occ=2.000000D+00 E=-5.357614D-01 MO Center= -3.5D-02, -4.3D-05, -1.1D-05, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.041699 1 Ag dxy 26 0.606978 1 Ag dxy 21 0.275835 1 Ag dxz 32 0.193482 1 Ag dxy 27 0.160724 1 Ag dxz 54 0.121908 2 O py 58 0.105136 2 O py 50 0.082359 2 O py 33 0.051233 1 Ag dxz 55 0.032280 2 O pz Vector 10 Occ=2.000000D+00 E=-5.057821D-01 MO Center= -2.2D-01, -6.0D-07, -1.5D-07, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.150343 1 Ag dyz 29 0.665052 1 Ag dyz 35 0.219184 1 Ag dyz Vector 11 Occ=2.000000D+00 E=-5.056631D-01 MO Center= -2.2D-01, -6.1D-07, -1.5D-07, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.575269 1 Ag dyy 24 -0.575269 1 Ag dzz 28 0.332658 1 Ag dyy 30 -0.332658 1 Ag dzz 34 0.109181 1 Ag dyy 36 -0.109181 1 Ag dzz Vector 12 Occ=2.000000D+00 E=-3.686714D-01 MO Center= 1.4D+00, -1.7D-05, -1.1D-05, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.362934 1 Ag dxy 54 -0.359031 2 O py 58 -0.341970 2 O py 50 -0.245878 2 O py 21 0.235154 1 Ag dxz 55 -0.232625 2 O pz 59 -0.221571 2 O pz 26 0.190404 1 Ag dxy 51 -0.159310 2 O pz 27 0.123368 1 Ag dxz Vector 13 Occ=2.000000D+00 E=-3.686714D-01 MO Center= 1.4D+00, -3.6D-06, 5.7D-06, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.362934 1 Ag dxz 55 -0.359031 2 O pz 59 -0.341970 2 O pz 51 -0.245878 2 O pz 20 -0.235154 1 Ag dxy 54 0.232625 2 O py 58 0.221571 2 O py 27 0.190404 1 Ag dxz 50 0.159310 2 O py 26 -0.123368 1 Ag dxy Vector 14 Occ=0.000000D+00 E=-2.878284D-01 MO Center= 8.8D-01, 2.8D-05, 7.1D-06, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.501643 1 Ag s 57 -0.353179 2 O px 53 -0.336710 2 O px 19 -0.319177 1 Ag dxx 3 -0.254932 1 Ag s 49 -0.224017 2 O px 4 -0.208912 1 Ag s 22 0.186481 1 Ag dyy 24 0.186481 1 Ag dzz 31 -0.179204 1 Ag dxx Vector 15 Occ=0.000000D+00 E=-1.272376D-01 MO Center= -5.8D-01, -9.5D-06, -2.4D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.004131 1 Ag s 4 -0.383009 1 Ag s 3 -0.332845 1 Ag s 6 0.305590 1 Ag s 2 0.228975 1 Ag s 57 0.215795 2 O px 13 -0.185153 1 Ag px 56 -0.184112 2 O s 19 0.179514 1 Ag dxx 53 0.178227 2 O px Vector 16 Occ=0.000000D+00 E= 8.071836D-03 MO Center= -3.3D-01, -1.5D-06, 2.1D-06, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.692083 1 Ag pz 15 0.413940 1 Ag pz 17 -0.224477 1 Ag py 9 -0.210448 1 Ag pz 14 -0.134262 1 Ag py 59 -0.105446 2 O pz 55 -0.099003 2 O pz 63 -0.083610 2 O pz 8 0.068259 1 Ag py 51 -0.066358 2 O pz Vector 17 Occ=0.000000D+00 E= 8.071836D-03 MO Center= -3.3D-01, -3.7D-05, -1.2D-05, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.692083 1 Ag py 14 0.413940 1 Ag py 18 0.224477 1 Ag pz 8 -0.210448 1 Ag py 15 0.134262 1 Ag pz 58 -0.105446 2 O py 54 -0.099003 2 O py 62 -0.083610 2 O py 9 -0.068259 1 Ag pz 50 -0.066358 2 O py Vector 18 Occ=0.000000D+00 E= 3.822776D-02 MO Center= 8.3D-01, 1.4D-05, 3.6D-06, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -1.216301 1 Ag s 16 -1.190087 1 Ag px 5 1.117112 1 Ag s 60 0.973529 2 O s 61 -0.423898 2 O px 31 -0.407783 1 Ag dxx 13 -0.389213 1 Ag px 34 -0.276251 1 Ag dyy 36 -0.276251 1 Ag dzz 52 0.182119 2 O s Vector 19 Occ=0.000000D+00 E= 1.023899D-01 MO Center= -1.4D+00, 1.3D-05, 3.3D-06, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.957596 1 Ag s 6 -2.111680 1 Ag s 31 -1.159434 1 Ag dxx 34 -1.136466 1 Ag dyy 36 -1.136466 1 Ag dzz 28 -0.670830 1 Ag dyy 30 -0.670830 1 Ag dzz 25 -0.610806 1 Ag dxx 16 0.472842 1 Ag px 3 -0.450791 1 Ag s Vector 20 Occ=0.000000D+00 E= 1.721198D-01 MO Center= 2.3D+00, -3.4D-05, -8.5D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.484682 2 O px 56 -0.814260 2 O s 60 0.713395 2 O s 6 -0.696870 1 Ag s 16 -0.538787 1 Ag px 31 0.520180 1 Ag dxx 34 0.367328 1 Ag dyy 36 0.367328 1 Ag dzz 57 -0.360787 2 O px 4 0.261075 1 Ag s Vector 21 Occ=0.000000D+00 E= 1.748263D-01 MO Center= 5.7D-01, 9.1D-07, 1.3D-07, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.345311 1 Ag pz 18 -0.816846 1 Ag pz 63 -0.615400 2 O pz 14 -0.341531 1 Ag py 9 -0.246461 1 Ag pz 17 0.207371 1 Ag py 12 -0.162778 1 Ag pz 62 0.156230 2 O py 59 0.138831 2 O pz 8 0.062568 1 Ag py Vector 22 Occ=0.000000D+00 E= 1.748263D-01 MO Center= 5.7D-01, 8.4D-05, 2.1D-05, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.345311 1 Ag py 17 -0.816846 1 Ag py 62 -0.615400 2 O py 15 0.341531 1 Ag pz 8 -0.246461 1 Ag py 18 -0.207371 1 Ag pz 11 -0.162778 1 Ag py 63 -0.156230 2 O pz 58 0.138831 2 O py 9 -0.062568 1 Ag pz Vector 23 Occ=0.000000D+00 E= 1.944069D-01 MO Center= 7.2D-01, 4.9D-07, -5.9D-07, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 63 1.424028 2 O pz 18 -1.100640 1 Ag pz 59 -0.470240 2 O pz 15 0.457368 1 Ag pz 62 -0.336631 2 O py 17 0.260184 1 Ag py 55 -0.122583 2 O pz 51 -0.117823 2 O pz 9 -0.116972 1 Ag pz 58 0.111162 2 O py Vector 24 Occ=0.000000D+00 E= 1.944069D-01 MO Center= 7.2D-01, -4.3D-05, -1.0D-05, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.424028 2 O py 17 -1.100640 1 Ag py 58 -0.470240 2 O py 14 0.457368 1 Ag py 63 0.336631 2 O pz 18 -0.260184 1 Ag pz 54 -0.122583 2 O py 50 -0.117823 2 O py 8 -0.116972 1 Ag py 59 -0.111162 2 O pz Vector 25 Occ=0.000000D+00 E= 2.274413D-01 MO Center= 2.6D-01, -1.7D-07, -4.3D-08, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 4.121277 2 O s 56 -2.126281 2 O s 16 -1.787530 1 Ag px 6 -1.631427 1 Ag s 61 -1.103969 2 O px 31 -0.470232 1 Ag dxx 13 0.446398 1 Ag px 34 -0.258931 1 Ag dyy 36 -0.258931 1 Ag dzz 4 -0.242606 1 Ag s Vector 26 Occ=0.000000D+00 E= 3.198986D-01 MO Center= 7.2D-01, 8.1D-06, 2.1D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 4.081750 2 O s 13 -2.420506 1 Ag px 61 -2.160303 2 O px 56 -1.100715 2 O s 6 -0.995731 1 Ag s 34 -0.957093 1 Ag dyy 36 -0.957093 1 Ag dzz 31 -0.740410 1 Ag dxx 25 -0.434071 1 Ag dxx 28 -0.269161 1 Ag dyy Vector 27 Occ=0.000000D+00 E= 3.793410D-01 MO Center= -2.1D-01, -8.5D-07, -2.1D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.977022 1 Ag dyz 29 -0.613381 1 Ag dyz 23 -0.492809 1 Ag dyz 74 0.044911 2 O dyz Vector 28 Occ=0.000000D+00 E= 3.811347D-01 MO Center= -2.1D-01, -6.1D-07, -1.5D-07, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.988223 1 Ag dyy 36 -0.988223 1 Ag dzz 28 -0.305887 1 Ag dyy 30 0.305887 1 Ag dzz 22 -0.246621 1 Ag dyy 24 0.246621 1 Ag dzz Vector 29 Occ=0.000000D+00 E= 4.568882D-01 MO Center= -1.1D-01, -4.7D-06, -3.1D-07, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.402707 1 Ag dxy 62 -0.657222 2 O py 26 -0.634108 1 Ag dxy 20 -0.490347 1 Ag dxy 17 0.329009 1 Ag py 14 0.187911 1 Ag py 58 -0.186282 2 O py 33 0.102288 1 Ag dxz 54 -0.029172 2 O py 50 -0.027908 2 O py Vector 30 Occ=0.000000D+00 E= 4.568882D-01 MO Center= -1.1D-01, -4.8D-07, -1.0D-06, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 2.402707 1 Ag dxz 63 -0.657222 2 O pz 27 -0.634108 1 Ag dxz 21 -0.490347 1 Ag dxz 18 0.329009 1 Ag pz 15 0.187911 1 Ag pz 59 -0.186282 2 O pz 32 -0.102288 1 Ag dxy 55 -0.029172 2 O pz 51 -0.027908 2 O pz Vector 31 Occ=0.000000D+00 E= 5.639548D-01 MO Center= -1.2D-01, -6.2D-07, -1.6D-07, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.735523 1 Ag s 31 -4.659438 1 Ag dxx 60 3.530543 2 O s 13 -3.007826 1 Ag px 6 -1.705655 1 Ag s 56 1.665745 2 O s 28 -1.397175 1 Ag dyy 30 -1.397175 1 Ag dzz 34 -1.285878 1 Ag dyy 36 -1.285878 1 Ag dzz Vector 32 Occ=0.000000D+00 E= 7.806737D-01 MO Center= -1.7D-01, 4.2D-06, 1.1D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.368490 1 Ag s 60 -2.238342 2 O s 5 2.157064 1 Ag s 31 2.004375 1 Ag dxx 13 1.925678 1 Ag px 56 -1.586620 2 O s 61 1.249695 2 O px 25 -1.133798 1 Ag dxx 2 -1.044682 1 Ag s 28 -1.039340 1 Ag dyy Vector 33 Occ=0.000000D+00 E= 9.297464D-01 MO Center= 1.8D+00, -1.4D-05, -3.5D-06, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.416839 1 Ag s 56 6.483731 2 O s 60 -3.919976 2 O s 52 -2.306196 2 O s 34 -1.851275 1 Ag dyy 36 -1.851275 1 Ag dzz 31 -1.834783 1 Ag dxx 73 -1.098983 2 O dyy 75 -1.098983 2 O dzz 25 -1.076672 1 Ag dxx Vector 34 Occ=0.000000D+00 E= 1.013524D+00 MO Center= 1.6D+00, 3.3D-05, 8.9D-06, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 1.703020 2 O py 62 -0.882505 2 O py 54 -0.813516 2 O py 59 0.452368 2 O pz 32 -0.310593 1 Ag dxy 17 0.293062 1 Ag py 50 -0.254514 2 O py 63 -0.234417 2 O pz 55 -0.216092 2 O pz 14 -0.214020 1 Ag py Vector 35 Occ=0.000000D+00 E= 1.013524D+00 MO Center= 1.6D+00, 3.7D-07, -3.2D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.703020 2 O pz 63 -0.882505 2 O pz 55 -0.813516 2 O pz 58 -0.452368 2 O py 33 -0.310593 1 Ag dxz 18 0.293062 1 Ag pz 51 -0.254514 2 O pz 62 0.234417 2 O py 54 0.216092 2 O py 15 -0.214020 1 Ag pz Vector 36 Occ=0.000000D+00 E= 1.051284D+00 MO Center= 1.1D+00, -2.0D-05, -5.1D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 36.778510 1 Ag s 34 -10.292481 1 Ag dyy 36 -10.292481 1 Ag dzz 31 -8.835348 1 Ag dxx 28 -4.727938 1 Ag dyy 30 -4.727938 1 Ag dzz 56 -4.461227 2 O s 25 -4.401042 1 Ag dxx 4 -3.615682 1 Ag s 6 -2.238825 1 Ag s Vector 37 Occ=0.000000D+00 E= 1.205644D+00 MO Center= -2.2D-01, 5.7D-06, 1.4D-06, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 51.919469 1 Ag s 31 -15.065949 1 Ag dxx 34 -14.533228 1 Ag dyy 36 -14.533228 1 Ag dzz 25 -7.290251 1 Ag dxx 28 -7.070964 1 Ag dyy 30 -7.070964 1 Ag dzz 4 -3.818380 1 Ag s 6 -3.130807 1 Ag s 19 -2.480964 1 Ag dxx Vector 38 Occ=0.000000D+00 E= 1.407757D+00 MO Center= 7.8D-01, -4.6D-06, -1.1D-06, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.614532 1 Ag py 71 -1.214572 2 O dxy 14 -1.177479 1 Ag py 8 -0.734890 1 Ag py 32 -0.698570 1 Ag dxy 12 0.399357 1 Ag pz 26 0.391159 1 Ag dxy 72 -0.300426 2 O dxz 15 -0.291251 1 Ag pz 62 0.281321 2 O py Vector 39 Occ=0.000000D+00 E= 1.407757D+00 MO Center= 7.8D-01, 2.5D-06, 6.0D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.614533 1 Ag pz 72 -1.214572 2 O dxz 15 -1.177480 1 Ag pz 9 -0.734891 1 Ag pz 33 -0.698570 1 Ag dxz 11 -0.399357 1 Ag py 27 0.391159 1 Ag dxz 71 0.300426 2 O dxy 14 0.291252 1 Ag py 63 0.281321 2 O pz Vector 40 Occ=0.000000D+00 E= 1.409920D+00 MO Center= 3.2D-01, 2.1D-06, 5.2D-07, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 51.613065 1 Ag s 34 -14.086608 1 Ag dyy 36 -14.086608 1 Ag dzz 31 -13.348969 1 Ag dxx 25 -6.513327 1 Ag dxx 28 -6.473862 1 Ag dyy 30 -6.473863 1 Ag dzz 4 -5.657094 1 Ag s 60 -3.456783 2 O s 6 -2.232605 1 Ag s Vector 41 Occ=0.000000D+00 E= 1.452122D+00 MO Center= 1.6D+00, -1.3D-06, -3.4D-07, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.866216 2 O dyy 75 -0.866216 2 O dzz 34 -0.110818 1 Ag dyy 36 0.110818 1 Ag dzz 40 0.068648 1 Ag fxyy 42 -0.068648 1 Ag fxzz 22 0.029537 1 Ag dyy 24 -0.029537 1 Ag dzz Vector 42 Occ=0.000000D+00 E= 1.452217D+00 MO Center= 1.6D+00, -1.3D-06, -3.4D-07, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 1.732445 2 O dyz 35 -0.221442 1 Ag dyz 41 0.137321 1 Ag fxyz 23 0.058666 1 Ag dyz Vector 43 Occ=0.000000D+00 E= 1.509004D+00 MO Center= 3.8D-01, 1.0D-06, 3.1D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.657597 1 Ag py 71 1.139519 2 O dxy 8 -0.826531 1 Ag py 14 -0.821060 1 Ag py 32 0.625224 1 Ag dxy 26 -0.512576 1 Ag dxy 38 -0.434099 1 Ag fxxy 17 0.376691 1 Ag py 12 0.355219 1 Ag pz 20 0.354539 1 Ag dxy Vector 44 Occ=0.000000D+00 E= 1.509004D+00 MO Center= 3.8D-01, 2.1D-06, 4.7D-07, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.657597 1 Ag pz 72 1.139519 2 O dxz 9 -0.826531 1 Ag pz 15 -0.821060 1 Ag pz 33 0.625224 1 Ag dxz 27 -0.512576 1 Ag dxz 39 -0.434099 1 Ag fxxz 18 0.376691 1 Ag pz 11 -0.355219 1 Ag py 21 0.354539 1 Ag dxz Vector 45 Occ=0.000000D+00 E= 1.844380D+00 MO Center= -1.6D-01, 4.7D-07, 1.2D-07, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.939283 1 Ag s 31 -2.168029 1 Ag dxx 28 -1.487501 1 Ag dyy 30 -1.487501 1 Ag dzz 10 -1.449728 1 Ag px 19 -1.231343 1 Ag dxx 34 -1.233917 1 Ag dyy 36 -1.233917 1 Ag dzz 57 -0.653072 2 O px 13 0.622762 1 Ag px Vector 46 Occ=0.000000D+00 E= 1.931997D+00 MO Center= -2.2D-01, -2.2D-06, -5.5D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.737834 1 Ag dyz 23 -1.883961 1 Ag dyz 35 -1.271540 1 Ag dyz 74 0.064361 2 O dyz Vector 47 Occ=0.000000D+00 E= 1.932595D+00 MO Center= -2.2D-01, -2.1D-06, -5.3D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.369065 1 Ag dyy 30 -1.369065 1 Ag dzz 22 -0.941858 1 Ag dyy 24 0.941858 1 Ag dzz 34 -0.636271 1 Ag dyy 36 0.636271 1 Ag dzz 73 0.032319 2 O dyy 75 -0.032319 2 O dzz Vector 48 Occ=0.000000D+00 E= 2.019870D+00 MO Center= -1.0D-01, -2.2D-06, -4.5D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.731613 1 Ag dxy 20 -1.807720 1 Ag dxy 32 -1.344155 1 Ag dxy 27 0.467007 1 Ag dxz 71 0.455986 2 O dxy 21 -0.309055 1 Ag dxz 38 -0.290574 1 Ag fxxy 62 0.279619 2 O py 33 -0.229802 1 Ag dxz 17 -0.124959 1 Ag py Vector 49 Occ=0.000000D+00 E= 2.019870D+00 MO Center= -1.0D-01, -8.8D-07, -3.3D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.731613 1 Ag dxz 21 -1.807720 1 Ag dxz 33 -1.344155 1 Ag dxz 26 -0.467007 1 Ag dxy 72 0.455986 2 O dxz 20 0.309055 1 Ag dxy 39 -0.290574 1 Ag fxxz 63 0.279619 2 O pz 32 0.229802 1 Ag dxy 18 -0.124959 1 Ag pz Vector 50 Occ=0.000000D+00 E= 2.283676D+00 MO Center= 4.9D-02, -2.0D-06, -5.0D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.013696 1 Ag s 34 -2.909609 1 Ag dyy 36 -2.909609 1 Ag dzz 25 -2.522569 1 Ag dxx 4 -1.866220 1 Ag s 60 -1.627291 2 O s 31 -1.480558 1 Ag dxx 13 1.329624 1 Ag px 10 -1.289017 1 Ag px 40 -0.857762 1 Ag fxyy Vector 51 Occ=0.000000D+00 E= 2.420648D+00 MO Center= -2.2D-01, -1.1D-08, -2.8D-09, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.870563 1 Ag fxyz 74 -0.072519 2 O dyz Vector 52 Occ=0.000000D+00 E= 2.420678D+00 MO Center= -2.2D-01, -8.8D-09, -2.2D-09, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.935282 1 Ag fxyy 42 -1.935282 1 Ag fxzz 73 -0.036255 2 O dyy 75 0.036255 2 O dzz Vector 53 Occ=0.000000D+00 E= 2.427103D+00 MO Center= -2.2D-01, -6.0D-07, -1.5D-07, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.729840 1 Ag fyyz 45 -1.622711 1 Ag fyzz 46 -0.576503 1 Ag fzzz 43 0.540800 1 Ag fyyy Vector 54 Occ=0.000000D+00 E= 2.427103D+00 MO Center= -2.2D-01, -6.0D-07, -1.5D-07, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.729840 1 Ag fyzz 44 1.622711 1 Ag fyyz 43 -0.576503 1 Ag fyyy 46 -0.540800 1 Ag fzzz Vector 55 Occ=0.000000D+00 E= 2.479167D+00 MO Center= -1.2D-01, -8.1D-07, -2.0D-07, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.345633 1 Ag fxxy 43 -0.576271 1 Ag fyyy 45 -0.575709 1 Ag fyzz 39 0.548920 1 Ag fxxz 71 0.409766 2 O dxy 26 0.208778 1 Ag dxy 58 -0.198730 2 O py 20 -0.145910 1 Ag dxy 44 -0.134726 1 Ag fyyz 46 -0.134858 1 Ag fzzz Vector 56 Occ=0.000000D+00 E= 2.479167D+00 MO Center= -1.2D-01, -5.1D-07, -1.4D-07, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 2.345633 1 Ag fxxz 44 -0.575709 1 Ag fyyz 46 -0.576271 1 Ag fzzz 38 -0.548920 1 Ag fxxy 72 0.409766 2 O dxz 27 0.208778 1 Ag dxz 59 -0.198730 2 O pz 21 -0.145910 1 Ag dxz 43 0.134858 1 Ag fyyy 45 0.134726 1 Ag fyzz Vector 57 Occ=0.000000D+00 E= 2.781124D+00 MO Center= 8.5D-01, -6.9D-07, -1.7D-07, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 6.308787 2 O s 4 -3.975163 1 Ag s 73 -1.950186 2 O dyy 75 -1.950186 2 O dzz 5 -1.559040 1 Ag s 57 -1.444402 2 O px 19 1.267517 1 Ag dxx 3 1.196165 1 Ag s 52 -1.179272 2 O s 13 -0.983942 1 Ag px Vector 58 Occ=0.000000D+00 E= 3.035233D+00 MO Center= 1.1D+00, -3.9D-07, -9.8D-08, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.118194 1 Ag s 56 5.275506 2 O s 5 5.206507 1 Ag s 60 -2.194969 2 O s 3 -2.081646 1 Ag s 70 -1.991237 2 O dxx 19 -1.926684 1 Ag dxx 73 -1.701813 2 O dyy 75 -1.701813 2 O dzz 22 -1.667156 1 Ag dyy Vector 59 Occ=0.000000D+00 E= 3.212024D+00 MO Center= -1.1D-01, 5.0D-07, 1.3D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 13.579802 1 Ag s 4 13.242826 1 Ag s 25 -4.486263 1 Ag dxx 3 -4.440207 1 Ag s 22 -4.105734 1 Ag dyy 24 -4.105734 1 Ag dzz 19 -3.660160 1 Ag dxx 28 -3.444186 1 Ag dyy 30 -3.444186 1 Ag dzz 34 -3.180179 1 Ag dyy Vector 60 Occ=0.000000D+00 E= 4.934515D+00 MO Center= 1.6D+00, 5.8D-06, 1.5D-06, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.493430 2 O py 50 -1.235262 2 O py 58 -0.897383 2 O py 55 0.379480 2 O pz 62 0.366536 2 O py 51 -0.313879 2 O pz 59 -0.228024 2 O pz 17 -0.100338 1 Ag py 63 0.093137 2 O pz 43 -0.089209 1 Ag fyyy Vector 61 Occ=0.000000D+00 E= 4.934515D+00 MO Center= 1.6D+00, 3.2D-08, 4.9D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 55 1.493430 2 O pz 51 -1.235262 2 O pz 59 -0.897383 2 O pz 54 -0.379480 2 O py 63 0.366536 2 O pz 50 0.313879 2 O py 58 0.228024 2 O py 18 -0.100338 1 Ag pz 62 -0.093137 2 O py 44 -0.089209 1 Ag fyyz Vector 62 Occ=0.000000D+00 E= 4.999225D+00 MO Center= 1.5D+00, -5.4D-06, -1.4D-06, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.105583 1 Ag s 31 -1.696845 1 Ag dxx 53 1.575715 2 O px 56 1.427732 2 O s 57 -1.364646 2 O px 4 -1.325886 1 Ag s 49 -1.235542 2 O px 34 -1.112781 1 Ag dyy 36 -1.112781 1 Ag dzz 10 -0.599300 1 Ag px Vector 63 Occ=0.000000D+00 E= 5.502545D+00 MO Center= -2.2D-01, -1.2D-07, -3.6D-08, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -2.115431 1 Ag fxxy 43 -2.118885 1 Ag fyyy 45 -2.118883 1 Ag fyzz 11 1.987456 1 Ag py 8 1.599040 1 Ag py 14 -0.679428 1 Ag py 39 -0.634020 1 Ag fxxz 44 -0.635055 1 Ag fyyz 46 -0.635056 1 Ag fzzz 12 0.595665 1 Ag pz Vector 64 Occ=0.000000D+00 E= 5.502545D+00 MO Center= -2.2D-01, 1.9D-09, 6.3D-09, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -2.115431 1 Ag fxxz 44 -2.118883 1 Ag fyyz 46 -2.118885 1 Ag fzzz 12 1.987456 1 Ag pz 9 1.599040 1 Ag pz 15 -0.679428 1 Ag pz 38 0.634020 1 Ag fxxy 43 0.635056 1 Ag fyyy 45 0.635055 1 Ag fyzz 11 -0.595665 1 Ag py Vector 65 Occ=0.000000D+00 E= 5.871318D+00 MO Center= 1.6D-02, -8.5D-07, -2.2D-07, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.292088 1 Ag s 10 -2.600273 1 Ag px 40 2.356761 1 Ag fxyy 42 2.356761 1 Ag fxzz 37 2.186806 1 Ag fxxx 7 -1.462293 1 Ag px 13 1.414243 1 Ag px 25 -1.302716 1 Ag dxx 34 -1.288667 1 Ag dyy 36 -1.288667 1 Ag dzz Vector 66 Occ=0.000000D+00 E= 6.681732D+00 MO Center= 1.6D+00, 1.6D-06, 4.1D-07, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.974837 2 O dyy 69 -0.974837 2 O dzz 73 -0.454386 2 O dyy 75 0.454386 2 O dzz 34 0.038623 1 Ag dyy 36 -0.038623 1 Ag dzz Vector 67 Occ=0.000000D+00 E= 6.681761D+00 MO Center= 1.6D+00, 1.6D-06, 4.1D-07, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.949674 2 O dyz 74 -0.908787 2 O dyz 35 0.077216 1 Ag dyz 41 0.037100 1 Ag fxyz 29 -0.027189 1 Ag dyz Vector 68 Occ=0.000000D+00 E= 6.726738D+00 MO Center= 1.6D+00, -1.0D-06, -2.5D-07, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 65 1.903250 2 O dxy 71 -0.974214 2 O dxy 66 0.479927 2 O dxz 72 -0.245659 2 O dxz 32 -0.157714 1 Ag dxy 43 0.122690 1 Ag fyyy 45 0.122690 1 Ag fyzz 26 -0.111215 1 Ag dxy 11 -0.106649 1 Ag py 58 0.067809 2 O py Vector 69 Occ=0.000000D+00 E= 6.726738D+00 MO Center= 1.6D+00, -1.5D-06, -3.8D-07, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.903250 2 O dxz 72 -0.974214 2 O dxz 65 -0.479927 2 O dxy 71 0.245659 2 O dxy 33 -0.157714 1 Ag dxz 44 0.122690 1 Ag fyyz 46 0.122690 1 Ag fzzz 27 -0.111215 1 Ag dxz 12 -0.106649 1 Ag pz 59 0.067809 2 O pz Vector 70 Occ=0.000000D+00 E= 7.093409D+00 MO Center= 1.6D+00, -3.2D-07, -8.0D-08, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.349741 2 O s 64 -1.175131 2 O dxx 10 -0.847888 1 Ag px 4 0.816652 1 Ag s 57 -0.797858 2 O px 70 0.661674 2 O dxx 73 -0.659164 2 O dyy 75 -0.659164 2 O dzz 25 -0.581125 1 Ag dxx 67 0.574657 2 O dyy Vector 71 Occ=0.000000D+00 E= 9.418708D+00 MO Center= -3.0D-01, -2.7D-08, -6.7D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 32.964210 1 Ag s 19 -13.800595 1 Ag dxx 22 -13.868152 1 Ag dyy 24 -13.868152 1 Ag dzz 2 -11.809360 1 Ag s 5 10.260151 1 Ag s 25 -4.123586 1 Ag dxx 28 -3.928747 1 Ag dyy 30 -3.928747 1 Ag dzz 3 3.790946 1 Ag s Vector 72 Occ=0.000000D+00 E= 1.742547D+01 MO Center= 1.6D+00, -3.0D-09, -7.6D-10, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 7.983832 2 O s 56 5.050073 2 O s 64 -3.286583 2 O dxx 67 -3.292832 2 O dyy 69 -3.292832 2 O dzz 70 -2.490743 2 O dxx 73 -2.485644 2 O dyy 75 -2.485644 2 O dzz 48 -1.985848 2 O s 60 -1.268886 2 O s Vector 73 Occ=0.000000D+00 E= 4.616712D+01 MO Center= -2.4D-01, -1.1D-10, -2.7D-11, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 20.033150 1 Ag s 2 -12.132348 1 Ag s 19 -9.311932 1 Ag dxx 22 -9.340124 1 Ag dyy 24 -9.340124 1 Ag dzz 5 7.012945 1 Ag s 3 5.658247 1 Ag s 1 3.999811 1 Ag s 25 -2.474772 1 Ag dxx 28 -2.384575 1 Ag dyy Vector 74 Occ=0.000000D+00 E= 6.577690D+01 MO Center= 1.6D+00, 7.8D-10, 2.0D-10, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.355740 2 O s 56 4.763137 2 O s 48 -4.225113 2 O s 47 2.688652 2 O s 64 -2.226421 2 O dxx 67 -2.227688 2 O dyy 69 -2.227688 2 O dzz 70 -2.129773 2 O dxx 73 -2.127457 2 O dyy 75 -2.127457 2 O dzz Vector 75 Occ=0.000000D+00 E= 1.148060D+02 MO Center= -2.3D-01, 1.9D-11, 4.9D-12, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 7.309027 1 Ag s 2 -5.339827 1 Ag s 19 -3.450687 1 Ag dxx 22 -3.460134 1 Ag dyy 24 -3.460134 1 Ag dzz 1 3.192626 1 Ag s 5 2.452305 1 Ag s 3 2.340705 1 Ag s 25 -0.878249 1 Ag dxx 28 -0.847805 1 Ag dyy center of mass -------------- x = 0.03564461 y = 0.00000000 z = -0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 171.019209964755 0.000000000000 0.000000000000 0.000000000000 171.019209964755 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -13.000000 -13.000000 27.000000 1 1 0 0 -1.837055 -9.263737 -9.263737 16.690419 1 0 1 0 0.000056 0.000028 0.000028 0.000000 1 0 0 1 0.000014 0.000007 0.000007 -0.000000 2 2 0 0 -16.380873 -47.948370 -47.948370 79.515868 2 1 1 0 -0.000435 -0.000217 -0.000217 0.000000 2 1 0 1 -0.000110 -0.000055 -0.000055 -0.000000 2 0 2 0 -14.936208 -7.468104 -7.468104 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -14.936208 -7.468104 -7.468104 0.000000 Task times cpu: 5.6s wall: 6.6s 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-pbe0-105149.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 27 is plotted max element 0.220956611559899 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-pbe0-105149.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 28 is plotted max element 0.210610170961358 Task times cpu: 0.6s wall: 0.8s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 2735 2735 2.66e+04 1.29e+04 1850 0 0 3730 number of processes/call 4.41e+13 2.74e+12 9.25e+13 0.00e+00 0.00e+00 bytes total: 2.33e+08 3.80e+07 6.14e+07 0.00e+00 0.00e+00 2.98e+04 bytes remote: 1.44e+08 1.28e+07 4.51e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 609408 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 40 57 current total bytes 0 0 maximum total bytes 307192 42251576 maximum total K-bytes 308 42252 maximum total M-bytes 1 43 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: E. Aprà, 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. Cauët, 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. Früchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jónsson, 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, Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, 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, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, A. Panyala, 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, D. Mejia-Rodriguez, 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: 89.7s wall: 111.7s # MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME