argument 1 = /people/bylaska/Work/SNWC/tifany-151102-perm/tifany-151102.nw ============================== echo of input deck ============================== permanent_dir /people/bylaska/Work/SNWC/tifany-151102-perm scratch_dir /people/bylaska/Work/SNWC/tifany-151102-perm ######################### START NWCHEM INPUT DECK - NWJOB 711823 ######################## # # queue_nwchem_JobId: 62248d82963a235b6e91d025 # queue_nwchem_restart_count: 0 # #nwchem_input tifany-151102.nw #nwchem_output tifany-151102.out00 #nwchem_done tifany-151102.done # #mformula_off # #transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube # #permdir tifany-151102-perm #deletescratch yes #queuesave no # #machine econstance #cputime 23:00:00 #ncpus 48 #queue regular #account mq_bylaska # ######################### START NWCHEM INPUT DECK - NWJOB 151102 ######################## # # NWChemJobId: 6223cd17879c1aec56f54f7b # # NWChem Input Generation (tnt_submit5) - The current time is Sat Mar 5 12:50:25 2022 # - adding tag resubmitjob:1 osmiles:[Pt+]([S])[S]:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 151102 # - mformula = Pt1S2 # - name = /srv/arrows/Projects/Work/chemdb99-81620.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{ovcb} ^{1} basisHZ{Def2-TZVP} mult{4} # - smiles = [S][Pt][S] # - csmiles = [S][Pt][S] # - InChI = InChI=1S/Pt.2S # - InChIKey = RKNFJIIYAUSTJA-UHFFFAOYSA-N # - pubchem_cid = 0 # - pubchem_smiles = # - pubchem_iupac = # - pubchem_synonym0 = # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = Def2-TZVP # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = Def2-TZVP # - type = ovcb # - solvation_type = COSMO # - charge = 1 # - mult = 4 # - 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 # # # # # # Pt # # # # # _ __ # __/ \__ # __/ \__ # __/ \__ # __/ \_ # # # # . . # S S # # # # # title "swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4" # #vtag= resubmitjob:1 osmiles:[Pt+]([S])[S]:osmiles echo start dft-b3lyp-151102 memory 1900 mb charge 1 geometry units angstroms print xyz noautosym noautoz Pt -0.000012 -0.009595 -0.009235 S -2.231451 0.029259 0.028156 S 2.231518 0.029259 0.028156 end basis "ao basis" cartesian print Pt library Def2-TZVP S library 6-311++G(2d,2p) end ecp Pt library Def2-TZVP end dft direct noio grid nodisk mult 4 xc b3lyp iterations 5001 end driver; default; diagonal_hessian; 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 2.023000 2.023000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Alpha_Orbital vectors dft-b3lyp-151102.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 56 gaussian output homo-alpha.cube end task dplot dplot TITLE LUMO_Alpha_Orbital vectors dft-b3lyp-151102.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 57 gaussian output lumo-alpha.cube end task dplot dplot TITLE HOMO_Beta_Orbital vectors dft-b3lyp-151102.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 53 gaussian output homo-beta.cube end task dplot dplot TITLE LUMO_Beta_Orbital vectors dft-b3lyp-151102.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 54 gaussian output lumo-beta.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 151102 ######################## # queue_name: nwchem :queue_name # label:tifany-151102.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-151102 :label # #submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-151102:submit_dir ######################### END NWCHEM INPUT DECK - NWJOB 711823 ######################## ================================================================================ 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 = node068.local program = /scratch/nwchem date = Sun Mar 6 05:26:39 2022 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-151102-perm/tifany-151102.nw prefix = dft-b3lyp-151102. data base = /people/bylaska/Work/SNWC/tifany-151102-perm/dft-b3lyp-151102.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-151102-perm 0 scratch = /people/bylaska/Work/SNWC/tifany-151102-perm NWChem Input Module ------------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 ------------------------------------------------------------ Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pt 78.0000 -0.00001324 -0.01130298 -0.01087738 2 S 16.0000 -2.23145224 0.02755102 0.02651362 3 S 16.0000 2.23151676 0.02755102 0.02651362 Atomic Mass ----------- Pt 194.964800 S 31.972070 Effective nuclear repulsion energy (a.u.) 622.0861637306 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 3 geometry Pt -0.00001324 -0.01130298 -0.01087738 S -2.23145224 0.02755102 0.02651362 S 2.23151676 0.02755102 0.02651362 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 S | 1 Pt | 4.21804 | 2.23209 3 S | 1 Pt | 4.21821 | 2.23218 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 S | 1 Pt | 3 S | 177.23 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== library name resolved from: .nwchemrc library file name is: < /people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/> Basis "ao basis" -> "" (cartesian) ----- Pt (Platinum) ------------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.00000000E+01 0.271483 1 S 2.70000000E+01 -0.422268 1 S 1.44083186E+01 0.443616 2 S 5.53357880E+00 1.000000 3 S 1.29864382E+00 1.000000 4 S 5.87593931E-01 1.000000 5 S 1.38455873E-01 1.000000 6 S 4.92044599E-02 1.000000 7 P 1.55000000E+01 -0.156727 7 P 1.40000000E+01 0.238534 7 P 6.11612123E+00 -0.310414 7 P 1.57155864E+00 0.564735 8 P 7.51325108E-01 1.000000 9 P 3.33064668E-01 1.000000 10 P 5.70000000E-02 1.000000 11 D 8.32079376E+00 0.062946 11 D 7.42072265E+00 -0.090272 11 D 1.65704106E+00 0.168125 11 D 7.39435700E-01 0.250454 12 D 3.05108560E-01 1.000000 13 D 1.13504053E-01 1.000000 14 F 6.68130000E-01 1.000000 S (Sulphur) ----------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 9.34134000E+04 0.000743 1 S 1.39617000E+04 0.005793 1 S 3.16991000E+03 0.029954 1 S 9.02456000E+02 0.119028 1 S 2.97158000E+02 0.368432 1 S 1.08702000E+02 0.577299 2 S 1.08702000E+02 0.143186 2 S 4.31553000E+01 0.624465 2 S 1.81079000E+01 0.283366 3 S 5.56009000E+00 1.000000 4 S 2.13183000E+00 1.000000 5 S 4.20403000E-01 1.000000 6 S 1.36045000E-01 1.000000 7 P 4.95040000E+02 0.008309 7 P 1.17221000E+02 0.064024 7 P 3.77749000E+01 0.277614 7 P 1.40584000E+01 0.745076 8 P 5.56574000E+00 0.613712 8 P 2.26297000E+00 0.443818 9 S 4.05000000E-02 1.000000 10 P 4.05000000E-02 1.000000 11 P 8.07994000E-01 1.000000 12 P 2.77460000E-01 1.000000 13 P 7.71410000E-02 1.000000 14 D 1.30000000E+00 1.000000 15 D 3.25000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d library name resolved from: .nwchemrc library file name is: < /people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/> ECP "ecp basis" -> "" (cartesian) ----- Pt (Platinum) Replaces 60 electrons -------------------------------------- Channel R-exponent Exponent Coefficients ------------ --------------------------------------------------------- 1 U L Both 2.00 3.309569 24.314376 2 U-s Both 2.00 13.428651 579.223861 2 U-s Both 2.00 6.714326 29.669491 2 U-s Both 2.00 3.309569 -24.314376 3 U-p Both 2.00 10.365944 280.860774 3 U-p Both 2.00 5.182972 26.745382 3 U-p Both 2.00 3.309569 -24.314376 4 U-d Both 2.00 7.600479 120.396444 4 U-d Both 2.00 3.800240 15.810921 4 U-d Both 2.00 3.309569 -24.314376 Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 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 = ------------------- Energy Minimization ------------------- USING A DIAGONAL HESSIAN !!!!!!!!!!!!!!!! Using diagonal initial Hessian -------- 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 Pt 78.0000 -0.00001324 -0.01130298 -0.01087738 2 S 16.0000 -2.23145224 0.02755102 0.02651362 3 S 16.0000 2.23151676 0.02755102 0.02651362 Atomic Mass ----------- Pt 194.964800 S 31.972070 Effective nuclear repulsion energy (a.u.) 622.0861637306 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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: -928.06865777 Renormalizing density from 50.00 to 49 Non-variational initial energy ------------------------------ Total energy = -902.534452 1-e energy = -1606.082246 2-e energy = 536.640147 HOMO = -0.605005 LUMO = -0.541011 Time after variat. SCF: 3.6 Time prior to 1st pass: 3.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.1118350995 -1.08D+03 2.57D-02 9.88D-01 4.6 2.83D-02 1.00D+00 d= 0,ls=0.5,diis 2 -909.6740632587 5.44D+00 9.05D-03 1.17D+01 5.5 5.77D-03 6.67D+00 d= 0,ls=0.5,diis 3 -912.2988325993 -2.62D+00 5.80D-03 5.15D+00 6.4 5.08D-03 3.99D+00 d= 0,ls=0.5,diis 4 -913.6032623948 -1.30D+00 4.01D-03 2.33D+00 7.2 5.64D-03 2.47D+00 d= 0,ls=0.5,diis 5 -914.4113892947 -8.08D-01 3.36D-03 8.58D-01 8.2 5.98D-03 1.16D+00 d= 0,ls=0.5,diis 6 -914.8607389268 -4.49D-01 1.91D-03 2.07D-01 9.1 4.45D-03 3.36D-01 d= 0,ls=0.5,diis 7 -915.0442636728 -1.84D-01 1.38D-03 2.74D-02 10.0 4.72D-03 9.06D-02 d= 0,ls=0.5,diis 8 -915.1635907308 -1.19D-01 1.72D-03 9.89D-03 10.9 4.89D-03 4.14D-02 d= 0,ls=0.5,diis 9 -915.2426817325 -7.91D-02 1.40D-03 6.10D-02 11.8 4.00D-03 5.64D-02 Resetting Diis d= 0,ls=0.5,diis 10 -915.2629255980 -2.02D-02 1.33D-03 1.67D-01 12.9 2.89D-03 1.42D-01 d= 0,ls=0.5,diis 11 -915.2456735996 1.73D-02 7.73D-03 2.87D-01 13.9 7.66D-03 2.52D-01 d= 0,ls=0.5,diis 12 -915.2694875417 -2.38D-02 2.33D-03 2.56D-01 14.8 2.68D-03 3.36D-01 d= 0,ls=0.5,diis 13 -915.3520551229 -8.26D-02 8.80D-04 4.31D-02 15.8 1.68D-03 7.92D-02 d= 0,ls=0.5,diis 14 -915.3856880816 -3.36D-02 6.62D-04 3.70D-03 16.6 1.25D-03 1.66D-02 d= 0,ls=0.5,diis 15 -915.3997824932 -1.41D-02 5.73D-04 1.12D-03 17.5 9.85D-04 7.76D-03 d= 0,ls=0.5,diis 16 -915.4085933298 -8.81D-03 6.01D-04 1.00D-03 18.5 8.56D-04 5.15D-03 d= 0,ls=0.5,diis 17 -915.4147670501 -6.17D-03 3.84D-04 1.71D-03 19.4 6.72D-04 4.52D-03 d= 0,ls=0.5,diis 18 -915.4192327650 -4.47D-03 3.08D-04 1.37D-03 20.3 5.50D-04 3.10D-03 d= 0,ls=0.5,diis 19 -915.4224671650 -3.23D-03 2.75D-04 7.58D-04 21.2 4.85D-04 1.77D-03 d= 0,ls=0.5,diis 20 -915.4247513956 -2.28D-03 2.23D-04 4.76D-04 22.1 3.88D-04 1.06D-03 d= 0,ls=0.5,diis 21 -915.4262043425 -1.45D-03 1.76D-04 3.23D-04 23.1 3.03D-04 6.65D-04 d= 0,ls=0.5,diis 22 -915.4271300697 -9.26D-04 1.43D-04 1.95D-04 24.1 2.34D-04 3.99D-04 d= 0,ls=0.5,diis 23 -915.4277151081 -5.85D-04 1.15D-04 9.46D-05 25.1 1.83D-04 2.20D-04 d= 0,ls=0.5,diis 24 -915.4280729522 -3.58D-04 9.94D-05 5.89D-05 26.1 1.42D-04 1.36D-04 d= 0,ls=0.5,diis 25 -915.4282988292 -2.26D-04 8.32D-05 3.37D-05 27.0 1.10D-04 7.94D-05 d= 0,ls=0.5,diis 26 -915.4284402893 -1.41D-04 7.58D-05 2.14D-05 27.9 8.85D-05 4.84D-05 d= 0,ls=0.5,diis 27 -915.4285333382 -9.30D-05 7.17D-05 1.31D-05 29.0 6.96D-05 2.87D-05 d= 0,ls=0.5,diis 28 -915.4285940088 -6.07D-05 6.39D-05 9.30D-06 30.0 5.40D-05 1.80D-05 d= 0,ls=0.5,diis 29 -915.4286343469 -4.03D-05 6.11D-05 7.42D-06 30.9 4.41D-05 1.16D-05 d= 0,ls=0.5,diis 30 -915.4286631128 -2.88D-05 6.20D-05 6.03D-06 31.9 3.67D-05 7.53D-06 d= 0,ls=0.5,diis 31 -915.4286849477 -2.18D-05 5.03D-05 5.06D-06 32.8 2.74D-05 4.91D-06 d= 0,ls=0.5,diis 32 -915.4287005422 -1.56D-05 5.20D-05 4.21D-06 33.8 2.33D-05 2.73D-06 d= 0,ls=0.5,diis 33 -915.4287133299 -1.28D-05 4.38D-05 3.97D-06 34.7 1.72D-05 1.80D-06 d= 0,ls=0.5,diis 34 -915.4287232285 -9.90D-06 3.59D-05 3.67D-06 35.6 1.38D-05 1.05D-06 d= 0,ls=0.5,diis 35 -915.4287307634 -7.53D-06 2.57D-05 3.55D-06 36.6 1.26D-05 8.37D-07 d= 0,ls=0.5,diis 36 -915.4287358829 -5.12D-06 1.51D-05 3.64D-06 37.5 1.28D-05 1.29D-06 d= 0,ls=0.5,diis 37 -915.4287386492 -2.77D-06 1.23D-05 3.99D-06 38.4 7.37D-06 2.51D-06 d= 0,ls=0.5,diis 38 -915.4287407872 -2.14D-06 2.22D-05 4.21D-06 39.4 1.28D-05 3.20D-06 d= 0,ls=0.5,diis 39 -915.4287447213 -3.93D-06 2.14D-05 3.92D-06 40.3 6.66D-06 2.15D-06 d= 0,ls=0.5,diis 40 -915.4287483164 -3.60D-06 2.16D-05 3.95D-06 41.3 5.67D-06 2.08D-06 d= 0,ls=0.5,diis 41 -915.4287519070 -3.59D-06 3.25D-05 3.99D-06 42.2 1.53D-05 2.02D-06 d= 0,ls=0.5,diis 42 -915.4287573440 -5.44D-06 2.06D-05 3.75D-06 43.1 5.82D-06 1.09D-06 d= 0,ls=0.5,diis 43 -915.4287605571 -3.21D-06 2.91D-05 4.08D-06 44.0 1.04D-05 2.02D-06 d= 0,ls=0.5,diis 44 -915.4287653997 -4.84D-06 1.59D-05 3.95D-06 45.0 8.14D-06 1.43D-06 d= 0,ls=0.5,diis 45 -915.4287677077 -2.31D-06 1.88D-05 4.45D-06 45.9 3.94D-06 2.84D-06 d= 0,ls=0.5,diis 46 -915.4287707530 -3.05D-06 1.70D-05 4.45D-06 46.8 2.14D-06 2.81D-06 d= 0,ls=0.5,diis 47 -915.4287734790 -2.73D-06 1.51D-05 4.60D-06 47.8 1.40D-06 3.11D-06 d= 0,ls=0.5,diis 48 -915.4287758582 -2.38D-06 1.17D-05 4.79D-06 48.7 1.95D-06 3.55D-06 d= 0,ls=0.5,diis 49 -915.4287776028 -1.74D-06 6.05D-06 5.10D-06 49.6 5.09D-06 4.28D-06 d= 0,ls=0.5,diis 50 -915.4287782164 -6.14D-07 8.83D-06 5.63D-06 50.6 3.19D-06 5.63D-06 Total DFT energy = -915.428779682249 One electron energy = -1628.567386772526 Coulomb energy = 609.009252553651 Exchange-Corr. energy = -62.778293189073 Nuclear repulsion energy = 166.907647725699 Numeric. integr. density = 48.999999821580 Total iterative time = 47.6s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914828D+01 MO Center= 2.2D+00, 2.8D-02, 2.7D-02, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.654168 3 S s 84 0.410899 3 S s Vector 2 Occ=1.000000D+00 E=-8.914808D+01 MO Center= -2.2D+00, 2.8D-02, 2.7D-02, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.654168 2 S s 47 0.410899 2 S s Vector 3 Occ=1.000000D+00 E=-8.228720D+00 MO Center= 2.2D+00, 2.8D-02, 2.6D-02, r^2= 7.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.589033 3 S s 86 0.522432 3 S s 85 -0.320717 3 S s 84 -0.119651 3 S s 88 0.027083 3 S s Vector 4 Occ=1.000000D+00 E=-8.228556D+00 MO Center= -2.2D+00, 2.8D-02, 2.6D-02, r^2= 7.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.589034 2 S s 49 0.522430 2 S s 48 -0.320717 2 S s 47 -0.119651 2 S s 51 0.027084 2 S s Vector 5 Occ=1.000000D+00 E=-6.195726D+00 MO Center= 2.2D+00, 2.8D-02, 2.7D-02, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.509362 3 S pz 94 0.490183 3 S py 92 -0.272748 3 S pz 91 0.262478 3 S py 102 -0.042864 3 S pz 101 0.041250 3 S py Vector 6 Occ=1.000000D+00 E=-6.195558D+00 MO Center= -2.2D+00, 2.8D-02, 2.7D-02, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.509362 2 S pz 57 0.490183 2 S py 55 -0.272747 2 S pz 54 0.262477 2 S py 65 -0.042866 2 S pz 64 0.041252 2 S py Vector 7 Occ=1.000000D+00 E=-6.195409D+00 MO Center= 2.2D+00, 2.8D-02, 2.7D-02, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.508960 3 S py 95 0.489796 3 S pz 91 0.272535 3 S py 92 0.262273 3 S pz 101 0.042805 3 S py 102 0.041193 3 S pz 93 -0.028317 3 S px Vector 8 Occ=1.000000D+00 E=-6.195241D+00 MO Center= -2.2D+00, 2.8D-02, 2.7D-02, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.508959 2 S py 58 0.489795 2 S pz 54 0.272534 2 S py 55 0.262272 2 S pz 64 0.042807 2 S py 65 0.041195 2 S pz 56 0.028325 2 S px Vector 9 Occ=1.000000D+00 E=-6.182104D+00 MO Center= 2.2D+00, 2.8D-02, 2.7D-02, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.706170 3 S px 90 0.378075 3 S px 100 0.059933 3 S px Vector 10 Occ=1.000000D+00 E=-6.181935D+00 MO Center= -2.2D+00, 2.8D-02, 2.7D-02, r^2= 8.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.706174 2 S px 53 0.378073 2 S px 63 0.059907 2 S px Vector 11 Occ=1.000000D+00 E=-4.212590D+00 MO Center= -1.7D-05, -1.1D-02, -1.1D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032520 1 Pt s 2 -0.901781 1 Pt s 4 0.307676 1 Pt s 1 0.305108 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466347D+00 MO Center= -1.3D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.488614 1 Pt px 7 0.457223 1 Pt px 13 0.122997 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.445610D+00 MO Center= -1.5D-05, -1.1D-02, -1.1D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.356022 1 Pt pz 11 -0.342617 1 Pt py 9 0.331504 1 Pt pz 8 -0.319023 1 Pt py 15 0.085271 1 Pt pz 14 -0.082061 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.436940D+00 MO Center= -1.5D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.354669 1 Pt py 12 0.341316 1 Pt pz 8 0.330813 1 Pt py 9 0.318358 1 Pt pz 14 0.086963 1 Pt py 15 0.083688 1 Pt pz Vector 15 Occ=1.000000D+00 E=-9.876611D-01 MO Center= 6.8D-03, 2.2D-02, 2.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.500150 2 S s 88 0.501909 3 S s 50 -0.253347 2 S s 87 -0.254223 3 S s 52 0.207518 2 S s 89 0.208155 3 S s 49 -0.153563 2 S s 86 -0.154097 3 S s 3 -0.145849 1 Pt s 25 0.108582 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.650376D-01 MO Center= -6.6D-03, 2.6D-02, 2.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.531032 2 S s 88 -0.529433 3 S s 50 -0.266409 2 S s 87 0.265591 3 S s 52 0.200465 2 S s 89 -0.199765 3 S s 49 -0.161684 2 S s 86 0.161191 3 S s 10 0.081957 1 Pt px 48 0.075107 2 S s Vector 17 Occ=1.000000D+00 E=-6.521677D-01 MO Center= 7.4D-04, 1.5D-02, 1.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.372584 1 Pt dxx 66 0.306128 2 S px 103 -0.306347 3 S px 25 0.247221 1 Pt dxx 3 -0.223388 1 Pt s 22 -0.201316 1 Pt dyy 24 -0.200367 1 Pt dzz 51 -0.167569 2 S s 88 -0.167536 3 S s 63 0.152821 2 S px Vector 18 Occ=1.000000D+00 E=-6.248266D-01 MO Center= 9.3D-04, 4.4D-03, 4.2D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.607279 1 Pt dxz 20 0.584413 1 Pt dxy 27 -0.315658 1 Pt dxz 26 0.303773 1 Pt dxy 68 0.202305 2 S pz 105 -0.202518 3 S pz 67 -0.194687 2 S py 104 0.194892 3 S py 65 0.097846 2 S pz 102 -0.097953 3 S pz Vector 19 Occ=1.000000D+00 E=-6.178372D-01 MO Center= 1.1D-03, 3.3D-03, 3.2D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.580832 1 Pt dxy 21 0.558962 1 Pt dxz 26 0.305052 1 Pt dxy 27 0.293565 1 Pt dxz 67 -0.211425 2 S py 104 0.211673 3 S py 68 -0.203464 2 S pz 105 0.203702 3 S pz 64 -0.102414 2 S py 101 0.102538 3 S py Vector 20 Occ=1.000000D+00 E=-5.629236D-01 MO Center= 6.2D-04, 3.7D-02, 3.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.323213 2 S pz 105 -0.323330 3 S pz 67 0.311034 2 S py 104 0.311146 3 S py 65 -0.154611 2 S pz 102 -0.154678 3 S pz 64 0.148785 2 S py 101 0.148850 3 S py 71 -0.125160 2 S pz 108 -0.125224 3 S pz Vector 21 Occ=1.000000D+00 E=-5.609489D-01 MO Center= 3.4D-04, 3.2D-02, 3.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324671 2 S py 104 0.324748 3 S py 68 0.312436 2 S pz 105 0.312510 3 S pz 64 0.155676 2 S py 101 0.155724 3 S py 65 0.149810 2 S pz 102 0.149856 3 S pz 70 0.125298 2 S py 107 0.125347 3 S py Vector 22 Occ=1.000000D+00 E=-5.488753D-01 MO Center= 5.6D-05, -2.4D-02, -2.3D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.602427 1 Pt dyy 24 -0.602426 1 Pt dzz 28 0.295765 1 Pt dyy 30 -0.295764 1 Pt dzz 34 0.098435 1 Pt dyy 36 -0.098434 1 Pt dzz 23 -0.046253 1 Pt dyz 68 0.035750 2 S pz 105 0.035851 3 S pz 67 -0.034395 2 S py Vector 23 Occ=1.000000D+00 E=-5.397647D-01 MO Center= -2.0D-04, 3.2D-02, 3.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.445573 2 S px 103 0.445556 3 S px 63 0.210532 2 S px 100 0.210538 3 S px 69 0.165484 2 S px 106 0.165478 3 S px 10 0.159743 1 Pt px 16 -0.155035 1 Pt px 56 -0.145223 2 S px 93 -0.145219 3 S px Vector 24 Occ=1.000000D+00 E=-4.952970D-01 MO Center= -5.1D-04, -1.5D-02, -1.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.526470 1 Pt s 19 -0.465617 1 Pt dxx 3 -0.392161 1 Pt s 23 0.327620 1 Pt dyz 25 -0.236889 1 Pt dxx 2 0.231210 1 Pt s 22 0.224085 1 Pt dyy 24 0.211509 1 Pt dzz 6 0.208840 1 Pt s 29 0.162290 1 Pt dyz Vector 25 Occ=1.000000D+00 E=-4.937487D-01 MO Center= -1.5D-03, 1.2D-02, 1.2D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.622476 1 Pt dxz 20 0.599040 1 Pt dxy 27 -0.306170 1 Pt dxz 26 0.294642 1 Pt dxy 68 -0.266000 2 S pz 105 0.265693 3 S pz 67 0.255985 2 S py 104 -0.255690 3 S py 65 -0.129347 2 S pz 102 0.129211 3 S pz Vector 26 Occ=1.000000D+00 E=-4.871033D-01 MO Center= -1.4D-03, 1.3D-03, 1.3D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.641111 1 Pt dxy 21 0.616974 1 Pt dxz 26 0.318515 1 Pt dxy 27 0.306523 1 Pt dxz 67 0.257007 2 S py 104 -0.256731 3 S py 68 0.247331 2 S pz 105 -0.247065 3 S pz 70 0.126726 2 S py 107 -0.126596 3 S py Vector 27 Occ=0.000000D+00 E=-4.258601D-01 MO Center= 9.8D-07, -1.2D-02, -1.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.126780 1 Pt dyz 29 0.576443 1 Pt dyz 35 0.251158 1 Pt dyz 5 -0.153203 1 Pt s 19 0.135290 1 Pt dxx 3 0.104497 1 Pt s 24 -0.086616 1 Pt dzz 25 0.075028 1 Pt dxx 6 -0.069513 1 Pt s 2 -0.064038 1 Pt s Vector 28 Occ=0.000000D+00 E=-2.039904D-01 MO Center= 2.9D-04, -9.6D-02, -9.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.377301 1 Pt s 5 0.725341 1 Pt s 69 -0.349152 2 S px 106 0.349194 3 S px 19 0.344201 1 Pt dxx 3 -0.305011 1 Pt s 66 -0.299960 2 S px 103 0.299925 3 S px 52 -0.293432 2 S s 89 -0.293570 3 S s Vector 29 Occ=0.000000D+00 E=-1.817790D-01 MO Center= 6.1D-05, -1.2D-02, -1.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.765164 1 Pt pz 17 0.736232 1 Pt py 15 -0.237643 1 Pt pz 14 0.228657 1 Pt py 12 0.200490 1 Pt pz 11 -0.192909 1 Pt py 71 0.127248 2 S pz 108 0.127234 3 S pz 70 -0.122434 2 S py 80 -0.122840 2 S dxz Vector 30 Occ=0.000000D+00 E=-1.790833D-01 MO Center= 7.2D-05, 1.1D-01, 1.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.759344 1 Pt py 18 0.730638 1 Pt pz 6 0.344308 1 Pt s 14 0.233495 1 Pt py 15 0.224669 1 Pt pz 11 -0.198435 1 Pt py 12 -0.190934 1 Pt pz 70 -0.128655 2 S py 107 -0.128640 3 S py 71 -0.123793 2 S pz Vector 31 Occ=0.000000D+00 E=-1.202557D-01 MO Center= 4.1D-03, -1.3D-02, -1.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.621770 2 S s 96 -1.625078 3 S s 16 0.672685 1 Pt px 69 0.360162 2 S px 106 0.361345 3 S px 51 -0.314943 2 S s 88 0.315229 3 S s 52 -0.175008 2 S s 89 0.175076 3 S s 50 0.096492 2 S s Vector 32 Occ=0.000000D+00 E=-1.106977D-01 MO Center= -3.7D-03, 8.1D-03, 7.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.650979 2 S s 96 1.648168 3 S s 6 -0.960615 1 Pt s 31 -0.692949 1 Pt dxx 4 -0.554674 1 Pt s 69 0.553901 2 S px 106 -0.553231 3 S px 34 -0.450493 1 Pt dyy 36 -0.450309 1 Pt dzz 3 0.408572 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.403803D-02 MO Center= 4.4D-03, 4.6D-02, 4.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.808918 2 S pz 99 -0.810119 3 S pz 61 0.777956 2 S py 98 0.779111 3 S py 18 0.606647 1 Pt pz 17 -0.583425 1 Pt py 71 0.177469 2 S pz 108 0.177724 3 S pz 70 -0.170673 2 S py 107 -0.170918 3 S py Vector 34 Occ=0.000000D+00 E=-7.296652D-02 MO Center= 4.4D-03, -3.7D-03, -3.6D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.804840 2 S py 98 0.806028 3 S py 62 0.774038 2 S pz 99 0.775181 3 S pz 17 -0.609088 1 Pt py 18 -0.585780 1 Pt pz 6 -0.400971 1 Pt s 70 -0.175918 2 S py 107 -0.176173 3 S py 71 -0.169189 2 S pz Vector 35 Occ=0.000000D+00 E=-6.340352D-02 MO Center= 7.7D-03, 1.1D-01, 1.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.581842 1 Pt s 60 -1.414147 2 S px 97 1.417938 3 S px 69 0.471257 2 S px 106 -0.470736 3 S px 96 -0.437263 3 S s 59 -0.432706 2 S s 52 0.372512 2 S s 89 0.372041 3 S s 31 -0.196079 1 Pt dxx Vector 36 Occ=0.000000D+00 E=-6.274213D-02 MO Center= -4.3D-03, 2.8D-02, 2.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.799336 2 S pz 99 0.797986 3 S pz 61 0.768671 2 S py 98 -0.767373 3 S py 71 0.220972 2 S pz 108 -0.220582 3 S pz 70 -0.212490 2 S py 107 0.212116 3 S py 68 0.117227 2 S pz 105 -0.117146 3 S pz Vector 37 Occ=0.000000D+00 E=-6.167585D-02 MO Center= -5.4D-03, 5.1D-02, 4.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.798795 2 S py 98 -0.797285 3 S py 62 0.768161 2 S pz 99 -0.766708 3 S pz 70 -0.220704 2 S py 107 0.220269 3 S py 71 -0.212245 2 S pz 108 0.211827 3 S pz 60 -0.152147 2 S px 59 -0.150252 2 S s Vector 38 Occ=0.000000D+00 E=-5.359025D-02 MO Center= -6.8D-03, 6.7D-02, 6.5D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.994241 2 S s 96 -1.993265 3 S s 60 1.757478 2 S px 97 1.754456 3 S px 16 1.645294 1 Pt px 52 0.231755 2 S s 89 -0.232846 3 S s 78 -0.204025 2 S dxx 115 0.204126 3 S dxx 106 0.166320 3 S px Vector 39 Occ=0.000000D+00 E= 2.376544D-02 MO Center= 6.1D-04, 7.0D-04, 6.7D-04, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.786834 1 Pt dyy 36 -0.786834 1 Pt dzz 81 0.269819 2 S dyy 83 -0.269820 2 S dzz 118 0.270066 3 S dyy 120 -0.270066 3 S dzz 28 -0.261854 1 Pt dyy 30 0.261855 1 Pt dzz 22 -0.210896 1 Pt dyy 24 0.210896 1 Pt dzz Vector 40 Occ=0.000000D+00 E= 3.016282D-02 MO Center= 7.1D-04, 1.7D-03, 1.6D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.539880 1 Pt dyz 82 0.562793 2 S dyz 119 0.563350 3 S dyz 29 -0.554442 1 Pt dyz 23 -0.446385 1 Pt dyz 6 -0.206675 1 Pt s 76 0.135893 2 S dyz 113 0.136028 3 S dyz 59 0.078244 2 S s 96 0.078102 3 S s Vector 41 Occ=0.000000D+00 E= 3.574463D-02 MO Center= -1.3D-04, -9.1D-02, -8.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.719963 1 Pt px 59 5.143479 2 S s 96 -5.141910 3 S s 69 1.895862 2 S px 106 1.895881 3 S px 52 1.787088 2 S s 89 -1.786867 3 S s 60 0.979080 2 S px 97 0.978366 3 S px 78 -0.261826 2 S dxx Vector 42 Occ=0.000000D+00 E= 5.266178D-02 MO Center= 1.9D-04, -6.1D-02, -5.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 22.747623 1 Pt s 59 -6.808997 2 S s 96 -6.809478 3 S s 60 -3.587406 2 S px 97 3.587544 3 S px 4 -3.429940 1 Pt s 34 -3.181435 1 Pt dyy 36 -3.181888 1 Pt dzz 31 -2.936909 1 Pt dxx 25 -1.741458 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 6.284765D-02 MO Center= 6.9D-04, 6.5D-03, 6.2D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.428203 1 Pt dxz 32 1.374344 1 Pt dxy 71 -0.558434 2 S pz 108 0.558634 3 S pz 70 0.537370 2 S py 107 -0.537563 3 S py 27 0.408946 1 Pt dxz 26 -0.393524 1 Pt dxy 80 0.381968 2 S dxz 117 0.382341 3 S dxz Vector 44 Occ=0.000000D+00 E= 6.728612D-02 MO Center= 7.3D-04, 3.5D-02, 3.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.417577 1 Pt dxy 33 1.364125 1 Pt dxz 16 1.152643 1 Pt px 59 0.804202 2 S s 96 -0.803490 3 S s 70 0.572306 2 S py 107 -0.572538 3 S py 71 0.550728 2 S pz 108 -0.550951 3 S pz 26 -0.409187 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.103150D-01 MO Center= 1.0D-03, 2.8D-02, 2.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.542346 2 S dyy 83 -0.542346 2 S dzz 118 -0.542655 3 S dyy 120 0.542655 3 S dzz 75 0.123893 2 S dyy 77 -0.123893 2 S dzz 112 -0.123976 3 S dyy 114 0.123976 3 S dzz 40 -0.078021 1 Pt fxyy 42 0.078021 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.104130D-01 MO Center= 8.3D-04, 2.8D-02, 2.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.083722 2 S dyz 119 -1.084243 3 S dyz 76 0.247582 2 S dyz 113 -0.247724 3 S dyz 41 -0.150942 1 Pt fxyz 59 0.094988 2 S s 96 -0.095040 3 S s 60 0.094460 2 S px 97 0.094632 3 S px 16 0.058551 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.191153D-01 MO Center= 2.7D-02, -3.7D-02, -3.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.194260 1 Pt s 52 -3.486892 2 S s 89 -3.496407 3 S s 106 2.593416 3 S px 69 -2.578599 2 S px 4 -2.058695 1 Pt s 97 -1.666831 3 S px 60 1.637541 2 S px 25 -1.233751 1 Pt dxx 31 1.047443 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.215235D-01 MO Center= -2.7D-02, 1.4D-02, 1.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.741052 2 S s 96 -2.735544 3 S s 60 2.405680 2 S px 97 2.385402 3 S px 16 2.252721 1 Pt px 69 -1.238091 2 S px 106 -1.207075 3 S px 52 -0.809233 2 S s 89 0.767132 3 S s 13 -0.740243 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.263897D-01 MO Center= 1.5D-03, 3.0D-02, 2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.241495 2 S pz 108 -1.242499 3 S pz 70 1.194054 2 S py 107 1.195019 3 S py 62 0.877973 2 S pz 99 0.878892 3 S pz 61 -0.844425 2 S py 98 -0.845309 3 S py 68 0.412102 2 S pz 105 0.412477 3 S pz Vector 50 Occ=0.000000D+00 E= 1.278019D-01 MO Center= 1.3D-03, 1.7D-01, 1.7D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.222394 2 S py 107 1.223327 3 S py 71 1.175677 2 S pz 108 1.176574 3 S pz 61 -0.870186 2 S py 98 -0.871067 3 S py 62 -0.836928 2 S pz 99 -0.837775 3 S pz 5 -0.683015 1 Pt s 6 -0.489206 1 Pt s Vector 51 Occ=0.000000D+00 E= 1.548814D-01 MO Center= -1.6D-03, 2.7D-02, 2.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.455158 2 S pz 108 1.454680 3 S pz 70 1.399799 2 S py 107 -1.399340 3 S py 62 1.163671 2 S pz 99 -1.162874 3 S pz 61 -1.119404 2 S py 98 1.118637 3 S py 68 0.460119 2 S pz 105 -0.459936 3 S pz Vector 52 Occ=0.000000D+00 E= 1.568819D-01 MO Center= -1.1D-03, 8.8D-02, 8.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.449427 2 S py 107 -1.449346 3 S py 71 1.394280 2 S pz 108 -1.394202 3 S pz 61 -1.156343 2 S py 98 1.155576 3 S py 62 -1.112344 2 S pz 99 1.111606 3 S pz 67 -0.460006 2 S py 104 0.459996 3 S py Vector 53 Occ=0.000000D+00 E= 1.585631D-01 MO Center= 2.3D-03, -1.1D-02, -1.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.799445 1 Pt s 4 -3.787919 1 Pt s 31 -3.644098 1 Pt dxx 69 2.047095 2 S px 106 -2.048606 3 S px 28 -1.815185 1 Pt dyy 30 -1.814810 1 Pt dzz 34 -1.812872 1 Pt dyy 36 -1.813596 1 Pt dzz 59 1.657525 2 S s Vector 54 Occ=0.000000D+00 E= 1.663327D-01 MO Center= -4.4D-04, -3.9D-02, -3.8D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.855414 1 Pt pz 17 0.823176 1 Pt py 80 0.630300 2 S dxz 117 -0.630342 3 S dxz 79 -0.606544 2 S dxy 116 0.606586 3 S dxy 15 0.525662 1 Pt pz 14 -0.505853 1 Pt py 71 0.491744 2 S pz 108 0.490435 3 S pz Vector 55 Occ=0.000000D+00 E= 1.692592D-01 MO Center= -1.8D-04, -3.5D-03, -3.3D-03, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.792873 1 Pt s 4 -1.199519 1 Pt s 6 1.198701 1 Pt s 17 0.807736 1 Pt py 31 -0.785474 1 Pt dxx 18 0.777298 1 Pt pz 52 -0.710057 2 S s 89 -0.710593 3 S s 34 -0.663620 1 Pt dyy 36 -0.655743 1 Pt dzz Vector 56 Occ=0.000000D+00 E= 1.801644D-01 MO Center= -1.5D-03, 7.3D-02, 7.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.655367 1 Pt dyy 36 -0.655401 1 Pt dzz 81 -0.471959 2 S dyy 83 0.471965 2 S dzz 118 -0.471464 3 S dyy 120 0.471470 3 S dzz 28 -0.177894 1 Pt dyy 30 0.177870 1 Pt dzz 18 -0.164324 1 Pt pz 17 0.158178 1 Pt py Vector 57 Occ=0.000000D+00 E= 1.827368D-01 MO Center= -1.4D-03, 7.5D-02, 7.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.352639 1 Pt dyz 82 -0.930434 2 S dyz 119 -0.929492 3 S dyz 29 -0.389996 1 Pt dyz 6 0.360516 1 Pt s 23 -0.252807 1 Pt dyz 76 -0.219053 2 S dyz 113 -0.218862 3 S dyz 5 0.200285 1 Pt s 17 0.163572 1 Pt py Vector 58 Occ=0.000000D+00 E= 1.887328D-01 MO Center= -2.9D-03, 3.9D-02, 3.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.067449 1 Pt px 69 1.885034 2 S px 106 1.882431 3 S px 59 1.696724 2 S s 96 -1.695180 3 S s 52 -0.664284 2 S s 89 0.664208 3 S s 66 -0.552520 2 S px 103 -0.552411 3 S px 60 -0.536814 2 S px Vector 59 Occ=0.000000D+00 E= 3.571228D-01 MO Center= 9.4D-03, -4.9D-02, -4.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 23.163743 1 Pt s 5 8.317144 1 Pt s 4 -7.988661 1 Pt s 34 -6.311116 1 Pt dyy 36 -6.310967 1 Pt dzz 59 -5.938202 2 S s 96 -5.879270 3 S s 31 -5.268419 1 Pt dxx 89 4.078252 3 S s 52 3.962774 2 S s Vector 60 Occ=0.000000D+00 E= 3.584319D-01 MO Center= -9.4D-03, -8.6D-02, -8.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 9.831949 1 Pt px 52 8.452934 2 S s 89 -8.397038 3 S s 96 -4.298185 3 S s 59 4.217614 2 S s 69 2.869822 2 S px 106 2.853221 3 S px 51 -2.243085 2 S s 88 2.225865 3 S s 81 -1.384909 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.813004D-01 MO Center= 5.8D-04, -4.5D-03, -4.3D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.015591 1 Pt pz 14 1.939913 1 Pt py 12 0.839353 1 Pt pz 11 -0.807838 1 Pt py 18 0.709112 1 Pt pz 17 -0.682489 1 Pt py 39 0.475631 1 Pt fxxz 62 -0.471336 2 S pz 99 -0.471870 3 S pz 38 -0.457774 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.863098D-01 MO Center= 5.8D-04, -4.5D-02, -4.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.768921 1 Pt s 5 2.413741 1 Pt s 4 -2.070243 1 Pt s 14 -1.965995 1 Pt py 15 -1.892177 1 Pt pz 34 -1.579355 1 Pt dyy 36 -1.579024 1 Pt dzz 59 -1.454111 2 S s 96 -1.452337 3 S s 31 -1.154533 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.091291D-01 MO Center= -8.9D-04, -3.1D-05, -3.8D-05, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.281300 1 Pt dxz 32 2.195329 1 Pt dxy 71 -1.024064 2 S pz 108 1.023474 3 S pz 70 0.985473 2 S py 107 -0.984906 3 S py 80 -0.833741 2 S dxz 117 -0.833229 3 S dxz 79 0.802321 2 S dxy 116 0.801829 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.129961D-01 MO Center= -8.7D-04, 5.6D-02, 5.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.293180 1 Pt dxy 33 2.206764 1 Pt dxz 16 1.723928 1 Pt px 52 1.349326 2 S s 89 -1.348680 3 S s 70 1.002084 2 S py 107 -1.001509 3 S py 71 0.964319 2 S pz 108 -0.963766 3 S pz 79 0.824418 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.523293D-01 MO Center= -5.0D-05, 4.1D-02, 4.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.501506 1 Pt s 4 -4.143157 1 Pt s 6 3.842313 1 Pt s 31 -3.255322 1 Pt dxx 28 -1.880697 1 Pt dyy 30 -1.880509 1 Pt dzz 34 -1.666151 1 Pt dyy 36 -1.666200 1 Pt dzz 25 -1.404721 1 Pt dxx 69 -0.782369 2 S px Vector 66 Occ=0.000000D+00 E= 5.404075D-01 MO Center= 2.4D-04, -1.8D-02, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.630373 2 S s 89 -9.629867 3 S s 31 9.008121 1 Pt dxx 5 4.679797 1 Pt s 69 -3.343386 2 S px 106 3.343638 3 S px 6 -3.022622 1 Pt s 60 1.537744 2 S px 97 -1.538272 3 S px 51 1.527384 2 S s Vector 67 Occ=0.000000D+00 E= 7.443839D-01 MO Center= -3.2D-04, -5.8D-03, -5.6D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.844435 1 Pt px 52 3.323005 2 S s 89 -3.321201 3 S s 69 1.641860 2 S px 106 1.641226 3 S px 16 1.436454 1 Pt px 10 -1.421887 1 Pt px 51 -1.077588 2 S s 88 1.077433 3 S s 37 -0.944479 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.208219D-01 MO Center= -5.2D-05, -9.7D-03, -9.4D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.359294 1 Pt s 4 -23.253589 1 Pt s 6 15.481378 1 Pt s 25 -12.337736 1 Pt dxx 28 -11.907849 1 Pt dyy 30 -11.908102 1 Pt dzz 31 -9.780822 1 Pt dxx 34 -8.413805 1 Pt dyy 36 -8.413752 1 Pt dzz 3 4.505420 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.099715D+00 MO Center= -9.1D-06, -1.0D-02, -1.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443008 1 Pt dyy 30 -1.443005 1 Pt dzz 22 -0.948477 1 Pt dyy 24 0.948477 1 Pt dzz 34 -0.690370 1 Pt dyy 36 0.690371 1 Pt dzz 29 -0.110808 1 Pt dyz 23 0.072833 1 Pt dyz 35 0.053013 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.118327D+00 MO Center= -1.1D-05, -1.0D-02, -1.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.874679 1 Pt dyz 23 -1.912692 1 Pt dyz 35 -1.366510 1 Pt dyz 5 -0.083663 1 Pt s 28 0.081632 1 Pt dyy 6 -0.073739 1 Pt s 4 0.062352 1 Pt s 36 0.052831 1 Pt dzz 25 0.038311 1 Pt dxx 24 0.036935 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.141641D+00 MO Center= 7.6D-04, -5.6D-04, -5.4D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.132230 1 Pt dxz 26 2.051922 1 Pt dxy 21 1.333683 1 Pt dxz 20 -1.283451 1 Pt dxy 33 1.289210 1 Pt dxz 32 -1.240653 1 Pt dxy 68 0.241165 2 S pz 105 -0.241880 3 S pz 65 -0.237266 2 S pz 102 0.237945 3 S pz Vector 72 Occ=0.000000D+00 E= 1.150168D+00 MO Center= 9.7D-04, 2.0D-02, 2.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.106852 1 Pt dxy 27 2.027491 1 Pt dxz 20 -1.322732 1 Pt dxy 21 -1.272907 1 Pt dxz 32 -1.267138 1 Pt dxy 33 -1.219405 1 Pt dxz 52 0.859792 2 S s 89 -0.861871 3 S s 16 0.327204 1 Pt px 81 -0.308505 2 S dyy Vector 73 Occ=0.000000D+00 E= 1.161379D+00 MO Center= -7.0D-04, 1.3D-04, 1.3D-04, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.506589 1 Pt fxxz 38 1.449864 1 Pt fxxy 68 -0.417216 2 S pz 105 -0.416958 3 S pz 65 0.410917 2 S pz 102 0.410630 3 S pz 67 0.401507 2 S py 104 0.401259 3 S py 64 -0.395445 2 S py 101 -0.395169 3 S py Vector 74 Occ=0.000000D+00 E= 1.163603D+00 MO Center= -3.7D-05, -2.0D-02, -1.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.920930 1 Pt fxyy 42 -1.920934 1 Pt fxzz 41 -0.147482 1 Pt fxyz 27 0.102401 1 Pt dxz 26 -0.098389 1 Pt dxy 33 -0.088455 1 Pt dxz 32 0.085031 1 Pt dxy 75 0.068635 2 S dyy 77 -0.068643 2 S dzz 112 -0.068645 3 S dyy Vector 75 Occ=0.000000D+00 E= 1.167237D+00 MO Center= -8.8D-04, 2.1D-02, 2.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.492566 1 Pt fxxy 39 1.436366 1 Pt fxxz 5 -0.965419 1 Pt s 4 0.721842 1 Pt s 89 -0.684431 3 S s 52 -0.680443 2 S s 6 -0.624846 1 Pt s 31 0.556229 1 Pt dxx 67 0.424106 2 S py 104 0.423711 3 S py Vector 76 Occ=0.000000D+00 E= 1.173236D+00 MO Center= 1.5D-03, -4.2D-03, -4.0D-03, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 6.722698 2 S s 89 -6.730022 3 S s 16 4.259577 1 Pt px 81 -2.067701 2 S dyy 83 -2.067841 2 S dzz 118 2.070162 3 S dyy 120 2.070302 3 S dzz 78 -1.877150 2 S dxx 115 1.879338 3 S dxx 59 1.487042 2 S s Vector 77 Occ=0.000000D+00 E= 1.181195D+00 MO Center= 4.1D-05, -1.6D-02, -1.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.785708 1 Pt fxyz 52 -1.215386 2 S s 89 1.216980 3 S s 16 -0.755991 1 Pt px 81 0.377995 2 S dyy 83 0.377314 2 S dzz 118 -0.378517 3 S dyy 120 -0.377838 3 S dzz 78 0.351852 2 S dxx 115 -0.352317 3 S dxx Vector 78 Occ=0.000000D+00 E= 1.197987D+00 MO Center= -1.5D-05, -8.4D-03, -8.1D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.772830 1 Pt fyyz 45 1.583419 1 Pt fyzz 46 -0.551384 1 Pt fzzz 43 -0.486718 1 Pt fyyy 5 0.329056 1 Pt s 38 -0.272940 1 Pt fxxy 39 -0.262760 1 Pt fxxz 6 0.256854 1 Pt s 4 -0.238279 1 Pt s 89 0.202894 3 S s Vector 79 Occ=0.000000D+00 E= 1.200816D+00 MO Center= -1.8D-05, -1.1D-02, -1.0D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.776151 1 Pt fyzz 44 -1.587326 1 Pt fyyz 43 -0.543973 1 Pt fyyy 46 0.479163 1 Pt fzzz 39 0.282298 1 Pt fxxz 38 -0.271758 1 Pt fxxy 68 0.093185 2 S pz 105 0.093187 3 S pz 65 -0.090259 2 S pz 102 -0.090254 3 S pz Vector 80 Occ=0.000000D+00 E= 1.233205D+00 MO Center= -1.5D-03, -2.0D-02, -2.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 14.639608 1 Pt s 6 14.081281 1 Pt s 4 -10.375078 1 Pt s 52 7.645419 2 S s 89 7.637568 3 S s 25 -5.560784 1 Pt dxx 31 -5.321214 1 Pt dxx 34 -5.035043 1 Pt dyy 36 -5.034802 1 Pt dzz 28 -4.692227 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.344385D+00 MO Center= 5.1D-04, 2.7D-02, 2.6D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.706067 2 S s 89 -5.708167 3 S s 16 2.333589 1 Pt px 78 -1.896010 2 S dxx 115 1.896274 3 S dxx 81 -1.805702 2 S dyy 83 -1.805696 2 S dzz 118 1.805890 3 S dyy 120 1.805884 3 S dzz 37 -0.811905 1 Pt fxxx Vector 82 Occ=0.000000D+00 E= 1.419217D+00 MO Center= 6.2D-03, 2.6D-02, 2.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.999226 2 S pz 105 1.002110 3 S pz 67 0.961578 2 S py 104 -0.964353 3 S py 65 0.881304 2 S pz 102 -0.883824 3 S pz 64 -0.848099 2 S py 101 0.850524 3 S py 71 0.837744 2 S pz 108 -0.839796 3 S pz Vector 83 Occ=0.000000D+00 E= 1.421664D+00 MO Center= 6.2D-03, 1.9D-02, 1.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.996607 2 S py 104 -0.999476 3 S py 68 0.959056 2 S pz 105 -0.961818 3 S pz 64 -0.878441 2 S py 101 0.880947 3 S py 65 -0.845343 2 S pz 102 0.847754 3 S pz 70 -0.836658 2 S py 107 0.838702 3 S py Vector 84 Occ=0.000000D+00 E= 1.445756D+00 MO Center= -6.3D-03, 2.1D-02, 2.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -0.917298 1 Pt fxxz 68 0.919545 2 S pz 105 0.916357 3 S pz 38 0.882756 1 Pt fxxy 67 -0.884920 2 S py 104 -0.881851 3 S py 65 -0.807374 2 S pz 102 -0.804558 3 S pz 64 0.776973 2 S py 101 0.774262 3 S py Vector 85 Occ=0.000000D+00 E= 1.448294D+00 MO Center= -6.2D-03, 2.0D-02, 1.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.923216 1 Pt fxxy 67 -0.916877 2 S py 104 -0.913698 3 S py 39 0.888453 1 Pt fxxz 68 -0.882352 2 S pz 105 -0.879292 3 S pz 64 0.804494 2 S py 101 0.801687 3 S py 65 0.774200 2 S pz 102 0.771499 3 S pz Vector 86 Occ=0.000000D+00 E= 1.582246D+00 MO Center= -4.6D-04, 3.1D-03, 3.0D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.243021 1 Pt s 4 -11.219176 1 Pt s 31 -8.316564 1 Pt dxx 6 7.803639 1 Pt s 52 6.731407 2 S s 89 6.728769 3 S s 28 -6.393542 1 Pt dyy 30 -6.393306 1 Pt dzz 25 -3.688553 1 Pt dxx 34 -3.610450 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.739349D+00 MO Center= 1.3D-03, 1.6D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.950671 2 S s 89 -2.953504 3 S s 66 -1.391146 2 S px 103 -1.392142 3 S px 16 1.375736 1 Pt px 69 1.354541 2 S px 106 1.355636 3 S px 78 -1.065750 2 S dxx 115 1.066617 3 S dxx 81 -1.003657 2 S dyy Vector 88 Occ=0.000000D+00 E= 1.818505D+00 MO Center= 1.8D-02, 2.8D-02, 2.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 -0.676063 3 S dyy 114 0.676063 3 S dzz 75 0.670697 2 S dyy 77 -0.670697 2 S dzz 118 0.425837 3 S dyy 120 -0.425838 3 S dzz 81 -0.422353 2 S dyy 83 0.422354 2 S dzz 40 -0.231480 1 Pt fxyy 42 0.231480 1 Pt fxzz Vector 89 Occ=0.000000D+00 E= 1.818656D+00 MO Center= 1.8D-02, 2.8D-02, 2.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 -1.351819 3 S dyz 76 1.340969 2 S dyz 119 0.851658 3 S dyz 82 -0.844614 2 S dyz 41 -0.473219 1 Pt fxyz 110 0.031224 3 S dxy 73 0.031039 2 S dxy 111 0.030047 3 S dxz 74 0.029869 2 S dxz 114 0.027322 3 S dzz Vector 90 Occ=0.000000D+00 E= 1.832089D+00 MO Center= -1.8D-02, 2.7D-02, 2.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.680297 2 S dyy 77 -0.680298 2 S dzz 112 0.674960 3 S dyy 114 -0.674961 3 S dzz 81 -0.440633 2 S dyy 83 0.440641 2 S dzz 118 -0.437279 3 S dyy 120 0.437287 3 S dzz 34 0.127373 1 Pt dyy 36 -0.127350 1 Pt dzz Vector 91 Occ=0.000000D+00 E= 1.832093D+00 MO Center= -1.8D-02, 2.7D-02, 2.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.360476 2 S dyz 113 1.349688 3 S dyz 82 -0.881216 2 S dyz 119 -0.874435 3 S dyz 35 0.255163 1 Pt dyz 5 -0.204628 1 Pt s 4 0.104605 1 Pt s 29 -0.103690 1 Pt dyz 30 0.073038 1 Pt dzz 28 0.069088 1 Pt dyy Vector 92 Occ=0.000000D+00 E= 1.858980D+00 MO Center= -1.2D-03, 2.2D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.559993 1 Pt s 4 -5.696001 1 Pt s 28 -4.004823 1 Pt dyy 30 -4.004719 1 Pt dzz 6 3.267526 1 Pt s 34 -2.054473 1 Pt dyy 36 -2.054689 1 Pt dzz 31 -1.833498 1 Pt dxx 25 -1.721715 1 Pt dxx 52 1.577510 2 S s Vector 93 Occ=0.000000D+00 E= 1.946415D+00 MO Center= 3.4D-03, 2.4D-02, 2.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.943233 2 S dxz 111 0.944818 3 S dxz 73 0.907729 2 S dxy 110 -0.909254 3 S dxy 39 -0.790398 1 Pt fxxz 38 0.760647 1 Pt fxxy 80 0.698701 2 S dxz 117 -0.700073 3 S dxz 79 -0.672401 2 S dxy 116 0.673722 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.949627D+00 MO Center= 3.5D-03, 2.2D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.939391 2 S dxy 110 -0.941021 3 S dxy 74 0.904031 2 S dxz 111 -0.905599 3 S dxz 38 0.776755 1 Pt fxxy 39 0.747516 1 Pt fxxz 79 -0.699224 2 S dxy 116 0.700635 3 S dxy 5 0.689277 1 Pt s 80 -0.672904 2 S dxz Vector 95 Occ=0.000000D+00 E= 2.016416D+00 MO Center= -3.3D-03, 2.6D-02, 2.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.993991 2 S dxz 111 -0.992481 3 S dxz 73 0.956563 2 S dxy 110 0.955111 3 S dxy 80 0.864123 2 S dxz 117 0.863009 3 S dxz 79 -0.831586 2 S dxy 116 -0.830514 3 S dxy 33 0.688187 1 Pt dxz 32 -0.662274 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.017872D+00 MO Center= -3.4D-03, 2.5D-02, 2.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.993320 2 S dxy 110 0.991770 3 S dxy 74 0.955918 2 S dxz 111 0.954426 3 S dxz 79 -0.864526 2 S dxy 116 -0.863377 3 S dxy 80 -0.831974 2 S dxz 117 -0.830868 3 S dxz 32 -0.691829 1 Pt dxy 33 -0.665779 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.176204D+00 MO Center= 7.6D-05, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.488160 1 Pt px 16 2.059588 1 Pt px 52 1.595888 2 S s 89 -1.596128 3 S s 59 1.143092 2 S s 96 -1.142950 3 S s 40 -1.030651 1 Pt fxyy 42 -1.030782 1 Pt fxzz 51 -0.955411 2 S s 88 0.955491 3 S s Vector 98 Occ=0.000000D+00 E= 2.184153D+00 MO Center= -5.1D-05, -1.0D-02, -9.6D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.317941 1 Pt pz 14 3.193087 1 Pt py 44 2.003984 1 Pt fyyz 46 1.991960 1 Pt fzzz 45 -1.930017 1 Pt fyzz 43 -1.916521 1 Pt fyyy 39 1.750995 1 Pt fxxz 38 -1.685105 1 Pt fxxy 12 0.677758 1 Pt pz 11 -0.652254 1 Pt py Vector 99 Occ=0.000000D+00 E= 2.193593D+00 MO Center= -5.9D-05, -2.0D-02, -1.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.312790 1 Pt py 15 3.188131 1 Pt pz 45 -2.003362 1 Pt fyzz 43 -1.987098 1 Pt fyyy 44 -1.929927 1 Pt fyyz 46 -1.911674 1 Pt fzzz 38 -1.759459 1 Pt fxxy 39 -1.693251 1 Pt fxxz 11 -0.675550 1 Pt py 12 -0.650129 1 Pt pz Vector 100 Occ=0.000000D+00 E= 2.370264D+00 MO Center= -2.4D-04, 7.4D-03, 7.1D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 9.998093 1 Pt s 4 -5.347954 1 Pt s 52 -3.075702 2 S s 89 -3.075143 3 S s 28 -2.691541 1 Pt dyy 30 -2.691601 1 Pt dzz 66 -2.307570 2 S px 103 2.307158 3 S px 6 2.265448 1 Pt s 31 1.632852 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.514499D+00 MO Center= 3.0D-04, -9.4D-03, -9.1D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.447965 1 Pt px 40 -4.094284 1 Pt fxyy 42 -4.094022 1 Pt fxzz 37 -3.018724 1 Pt fxxx 10 -1.886676 1 Pt px 16 -0.781051 1 Pt px 66 0.695384 2 S px 103 0.695452 3 S px 59 -0.687682 2 S s 96 0.687524 3 S s Vector 102 Occ=0.000000D+00 E= 2.545760D+00 MO Center= -3.4D-04, -3.0D-03, -2.9D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 17.983599 1 Pt s 25 -6.514587 1 Pt dxx 28 -5.866644 1 Pt dyy 30 -5.866545 1 Pt dzz 3 -4.473427 1 Pt s 31 -3.035927 1 Pt dxx 6 2.422163 1 Pt s 34 -2.332357 1 Pt dyy 36 -2.332391 1 Pt dzz 4 -0.893665 1 Pt s Vector 103 Occ=0.000000D+00 E= 3.563242D+00 MO Center= 5.6D-03, 2.6D-02, 2.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.362735 1 Pt s 6 6.563301 1 Pt s 51 5.520002 2 S s 88 5.533465 3 S s 52 5.345813 2 S s 89 5.361126 3 S s 4 -4.664648 1 Pt s 28 -2.871003 1 Pt dyy 30 -2.871004 1 Pt dzz 31 -2.668134 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.599491D+00 MO Center= -5.5D-03, 2.4D-02, 2.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 6.147035 2 S s 89 -6.133500 3 S s 51 5.368334 2 S s 88 -5.354499 3 S s 81 -2.674917 2 S dyy 83 -2.674903 2 S dzz 118 2.668670 3 S dyy 120 2.668657 3 S dzz 16 2.571718 1 Pt px 78 -2.544323 2 S dxx Vector 105 Occ=0.000000D+00 E= 1.195812D+01 MO Center= 9.1D-03, 2.7D-02, 2.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.630617 2 S s 88 3.645451 3 S s 5 2.759035 1 Pt s 6 2.670092 1 Pt s 52 2.431274 2 S s 89 2.442497 3 S s 49 -2.246893 2 S s 86 -2.256105 3 S s 112 -1.692936 3 S dyy 114 -1.692935 3 S dzz Vector 106 Occ=0.000000D+00 E= 1.199309D+01 MO Center= -9.1D-03, 2.7D-02, 2.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629459 2 S s 88 -3.614609 3 S s 52 2.767752 2 S s 89 -2.757713 3 S s 49 -2.258233 2 S s 86 2.249027 3 S s 72 -1.723639 2 S dxx 75 -1.713571 2 S dyy 77 -1.713572 2 S dzz 109 1.716743 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.314277D+01 MO Center= -1.4D-05, -1.1D-02, -1.1D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.170081 1 Pt s 3 -14.020896 1 Pt s 19 -11.336477 1 Pt dxx 22 -11.388044 1 Pt dyy 24 -11.388036 1 Pt dzz 2 -6.333941 1 Pt s 1 2.406052 1 Pt s 5 1.628605 1 Pt s 6 -1.017761 1 Pt s 25 -0.832388 1 Pt dxx Vector 108 Occ=0.000000D+00 E= 1.698423D+01 MO Center= 3.2D-02, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.705507 3 S pz 58 -0.695508 2 S pz 94 0.678931 3 S py 57 0.669309 2 S py 92 0.621590 3 S pz 55 0.612788 2 S pz 91 -0.598175 3 S py 54 -0.589705 2 S py 102 0.482770 3 S pz 65 0.475892 2 S pz Vector 109 Occ=0.000000D+00 E= 1.698470D+01 MO Center= 3.2D-02, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.705009 3 S py 57 0.695052 2 S py 95 0.678452 3 S pz 58 0.668870 2 S pz 91 -0.621140 3 S py 54 -0.612376 2 S py 92 -0.597743 3 S pz 55 -0.589308 2 S pz 101 -0.482455 3 S py 64 -0.475607 2 S py Vector 110 Occ=0.000000D+00 E= 1.699603D+01 MO Center= -3.2D-02, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.706182 2 S pz 95 0.696193 3 S pz 57 0.679586 2 S py 94 -0.669973 3 S py 55 0.621668 2 S pz 92 -0.612867 3 S pz 54 -0.598255 2 S py 91 0.589785 3 S py 65 0.485655 2 S pz 102 -0.478821 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699657D+01 MO Center= -3.2D-02, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.706082 2 S py 94 -0.696142 3 S py 58 0.679490 2 S pz 95 -0.669924 3 S pz 54 -0.621567 2 S py 91 0.612809 3 S py 55 -0.598158 2 S pz 92 0.589730 3 S pz 64 -0.485628 2 S py 101 0.478826 3 S py Vector 112 Occ=0.000000D+00 E= 1.715866D+01 MO Center= 1.6D-03, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.985446 2 S px 93 0.986156 3 S px 53 -0.857793 2 S px 90 -0.858400 3 S px 63 -0.730275 2 S px 100 -0.730857 3 S px 66 0.530403 2 S px 103 0.530989 3 S px 13 0.429765 1 Pt px 69 -0.255633 2 S px Vector 113 Occ=0.000000D+00 E= 1.741836D+01 MO Center= -1.5D-03, 2.5D-02, 2.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.132736 1 Pt s 31 1.075217 1 Pt dxx 52 -1.070533 2 S s 89 -1.070488 3 S s 56 -1.006861 2 S px 93 1.006163 3 S px 66 -0.878773 2 S px 103 0.878348 3 S px 53 0.860281 2 S px 90 -0.859674 3 S px Vector 114 Occ=0.000000D+00 E= 4.933293D+01 MO Center= -1.3D-05, -1.1D-02, -1.1D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.099503 1 Pt pz 11 2.980540 1 Pt py 9 2.352837 1 Pt pz 8 -2.262531 1 Pt py 44 2.021509 1 Pt fyyz 46 2.021505 1 Pt fzzz 39 2.003706 1 Pt fxxz 43 -1.943916 1 Pt fyyy 45 -1.943921 1 Pt fyzz 38 -1.926801 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.934956D+01 MO Center= -1.3D-05, -1.1D-02, -1.1D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.099210 1 Pt py 12 2.980258 1 Pt pz 8 -2.352875 1 Pt py 9 -2.262568 1 Pt pz 43 -2.022008 1 Pt fyyy 45 -2.021990 1 Pt fyzz 38 -2.003878 1 Pt fxxy 44 -1.944382 1 Pt fyyz 46 -1.944401 1 Pt fzzz 39 -1.926966 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.028292D+01 MO Center= -1.4D-05, -1.1D-02, -1.1D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.095920 1 Pt px 13 3.428929 1 Pt px 7 -3.274246 1 Pt px 40 -3.190878 1 Pt fxyy 42 -3.190889 1 Pt fxzz 37 -3.064660 1 Pt fxxx 16 -0.417183 1 Pt px 59 -0.352921 2 S s 96 0.352844 3 S s 52 0.241379 2 S s Vector 117 Occ=0.000000D+00 E= 7.953718D+01 MO Center= -1.3D-05, -1.1D-02, -1.1D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.437992 1 Pt s 2 -9.889612 1 Pt s 19 -9.584065 1 Pt dxx 22 -9.598468 1 Pt dyy 24 -9.598468 1 Pt dzz 3 -9.041755 1 Pt s 1 4.700436 1 Pt s 5 -1.104347 1 Pt s 6 -0.790131 1 Pt s 31 0.347618 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942236D+02 MO Center= 1.4D-02, 2.8D-02, 2.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.382447 3 S s 48 1.373969 2 S s 86 -1.230613 3 S s 49 -1.223058 2 S s 84 -1.101892 3 S s 47 -1.095136 2 S s 88 0.833353 3 S s 51 0.828272 2 S s 6 0.635230 1 Pt s 5 0.625614 1 Pt s Vector 119 Occ=0.000000D+00 E= 1.942560D+02 MO Center= -1.4D-02, 2.8D-02, 2.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.382734 2 S s 85 -1.374258 3 S s 49 -1.232223 2 S s 86 1.224678 3 S s 47 -1.101953 2 S s 84 1.095197 3 S s 51 0.828311 2 S s 88 -0.823203 3 S s 52 0.646995 2 S s 89 -0.643466 3 S s Vector 120 Occ=0.000000D+00 E= 2.981022D+02 MO Center= -1.3D-05, -1.1D-02, -1.1D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.710435 1 Pt s 2 -4.559060 1 Pt s 19 -3.885733 1 Pt dxx 22 -3.890633 1 Pt dyy 24 -3.890633 1 Pt dzz 3 -3.535637 1 Pt s 1 3.418067 1 Pt s 5 -0.532071 1 Pt s 6 -0.318521 1 Pt s 28 0.159679 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913666D+01 MO Center= 2.2D+00, 2.8D-02, 2.7D-02, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.654160 3 S s 84 0.410956 3 S s Vector 2 Occ=1.000000D+00 E=-8.913646D+01 MO Center= -2.2D+00, 2.8D-02, 2.7D-02, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.654160 2 S s 47 0.410956 2 S s Vector 3 Occ=1.000000D+00 E=-8.218212D+00 MO Center= 2.2D+00, 2.8D-02, 2.6D-02, r^2= 7.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.591127 3 S s 86 0.520886 3 S s 85 -0.320517 3 S s 84 -0.119593 3 S s 88 0.026968 3 S s Vector 4 Occ=1.000000D+00 E=-8.218047D+00 MO Center= -2.2D+00, 2.8D-02, 2.6D-02, r^2= 7.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.591129 2 S s 49 0.520884 2 S s 48 -0.320517 2 S s 47 -0.119593 2 S s 51 0.026970 2 S s Vector 5 Occ=1.000000D+00 E=-6.175675D+00 MO Center= 2.2D+00, 2.8D-02, 2.7D-02, r^2= 8.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.706752 3 S px 90 0.377908 3 S px 100 0.059925 3 S px Vector 6 Occ=1.000000D+00 E=-6.175507D+00 MO Center= -2.2D+00, 2.8D-02, 2.7D-02, r^2= 8.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.706753 2 S px 53 0.377904 2 S px 63 0.059894 2 S px Vector 7 Occ=1.000000D+00 E=-6.174206D+00 MO Center= 2.2D+00, 2.8D-02, 2.7D-02, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.510186 3 S pz 94 0.490975 3 S py 92 -0.272029 3 S pz 91 0.261786 3 S py 102 -0.042561 3 S pz 101 0.040958 3 S py Vector 8 Occ=1.000000D+00 E=-6.174057D+00 MO Center= 2.2D+00, 2.8D-02, 2.7D-02, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.509968 3 S py 95 0.490766 3 S pz 91 0.271925 3 S py 92 0.261686 3 S pz 101 0.042522 3 S py 102 0.040921 3 S pz Vector 9 Occ=1.000000D+00 E=-6.174038D+00 MO Center= -2.2D+00, 2.8D-02, 2.7D-02, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.510186 2 S pz 57 0.490975 2 S py 55 -0.272028 2 S pz 54 0.261785 2 S py 65 -0.042562 2 S pz 64 0.040960 2 S py Vector 10 Occ=1.000000D+00 E=-6.173889D+00 MO Center= -2.2D+00, 2.8D-02, 2.7D-02, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.509965 2 S py 58 0.490763 2 S pz 54 0.271922 2 S py 55 0.261683 2 S pz 64 0.042523 2 S py 65 0.040922 2 S pz Vector 11 Occ=1.000000D+00 E=-4.227063D+00 MO Center= -1.7D-05, -1.1D-02, -1.1D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030851 1 Pt s 2 -0.899855 1 Pt s 1 0.304470 1 Pt s 4 0.305807 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.486241D+00 MO Center= -1.5D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355223 1 Pt pz 11 -0.341848 1 Pt py 9 0.330257 1 Pt pz 8 -0.317822 1 Pt py 15 0.082564 1 Pt pz 14 -0.079455 1 Pt py Vector 13 Occ=1.000000D+00 E=-2.460289D+00 MO Center= -1.3D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355125 1 Pt py 12 0.341754 1 Pt pz 8 0.330887 1 Pt py 9 0.318429 1 Pt pz 14 0.085272 1 Pt py 15 0.082061 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.456692D+00 MO Center= -1.6D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.487907 1 Pt px 7 0.457197 1 Pt px 13 0.125011 1 Pt px Vector 15 Occ=1.000000D+00 E=-9.139116D-01 MO Center= 3.8D-03, 1.9D-02, 1.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.449143 2 S s 88 0.450113 3 S s 50 -0.233584 2 S s 87 -0.234076 3 S s 52 0.217140 2 S s 89 0.217539 3 S s 3 -0.174871 1 Pt s 25 0.149871 1 Pt dxx 49 -0.149053 2 S s 86 -0.149371 3 S s Vector 16 Occ=1.000000D+00 E=-8.805410D-01 MO Center= -3.5D-03, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.493654 2 S s 88 -0.492854 3 S s 50 -0.253958 2 S s 87 0.253533 3 S s 52 0.217828 2 S s 89 -0.217404 3 S s 49 -0.162362 2 S s 86 0.162094 3 S s 10 0.095456 1 Pt px 48 0.074598 2 S s Vector 17 Occ=1.000000D+00 E=-6.324160D-01 MO Center= 5.8D-04, 1.6D-02, 1.5D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.421757 1 Pt dxx 25 0.300105 1 Pt dxx 66 0.267081 2 S px 103 -0.267287 3 S px 24 -0.222111 1 Pt dzz 22 -0.215823 1 Pt dyy 51 -0.188728 2 S s 88 -0.188669 3 S s 23 0.163805 1 Pt dyz 63 0.140861 2 S px Vector 18 Occ=1.000000D+00 E=-5.889930D-01 MO Center= -8.9D-06, -5.5D-03, -5.3D-03, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.750487 1 Pt dxz 20 0.722228 1 Pt dxy 27 -0.403099 1 Pt dxz 26 0.387921 1 Pt dxy 33 -0.131168 1 Pt dxz 32 0.126229 1 Pt dxy 68 0.106263 2 S pz 105 -0.106268 3 S pz 67 -0.102262 2 S py 104 0.102266 3 S py Vector 19 Occ=1.000000D+00 E=-5.832250D-01 MO Center= 2.3D-05, -9.1D-03, -8.7D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.187054 1 Pt dyz 29 0.578080 1 Pt dyz 35 0.168793 1 Pt dyz 3 0.141564 1 Pt s 2 -0.075726 1 Pt s 66 -0.066096 2 S px 103 0.066104 3 S px 5 -0.064133 1 Pt s 30 -0.047733 1 Pt dzz 19 0.037984 1 Pt dxx Vector 20 Occ=1.000000D+00 E=-5.752776D-01 MO Center= 1.3D-05, -2.6D-03, -2.5D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.734636 1 Pt dxy 21 0.706973 1 Pt dxz 26 0.392357 1 Pt dxy 27 0.377583 1 Pt dxz 32 0.132177 1 Pt dxy 33 0.127200 1 Pt dxz 67 -0.115832 2 S py 104 0.115824 3 S py 68 -0.111470 2 S pz 105 0.111463 3 S pz Vector 21 Occ=1.000000D+00 E=-5.535458D-01 MO Center= -2.1D-05, -8.5D-03, -8.2D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.605867 1 Pt dyy 24 -0.605867 1 Pt dzz 28 0.298883 1 Pt dyy 30 -0.298883 1 Pt dzz 34 0.096970 1 Pt dyy 36 -0.096970 1 Pt dzz 23 -0.046517 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.136112D-01 MO Center= 3.6D-03, 1.9D-02, 1.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.428135 2 S px 103 0.428697 3 S px 63 0.210568 2 S px 100 0.210882 3 S px 106 0.181833 3 S px 10 0.180904 1 Pt px 69 0.181608 2 S px 56 -0.143418 2 S px 93 -0.143624 3 S px 16 -0.130952 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.071117D-01 MO Center= -4.3D-03, 9.0D-03, 8.7D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.480719 1 Pt s 3 0.452416 1 Pt s 19 0.433718 1 Pt dxx 2 -0.260832 1 Pt s 23 -0.258854 1 Pt dyz 22 -0.202616 1 Pt dyy 24 -0.192679 1 Pt dzz 6 -0.188487 1 Pt s 25 0.181967 1 Pt dxx 28 -0.150242 1 Pt dyy Vector 24 Occ=0.000000D+00 E=-4.175512D-01 MO Center= 2.5D-03, 2.1D-02, 2.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.289472 2 S pz 105 -0.289841 3 S pz 67 0.278581 2 S py 104 0.278936 3 S py 71 -0.168268 2 S pz 108 -0.168482 3 S pz 70 0.161938 2 S py 107 0.162143 3 S py 65 -0.137703 2 S pz 102 -0.137892 3 S pz Vector 25 Occ=0.000000D+00 E=-4.160883D-01 MO Center= 2.3D-03, 7.1D-03, 6.8D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291249 2 S py 104 0.291601 3 S py 68 0.280292 2 S pz 105 0.280630 3 S pz 70 0.167810 2 S py 107 0.168015 3 S py 71 0.161497 2 S pz 108 0.161694 3 S pz 64 0.138672 2 S py 101 0.138853 3 S py Vector 26 Occ=0.000000D+00 E=-3.651172D-01 MO Center= -2.2D-03, 2.3D-02, 2.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.424743 1 Pt dxz 20 0.408750 1 Pt dxy 68 -0.288391 2 S pz 105 0.288057 3 S pz 67 0.277532 2 S py 104 -0.277211 3 S py 27 -0.198901 1 Pt dxz 26 0.191412 1 Pt dxy 71 -0.188338 2 S pz 108 0.188113 3 S pz Vector 27 Occ=0.000000D+00 E=-3.613103D-01 MO Center= -2.1D-03, 2.1D-02, 2.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.448387 1 Pt dxy 21 0.431503 1 Pt dxz 67 0.284430 2 S py 104 -0.284106 3 S py 68 0.273720 2 S pz 105 -0.273408 3 S pz 26 0.210338 1 Pt dxy 27 0.202418 1 Pt dxz 70 0.188343 2 S py 107 -0.188125 3 S py Vector 28 Occ=0.000000D+00 E=-1.881447D-01 MO Center= 3.1D-04, -1.3D-01, -1.2D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.647460 1 Pt s 5 0.806316 1 Pt s 4 -0.373388 1 Pt s 52 -0.369730 2 S s 89 -0.369895 3 S s 19 0.361686 1 Pt dxx 69 -0.355739 2 S px 106 0.355777 3 S px 66 -0.288458 2 S px 103 0.288427 3 S px Vector 29 Occ=0.000000D+00 E=-1.791139D-01 MO Center= -3.9D-05, -1.1D-02, -1.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.788461 1 Pt pz 17 0.758707 1 Pt py 15 -0.258967 1 Pt pz 14 0.249195 1 Pt py 12 0.207913 1 Pt pz 11 -0.200067 1 Pt py 71 0.175755 2 S pz 108 0.175716 3 S pz 70 -0.169121 2 S py 107 -0.169084 3 S py Vector 30 Occ=0.000000D+00 E=-1.694455D-01 MO Center= -1.5D-06, 1.4D-01, 1.3D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.779331 1 Pt py 18 0.749954 1 Pt pz 6 0.426989 1 Pt s 14 0.224494 1 Pt py 15 0.216031 1 Pt pz 11 -0.191137 1 Pt py 12 -0.183932 1 Pt pz 70 -0.180450 2 S py 107 -0.180413 3 S py 71 -0.173648 2 S pz Vector 31 Occ=0.000000D+00 E=-1.141793D-01 MO Center= 3.3D-03, -1.2D-02, -1.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.622248 2 S s 96 -1.625052 3 S s 16 0.656907 1 Pt px 69 0.371423 2 S px 106 0.372439 3 S px 52 -0.273552 2 S s 89 0.273755 3 S s 51 -0.262045 2 S s 88 0.262149 3 S s 50 0.090071 2 S s Vector 32 Occ=0.000000D+00 E=-1.046722D-01 MO Center= -2.7D-03, 2.3D-03, 2.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.669464 2 S s 96 1.667251 3 S s 6 -0.963981 1 Pt s 31 -0.697806 1 Pt dxx 4 -0.649238 1 Pt s 69 0.546178 2 S px 106 -0.545610 3 S px 34 -0.496019 1 Pt dyy 36 -0.495451 1 Pt dzz 3 0.448394 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.007973D-02 MO Center= 3.3D-03, 4.6D-02, 4.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.854936 2 S pz 99 -0.855925 3 S pz 61 0.822189 2 S py 98 0.823140 3 S py 18 0.597727 1 Pt pz 17 -0.574818 1 Pt py 71 0.242672 2 S pz 108 0.242980 3 S pz 70 -0.233377 2 S py 107 -0.233674 3 S py Vector 34 Occ=0.000000D+00 E=-6.852017D-02 MO Center= 3.4D-03, -4.8D-02, -4.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.843619 2 S py 98 0.844631 3 S py 62 0.811315 2 S pz 99 0.812288 3 S pz 17 -0.615721 1 Pt py 18 -0.592160 1 Pt pz 6 -0.489241 1 Pt s 60 0.243589 2 S px 97 -0.243810 3 S px 70 -0.232573 2 S py Vector 35 Occ=0.000000D+00 E=-6.374496D-02 MO Center= 4.4D-03, 1.6D-01, 1.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.462634 1 Pt s 60 -1.394270 2 S px 97 1.396741 3 S px 69 0.519928 2 S px 106 -0.519601 3 S px 52 0.344265 2 S s 89 0.344175 3 S s 96 -0.329101 3 S s 59 -0.325960 2 S s 31 -0.225852 1 Pt dxx Vector 36 Occ=0.000000D+00 E=-5.623329D-02 MO Center= -3.2D-03, 2.8D-02, 2.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.868326 2 S pz 99 0.867244 3 S pz 61 0.834371 2 S py 98 -0.833332 3 S py 71 0.319193 2 S pz 108 -0.318792 3 S pz 70 -0.306710 2 S py 107 0.306324 3 S py 68 0.117495 2 S pz 105 -0.117439 3 S pz Vector 37 Occ=0.000000D+00 E=-5.545742D-02 MO Center= -3.7D-03, 2.6D-02, 2.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.858118 2 S py 98 -0.856958 3 S py 62 0.824549 2 S pz 99 -0.823434 3 S pz 70 -0.312487 2 S py 107 0.312072 3 S py 71 -0.300265 2 S pz 108 0.299865 3 S pz 59 -0.296494 2 S s 96 0.296436 3 S s Vector 38 Occ=0.000000D+00 E=-4.955230D-02 MO Center= -4.5D-03, 8.8D-02, 8.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.988622 2 S s 96 -1.988179 3 S s 60 1.794249 2 S px 97 1.792249 3 S px 16 1.503601 1 Pt px 78 -0.159001 2 S dxx 115 0.159088 3 S dxx 66 -0.146930 2 S px 103 -0.146740 3 S px 61 0.137229 2 S py Vector 39 Occ=0.000000D+00 E= 4.047587D-02 MO Center= 1.2D-04, -5.5D-03, -5.3D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.827295 1 Pt s 35 -1.812594 1 Pt dyz 59 -0.595674 2 S s 96 -0.594095 3 S s 29 0.562279 1 Pt dyz 23 0.450298 1 Pt dyz 60 -0.359258 2 S px 97 0.358918 3 S px 82 -0.316094 2 S dyz 119 -0.316251 3 S dyz Vector 40 Occ=0.000000D+00 E= 4.153559D-02 MO Center= -1.4D-04, -8.5D-02, -8.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.277125 1 Pt px 59 5.587141 2 S s 96 -5.585788 3 S s 69 1.935625 2 S px 106 1.935612 3 S px 52 1.901877 2 S s 89 -1.901554 3 S s 60 1.239242 2 S px 97 1.238657 3 S px 78 -0.216703 2 S dxx Vector 41 Occ=0.000000D+00 E= 4.403949D-02 MO Center= 1.3D-04, -6.8D-03, -6.6D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.909756 1 Pt dyy 36 -0.909754 1 Pt dzz 28 -0.292317 1 Pt dyy 30 0.292318 1 Pt dzz 22 -0.229632 1 Pt dyy 24 0.229632 1 Pt dzz 81 0.161672 2 S dyy 83 -0.161672 2 S dzz 118 0.161755 3 S dyy 120 -0.161755 3 S dzz Vector 42 Occ=0.000000D+00 E= 5.332987D-02 MO Center= 1.8D-04, -4.8D-02, -4.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 22.755769 1 Pt s 59 -6.899451 2 S s 96 -6.899761 3 S s 60 -3.635329 2 S px 97 3.635432 3 S px 4 -3.266275 1 Pt s 34 -3.109214 1 Pt dyy 36 -3.115268 1 Pt dzz 31 -2.902024 1 Pt dxx 25 -1.656232 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 8.789648D-02 MO Center= 5.6D-04, 3.4D-03, 3.2D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.577380 1 Pt dxz 32 1.517934 1 Pt dxy 71 -0.584884 2 S pz 108 0.585044 3 S pz 70 0.562838 2 S py 107 -0.562992 3 S py 27 0.433802 1 Pt dxz 26 -0.417453 1 Pt dxy 21 0.384070 1 Pt dxz 20 -0.369595 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 9.284124D-02 MO Center= 6.0D-04, 3.7D-02, 3.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.565136 1 Pt dxy 33 1.506152 1 Pt dxz 16 0.795766 1 Pt px 70 0.606263 2 S py 107 -0.606450 3 S py 59 0.591203 2 S s 96 -0.590786 3 S s 71 0.583416 2 S pz 108 -0.583597 3 S pz 26 -0.434844 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.274386D-01 MO Center= 1.0D-02, 1.2D-02, 1.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.699633 1 Pt s 52 -3.409997 2 S s 89 -3.413950 3 S s 69 -2.831441 2 S px 106 2.838478 3 S px 4 -1.824952 1 Pt s 97 -1.567245 3 S px 6 1.557066 1 Pt s 60 1.557638 2 S px 31 1.314785 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.348485D-01 MO Center= -1.0D-02, 1.1D-02, 1.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.287089 2 S px 97 2.280538 3 S px 59 1.841464 2 S s 96 -1.840923 3 S s 69 -1.742886 2 S px 106 -1.731780 3 S px 52 -1.008969 2 S s 16 1.000704 1 Pt px 89 0.994741 3 S s 13 -0.728581 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.475001D-01 MO Center= 2.0D-03, 2.6D-02, 2.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.278397 2 S pz 108 -1.279715 3 S pz 70 1.229934 2 S py 107 1.231201 3 S py 62 0.811503 2 S pz 99 0.812623 3 S pz 61 -0.780736 2 S py 98 -0.781814 3 S py 68 0.463055 2 S pz 105 0.463541 3 S pz Vector 48 Occ=0.000000D+00 E= 1.495274D-01 MO Center= 1.9D-03, 1.4D-01, 1.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.272529 2 S py 107 1.273808 3 S py 71 1.224284 2 S pz 108 1.225515 3 S pz 61 -0.823005 2 S py 98 -0.824101 3 S py 62 -0.791806 2 S pz 99 -0.792861 3 S pz 6 -0.592563 1 Pt s 67 -0.459400 2 S py Vector 49 Occ=0.000000D+00 E= 1.665136D-01 MO Center= 1.6D-03, -1.4D-02, -1.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.912043 1 Pt s 4 -4.529245 1 Pt s 31 -3.934948 1 Pt dxx 6 2.349224 1 Pt s 34 -2.312320 1 Pt dyy 36 -2.311688 1 Pt dzz 28 -2.159187 1 Pt dyy 30 -2.159281 1 Pt dzz 25 -2.028398 1 Pt dxx 69 1.823789 2 S px Vector 50 Occ=0.000000D+00 E= 1.738454D-01 MO Center= -2.2D-03, 3.0D-02, 2.8D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.456921 2 S pz 108 1.455799 3 S pz 70 1.401244 2 S py 107 -1.400164 3 S py 62 1.129257 2 S pz 99 -1.128368 3 S pz 61 -1.086103 2 S py 98 1.085248 3 S py 68 0.497596 2 S pz 105 -0.497161 3 S pz Vector 51 Occ=0.000000D+00 E= 1.756671D-01 MO Center= -2.1D-03, 8.7D-02, 8.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.448955 2 S py 107 -1.447855 3 S py 71 1.393570 2 S pz 108 -1.392512 3 S pz 61 -1.122132 2 S py 98 1.121239 3 S py 62 -1.079236 2 S pz 99 1.078377 3 S pz 67 -0.497398 2 S py 104 0.496970 3 S py Vector 52 Occ=0.000000D+00 E= 1.955629D-01 MO Center= -7.0D-05, 1.1D-02, 1.0D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.886959 1 Pt pz 17 0.853535 1 Pt py 15 0.710495 1 Pt pz 14 -0.683718 1 Pt py 80 0.655629 2 S dxz 117 -0.655677 3 S dxz 79 -0.630921 2 S dxy 116 0.630968 3 S dxy 71 0.302637 2 S pz 108 0.302258 3 S pz Vector 53 Occ=0.000000D+00 E= 1.970728D-01 MO Center= 2.6D-03, 2.6D-02, 2.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.090025 2 S dyz 119 -1.091381 3 S dyz 76 0.237173 2 S dyz 113 -0.237501 3 S dyz 41 -0.189731 1 Pt fxyz 16 -0.084504 1 Pt px 59 -0.061612 2 S s 96 0.061438 3 S s 79 0.039884 2 S dxy 116 0.040001 3 S dxy Vector 54 Occ=0.000000D+00 E= 1.972302D-01 MO Center= 2.6D-03, 2.6D-02, 2.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.545113 2 S dyy 83 -0.545113 2 S dzz 118 -0.545780 3 S dyy 120 0.545780 3 S dzz 75 0.118650 2 S dyy 77 -0.118650 2 S dzz 112 -0.118812 3 S dyy 114 0.118812 3 S dzz 40 -0.092858 1 Pt fxyy 42 0.092858 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 1.986261D-01 MO Center= -1.5D-04, 1.7D-02, 1.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.009739 1 Pt s 17 0.872856 1 Pt py 18 0.839960 1 Pt pz 5 0.714575 1 Pt s 14 -0.673874 1 Pt py 79 -0.651753 2 S dxy 116 0.651794 3 S dxy 15 -0.648477 1 Pt pz 52 -0.629398 2 S s 80 -0.627190 2 S dxz Vector 56 Occ=0.000000D+00 E= 2.056269D-01 MO Center= -1.7D-03, 3.4D-02, 3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.893118 1 Pt px 59 1.747656 2 S s 96 -1.746923 3 S s 69 1.529428 2 S px 106 1.527742 3 S px 52 -0.964296 2 S s 89 0.964497 3 S s 78 0.638709 2 S dxx 115 -0.638310 3 S dxx 66 -0.494381 2 S px Vector 57 Occ=0.000000D+00 E= 2.464132D-01 MO Center= -2.7D-03, 3.3D-02, 3.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.062308 2 S dyz 119 1.060828 3 S dyz 35 -0.948006 1 Pt dyz 6 -0.401049 1 Pt s 76 0.239000 2 S dyz 113 0.238706 3 S dyz 29 0.233024 1 Pt dyz 23 0.147629 1 Pt dyz 59 0.107711 2 S s 96 0.107749 3 S s Vector 58 Occ=0.000000D+00 E= 2.469414D-01 MO Center= -2.6D-03, 3.2D-02, 3.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.530457 2 S dyy 83 -0.530457 2 S dzz 118 0.529723 3 S dyy 120 -0.529724 3 S dzz 34 -0.480635 1 Pt dyy 36 0.480639 1 Pt dzz 28 0.122303 1 Pt dyy 30 -0.122302 1 Pt dzz 75 0.119369 2 S dyy 77 -0.119370 2 S dzz Vector 59 Occ=0.000000D+00 E= 3.588502D-01 MO Center= 1.2D-03, -5.1D-02, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 23.008655 1 Pt s 5 8.142910 1 Pt s 4 -7.826883 1 Pt s 34 -6.238260 1 Pt dyy 36 -6.237277 1 Pt dzz 59 -5.916881 2 S s 96 -5.909256 3 S s 31 -5.074125 1 Pt dxx 52 3.989466 2 S s 89 4.003550 3 S s Vector 60 Occ=0.000000D+00 E= 3.696515D-01 MO Center= -1.2D-03, -7.2D-02, -6.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 9.767988 1 Pt px 52 8.479791 2 S s 89 -8.472310 3 S s 59 4.226007 2 S s 96 -4.235533 3 S s 69 2.808627 2 S px 106 2.806793 3 S px 51 -2.232704 2 S s 88 2.230409 3 S s 81 -1.412141 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.713122D-01 MO Center= 3.3D-04, -1.9D-03, -1.8D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.931624 1 Pt pz 14 1.858956 1 Pt py 12 0.806362 1 Pt pz 11 -0.776027 1 Pt py 18 0.660157 1 Pt pz 17 -0.635318 1 Pt py 39 0.499081 1 Pt fxxz 38 -0.480306 1 Pt fxxy 62 -0.476949 2 S pz 99 -0.477173 3 S pz Vector 62 Occ=0.000000D+00 E= 3.887378D-01 MO Center= 4.3D-04, -3.3D-02, -3.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.438145 1 Pt s 5 2.125136 1 Pt s 14 -1.916324 1 Pt py 4 -1.893078 1 Pt s 15 -1.844195 1 Pt pz 34 -1.471827 1 Pt dyy 36 -1.471221 1 Pt dzz 59 -1.384189 2 S s 96 -1.382394 3 S s 31 -1.138583 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.330749D-01 MO Center= -6.7D-04, 3.1D-03, 2.9D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.190200 1 Pt dxz 32 2.107681 1 Pt dxy 71 -0.989355 2 S pz 108 0.989009 3 S pz 70 0.952080 2 S py 107 -0.951747 3 S py 80 -0.861309 2 S dxz 117 -0.860953 3 S dxz 79 0.828857 2 S dxy 116 0.828515 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.370973D-01 MO Center= -7.4D-04, 4.4D-02, 4.2D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.212090 1 Pt dxy 33 2.128747 1 Pt dxz 16 1.372187 1 Pt px 52 1.061390 2 S s 89 -1.060775 3 S s 70 0.974323 2 S py 107 -0.973935 3 S py 71 0.937612 2 S pz 108 -0.937239 3 S pz 79 0.854188 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.743251D-01 MO Center= -7.6D-05, 2.6D-02, 2.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.118056 1 Pt s 4 -4.099825 1 Pt s 31 -3.928819 1 Pt dxx 6 3.766861 1 Pt s 28 -1.874948 1 Pt dyy 30 -1.874019 1 Pt dzz 34 -1.598526 1 Pt dyy 36 -1.599244 1 Pt dzz 25 -1.369490 1 Pt dxx 59 -0.659198 2 S s Vector 66 Occ=0.000000D+00 E= 5.511035D-01 MO Center= 2.7D-04, -9.3D-03, -9.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 9.702602 2 S s 89 9.702140 3 S s 31 -8.763269 1 Pt dxx 5 -5.229310 1 Pt s 69 3.380103 2 S px 106 -3.380368 3 S px 6 2.943376 1 Pt s 51 -1.569356 2 S s 88 -1.569460 3 S s 60 -1.557949 2 S px Vector 67 Occ=0.000000D+00 E= 7.560309D-01 MO Center= -3.2D-04, -4.6D-03, -4.5D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.799881 1 Pt px 52 3.497846 2 S s 89 -3.496067 3 S s 69 1.683197 2 S px 106 1.682580 3 S px 16 1.584503 1 Pt px 10 -1.397468 1 Pt px 51 -1.112952 2 S s 88 1.112803 3 S s 37 -0.954955 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.249275D-01 MO Center= -6.8D-05, -1.0D-02, -9.9D-03, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.805866 1 Pt s 4 -23.625025 1 Pt s 6 16.027510 1 Pt s 25 -12.488764 1 Pt dxx 28 -12.069376 1 Pt dyy 30 -12.068844 1 Pt dzz 31 -9.972730 1 Pt dxx 34 -8.591498 1 Pt dyy 36 -8.591944 1 Pt dzz 3 4.591876 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.081358D+00 MO Center= -1.2D-05, -8.5D-03, -8.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.890587 1 Pt dyz 23 -1.888781 1 Pt dyz 35 -1.391588 1 Pt dyz 5 0.233262 1 Pt s 6 -0.154689 1 Pt s 30 -0.127158 1 Pt dzz 52 -0.089877 2 S s 89 -0.090051 3 S s 4 -0.059644 1 Pt s 59 0.059902 2 S s Vector 70 Occ=0.000000D+00 E= 1.097015D+00 MO Center= -1.4D-05, -8.8D-03, -8.4D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443084 1 Pt dyy 30 -1.443082 1 Pt dzz 22 -0.948779 1 Pt dyy 24 0.948779 1 Pt dzz 34 -0.691008 1 Pt dyy 36 0.691009 1 Pt dzz 29 -0.110789 1 Pt dyz 23 0.072840 1 Pt dyz 35 0.053050 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.146493D+00 MO Center= 1.6D-03, -2.1D-03, -2.0D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.154189 1 Pt dxz 26 2.073063 1 Pt dxy 21 1.350948 1 Pt dxz 20 -1.300072 1 Pt dxy 33 1.295587 1 Pt dxz 32 -1.246793 1 Pt dxy 102 0.208008 3 S pz 65 -0.206774 2 S pz 101 -0.200176 3 S py 105 -0.200684 3 S pz Vector 72 Occ=0.000000D+00 E= 1.149567D+00 MO Center= -1.3D-03, -1.0D-02, -9.7D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.717958 1 Pt fyzz 44 -1.560521 1 Pt fyyz 39 0.789636 1 Pt fxxz 38 -0.759903 1 Pt fxxy 43 -0.304778 1 Pt fyyy 46 0.241818 1 Pt fzzz 65 -0.175564 2 S pz 102 -0.174483 3 S pz 64 0.168953 2 S py 68 0.168702 2 S pz Vector 73 Occ=0.000000D+00 E= 1.156642D+00 MO Center= 3.4D-03, -1.2D-02, -1.1D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.736631 1 Pt fyyz 45 1.543686 1 Pt fyzz 46 -0.612394 1 Pt fzzz 43 -0.549390 1 Pt fyyy 41 0.228328 1 Pt fxyz 89 -0.128502 3 S s 26 0.107835 1 Pt dxy 27 0.103783 1 Pt dxz 38 0.090090 1 Pt fxxy 39 0.086697 1 Pt fxxz Vector 74 Occ=0.000000D+00 E= 1.156727D+00 MO Center= -3.2D-03, 1.1D-01, 1.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.762678 1 Pt fxyz 26 1.409838 1 Pt dxy 27 1.356853 1 Pt dxz 52 1.205586 2 S s 89 -1.202203 3 S s 20 -0.890617 1 Pt dxy 21 -0.857142 1 Pt dxz 32 -0.814704 1 Pt dxy 33 -0.784087 1 Pt dxz 16 0.641225 1 Pt px Vector 75 Occ=0.000000D+00 E= 1.158283D+00 MO Center= 3.0D-04, -1.1D-01, -1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.535183 1 Pt fxyz 26 -1.609766 1 Pt dxy 27 -1.549037 1 Pt dxz 20 1.005989 1 Pt dxy 32 0.992352 1 Pt dxy 21 0.968040 1 Pt dxz 33 0.954916 1 Pt dxz 52 0.548483 2 S s 89 -0.548306 3 S s 16 0.522615 1 Pt px Vector 76 Occ=0.000000D+00 E= 1.174561D+00 MO Center= -2.7D-05, -1.9D-02, -1.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.922108 1 Pt fxyy 42 -1.922108 1 Pt fxzz 41 -0.147578 1 Pt fxyz 27 0.089765 1 Pt dxz 26 -0.086254 1 Pt dxy 33 -0.080932 1 Pt dxz 32 0.077807 1 Pt dxy 75 0.065265 2 S dyy 77 -0.065269 2 S dzz 112 -0.065270 3 S dyy Vector 77 Occ=0.000000D+00 E= 1.176253D+00 MO Center= -3.2D-04, -4.6D-03, -4.4D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.355625 1 Pt fxxz 38 1.304572 1 Pt fxxy 45 0.649885 1 Pt fyzz 43 -0.565907 1 Pt fyyy 46 0.543040 1 Pt fzzz 44 -0.540279 1 Pt fyyz 65 0.317518 2 S pz 102 0.317389 3 S pz 68 -0.308891 2 S pz 105 -0.308797 3 S pz Vector 78 Occ=0.000000D+00 E= 1.182469D+00 MO Center= -5.3D-04, 1.4D-02, 1.4D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.559481 1 Pt fxxy 39 1.500752 1 Pt fxxz 5 -0.772956 1 Pt s 89 -0.627728 3 S s 52 -0.622831 2 S s 4 0.601025 1 Pt s 6 -0.503529 1 Pt s 31 0.501181 1 Pt dxx 44 -0.418480 1 Pt fyyz 45 -0.418872 1 Pt fyzz Vector 79 Occ=0.000000D+00 E= 1.188413D+00 MO Center= 1.3D-03, -2.1D-03, -2.0D-03, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 6.288975 2 S s 89 -6.295430 3 S s 16 4.015665 1 Pt px 81 -1.950011 2 S dyy 83 -1.949738 2 S dzz 118 1.952268 3 S dyy 120 1.951996 3 S dzz 78 -1.759618 2 S dxx 115 1.761624 3 S dxx 59 1.419698 2 S s Vector 80 Occ=0.000000D+00 E= 1.251839D+00 MO Center= -1.3D-03, -1.3D-02, -1.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 13.393117 1 Pt s 5 13.138449 1 Pt s 4 -9.498403 1 Pt s 52 7.358769 2 S s 89 7.352239 3 S s 25 -5.140735 1 Pt dxx 31 -4.846976 1 Pt dxx 34 -4.703827 1 Pt dyy 36 -4.702524 1 Pt dzz 28 -4.207361 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.355180D+00 MO Center= 4.9D-04, 2.7D-02, 2.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.965763 2 S s 89 -5.967712 3 S s 16 2.484046 1 Pt px 78 -2.002539 2 S dxx 115 2.002761 3 S dxx 81 -1.896064 2 S dyy 83 -1.896054 2 S dzz 118 1.896190 3 S dyy 120 1.896180 3 S dzz 50 -0.775943 2 S s Vector 82 Occ=0.000000D+00 E= 1.467601D+00 MO Center= 9.7D-03, 2.6D-02, 2.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.997851 2 S pz 105 1.002281 3 S pz 67 0.960242 2 S py 104 -0.964505 3 S py 65 0.890249 2 S pz 102 -0.894180 3 S pz 64 -0.856695 2 S py 101 0.860478 3 S py 71 0.817043 2 S pz 108 -0.820151 3 S pz Vector 83 Occ=0.000000D+00 E= 1.469851D+00 MO Center= 9.1D-03, 2.2D-02, 2.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.995733 2 S py 104 -0.999864 3 S py 68 0.958203 2 S pz 105 -0.962178 3 S pz 64 -0.887574 2 S py 101 0.891233 3 S py 65 -0.854121 2 S pz 102 0.857642 3 S pz 70 -0.816653 2 S py 107 0.819557 3 S py Vector 84 Occ=0.000000D+00 E= 1.485904D+00 MO Center= -9.7D-03, 2.3D-02, 2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.941664 2 S pz 105 0.936926 3 S pz 67 -0.906205 2 S py 104 -0.901645 3 S py 65 -0.838100 2 S pz 102 -0.833866 3 S pz 64 0.806540 2 S py 101 0.802466 3 S py 39 -0.785753 1 Pt fxxz 38 0.756164 1 Pt fxxy Vector 85 Occ=0.000000D+00 E= 1.489345D+00 MO Center= -9.0D-03, 2.1D-02, 2.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.936005 2 S py 104 0.931563 3 S py 68 0.900759 2 S pz 105 0.896484 3 S pz 64 -0.831887 2 S py 101 -0.827921 3 S py 38 -0.817271 1 Pt fxxy 65 -0.800562 2 S pz 102 -0.796745 3 S pz 39 -0.786497 1 Pt fxxz Vector 86 Occ=0.000000D+00 E= 1.583222D+00 MO Center= -5.2D-04, 2.5D-03, 2.4D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.509263 1 Pt s 4 -11.384109 1 Pt s 31 -8.346309 1 Pt dxx 6 7.993233 1 Pt s 52 6.807411 2 S s 89 6.804680 3 S s 28 -6.479544 1 Pt dyy 30 -6.478229 1 Pt dzz 25 -3.734738 1 Pt dxx 34 -3.683900 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.757287D+00 MO Center= 1.4D-03, 1.7D-02, 1.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.041571 2 S s 89 -3.044372 3 S s 16 1.422454 1 Pt px 66 -1.403282 2 S px 103 -1.404320 3 S px 69 1.356309 2 S px 106 1.357383 3 S px 78 -1.120193 2 S dxx 115 1.121093 3 S dxx 81 -1.040369 2 S dyy Vector 88 Occ=0.000000D+00 E= 1.871633D+00 MO Center= 1.8D-02, 2.8D-02, 2.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 113 -1.355021 3 S dyz 76 1.344251 2 S dyz 119 0.843869 3 S dyz 82 -0.836951 2 S dyz 41 -0.430116 1 Pt fxyz 110 0.030869 3 S dxy 73 0.030715 2 S dxy 111 0.029704 3 S dxz 74 0.029556 2 S dxz 114 0.026698 3 S dzz Vector 89 Occ=0.000000D+00 E= 1.871849D+00 MO Center= 1.8D-02, 2.8D-02, 2.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 112 -0.677400 3 S dyy 114 0.677400 3 S dzz 75 0.671954 2 S dyy 77 -0.671954 2 S dzz 118 0.421984 3 S dyy 120 -0.421984 3 S dzz 81 -0.418486 2 S dyy 83 0.418486 2 S dzz 40 -0.219390 1 Pt fxyy 42 0.219390 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.875764D+00 MO Center= -1.3D-03, 2.2D-02, 2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.629103 1 Pt s 4 -5.694032 1 Pt s 28 -4.017629 1 Pt dyy 30 -4.017093 1 Pt dzz 6 3.407759 1 Pt s 34 -2.095318 1 Pt dyy 36 -2.095409 1 Pt dzz 31 -1.803736 1 Pt dxx 25 -1.768999 1 Pt dxx 52 1.629420 2 S s Vector 91 Occ=0.000000D+00 E= 1.885290D+00 MO Center= -1.8D-02, 2.7D-02, 2.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.362298 2 S dyz 113 1.351591 3 S dyz 82 -0.872868 2 S dyz 119 -0.866217 3 S dyz 35 0.245784 1 Pt dyz 5 0.222483 1 Pt s 4 -0.104553 1 Pt s 29 -0.095526 1 Pt dyz 28 -0.078452 1 Pt dyy 30 -0.074782 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.885343D+00 MO Center= -1.8D-02, 2.7D-02, 2.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.681345 2 S dyy 77 -0.681345 2 S dzz 112 0.675927 3 S dyy 114 -0.675927 3 S dzz 81 -0.436576 2 S dyy 83 0.436576 2 S dzz 118 -0.433209 3 S dyy 120 0.433209 3 S dzz 34 0.122895 1 Pt dyy 36 -0.122895 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.972393D+00 MO Center= 3.3D-03, 2.4D-02, 2.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.942381 2 S dxz 111 0.943951 3 S dxz 73 0.906905 2 S dxy 110 -0.908417 3 S dxy 39 -0.812528 1 Pt fxxz 38 0.781941 1 Pt fxxy 80 0.691495 2 S dxz 117 -0.692848 3 S dxz 79 -0.665464 2 S dxy 116 0.666766 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.975569D+00 MO Center= 3.4D-03, 2.2D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.939043 2 S dxy 110 -0.940657 3 S dxy 74 0.903693 2 S dxz 111 -0.905246 3 S dxz 38 0.794697 1 Pt fxxy 39 0.764780 1 Pt fxxz 79 -0.692944 2 S dxy 116 0.694337 3 S dxy 80 -0.666858 2 S dxz 117 0.668198 3 S dxz Vector 95 Occ=0.000000D+00 E= 2.042921D+00 MO Center= -3.3D-03, 2.6D-02, 2.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.994841 2 S dxz 111 -0.993360 3 S dxz 73 0.957382 2 S dxy 110 0.955957 3 S dxy 80 0.860177 2 S dxz 117 0.859102 3 S dxz 79 -0.827789 2 S dxy 116 -0.826754 3 S dxy 33 0.677299 1 Pt dxz 32 -0.651796 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.044349D+00 MO Center= -3.4D-03, 2.5D-02, 2.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.994116 2 S dxy 110 0.992589 3 S dxy 74 0.956685 2 S dxz 111 0.955215 3 S dxz 79 -0.860978 2 S dxy 116 -0.859860 3 S dxy 80 -0.828559 2 S dxz 117 -0.827483 3 S dxz 32 -0.680524 1 Pt dxy 33 -0.654900 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.161009D+00 MO Center= -8.0D-05, -9.7D-03, -9.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.323949 1 Pt pz 14 3.198801 1 Pt py 46 1.996199 1 Pt fzzz 44 1.965205 1 Pt fyyz 43 -1.922281 1 Pt fyyy 45 -1.887497 1 Pt fyzz 39 1.765106 1 Pt fxxz 38 -1.698650 1 Pt fxxy 12 0.681520 1 Pt pz 11 -0.655861 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.184341D+00 MO Center= -5.2D-05, -1.8D-02, -1.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.317143 1 Pt py 15 3.192254 1 Pt pz 43 -1.987954 1 Pt fyyy 45 -1.992069 1 Pt fyzz 44 -1.917562 1 Pt fyyz 46 -1.912944 1 Pt fzzz 38 -1.761035 1 Pt fxxy 39 -1.694733 1 Pt fxxz 11 -0.678610 1 Pt py 12 -0.653061 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.198654D+00 MO Center= 8.5D-05, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.459586 1 Pt px 16 2.119695 1 Pt px 52 1.753489 2 S s 89 -1.753770 3 S s 59 1.153181 2 S s 96 -1.153003 3 S s 40 -1.006290 1 Pt fxyy 42 -1.006337 1 Pt fxzz 66 0.912729 2 S px 103 0.913091 3 S px Vector 100 Occ=0.000000D+00 E= 2.387395D+00 MO Center= -2.7D-04, 6.7D-03, 6.4D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 9.783924 1 Pt s 4 -5.105637 1 Pt s 52 -3.181073 2 S s 89 -3.180454 3 S s 28 -2.622895 1 Pt dyy 30 -2.622788 1 Pt dzz 66 -2.291331 2 S px 103 2.290908 3 S px 6 2.073078 1 Pt s 31 1.693815 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.516378D+00 MO Center= 4.1D-04, -9.4D-03, -9.0D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.468501 1 Pt px 40 -4.098455 1 Pt fxyy 42 -4.097800 1 Pt fxzz 37 -3.023926 1 Pt fxxx 10 -1.893179 1 Pt px 16 -0.761798 1 Pt px 66 0.702276 2 S px 103 0.702483 3 S px 59 -0.682620 2 S s 96 0.682505 3 S s Vector 102 Occ=0.000000D+00 E= 2.538721D+00 MO Center= -4.4D-04, -3.1D-03, -3.0D-03, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 17.932291 1 Pt s 25 -6.554036 1 Pt dxx 28 -5.851090 1 Pt dyy 30 -5.850753 1 Pt dzz 3 -4.475118 1 Pt s 31 -3.072286 1 Pt dxx 6 2.439096 1 Pt s 34 -2.333061 1 Pt dyy 36 -2.333165 1 Pt dzz 4 -0.872854 1 Pt s Vector 103 Occ=0.000000D+00 E= 3.598017D+00 MO Center= 5.8D-03, 2.6D-02, 2.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.314310 1 Pt s 6 6.519468 1 Pt s 51 5.526655 2 S s 88 5.540641 3 S s 52 5.282426 2 S s 89 5.298177 3 S s 4 -4.652026 1 Pt s 28 -2.848719 1 Pt dyy 30 -2.848721 1 Pt dzz 31 -2.626112 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.632622D+00 MO Center= -5.7D-03, 2.4D-02, 2.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 6.094376 2 S s 89 -6.080506 3 S s 51 5.376332 2 S s 88 -5.361964 3 S s 81 -2.658060 2 S dyy 83 -2.658042 2 S dzz 118 2.651627 3 S dyy 120 2.651610 3 S dzz 16 2.538322 1 Pt px 78 -2.540707 2 S dxx Vector 105 Occ=0.000000D+00 E= 1.198622D+01 MO Center= 9.1D-03, 2.7D-02, 2.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.633368 2 S s 88 3.648194 3 S s 5 2.760200 1 Pt s 6 2.667330 1 Pt s 52 2.427372 2 S s 89 2.438567 3 S s 49 -2.246358 2 S s 86 -2.255557 3 S s 112 -1.694734 3 S dyy 114 -1.694734 3 S dzz Vector 106 Occ=0.000000D+00 E= 1.202113D+01 MO Center= -9.1D-03, 2.7D-02, 2.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.632030 2 S s 88 -3.617186 3 S s 52 2.764131 2 S s 89 -2.754120 3 S s 49 -2.257708 2 S s 86 2.248516 3 S s 72 -1.723548 2 S dxx 75 -1.715292 2 S dyy 77 -1.715294 2 S dzz 109 1.716661 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313373D+01 MO Center= -1.4D-05, -1.1D-02, -1.1D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.169152 1 Pt s 3 -14.020013 1 Pt s 19 -11.337524 1 Pt dxx 22 -11.387859 1 Pt dyy 24 -11.387835 1 Pt dzz 2 -6.334707 1 Pt s 1 2.406357 1 Pt s 5 1.631764 1 Pt s 6 -1.019413 1 Pt s 25 -0.831957 1 Pt dxx Vector 108 Occ=0.000000D+00 E= 1.701245D+01 MO Center= 3.2D-02, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.705411 3 S pz 58 -0.695388 2 S pz 94 0.678835 3 S py 57 0.669190 2 S py 92 0.621672 3 S pz 55 0.612846 2 S pz 91 -0.598251 3 S py 54 -0.589758 2 S py 102 0.483345 3 S pz 65 0.476442 2 S pz Vector 109 Occ=0.000000D+00 E= 1.701269D+01 MO Center= 3.2D-02, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.704914 3 S py 57 0.694934 2 S py 95 0.678357 3 S pz 58 0.668753 2 S pz 91 -0.621223 3 S py 54 -0.612436 2 S py 92 -0.597818 3 S pz 55 -0.589362 2 S pz 101 -0.483027 3 S py 64 -0.476153 2 S py Vector 110 Occ=0.000000D+00 E= 1.702424D+01 MO Center= -3.2D-02, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.706088 2 S pz 95 0.696075 3 S pz 57 0.679487 2 S py 94 -0.669852 3 S py 55 0.621752 2 S pz 92 -0.612927 3 S pz 54 -0.598328 2 S py 91 0.589836 3 S py 65 0.486233 2 S pz 102 -0.479374 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702454D+01 MO Center= -3.2D-02, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.706020 2 S py 94 -0.696057 3 S py 58 0.679422 2 S pz 95 -0.669834 3 S pz 54 -0.621677 2 S py 91 0.612896 3 S py 55 -0.598256 2 S pz 92 0.589806 3 S pz 64 -0.486225 2 S py 101 0.479398 3 S py Vector 112 Occ=0.000000D+00 E= 1.716731D+01 MO Center= 1.6D-03, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.985471 2 S px 93 0.986181 3 S px 53 -0.857847 2 S px 90 -0.858453 3 S px 63 -0.730650 2 S px 100 -0.731232 3 S px 66 0.530505 2 S px 103 0.531091 3 S px 13 0.429604 1 Pt px 69 -0.255566 2 S px Vector 113 Occ=0.000000D+00 E= 1.742698D+01 MO Center= -1.5D-03, 2.5D-02, 2.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.133455 1 Pt s 31 1.074758 1 Pt dxx 52 -1.070185 2 S s 89 -1.070140 3 S s 56 -1.006843 2 S px 93 1.006146 3 S px 66 -0.878861 2 S px 103 0.878436 3 S px 53 0.860298 2 S px 90 -0.859691 3 S px Vector 114 Occ=0.000000D+00 E= 4.936288D+01 MO Center= -1.3D-05, -1.1D-02, -1.1D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.099880 1 Pt pz 11 2.979985 1 Pt py 9 2.353139 1 Pt pz 8 -2.262126 1 Pt py 44 2.022110 1 Pt fyyz 46 2.022045 1 Pt fzzz 39 2.004170 1 Pt fxxz 43 -1.943834 1 Pt fyyy 45 -1.943907 1 Pt fyzz 38 -1.926653 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.937414D+01 MO Center= -1.3D-05, -1.1D-02, -1.1D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.099640 1 Pt py 12 2.979754 1 Pt pz 8 -2.353183 1 Pt py 9 -2.262168 1 Pt pz 43 -2.022460 1 Pt fyyy 45 -2.022457 1 Pt fyzz 38 -2.004274 1 Pt fxxy 44 -1.944233 1 Pt fyyz 46 -1.944236 1 Pt fzzz 39 -1.926754 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.028171D+01 MO Center= -1.4D-05, -1.1D-02, -1.1D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.095924 1 Pt px 13 3.428865 1 Pt px 7 -3.274260 1 Pt px 40 -3.190833 1 Pt fxyy 42 -3.190845 1 Pt fxzz 37 -3.064615 1 Pt fxxx 16 -0.417163 1 Pt px 59 -0.352910 2 S s 96 0.352835 3 S s 52 0.241390 2 S s Vector 117 Occ=0.000000D+00 E= 7.955162D+01 MO Center= -1.3D-05, -1.1D-02, -1.1D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.437221 1 Pt s 2 -9.889660 1 Pt s 19 -9.583845 1 Pt dxx 22 -9.598226 1 Pt dyy 24 -9.598226 1 Pt dzz 3 -9.041417 1 Pt s 1 4.700594 1 Pt s 5 -1.104423 1 Pt s 6 -0.790222 1 Pt s 31 0.347640 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942343D+02 MO Center= 1.4D-02, 2.8D-02, 2.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.382462 3 S s 48 1.373977 2 S s 86 -1.230630 3 S s 49 -1.223068 2 S s 84 -1.101888 3 S s 47 -1.095126 2 S s 88 0.833412 3 S s 51 0.828326 2 S s 6 0.635213 1 Pt s 5 0.625612 1 Pt s Vector 119 Occ=0.000000D+00 E= 1.942668D+02 MO Center= -1.4D-02, 2.8D-02, 2.6D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.382749 2 S s 85 -1.374265 3 S s 49 -1.232240 2 S s 86 1.224688 3 S s 47 -1.101949 2 S s 84 1.095186 3 S s 51 0.828369 2 S s 88 -0.823256 3 S s 52 0.646981 2 S s 89 -0.643448 3 S s Vector 120 Occ=0.000000D+00 E= 2.981905D+02 MO Center= -1.3D-05, -1.1D-02, -1.1D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.707933 1 Pt s 2 -4.558266 1 Pt s 19 -3.884976 1 Pt dxx 22 -3.889867 1 Pt dyy 24 -3.889867 1 Pt dzz 3 -3.534916 1 Pt s 1 3.417687 1 Pt s 5 -0.531978 1 Pt s 6 -0.318465 1 Pt s 28 0.159651 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 7 9 8 10 5 6 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 18 20 24 overlap 1.000 1.000 1.000 1.000 0.994 0.999 0.977 0.955 0.954 0.983 alpha 21 22 23 24 25 26 27 28 29 30 beta 25 21 22 23 26 27 19 28 29 30 overlap 0.990 0.992 0.998 0.991 0.953 0.951 0.980 0.995 0.992 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 41 39 overlap 0.999 0.995 0.997 0.996 0.997 0.996 0.994 0.994 0.977 0.965 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 43 44 54 53 45 46 47 48 overlap 0.992 0.995 0.997 0.996 1.000 0.998 0.991 0.980 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 52 55 58 57 56 59 60 overlap 0.997 0.997 0.976 0.978 0.964 0.968 0.962 0.984 0.998 0.998 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.995 0.997 0.998 0.997 0.995 0.997 0.999 0.999 1.000 0.999 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 75 77 76 78 79 74 73 72 80 overlap 0.999 0.707 0.936 1.000 0.970 0.923 0.668 0.969 0.935 0.999 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 89 88 92 overlap 0.998 0.999 0.999 0.997 0.998 1.000 1.000 1.000 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 90 93 94 95 96 99 97 98 100 overlap 0.999 0.999 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7591 (Exact = 3.7500) center of mass -------------- x = -0.00000378 y = -0.00322576 z = -0.00310430 moments of inertia (a.u.) ------------------ 0.499988709388 -0.000303986794 -0.000292540542 -0.000303986794 1137.307707749730 -0.249810334180 -0.000292540542 -0.249810334180 1137.326888397899 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 -0.000555 -0.001237 -0.000819 0.001501 1 0 1 0 0.010660 -0.714906 -0.556007 1.281572 1 0 0 1 0.010146 -0.688040 -0.535129 1.233316 2 2 0 0 -20.132659 -328.262418 -260.900550 569.030309 2 1 1 0 0.000018 -0.000074 -0.000020 0.000111 2 1 0 1 0.000018 -0.000071 -0.000019 0.000107 2 0 2 0 -32.612536 -19.105362 -13.602127 0.094953 2 0 1 1 -0.589696 -0.633106 -0.047967 0.091378 2 0 0 2 -32.567261 -19.056753 -13.598445 0.087937 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt -0.000025 -0.021360 -0.020555 -0.000028 0.001423 0.001369 2 S -4.216833 0.052064 0.050103 0.029069 -0.000711 -0.000684 3 S 4.216955 0.052064 0.050103 -0.029041 -0.000712 -0.000685 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.05 | 0.72 | ---------------------------------------- | WALL | 0.06 | 0.81 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -915.42877968 0.0D+00 0.02907 0.01372 0.00000 0.00000 54.7 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 55.9 Time prior to 1st pass: 56.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4313636417 -1.08D+03 5.61D-04 2.34D-02 57.1 4.58D-04 2.50D-02 d= 0,ls=0.0,diis 2 -915.4317408244 -3.77D-04 2.73D-04 2.65D-05 58.3 9.83D-05 2.38D-05 d= 0,ls=0.0,diis 3 -915.4317864629 -4.56D-05 1.83D-04 2.34D-05 59.2 6.25D-05 2.20D-05 d= 0,ls=0.0,diis 4 -915.4318186311 -3.22D-05 1.07D-04 1.39D-05 60.2 2.91D-05 1.68D-05 d= 0,ls=0.0,diis 5 -915.4318408250 -2.22D-05 3.21D-04 7.47D-06 61.1 5.73D-05 8.62D-06 d= 0,ls=0.0,diis 6 -915.4317864493 5.44D-05 1.99D-03 6.34D-06 62.1 3.77D-04 7.15D-06 d= 0,ls=0.0,diis 7 -915.4315352904 2.51D-04 7.75D-04 1.40D-05 63.0 1.60D-04 1.94D-05 d= 0,ls=0.0,diis 8 -915.4314739047 6.14D-05 2.08D-04 1.82D-05 63.9 4.66D-05 2.82D-05 d= 0,ls=0.0,diis 9 -915.4314853648 -1.15D-05 1.89D-04 2.24D-05 64.9 4.09D-05 3.48D-05 d= 0,ls=0.0,diis 10 -915.4314731532 1.22D-05 1.05D-03 2.17D-05 65.8 2.28D-04 3.37D-05 d= 0,ls=0.0,diis 11 -915.4314189059 5.42D-05 1.24D-04 2.50D-05 66.7 2.77D-05 4.02D-05 d= 0,ls=0.0,diis 12 -915.4314237387 -4.83D-06 1.36D-04 2.46D-05 67.7 3.34D-05 3.97D-05 d= 0,ls=0.0,diis 13 -915.4314264444 -2.71D-06 6.47D-04 2.89D-05 68.7 1.48D-04 4.73D-05 d= 0,ls=0.0,diis 14 -915.4314144647 1.20D-05 2.47D-04 1.18D-05 69.7 5.61D-05 1.95D-05 d= 0,ls=0.0,diis 15 -915.4314115217 2.94D-06 4.72D-04 8.01D-06 70.6 1.03D-04 1.31D-05 d= 0,ls=0.0,diis 16 -915.4314096112 1.91D-06 1.11D-04 1.21D-06 71.6 2.89D-05 1.94D-06 d= 0,ls=0.0,diis 17 -915.4314118305 -2.22D-06 1.85D-04 8.69D-08 72.5 3.88D-05 8.57D-08 d= 0,ls=0.0,diis 18 -915.4314107612 1.07D-06 1.88D-04 1.64D-07 73.5 3.18D-05 2.33D-07 d= 0,ls=0.0,diis 19 -915.4314095315 1.23D-06 3.91D-05 1.07D-06 74.5 1.80D-05 1.91D-06 d= 0,ls=0.0,diis 20 -915.4314098701 -3.39D-07 5.42D-05 3.70D-08 75.4 9.36D-06 3.41D-08 d= 0,ls=0.0,diis 21 -915.4314100756 -2.06D-07 1.34D-04 4.74D-08 76.4 2.79D-05 5.12D-08 d= 0,ls=0.0,diis 22 -915.4314115787 -1.50D-06 5.36D-05 7.30D-08 77.3 1.12D-05 9.59D-08 d= 0,ls=0.0,diis 23 -915.4314109000 6.79D-07 3.71D-04 5.86D-08 78.3 7.78D-05 7.44D-08 d= 0,ls=0.0,diis 24 -915.4314080187 2.88D-06 8.24D-05 2.02D-08 79.3 1.65D-05 3.09D-08 d= 0,ls=0.0,diis 25 -915.4314078285 1.90D-07 4.55D-05 1.78D-09 80.5 9.49D-06 2.56D-09 d= 0,ls=0.0,diis 26 -915.4314077923 3.62D-08 9.87D-06 4.81D-10 81.4 2.07D-06 7.49D-10 Total DFT energy = -915.431407792285 One electron energy = -1623.526304152978 Coulomb energy = 606.504480992631 Exchange-Corr. energy = -62.756777881303 Nuclear repulsion energy = 164.347193249365 Numeric. integr. density = 48.999999634031 Total iterative time = 25.5s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914905D+01 MO Center= 2.3D+00, 2.8D-02, 2.7D-02, r^2= 6.9D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.654115 3 S s 84 0.410866 3 S s Vector 2 Occ=1.000000D+00 E=-8.914904D+01 MO Center= -2.3D+00, 2.8D-02, 2.7D-02, r^2= 6.9D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.654115 2 S s 47 0.410866 2 S s Vector 3 Occ=1.000000D+00 E=-8.229017D+00 MO Center= 2.2D+00, 2.8D-02, 2.7D-02, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.584881 3 S s 86 0.518789 3 S s 85 -0.318467 3 S s 84 -0.118812 3 S s 50 -0.069774 2 S s 49 -0.061937 2 S s 48 0.038025 2 S s 88 0.026888 3 S s Vector 4 Occ=1.000000D+00 E=-8.229011D+00 MO Center= -2.2D+00, 2.8D-02, 2.7D-02, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.584896 2 S s 49 0.518791 2 S s 48 -0.318468 2 S s 47 -0.118812 2 S s 87 0.069900 3 S s 86 0.061953 3 S s 85 -0.038027 3 S s 51 0.026914 2 S s Vector 5 Occ=1.000000D+00 E=-6.195948D+00 MO Center= 2.3D+00, 2.8D-02, 2.7D-02, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.508598 3 S pz 94 0.489428 3 S py 92 -0.272351 3 S pz 91 0.262086 3 S py 102 -0.042762 3 S pz 101 0.041150 3 S py 58 0.028176 2 S pz 57 -0.027112 2 S py Vector 6 Occ=1.000000D+00 E=-6.195941D+00 MO Center= -2.3D+00, 2.8D-02, 2.7D-02, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.508603 2 S pz 57 0.489424 2 S py 55 -0.272354 2 S pz 54 0.262084 2 S py 65 -0.042760 2 S pz 64 0.041148 2 S py 95 -0.028152 3 S pz 94 0.027150 3 S py Vector 7 Occ=1.000000D+00 E=-6.195941D+00 MO Center= 2.3D+00, 2.8D-02, 2.7D-02, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.508152 3 S py 95 0.489003 3 S pz 91 0.272113 3 S py 92 0.261858 3 S pz 101 0.042724 3 S py 102 0.041114 3 S pz 93 -0.028831 3 S px 57 -0.028532 2 S py 58 -0.027397 2 S pz Vector 8 Occ=1.000000D+00 E=-6.195934D+00 MO Center= -2.3D+00, 2.8D-02, 2.7D-02, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.508157 2 S py 58 0.488998 2 S pz 54 0.272115 2 S py 55 0.261856 2 S pz 64 0.042723 2 S py 65 0.041112 2 S pz 56 0.028817 2 S px 94 0.028509 3 S py 95 0.027435 3 S pz Vector 9 Occ=1.000000D+00 E=-6.182420D+00 MO Center= 1.3D+00, 2.8D-02, 2.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.623894 3 S px 90 0.334052 3 S px 56 -0.331245 2 S px 53 -0.177393 2 S px 100 0.053051 3 S px 63 -0.028485 2 S px Vector 10 Occ=1.000000D+00 E=-6.182410D+00 MO Center= -1.3D+00, 2.8D-02, 2.7D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.623975 2 S px 53 0.334045 2 S px 93 0.331396 3 S px 90 0.177379 3 S px 63 0.052587 2 S px 100 0.027610 3 S px Vector 11 Occ=1.000000D+00 E=-4.209079D+00 MO Center= -3.4D-06, -1.3D-02, -1.2D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032608 1 Pt s 2 -0.902015 1 Pt s 4 0.308120 1 Pt s 1 0.305187 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.460777D+00 MO Center= -3.9D-06, -1.3D-02, -1.2D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489108 1 Pt px 7 0.457521 1 Pt px 13 0.122980 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.438257D+00 MO Center= -3.3D-06, -1.3D-02, -1.2D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355365 1 Pt py 12 0.341992 1 Pt pz 8 0.331173 1 Pt py 9 0.318711 1 Pt pz 14 0.086153 1 Pt py 15 0.082911 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.438007D+00 MO Center= -3.3D-06, -1.3D-02, -1.2D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355340 1 Pt pz 11 -0.341968 1 Pt py 9 0.331160 1 Pt pz 8 -0.318698 1 Pt py 15 0.086185 1 Pt pz 14 -0.082941 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.832568D-01 MO Center= 2.3D-04, 2.3D-02, 2.2D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.504732 2 S s 88 0.504783 3 S s 50 -0.255069 2 S s 87 -0.255094 3 S s 52 0.204034 2 S s 89 0.204050 3 S s 49 -0.154794 2 S s 86 -0.154810 3 S s 3 -0.135060 1 Pt s 25 0.101576 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.638134D-01 MO Center= -1.5D-04, 2.7D-02, 2.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530337 2 S s 88 -0.530295 3 S s 50 -0.265918 2 S s 87 0.265896 3 S s 52 0.199338 2 S s 89 -0.199313 3 S s 49 -0.161539 2 S s 86 0.161525 3 S s 10 0.077342 1 Pt px 48 0.075025 2 S s Vector 17 Occ=1.000000D+00 E=-6.464150D-01 MO Center= -4.5D-05, 1.5D-02, 1.4D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.372580 1 Pt dxx 66 0.306615 2 S px 103 -0.306607 3 S px 25 0.246946 1 Pt dxx 3 -0.222176 1 Pt s 22 -0.200666 1 Pt dyy 24 -0.200689 1 Pt dzz 51 -0.159421 2 S s 88 -0.159411 3 S s 63 0.152834 2 S px Vector 18 Occ=1.000000D+00 E=-6.143730D-01 MO Center= -3.8D-05, 3.2D-03, 3.1D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.585628 1 Pt dxy 21 0.563586 1 Pt dxz 26 0.305630 1 Pt dxy 27 0.294126 1 Pt dxz 67 -0.211173 2 S py 104 0.211164 3 S py 68 -0.203225 2 S pz 105 0.203216 3 S pz 64 -0.102133 2 S py 101 0.102128 3 S py Vector 19 Occ=1.000000D+00 E=-6.141535D-01 MO Center= -3.6D-05, 5.4D-03, 5.2D-03, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.584740 1 Pt dxz 20 0.562732 1 Pt dxy 27 -0.305319 1 Pt dxz 26 0.293827 1 Pt dxy 68 0.212289 2 S pz 105 -0.212281 3 S pz 67 -0.204299 2 S py 104 0.204291 3 S py 65 0.102678 2 S pz 102 -0.102674 3 S pz Vector 20 Occ=1.000000D+00 E=-5.604644D-01 MO Center= 2.6D-04, 3.8D-02, 3.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.323217 2 S pz 105 -0.323253 3 S pz 67 0.311089 2 S py 104 0.311123 3 S py 65 -0.155200 2 S pz 102 -0.155218 3 S pz 64 0.149377 2 S py 101 0.149394 3 S py 71 -0.125532 2 S pz 108 -0.125547 3 S pz Vector 21 Occ=1.000000D+00 E=-5.603654D-01 MO Center= 2.6D-04, 3.2D-02, 3.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324875 2 S py 104 0.324911 3 S py 68 0.312684 2 S pz 105 0.312719 3 S pz 64 0.156028 2 S py 101 0.156046 3 S py 65 0.150173 2 S pz 102 0.150190 3 S pz 70 0.126099 2 S py 107 0.126114 3 S py Vector 22 Occ=1.000000D+00 E=-5.475467D-01 MO Center= 3.0D-06, -2.5D-02, -2.4D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.602295 1 Pt dyy 24 -0.602295 1 Pt dzz 28 0.295471 1 Pt dyy 30 -0.295471 1 Pt dzz 34 0.098210 1 Pt dyy 36 -0.098210 1 Pt dzz 23 -0.046209 1 Pt dyz 68 0.038054 2 S pz 105 0.038062 3 S pz 67 -0.036624 2 S py Vector 23 Occ=1.000000D+00 E=-5.391216D-01 MO Center= 1.8D-04, 3.3D-02, 3.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.443941 2 S px 103 0.443965 3 S px 63 0.209484 2 S px 100 0.209498 3 S px 69 0.164867 2 S px 106 0.164869 3 S px 10 0.155485 1 Pt px 16 -0.156184 1 Pt px 56 -0.144576 2 S px 93 -0.144585 3 S px Vector 24 Occ=1.000000D+00 E=-4.929302D-01 MO Center= -8.8D-05, -1.3D-02, -1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.530060 1 Pt s 19 -0.490802 1 Pt dxx 3 -0.402927 1 Pt s 25 -0.247259 1 Pt dxx 2 0.237265 1 Pt s 22 0.229798 1 Pt dyy 24 0.230062 1 Pt dzz 6 0.210845 1 Pt s 28 0.133212 1 Pt dyy 30 0.133342 1 Pt dzz Vector 25 Occ=1.000000D+00 E=-4.920749D-01 MO Center= -1.7D-04, 1.1D-02, 1.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.640455 1 Pt dxz 20 0.616216 1 Pt dxy 27 -0.315823 1 Pt dxz 26 0.303871 1 Pt dxy 68 -0.257615 2 S pz 105 0.257577 3 S pz 67 0.247866 2 S py 104 -0.247829 3 S py 65 -0.125875 2 S pz 102 0.125858 3 S pz Vector 26 Occ=1.000000D+00 E=-4.920507D-01 MO Center= -1.7D-04, 3.6D-04, 3.5D-04, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.639520 1 Pt dxy 21 0.615316 1 Pt dxz 26 0.315440 1 Pt dxy 27 0.303502 1 Pt dxz 67 0.256344 2 S py 104 -0.256293 3 S py 68 0.246642 2 S pz 105 -0.246593 3 S pz 64 0.125274 2 S py 101 -0.125249 3 S py Vector 27 Occ=0.000000D+00 E=-4.217902D-01 MO Center= -3.0D-06, -1.5D-02, -1.4D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.171307 1 Pt dyz 29 0.599561 1 Pt dyz 35 0.262519 1 Pt dyz 82 0.029204 2 S dyz 119 0.029201 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.125834D-01 MO Center= 6.5D-05, -7.2D-02, -6.9D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.268657 1 Pt s 5 0.710905 1 Pt s 69 -0.345161 2 S px 106 0.345161 3 S px 19 0.341476 1 Pt dxx 3 -0.327491 1 Pt s 66 -0.307395 2 S px 103 0.307393 3 S px 52 -0.271992 2 S s 89 -0.272009 3 S s Vector 29 Occ=0.000000D+00 E=-1.810542D-01 MO Center= 9.7D-06, -1.3D-02, -1.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.756253 1 Pt pz 17 0.727718 1 Pt py 15 -0.236632 1 Pt pz 14 0.227703 1 Pt py 12 0.200455 1 Pt pz 11 -0.192891 1 Pt py 71 0.121757 2 S pz 108 0.121750 3 S pz 80 -0.120971 2 S dxz 117 0.120969 3 S dxz Vector 30 Occ=0.000000D+00 E=-1.807611D-01 MO Center= 1.1D-05, 7.9D-02, 7.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.753196 1 Pt py 18 0.724774 1 Pt pz 6 0.290627 1 Pt s 14 0.234611 1 Pt py 15 0.225758 1 Pt pz 11 -0.198952 1 Pt py 12 -0.191445 1 Pt pz 70 -0.121687 2 S py 107 -0.121680 3 S py 79 0.119094 2 S dxy Vector 31 Occ=0.000000D+00 E=-1.203380D-01 MO Center= 2.1D-04, -1.2D-02, -1.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.565283 2 S s 96 -1.565443 3 S s 16 0.606750 1 Pt px 69 0.339063 2 S px 106 0.339129 3 S px 51 -0.308252 2 S s 88 0.308257 3 S s 52 -0.212328 2 S s 89 0.212348 3 S s 50 0.097751 2 S s Vector 32 Occ=0.000000D+00 E=-1.112704D-01 MO Center= -1.8D-04, 1.4D-02, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.567795 2 S s 96 1.567643 3 S s 31 -0.715333 1 Pt dxx 6 -0.686880 1 Pt s 4 -0.597932 1 Pt s 69 0.523120 2 S px 106 -0.523073 3 S px 34 -0.469526 1 Pt dyy 36 -0.469524 1 Pt dzz 3 0.405092 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.241369D-02 MO Center= 3.2D-04, -9.5D-03, -9.3D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.806003 2 S py 98 0.806077 3 S py 62 0.778956 2 S pz 99 0.779026 3 S pz 17 -0.599257 1 Pt py 18 -0.579135 1 Pt pz 6 -0.408540 1 Pt s 70 -0.184066 2 S py 107 -0.184088 3 S py 71 -0.177895 2 S pz Vector 34 Occ=0.000000D+00 E=-7.231573D-02 MO Center= 3.2D-04, 4.7D-02, 4.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.812878 2 S pz 99 -0.812954 3 S pz 61 0.785542 2 S py 98 0.785616 3 S py 18 0.601485 1 Pt pz 17 -0.581269 1 Pt py 71 0.186473 2 S pz 108 0.186495 3 S pz 70 -0.180198 2 S py 107 -0.180218 3 S py Vector 35 Occ=0.000000D+00 E=-6.392385D-02 MO Center= 6.7D-04, 1.2D-01, 1.1D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.486886 1 Pt s 60 -1.394752 2 S px 97 1.395037 3 S px 69 0.438330 2 S px 106 -0.438311 3 S px 59 -0.427701 2 S s 96 -0.427969 3 S s 52 0.341633 2 S s 89 0.341602 3 S s 66 0.163032 2 S px Vector 36 Occ=0.000000D+00 E=-6.218352D-02 MO Center= -2.9D-04, 5.1D-02, 4.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.792160 2 S py 98 -0.792067 3 S py 62 0.765654 2 S pz 99 -0.765565 3 S pz 70 -0.220155 2 S py 107 0.220129 3 S py 71 -0.212796 2 S pz 108 0.212771 3 S pz 60 -0.132487 2 S px 97 -0.132342 3 S px Vector 37 Occ=0.000000D+00 E=-6.207740D-02 MO Center= -2.6D-04, 2.9D-02, 2.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.794065 2 S pz 99 0.793975 3 S pz 61 0.767472 2 S py 98 -0.767387 3 S py 71 0.221700 2 S pz 108 -0.221675 3 S pz 70 -0.214267 2 S py 107 0.214244 3 S py 68 0.115577 2 S pz 105 -0.115572 3 S pz Vector 38 Occ=0.000000D+00 E=-5.350392D-02 MO Center= -5.8D-04, 7.0D-02, 6.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.984550 2 S s 96 -1.984344 3 S s 60 1.746894 2 S px 97 1.746584 3 S px 16 1.707086 1 Pt px 52 0.229422 2 S s 89 -0.229503 3 S s 78 -0.204514 2 S dxx 115 0.204519 3 S dxx 69 0.174137 2 S px Vector 39 Occ=0.000000D+00 E= 2.627614D-02 MO Center= 1.6D-05, -3.9D-04, -3.8D-04, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.788546 1 Pt dyy 36 -0.788546 1 Pt dzz 81 0.271492 2 S dyy 83 -0.271492 2 S dzz 118 0.271498 3 S dyy 120 -0.271499 3 S dzz 28 -0.261654 1 Pt dyy 30 0.261654 1 Pt dzz 22 -0.208905 1 Pt dyy 24 0.208905 1 Pt dzz Vector 40 Occ=0.000000D+00 E= 3.094215D-02 MO Center= -1.1D-04, -9.9D-02, -9.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.254283 1 Pt px 59 4.737236 2 S s 96 -4.736384 3 S s 69 1.824537 2 S px 106 1.824423 3 S px 52 1.632256 2 S s 89 -1.632064 3 S s 60 0.839469 2 S px 97 0.839172 3 S px 78 -0.261766 2 S dxx Vector 41 Occ=0.000000D+00 E= 3.284982D-02 MO Center= 2.3D-05, 5.9D-04, 5.7D-04, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.541423 1 Pt dyz 82 0.567615 2 S dyz 119 0.567633 3 S dyz 29 -0.556119 1 Pt dyz 23 -0.444047 1 Pt dyz 76 0.136314 2 S dyz 113 0.136317 3 S dyz 6 -0.049012 1 Pt s 34 0.037524 1 Pt dyy Vector 42 Occ=0.000000D+00 E= 5.052717D-02 MO Center= 3.9D-05, -6.7D-02, -6.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.775124 1 Pt s 59 -6.450892 2 S s 96 -6.450947 3 S s 4 -3.418066 1 Pt s 60 -3.419509 2 S px 97 3.419458 3 S px 34 -3.126776 1 Pt dyy 36 -3.126928 1 Pt dzz 31 -2.839979 1 Pt dxx 25 -1.736878 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 6.213852D-02 MO Center= 1.0D-04, 6.4D-03, 6.1D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.391887 1 Pt dxz 32 1.339489 1 Pt dxy 71 -0.530276 2 S pz 108 0.530261 3 S pz 70 0.510313 2 S py 107 -0.510297 3 S py 27 0.404809 1 Pt dxz 26 -0.389570 1 Pt dxy 80 0.386971 2 S dxz 117 0.387022 3 S dxz Vector 44 Occ=0.000000D+00 E= 6.263738D-02 MO Center= 9.0D-05, 4.5D-02, 4.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.388447 1 Pt dxy 33 1.336178 1 Pt dxz 16 1.147646 1 Pt px 59 0.774807 2 S s 96 -0.774118 3 S s 70 0.525442 2 S py 107 -0.525418 3 S py 71 0.505663 2 S pz 108 -0.505640 3 S pz 26 -0.401282 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.115516D-01 MO Center= 1.8D-04, 2.9D-02, 2.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.542577 2 S dyy 83 -0.542577 2 S dzz 118 -0.542619 3 S dyy 120 0.542619 3 S dzz 75 0.124257 2 S dyy 77 -0.124257 2 S dzz 112 -0.124267 3 S dyy 114 0.124267 3 S dzz 40 -0.072605 1 Pt fxyy 42 0.072605 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.116453D-01 MO Center= 1.7D-04, 2.9D-02, 2.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.085263 2 S dyz 119 -1.085339 3 S dyz 76 0.248563 2 S dyz 113 -0.248581 3 S dyz 41 -0.140323 1 Pt fxyz 79 0.041220 2 S dxy 116 0.041231 3 S dxy 80 0.039670 2 S dxz 117 0.039680 3 S dxz Vector 47 Occ=0.000000D+00 E= 1.167695D-01 MO Center= 1.3D-03, -3.1D-03, -2.9D-03, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.870526 1 Pt s 52 -3.405568 2 S s 89 -3.405965 3 S s 69 -2.602825 2 S px 106 2.603472 3 S px 4 -1.803494 1 Pt s 60 1.809156 2 S px 97 -1.810472 3 S px 31 1.217856 1 Pt dxx 25 -1.108351 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.236976D-01 MO Center= -1.2D-03, 1.5D-02, 1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.750536 2 S s 96 -2.749850 3 S s 16 2.372670 1 Pt px 60 2.375445 2 S px 97 2.374506 3 S px 69 -1.184029 2 S px 106 -1.182941 3 S px 52 -0.791099 2 S s 89 0.789468 3 S s 13 -0.754051 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.289036D-01 MO Center= 4.6D-05, 1.4D-01, 1.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.235498 2 S py 107 1.235504 3 S py 71 1.200092 2 S pz 108 1.200096 3 S pz 61 -0.865977 2 S py 98 -0.865988 3 S py 62 -0.841112 2 S pz 99 -0.841121 3 S pz 5 -0.475591 1 Pt s 67 -0.410466 2 S py Vector 50 Occ=0.000000D+00 E= 1.289413D-01 MO Center= 2.8D-05, 3.1D-02, 2.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.247869 2 S pz 108 -1.247867 3 S pz 70 1.211884 2 S py 107 1.211880 3 S py 62 0.869340 2 S pz 99 0.869347 3 S pz 61 -0.844319 2 S py 98 -0.844324 3 S py 68 0.415143 2 S pz 105 0.415148 3 S pz Vector 51 Occ=0.000000D+00 E= 1.564414D-01 MO Center= 5.6D-05, 2.8D-02, 2.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.460040 2 S pz 108 1.460156 3 S pz 70 1.395690 2 S py 107 -1.395800 3 S py 62 1.161587 2 S pz 99 -1.161556 3 S pz 61 -1.110403 2 S py 98 1.110373 3 S py 68 0.461044 2 S pz 105 -0.461083 3 S pz Vector 52 Occ=0.000000D+00 E= 1.565118D-01 MO Center= 1.4D-04, 7.6D-02, 7.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.458753 2 S py 107 -1.458967 3 S py 71 1.394442 2 S pz 108 -1.394647 3 S pz 61 -1.158954 2 S py 98 1.158919 3 S py 62 -1.107849 2 S pz 99 1.107815 3 S pz 67 -0.460486 2 S py 104 0.460569 3 S py Vector 53 Occ=0.000000D+00 E= 1.607379D-01 MO Center= -1.4D-04, 1.1D-02, 1.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.902437 1 Pt s 4 -3.734512 1 Pt s 31 -3.417168 1 Pt dxx 69 1.878764 2 S px 106 -1.878473 3 S px 28 -1.789417 1 Pt dyy 30 -1.788810 1 Pt dzz 34 -1.757112 1 Pt dyy 36 -1.758943 1 Pt dzz 59 1.635092 2 S s Vector 54 Occ=0.000000D+00 E= 1.677721D-01 MO Center= -1.1D-04, -5.4D-02, -5.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.806776 1 Pt pz 17 0.776395 1 Pt py 80 0.639268 2 S dxz 117 -0.639258 3 S dxz 79 -0.615194 2 S dxy 116 0.615184 3 S dxy 15 0.492077 1 Pt pz 14 -0.473546 1 Pt py 71 0.443992 2 S pz 108 0.443594 3 S pz Vector 55 Occ=0.000000D+00 E= 1.688869D-01 MO Center= -6.1D-05, -2.5D-02, -2.4D-02, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.379786 1 Pt s 4 -1.552498 1 Pt s 6 1.199141 1 Pt s 31 -1.073578 1 Pt dxx 52 -0.834591 2 S s 89 -0.834660 3 S s 34 -0.827207 1 Pt dyy 36 -0.818828 1 Pt dzz 17 0.742490 1 Pt py 28 -0.735169 1 Pt dyy Vector 56 Occ=0.000000D+00 E= 1.784833D-01 MO Center= -1.4D-04, 8.9D-02, 8.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.644522 1 Pt dyy 36 -0.644527 1 Pt dzz 81 -0.463208 2 S dyy 83 0.463210 2 S dzz 118 -0.463156 3 S dyy 120 0.463158 3 S dzz 18 -0.204415 1 Pt pz 17 0.196727 1 Pt py 28 -0.175750 1 Pt dyy 30 0.175745 1 Pt dzz Vector 57 Occ=0.000000D+00 E= 1.810060D-01 MO Center= -1.3D-04, 7.8D-02, 7.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.343503 1 Pt dyz 82 -0.921651 2 S dyz 119 -0.921550 3 S dyz 29 -0.391260 1 Pt dyz 23 -0.259044 1 Pt dyz 76 -0.217507 2 S dyz 113 -0.217486 3 S dyz 6 0.195726 1 Pt s 5 0.174381 1 Pt s 17 0.170084 1 Pt py Vector 58 Occ=0.000000D+00 E= 1.858774D-01 MO Center= 5.7D-05, 4.8D-02, 4.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.276354 1 Pt px 69 1.922460 2 S px 106 1.922384 3 S px 59 1.838823 2 S s 96 -1.838749 3 S s 52 -0.732625 2 S s 89 0.732995 3 S s 66 -0.545634 2 S px 103 -0.545667 3 S px 78 0.539965 2 S dxx Vector 59 Occ=0.000000D+00 E= 3.532503D-01 MO Center= 2.1D-02, -5.0D-02, -4.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 22.327578 1 Pt s 5 8.524486 1 Pt s 4 -7.947896 1 Pt s 34 -6.207040 1 Pt dyy 36 -6.207137 1 Pt dzz 59 -5.708688 2 S s 96 -5.587532 3 S s 31 -5.117834 1 Pt dxx 89 3.990587 3 S s 25 -3.788844 1 Pt dxx Vector 60 Occ=0.000000D+00 E= 3.534199D-01 MO Center= -2.1D-02, -9.5D-02, -9.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 9.434036 1 Pt px 52 8.182876 2 S s 89 -8.064220 3 S s 96 -4.054228 3 S s 59 3.882315 2 S s 69 2.848015 2 S px 106 2.813116 3 S px 51 -2.183156 2 S s 88 2.146386 3 S s 81 -1.357435 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.796386D-01 MO Center= 2.1D-04, -5.8D-03, -5.6D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.017254 1 Pt pz 14 1.941244 1 Pt py 12 0.841046 1 Pt pz 11 -0.809355 1 Pt py 18 0.720820 1 Pt pz 17 -0.693659 1 Pt py 39 0.471346 1 Pt fxxz 62 -0.473213 2 S pz 99 -0.473397 3 S pz 38 -0.453586 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.805963D-01 MO Center= 1.9D-04, -5.3D-02, -5.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.961303 1 Pt s 5 2.659936 1 Pt s 4 -2.223959 1 Pt s 14 -1.954165 1 Pt py 15 -1.880528 1 Pt pz 34 -1.670943 1 Pt dyy 36 -1.670703 1 Pt dzz 59 -1.486265 2 S s 96 -1.485540 3 S s 31 -1.221833 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.066517D-01 MO Center= -1.9D-04, -7.2D-04, -6.9D-04, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.231838 1 Pt dxz 32 2.147777 1 Pt dxy 71 -0.991614 2 S pz 108 0.991409 3 S pz 70 0.954266 2 S py 107 -0.954069 3 S py 80 -0.824735 2 S dxz 117 -0.824611 3 S dxz 79 0.793672 2 S dxy 116 0.793552 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.081122D-01 MO Center= -1.6D-04, 6.4D-02, 6.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.237795 1 Pt dxy 33 2.153509 1 Pt dxz 16 1.735264 1 Pt px 52 1.364354 2 S s 89 -1.364562 3 S s 70 0.971855 2 S py 107 -0.971675 3 S py 71 0.935250 2 S pz 108 -0.935076 3 S pz 79 0.816090 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.392457D-01 MO Center= 3.5D-05, 4.4D-02, 4.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.213315 1 Pt s 4 -3.956459 1 Pt s 6 3.425460 1 Pt s 31 -3.152208 1 Pt dxx 28 -1.795847 1 Pt dyy 30 -1.795840 1 Pt dzz 34 -1.550667 1 Pt dyy 36 -1.550736 1 Pt dzz 25 -1.330965 1 Pt dxx 69 -0.785072 2 S px Vector 66 Occ=0.000000D+00 E= 5.413669D-01 MO Center= 1.9D-04, -1.9D-02, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.345138 2 S s 89 -9.345098 3 S s 31 8.838106 1 Pt dxx 5 4.044677 1 Pt s 6 -3.380678 1 Pt s 69 -3.309058 2 S px 106 3.309212 3 S px 60 1.583164 2 S px 97 -1.583372 3 S px 51 1.553859 2 S s Vector 67 Occ=0.000000D+00 E= 7.318729D-01 MO Center= -1.1D-04, -5.9D-03, -5.7D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.721500 1 Pt px 52 3.219120 2 S s 89 -3.218356 3 S s 69 1.617252 2 S px 106 1.616974 3 S px 10 -1.392783 1 Pt px 16 1.324585 1 Pt px 51 -1.066241 2 S s 88 1.066171 3 S s 37 -0.898839 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.216806D-01 MO Center= -3.3D-05, -1.2D-02, -1.2D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.581407 1 Pt s 4 -23.269620 1 Pt s 6 15.103802 1 Pt s 25 -12.317038 1 Pt dxx 28 -11.912688 1 Pt dyy 30 -11.912677 1 Pt dzz 31 -9.605164 1 Pt dxx 34 -8.367374 1 Pt dyy 36 -8.367388 1 Pt dzz 3 4.512171 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.101650D+00 MO Center= -3.1D-06, -1.2D-02, -1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443163 1 Pt dyy 30 -1.443162 1 Pt dzz 22 -0.948363 1 Pt dyy 24 0.948363 1 Pt dzz 34 -0.690633 1 Pt dyy 36 0.690634 1 Pt dzz 29 -0.110724 1 Pt dyz 23 0.072762 1 Pt dyz 35 0.052988 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.121184D+00 MO Center= -3.1D-06, -1.2D-02, -1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.874055 1 Pt dyz 23 -1.913794 1 Pt dyz 35 -1.366068 1 Pt dyz 28 0.059994 1 Pt dyy 30 -0.050260 1 Pt dzz 22 -0.037479 1 Pt dyy 24 0.035938 1 Pt dzz 82 0.031570 2 S dyz 119 0.031574 3 S dyz 36 0.029583 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.143510D+00 MO Center= 2.5D-04, 9.4D-03, 9.0D-03, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.048406 1 Pt dxy 27 1.971270 1 Pt dxz 52 1.719987 2 S s 89 -1.720769 3 S s 20 -1.288327 1 Pt dxy 21 -1.239813 1 Pt dxz 32 -1.236030 1 Pt dxy 33 -1.189485 1 Pt dxz 16 0.862165 1 Pt px 81 -0.578996 2 S dyy Vector 72 Occ=0.000000D+00 E= 1.144144D+00 MO Center= 2.1D-04, 1.7D-03, 1.6D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.122497 1 Pt dxz 26 2.042571 1 Pt dxy 21 1.331311 1 Pt dxz 33 1.294858 1 Pt dxz 20 -1.281178 1 Pt dxy 32 -1.246097 1 Pt dxy 68 0.249768 2 S pz 105 -0.249963 3 S pz 65 -0.239570 2 S pz 67 -0.240362 2 S py Vector 73 Occ=0.000000D+00 E= 1.155346D+00 MO Center= 4.6D-04, 7.8D-03, 7.5D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 6.243598 2 S s 89 -6.245679 3 S s 16 3.970365 1 Pt px 81 -1.933545 2 S dyy 83 -1.933545 2 S dzz 118 1.934303 3 S dyy 120 1.934303 3 S dzz 78 -1.763867 2 S dxx 115 1.764519 3 S dxx 59 1.353063 2 S s Vector 74 Occ=0.000000D+00 E= 1.163252D+00 MO Center= -2.7D-04, 2.4D-02, 2.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.505136 1 Pt fxxy 39 1.448472 1 Pt fxxz 5 -1.083804 1 Pt s 4 0.806828 1 Pt s 6 -0.770042 1 Pt s 52 -0.760334 2 S s 89 -0.759152 3 S s 31 0.601051 1 Pt dxx 67 0.411922 2 S py 104 0.411798 3 S py Vector 75 Occ=0.000000D+00 E= 1.163351D+00 MO Center= -2.6D-04, -6.7D-04, -6.5D-04, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.509464 1 Pt fxxz 38 1.452636 1 Pt fxxy 68 -0.414557 2 S pz 105 -0.414423 3 S pz 65 0.403529 2 S pz 102 0.403392 3 S pz 43 -0.399074 1 Pt fyyy 46 0.399306 1 Pt fzzz 67 0.398950 2 S py 104 0.398821 3 S py Vector 76 Occ=0.000000D+00 E= 1.166854D+00 MO Center= -6.7D-06, -2.5D-02, -2.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.920953 1 Pt fxyy 42 -1.920954 1 Pt fxzz 41 -0.147380 1 Pt fxyz 27 0.135504 1 Pt dxz 26 -0.130420 1 Pt dxy 33 -0.107734 1 Pt dxz 32 0.103690 1 Pt dxy 21 -0.080374 1 Pt dxz 20 0.077358 1 Pt dxy 75 0.064454 2 S dyy Vector 77 Occ=0.000000D+00 E= 1.185427D+00 MO Center= -6.8D-06, -2.0D-02, -1.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.844142 1 Pt fxyz 76 0.132330 2 S dyz 113 -0.132314 3 S dyz 26 -0.091200 1 Pt dxy 27 -0.087776 1 Pt dxz 32 0.080576 1 Pt dxy 33 0.077550 1 Pt dxz 42 -0.077357 1 Pt fxzz 40 0.070108 1 Pt fxyy 52 0.053157 2 S s Vector 78 Occ=0.000000D+00 E= 1.201653D+00 MO Center= -6.5D-06, -1.2D-02, -1.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.775713 1 Pt fyzz 44 -1.586502 1 Pt fyyz 43 -0.548296 1 Pt fyyy 46 0.483541 1 Pt fzzz 39 0.273404 1 Pt fxxz 38 -0.263230 1 Pt fxxy 68 0.087452 2 S pz 105 0.087443 3 S pz 65 -0.084051 2 S pz 67 -0.084198 2 S py Vector 79 Occ=0.000000D+00 E= 1.201697D+00 MO Center= -7.3D-06, -8.6D-03, -8.3D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.774707 1 Pt fyyz 45 1.585486 1 Pt fyzz 46 -0.549035 1 Pt fzzz 5 0.515097 1 Pt s 43 -0.484318 1 Pt fyyy 6 0.441510 1 Pt s 4 -0.369863 1 Pt s 52 0.304203 2 S s 89 0.304073 3 S s 38 -0.269162 1 Pt fxxy Vector 80 Occ=0.000000D+00 E= 1.224429D+00 MO Center= -5.9D-04, -2.7D-02, -2.6D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 13.748878 1 Pt s 6 13.256596 1 Pt s 4 -9.734580 1 Pt s 52 7.329895 2 S s 89 7.326743 3 S s 25 -5.295695 1 Pt dxx 31 -4.910802 1 Pt dxx 34 -4.760455 1 Pt dyy 36 -4.760517 1 Pt dzz 28 -4.358850 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.333875D+00 MO Center= 3.2D-04, 2.7D-02, 2.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.769227 2 S s 89 -5.770611 3 S s 16 2.241315 1 Pt px 78 -1.914622 2 S dxx 115 1.914960 3 S dxx 81 -1.861327 2 S dyy 83 -1.861321 2 S dzz 118 1.861682 3 S dyy 120 1.861677 3 S dzz 37 -0.763296 1 Pt fxxx Vector 82 Occ=0.000000D+00 E= 1.418454D+00 MO Center= 1.0D-03, 2.6D-02, 2.5D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.996606 2 S pz 105 0.997050 3 S pz 67 0.958938 2 S py 104 -0.959366 3 S py 65 0.881170 2 S pz 102 -0.881565 3 S pz 64 -0.847865 2 S py 101 0.848246 3 S py 71 0.840494 2 S pz 108 -0.840810 3 S pz Vector 83 Occ=0.000000D+00 E= 1.418665D+00 MO Center= 1.0D-03, 2.1D-02, 2.0D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.995838 2 S py 104 -0.996289 3 S py 68 0.958200 2 S pz 105 -0.958634 3 S pz 64 -0.880356 2 S py 101 0.880757 3 S py 65 -0.847082 2 S pz 102 0.847468 3 S pz 70 -0.839531 2 S py 107 0.839853 3 S py Vector 84 Occ=0.000000D+00 E= 1.442471D+00 MO Center= -9.5D-04, 2.3D-02, 2.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.920351 2 S py 104 -0.919868 3 S py 38 0.887793 1 Pt fxxy 68 -0.885793 2 S pz 105 -0.885329 3 S pz 39 0.854458 1 Pt fxxz 64 0.810837 2 S py 101 0.810415 3 S py 65 0.780391 2 S pz 102 0.779986 3 S pz Vector 85 Occ=0.000000D+00 E= 1.442711D+00 MO Center= -9.3D-04, 2.2D-02, 2.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.919531 2 S pz 105 0.919055 3 S pz 39 -0.890428 1 Pt fxxz 67 -0.885004 2 S py 104 -0.884546 3 S py 38 0.856993 1 Pt fxxy 65 -0.810118 2 S pz 102 -0.809702 3 S pz 64 0.779699 2 S py 101 0.779299 3 S py Vector 86 Occ=0.000000D+00 E= 1.559873D+00 MO Center= -1.8D-04, 2.9D-04, 2.8D-04, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.370533 1 Pt s 4 -11.289782 1 Pt s 31 -8.213349 1 Pt dxx 6 7.809406 1 Pt s 52 6.752236 2 S s 89 6.751737 3 S s 28 -6.389489 1 Pt dyy 30 -6.389511 1 Pt dzz 25 -3.770321 1 Pt dxx 34 -3.615574 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.734273D+00 MO Center= 5.2D-04, 1.7D-02, 1.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.001694 2 S s 89 -3.002071 3 S s 16 1.440262 1 Pt px 69 1.386659 2 S px 106 1.386944 3 S px 66 -1.335800 2 S px 103 -1.336140 3 S px 81 -1.020491 2 S dyy 83 -1.020526 2 S dzz 118 1.020673 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.817652D+00 MO Center= 1.4D-03, 2.9D-02, 2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.673478 2 S dyy 77 -0.673478 2 S dzz 112 -0.673878 3 S dyy 114 0.673878 3 S dzz 81 -0.423572 2 S dyy 83 0.423572 2 S dzz 118 0.423829 3 S dyy 120 -0.423829 3 S dzz 40 -0.216179 1 Pt fxyy 42 0.216179 1 Pt fxzz Vector 89 Occ=0.000000D+00 E= 1.817789D+00 MO Center= 1.4D-03, 2.9D-02, 2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.346620 2 S dyz 113 -1.347429 3 S dyz 82 -0.847089 2 S dyz 119 0.847610 3 S dyz 41 -0.442770 1 Pt fxyz 73 0.032221 2 S dxy 110 0.032238 3 S dxy 74 0.031010 2 S dxz 111 0.031026 3 S dxz 77 -0.026505 2 S dzz Vector 90 Occ=0.000000D+00 E= 1.830883D+00 MO Center= -1.3D-03, 2.7D-02, 2.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677678 2 S dyy 77 -0.677678 2 S dzz 112 0.677281 3 S dyy 114 -0.677281 3 S dzz 81 -0.437971 2 S dyy 83 0.437970 2 S dzz 118 -0.437720 3 S dyy 120 0.437720 3 S dzz 34 0.125070 1 Pt dyy 36 -0.125070 1 Pt dzz Vector 91 Occ=0.000000D+00 E= 1.830888D+00 MO Center= -1.3D-03, 2.7D-02, 2.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.355329 2 S dyz 113 1.354526 3 S dyz 82 -0.875950 2 S dyz 119 -0.875442 3 S dyz 35 0.250665 1 Pt dyz 29 -0.110421 1 Pt dyz 23 0.035318 1 Pt dyz 75 0.026471 2 S dyy 112 0.026456 3 S dyy 77 -0.025176 2 S dzz Vector 92 Occ=0.000000D+00 E= 1.837476D+00 MO Center= -4.1D-04, 2.2D-02, 2.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.157786 1 Pt s 4 -5.601938 1 Pt s 28 -3.871948 1 Pt dyy 30 -3.872034 1 Pt dzz 6 3.174592 1 Pt s 34 -1.991051 1 Pt dyy 36 -1.991004 1 Pt dzz 31 -1.824310 1 Pt dxx 25 -1.709984 1 Pt dxx 52 1.564553 2 S s Vector 93 Occ=0.000000D+00 E= 1.942235D+00 MO Center= 5.2D-04, 2.5D-02, 2.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.942579 2 S dxz 111 0.942806 3 S dxz 73 0.907086 2 S dxy 110 -0.907305 3 S dxy 39 -0.788486 1 Pt fxxz 38 0.758795 1 Pt fxxy 80 0.689641 2 S dxz 117 -0.689819 3 S dxz 79 -0.663673 2 S dxy 116 0.663844 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.943440D+00 MO Center= 5.2D-04, 2.3D-02, 2.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.939225 2 S dxy 110 -0.939456 3 S dxy 74 0.903859 2 S dxz 111 -0.904081 3 S dxz 38 0.781644 1 Pt fxxy 39 0.752211 1 Pt fxxz 5 0.738500 1 Pt s 79 -0.688897 2 S dxy 116 0.689077 3 S dxy 80 -0.662956 2 S dxz Vector 95 Occ=0.000000D+00 E= 2.009388D+00 MO Center= -4.6D-04, 2.7D-02, 2.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.992120 2 S dxz 111 -0.991905 3 S dxz 73 0.954751 2 S dxy 110 0.954545 3 S dxy 80 0.849309 2 S dxz 117 0.849136 3 S dxz 79 -0.817320 2 S dxy 116 -0.817153 3 S dxy 33 0.662106 1 Pt dxz 32 -0.637168 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.009604D+00 MO Center= -4.6D-04, 2.6D-02, 2.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.991413 2 S dxy 110 0.991195 3 S dxy 74 0.954071 2 S dxz 111 0.953862 3 S dxz 79 -0.849075 2 S dxy 116 -0.848899 3 S dxy 80 -0.817094 2 S dxz 117 -0.816925 3 S dxz 32 -0.666232 1 Pt dxy 33 -0.641138 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.188463D+00 MO Center= -7.1D-06, -1.1D-02, -1.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.301569 1 Pt pz 14 3.176677 1 Pt py 44 1.998107 1 Pt fyyz 46 1.982938 1 Pt fzzz 45 -1.924340 1 Pt fyzz 43 -1.907321 1 Pt fyyy 39 1.761998 1 Pt fxxz 38 -1.695344 1 Pt fxxy 12 0.671988 1 Pt pz 11 -0.646568 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.188483D+00 MO Center= -1.5D-05, -1.9D-02, -1.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.296532 1 Pt py 15 3.171828 1 Pt pz 45 -1.994437 1 Pt fyzz 43 -1.979738 1 Pt fyyy 44 -1.920752 1 Pt fyyz 46 -1.904260 1 Pt fzzz 38 -1.763050 1 Pt fxxy 39 -1.696357 1 Pt fxxz 11 -0.670785 1 Pt py 12 -0.645410 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.191453D+00 MO Center= -1.4D-04, 2.3D-02, 2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.107588 1 Pt px 16 1.989525 1 Pt px 52 1.459691 2 S s 89 -1.459433 3 S s 59 1.100335 2 S s 96 -1.100105 3 S s 40 -0.914933 1 Pt fxyy 42 -0.915066 1 Pt fxzz 51 -0.909816 2 S s 88 0.909645 3 S s Vector 100 Occ=0.000000D+00 E= 2.366701D+00 MO Center= 1.4D-04, 6.9D-03, 6.6D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.710639 1 Pt s 4 -5.061560 1 Pt s 28 -3.000819 1 Pt dyy 30 -3.000879 1 Pt dzz 52 -2.807422 2 S s 89 -2.807361 3 S s 6 2.056128 1 Pt s 66 -2.060294 2 S px 103 2.060121 3 S px 34 -1.464341 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.510134D+00 MO Center= 2.1D-04, -1.1D-02, -1.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.316494 1 Pt px 40 -4.047768 1 Pt fxyy 42 -4.047879 1 Pt fxzz 37 -3.002062 1 Pt fxxx 10 -1.849191 1 Pt px 16 -0.811607 1 Pt px 66 0.677479 2 S px 103 0.677715 3 S px 59 -0.669965 2 S s 96 0.669847 3 S s Vector 102 Occ=0.000000D+00 E= 2.543191D+00 MO Center= -1.9D-04, -3.3D-03, -3.1D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 17.485112 1 Pt s 25 -6.452408 1 Pt dxx 28 -5.737051 1 Pt dyy 30 -5.737033 1 Pt dzz 3 -4.520451 1 Pt s 31 -3.173298 1 Pt dxx 6 2.288050 1 Pt s 34 -2.255242 1 Pt dyy 36 -2.255246 1 Pt dzz 52 0.988108 2 S s Vector 103 Occ=0.000000D+00 E= 3.566177D+00 MO Center= 5.5D-04, 2.7D-02, 2.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.249740 1 Pt s 6 6.317579 1 Pt s 51 5.528801 2 S s 88 5.530056 3 S s 52 5.338130 2 S s 89 5.339392 3 S s 4 -4.597584 1 Pt s 28 -2.828300 1 Pt dyy 30 -2.828309 1 Pt dzz 31 -2.651342 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.592559D+00 MO Center= -4.9D-04, 2.5D-02, 2.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.987218 2 S s 89 -5.985862 3 S s 51 5.381243 2 S s 88 -5.379990 3 S s 81 -2.644522 2 S dyy 83 -2.644508 2 S dzz 118 2.643928 3 S dyy 120 2.643914 3 S dzz 78 -2.521462 2 S dxx 115 2.520866 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.195945D+01 MO Center= 7.5D-04, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.642174 2 S s 88 3.643332 3 S s 5 2.727367 1 Pt s 6 2.592577 1 Pt s 52 2.425720 2 S s 89 2.426517 3 S s 49 -2.251348 2 S s 86 -2.252064 3 S s 72 -1.687385 2 S dxx 75 -1.689397 2 S dyy Vector 106 Occ=0.000000D+00 E= 1.198649D+01 MO Center= -6.9D-04, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.623810 2 S s 88 -3.622657 3 S s 52 2.688823 2 S s 89 -2.687996 3 S s 49 -2.253608 2 S s 86 2.252893 3 S s 72 -1.715274 2 S dxx 109 1.714735 3 S dxx 75 -1.705456 2 S dyy 77 -1.705457 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314298D+01 MO Center= -3.3D-06, -1.3D-02, -1.2D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.113703 1 Pt s 3 -14.007042 1 Pt s 19 -11.335629 1 Pt dxx 22 -11.383510 1 Pt dyy 24 -11.383511 1 Pt dzz 2 -6.333574 1 Pt s 1 2.405752 1 Pt s 5 1.694766 1 Pt s 6 -0.925207 1 Pt s 25 -0.836424 1 Pt dxx Vector 108 Occ=0.000000D+00 E= 1.698345D+01 MO Center= 1.8D-03, 2.8D-02, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700247 2 S pz 95 -0.700784 3 S pz 57 0.673839 2 S py 94 0.674356 3 S py 55 0.616971 2 S pz 92 0.617445 3 S pz 54 -0.593704 2 S py 91 -0.594160 3 S py 65 0.479036 2 S pz 102 0.479405 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698351D+01 MO Center= 1.8D-03, 2.8D-02, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699772 2 S py 94 0.700306 3 S py 58 0.673382 2 S pz 95 0.673896 3 S pz 54 -0.616551 2 S py 91 -0.617021 3 S py 55 -0.593299 2 S pz 92 -0.593752 3 S pz 64 -0.478721 2 S py 101 -0.479088 3 S py Vector 110 Occ=0.000000D+00 E= 1.699417D+01 MO Center= -1.7D-03, 2.8D-02, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701393 2 S pz 95 0.700855 3 S pz 57 0.674968 2 S py 94 -0.674451 3 S py 55 0.617507 2 S pz 92 -0.617034 3 S pz 54 -0.594243 2 S py 91 0.593788 3 S py 65 0.482037 2 S pz 102 -0.481669 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699429D+01 MO Center= -1.7D-03, 2.8D-02, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701282 2 S py 94 -0.700749 3 S py 58 0.674862 2 S pz 95 -0.674349 3 S pz 54 -0.617405 2 S py 91 0.616935 3 S py 55 -0.594145 2 S pz 92 0.593693 3 S pz 64 -0.481984 2 S py 101 0.481619 3 S py Vector 112 Occ=0.000000D+00 E= 1.715303D+01 MO Center= 2.2D-04, 2.8D-02, 2.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.985177 2 S px 93 0.985262 3 S px 53 -0.857929 2 S px 90 -0.858002 3 S px 63 -0.726992 2 S px 100 -0.727054 3 S px 66 0.520158 2 S px 103 0.520201 3 S px 13 0.415762 1 Pt px 69 -0.263046 2 S px Vector 113 Occ=0.000000D+00 E= 1.739193D+01 MO Center= -1.6D-04, 2.6D-02, 2.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.000568 1 Pt dxx 56 -1.004313 2 S px 93 1.004228 3 S px 52 -0.981874 2 S s 89 -0.981819 3 S s 5 0.922150 1 Pt s 53 0.859739 2 S px 90 -0.859666 3 S px 66 -0.832474 2 S px 103 0.832396 3 S px Vector 114 Occ=0.000000D+00 E= 4.933038D+01 MO Center= -3.4D-06, -1.3D-02, -1.2D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.099197 1 Pt pz 11 2.983122 1 Pt py 9 2.351675 1 Pt pz 8 -2.263596 1 Pt py 44 2.018219 1 Pt fyyz 46 2.018217 1 Pt fzzz 39 2.002148 1 Pt fxxz 43 -1.942628 1 Pt fyyy 45 -1.942630 1 Pt fyzz 38 -1.927161 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.933227D+01 MO Center= -3.4D-06, -1.2D-02, -1.2D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.098889 1 Pt py 12 2.982825 1 Pt pz 8 -2.351694 1 Pt py 9 -2.263615 1 Pt pz 43 -2.018800 1 Pt fyyy 45 -2.018783 1 Pt fyzz 38 -2.002398 1 Pt fxxy 44 -1.943170 1 Pt fyyz 46 -1.943189 1 Pt fzzz 39 -1.927401 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027950D+01 MO Center= -3.7D-06, -1.3D-02, -1.2D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.106223 1 Pt px 13 3.391889 1 Pt px 7 -3.274274 1 Pt px 40 -3.177275 1 Pt fxyy 42 -3.177286 1 Pt fxzz 37 -3.058683 1 Pt fxxx 16 -0.427916 1 Pt px 59 -0.350517 2 S s 96 0.350466 3 S s 52 0.241057 2 S s Vector 117 Occ=0.000000D+00 E= 7.953690D+01 MO Center= -3.3D-06, -1.3D-02, -1.2D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.418652 1 Pt s 2 -9.889021 1 Pt s 19 -9.582977 1 Pt dxx 22 -9.596561 1 Pt dyy 24 -9.596561 1 Pt dzz 3 -9.037046 1 Pt s 1 4.700151 1 Pt s 5 -1.085437 1 Pt s 6 -0.753868 1 Pt s 31 0.339713 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942235D+02 MO Center= 9.4D-04, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.377945 2 S s 85 1.378497 3 S s 49 -1.226639 2 S s 86 -1.227131 3 S s 47 -1.098300 2 S s 84 -1.098741 3 S s 51 0.831504 2 S s 88 0.831838 3 S s 5 0.622033 1 Pt s 6 0.615324 1 Pt s Vector 119 Occ=0.000000D+00 E= 1.942491D+02 MO Center= -8.8D-04, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378724 2 S s 85 -1.378171 3 S s 49 -1.228398 2 S s 86 1.227905 3 S s 47 -1.098789 2 S s 84 1.098348 3 S s 51 0.826466 2 S s 88 -0.826133 3 S s 52 0.628116 2 S s 89 -0.627875 3 S s Vector 120 Occ=0.000000D+00 E= 2.980999D+02 MO Center= -3.3D-06, -1.3D-02, -1.2D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.703371 1 Pt s 2 -4.558863 1 Pt s 19 -3.885356 1 Pt dxx 22 -3.889993 1 Pt dyy 24 -3.889993 1 Pt dzz 3 -3.533990 1 Pt s 1 3.417971 1 Pt s 5 -0.524913 1 Pt s 6 -0.304601 1 Pt s 28 0.156769 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913734D+01 MO Center= 2.3D+00, 2.8D-02, 2.7D-02, r^2= 7.2D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.654103 3 S s 84 0.410921 3 S s Vector 2 Occ=1.000000D+00 E=-8.913733D+01 MO Center= -2.3D+00, 2.8D-02, 2.7D-02, r^2= 7.2D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.654103 2 S s 47 0.410921 2 S s Vector 3 Occ=1.000000D+00 E=-8.218428D+00 MO Center= 2.2D+00, 2.8D-02, 2.7D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.584069 3 S s 86 0.514684 3 S s 85 -0.316693 3 S s 84 -0.118166 3 S s 50 -0.091135 2 S s 49 -0.080358 2 S s 48 0.049450 2 S s 88 0.026639 3 S s Vector 4 Occ=1.000000D+00 E=-8.218422D+00 MO Center= -2.2D+00, 2.8D-02, 2.7D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.584090 2 S s 49 0.514687 2 S s 48 -0.316693 2 S s 47 -0.118166 2 S s 87 0.091269 3 S s 86 0.080375 3 S s 85 -0.049452 3 S s 51 0.026671 2 S s Vector 5 Occ=1.000000D+00 E=-6.175881D+00 MO Center= 1.2D+00, 2.8D-02, 2.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.617051 3 S px 56 -0.344917 2 S px 90 0.329965 3 S px 53 -0.184476 2 S px 100 0.052427 3 S px 63 -0.029622 2 S px Vector 6 Occ=1.000000D+00 E=-6.175870D+00 MO Center= -1.2D+00, 2.8D-02, 2.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.617140 2 S px 93 0.345078 3 S px 53 0.329957 2 S px 90 0.184464 3 S px 63 0.051920 2 S px 100 0.028715 3 S px Vector 7 Occ=1.000000D+00 E=-6.174372D+00 MO Center= 2.2D+00, 2.8D-02, 2.7D-02, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.508434 3 S py 95 0.489340 3 S pz 91 0.271105 3 S py 92 0.260924 3 S pz 101 0.042378 3 S py 102 0.040786 3 S pz 57 -0.038274 2 S py 58 -0.036838 2 S pz Vector 8 Occ=1.000000D+00 E=-6.174369D+00 MO Center= 2.2D+00, 2.8D-02, 2.7D-02, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.508751 3 S pz 94 0.489646 3 S py 92 -0.271274 3 S pz 91 0.261086 3 S py 102 -0.042404 3 S pz 101 0.040811 3 S py 58 0.038003 2 S pz 57 -0.036569 2 S py Vector 9 Occ=1.000000D+00 E=-6.174366D+00 MO Center= -2.2D+00, 2.8D-02, 2.7D-02, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.508432 2 S py 58 0.489342 2 S pz 54 0.271103 2 S py 55 0.260924 2 S pz 64 0.042374 2 S py 65 0.040783 2 S pz 94 0.038276 3 S py 95 0.036846 3 S pz Vector 10 Occ=1.000000D+00 E=-6.174363D+00 MO Center= -2.2D+00, 2.8D-02, 2.7D-02, r^2= 1.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.508750 2 S pz 57 0.489649 2 S py 55 -0.271272 2 S pz 54 0.261087 2 S py 65 -0.042401 2 S pz 64 0.040809 2 S py 95 -0.038009 3 S pz 94 0.036580 3 S py Vector 11 Occ=1.000000D+00 E=-4.225026D+00 MO Center= -3.3D-06, -1.3D-02, -1.2D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031255 1 Pt s 2 -0.899796 1 Pt s 1 0.304443 1 Pt s 4 0.304548 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.473350D+00 MO Center= -3.3D-06, -1.3D-02, -1.2D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355342 1 Pt py 12 0.341971 1 Pt pz 8 0.330641 1 Pt py 9 0.318200 1 Pt pz 14 0.083628 1 Pt py 15 0.080481 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.472749D+00 MO Center= -3.3D-06, -1.3D-02, -1.2D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355337 1 Pt pz 11 -0.341967 1 Pt py 9 0.330653 1 Pt pz 8 -0.318212 1 Pt py 15 0.083691 1 Pt pz 14 -0.080542 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.450555D+00 MO Center= -4.2D-06, -1.3D-02, -1.2D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.488521 1 Pt px 7 0.457382 1 Pt px 13 0.124253 1 Pt px Vector 15 Occ=1.000000D+00 E=-9.075751D-01 MO Center= -8.7D-05, 2.0D-02, 1.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.454195 2 S s 88 0.454167 3 S s 50 -0.235658 2 S s 87 -0.235643 3 S s 52 0.214051 2 S s 89 0.214037 3 S s 3 -0.164302 1 Pt s 49 -0.150662 2 S s 86 -0.150653 3 S s 25 0.140275 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.785222D-01 MO Center= 1.7D-04, 2.7D-02, 2.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.493104 2 S s 88 -0.493137 3 S s 50 -0.253585 2 S s 87 0.253602 3 S s 52 0.217135 2 S s 89 -0.217145 3 S s 49 -0.162335 2 S s 86 0.162346 3 S s 10 0.090290 1 Pt px 48 0.074565 2 S s Vector 17 Occ=1.000000D+00 E=-6.261857D-01 MO Center= -6.2D-05, 1.6D-02, 1.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.417019 1 Pt dxx 25 0.299347 1 Pt dxx 66 0.273871 2 S px 103 -0.273864 3 S px 22 -0.217741 1 Pt dyy 24 -0.217597 1 Pt dzz 51 -0.182786 2 S s 88 -0.182773 3 S s 3 -0.152067 1 Pt s 63 0.143223 2 S px Vector 18 Occ=1.000000D+00 E=-5.811658D-01 MO Center= -9.5D-07, -1.1D-02, -1.1D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228850 1 Pt dyz 29 0.591628 1 Pt dyz 35 0.172573 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.762433D-01 MO Center= -5.0D-05, -4.1D-03, -3.9D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.748998 1 Pt dxy 21 0.720806 1 Pt dxz 26 0.398769 1 Pt dxy 27 0.383759 1 Pt dxz 32 0.135726 1 Pt dxy 33 0.130617 1 Pt dxz 67 -0.107773 2 S py 104 0.107758 3 S py 68 -0.103716 2 S pz 105 0.103702 3 S pz Vector 20 Occ=1.000000D+00 E=-5.757903D-01 MO Center= -4.8D-05, -6.3D-03, -6.1D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.749639 1 Pt dxz 20 0.721423 1 Pt dxy 27 -0.399096 1 Pt dxz 26 0.384074 1 Pt dxy 33 -0.135995 1 Pt dxz 32 0.130876 1 Pt dxy 68 0.108873 2 S pz 105 -0.108858 3 S pz 67 -0.104775 2 S py 104 0.104761 3 S py Vector 21 Occ=1.000000D+00 E=-5.518698D-01 MO Center= -3.9D-06, -1.0D-02, -9.8D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606793 1 Pt dyy 24 -0.606793 1 Pt dzz 28 0.298156 1 Pt dyy 30 -0.298156 1 Pt dzz 34 0.096781 1 Pt dyy 36 -0.096781 1 Pt dzz 23 -0.046554 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.125480D-01 MO Center= 9.1D-04, 1.9D-02, 1.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.427921 2 S px 103 0.428055 3 S px 63 0.209359 2 S px 100 0.209432 3 S px 69 0.181545 2 S px 106 0.181595 3 S px 10 0.176654 1 Pt px 56 -0.142859 2 S px 93 -0.142908 3 S px 16 -0.132750 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.082244D-01 MO Center= -8.1D-04, 5.2D-03, 5.0D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.475259 1 Pt s 3 0.467215 1 Pt s 19 0.445575 1 Pt dxx 2 -0.267470 1 Pt s 22 -0.202072 1 Pt dyy 24 -0.202340 1 Pt dzz 6 -0.187335 1 Pt s 25 0.183283 1 Pt dxx 28 -0.155484 1 Pt dyy 30 -0.155598 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.142301D-01 MO Center= 2.5D-04, 1.0D-02, 9.8D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.290658 2 S py 104 0.290688 3 S py 68 0.279774 2 S pz 105 0.279803 3 S pz 70 0.169652 2 S py 107 0.169669 3 S py 71 0.163300 2 S pz 108 0.163316 3 S pz 64 0.138752 2 S py 101 0.138767 3 S py Vector 25 Occ=0.000000D+00 E=-4.142088D-01 MO Center= 2.5D-04, 2.2D-02, 2.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291023 2 S pz 105 -0.291052 3 S pz 67 0.280125 2 S py 104 0.280154 3 S py 71 -0.170218 2 S pz 108 -0.170235 3 S pz 70 0.163844 2 S py 107 0.163860 3 S py 65 -0.138857 2 S pz 102 -0.138872 3 S pz Vector 26 Occ=0.000000D+00 E=-3.653052D-01 MO Center= -1.4D-04, 2.2D-02, 2.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.426168 1 Pt dxy 21 0.410126 1 Pt dxz 67 0.286684 2 S py 104 -0.286660 3 S py 68 0.275892 2 S pz 105 -0.275869 3 S pz 26 0.198938 1 Pt dxy 27 0.191449 1 Pt dxz 70 0.186698 2 S py 107 -0.186682 3 S py Vector 27 Occ=0.000000D+00 E=-3.652174D-01 MO Center= -1.4D-04, 2.3D-02, 2.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.426428 1 Pt dxz 20 0.410376 1 Pt dxy 68 -0.287070 2 S pz 105 0.287047 3 S pz 67 0.276264 2 S py 104 -0.276241 3 S py 27 -0.199000 1 Pt dxz 26 0.191509 1 Pt dxy 71 -0.186973 2 S pz 108 0.186957 3 S pz Vector 28 Occ=0.000000D+00 E=-1.963224D-01 MO Center= 6.6D-05, -1.1D-01, -1.1D-01, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.513190 1 Pt s 5 0.777519 1 Pt s 19 0.359313 1 Pt dxx 69 -0.358207 2 S px 106 0.358208 3 S px 52 -0.342663 2 S s 89 -0.342687 3 S s 4 -0.328247 1 Pt s 66 -0.299382 2 S px 103 0.299381 3 S px Vector 29 Occ=0.000000D+00 E=-1.749106D-01 MO Center= 4.7D-07, -1.2D-02, -1.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.778898 1 Pt pz 17 0.749632 1 Pt py 15 -0.242850 1 Pt pz 14 0.233725 1 Pt py 12 0.201192 1 Pt pz 11 -0.193633 1 Pt py 71 0.172051 2 S pz 108 0.172042 3 S pz 70 -0.165586 2 S py 107 -0.165578 3 S py Vector 30 Occ=0.000000D+00 E=-1.746175D-01 MO Center= 3.2D-06, 1.2D-01, 1.1D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.772057 1 Pt py 18 0.743049 1 Pt pz 6 0.384852 1 Pt s 14 0.239803 1 Pt py 15 0.230792 1 Pt pz 11 -0.198660 1 Pt py 12 -0.191196 1 Pt pz 70 -0.170302 2 S py 107 -0.170294 3 S py 71 -0.163903 2 S pz Vector 31 Occ=0.000000D+00 E=-1.142219D-01 MO Center= 1.2D-04, -1.1D-02, -1.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.563870 2 S s 96 -1.563967 3 S s 16 0.584080 1 Pt px 69 0.348200 2 S px 106 0.348241 3 S px 52 -0.315633 2 S s 89 0.315661 3 S s 51 -0.254581 2 S s 88 0.254573 3 S s 50 0.091534 2 S s Vector 32 Occ=0.000000D+00 E=-1.055692D-01 MO Center= -8.7D-05, 9.3D-03, 8.9D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.569926 2 S s 96 1.569837 3 S s 31 -0.726494 1 Pt dxx 4 -0.704564 1 Pt s 6 -0.612402 1 Pt s 34 -0.523578 1 Pt dyy 36 -0.523586 1 Pt dzz 69 0.510535 2 S px 106 -0.510498 3 S px 3 0.445837 1 Pt s Vector 33 Occ=0.000000D+00 E=-6.825531D-02 MO Center= 2.3D-04, -5.6D-02, -5.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.841620 2 S py 98 0.841671 3 S py 62 0.815304 2 S pz 99 0.815353 3 S pz 17 -0.592622 1 Pt py 18 -0.574072 1 Pt pz 6 -0.508140 1 Pt s 60 0.269874 2 S px 97 -0.269949 3 S px 70 -0.243430 2 S py Vector 34 Occ=0.000000D+00 E=-6.812051D-02 MO Center= 2.1D-04, 4.7D-02, 4.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.857530 2 S pz 99 -0.857583 3 S pz 61 0.830530 2 S py 98 0.830581 3 S py 18 0.600882 1 Pt pz 17 -0.581982 1 Pt py 71 0.248596 2 S pz 108 0.248618 3 S pz 70 -0.240764 2 S py 107 -0.240785 3 S py Vector 35 Occ=0.000000D+00 E=-6.411503D-02 MO Center= 4.4D-04, 1.7D-01, 1.6D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.391107 1 Pt s 60 -1.379172 2 S px 97 1.379361 3 S px 69 0.483911 2 S px 106 -0.483912 3 S px 59 -0.337404 2 S s 96 -0.337561 3 S s 52 0.316461 2 S s 89 0.316461 3 S s 31 -0.172214 1 Pt dxx Vector 36 Occ=0.000000D+00 E=-5.587029D-02 MO Center= -1.8D-04, 2.8D-02, 2.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.852762 2 S py 98 -0.852702 3 S py 62 0.823876 2 S pz 99 -0.823818 3 S pz 70 -0.312252 2 S py 107 0.312231 3 S py 71 -0.301687 2 S pz 108 0.301667 3 S pz 59 -0.258038 2 S s 96 0.257954 3 S s Vector 37 Occ=0.000000D+00 E=-5.567896D-02 MO Center= -1.6D-04, 2.8D-02, 2.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.861574 2 S pz 99 0.861514 3 S pz 61 0.832313 2 S py 98 -0.832255 3 S py 71 0.317957 2 S pz 108 -0.317937 3 S pz 70 -0.307146 2 S py 107 0.307127 3 S py 68 0.115870 2 S pz 105 -0.115867 3 S pz Vector 38 Occ=0.000000D+00 E=-4.943969D-02 MO Center= -3.9D-04, 8.9D-02, 8.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.960633 2 S s 96 -1.960491 3 S s 60 1.783669 2 S px 97 1.783452 3 S px 16 1.537244 1 Pt px 78 -0.157699 2 S dxx 115 0.157702 3 S dxx 66 -0.146634 2 S px 103 -0.146611 3 S px 61 0.121062 2 S py Vector 39 Occ=0.000000D+00 E= 3.758931D-02 MO Center= -1.4D-04, -9.3D-02, -8.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.841731 1 Pt px 59 5.197141 2 S s 96 -5.196065 3 S s 69 1.879666 2 S px 106 1.879542 3 S px 52 1.744331 2 S s 89 -1.744134 3 S s 60 1.103139 2 S px 97 1.102735 3 S px 78 -0.216640 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.267250D-02 MO Center= -9.0D-06, -8.2D-03, -7.9D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.827065 1 Pt dyz 29 -0.564251 1 Pt dyz 23 -0.450763 1 Pt dyz 82 0.315876 2 S dyz 119 0.315871 3 S dyz 76 0.075905 2 S dyz 113 0.075902 3 S dyz 6 -0.055830 1 Pt s 34 0.044604 1 Pt dyy 36 -0.025485 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 4.649221D-02 MO Center= -8.7D-06, -8.2D-03, -7.8D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.912778 1 Pt dyy 36 -0.912777 1 Pt dzz 28 -0.292764 1 Pt dyy 30 0.292764 1 Pt dzz 22 -0.228369 1 Pt dyy 24 0.228369 1 Pt dzz 81 0.161213 2 S dyy 83 -0.161213 2 S dzz 118 0.161211 3 S dyy 120 -0.161211 3 S dzz Vector 42 Occ=0.000000D+00 E= 5.129480D-02 MO Center= 6.4D-05, -5.4D-02, -5.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.892878 1 Pt s 59 -6.584901 2 S s 96 -6.585065 3 S s 60 -3.496704 2 S px 97 3.496689 3 S px 4 -3.257844 1 Pt s 34 -3.062685 1 Pt dyy 36 -3.062872 1 Pt dzz 31 -2.821425 1 Pt dxx 25 -1.652012 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 8.752141D-02 MO Center= 7.8D-05, 3.2D-03, 3.1D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.537401 1 Pt dxz 32 1.479312 1 Pt dxy 71 -0.556029 2 S pz 108 0.556005 3 S pz 70 0.535019 2 S py 107 -0.534996 3 S py 27 0.429689 1 Pt dxz 26 -0.413454 1 Pt dxy 21 0.380628 1 Pt dxz 20 -0.366247 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.776264D-02 MO Center= 7.1D-05, 4.4D-02, 4.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.537200 1 Pt dxy 33 1.479119 1 Pt dxz 16 0.839031 1 Pt px 59 0.594252 2 S s 96 -0.593941 3 S s 70 0.554253 2 S py 107 -0.554222 3 S py 71 0.533315 2 S pz 108 -0.533285 3 S pz 26 -0.427487 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.253936D-01 MO Center= 8.8D-04, 2.5D-02, 2.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.449954 1 Pt s 52 -3.320167 2 S s 89 -3.320428 3 S s 69 -2.816348 2 S px 106 2.816892 3 S px 60 1.701586 2 S px 97 -1.702383 3 S px 4 -1.628944 1 Pt s 31 1.420372 1 Pt dxx 25 -1.016732 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.367714D-01 MO Center= -7.2D-04, 1.7D-02, 1.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.275139 2 S px 97 2.274637 3 S px 59 1.875522 2 S s 96 -1.875230 3 S s 69 -1.699406 2 S px 106 -1.698754 3 S px 16 1.141632 1 Pt px 52 -0.966404 2 S s 89 0.965401 3 S s 13 -0.742689 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.504802D-01 MO Center= 2.1D-05, 2.5D-02, 2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.301049 2 S pz 108 -1.301040 3 S pz 70 1.222399 2 S py 107 1.222390 3 S py 62 0.819860 2 S pz 99 0.819859 3 S pz 61 -0.770206 2 S py 98 -0.770204 3 S py 68 0.472860 2 S pz 105 0.472859 3 S pz Vector 48 Occ=0.000000D+00 E= 1.504911D-01 MO Center= 4.1D-05, 1.2D-01, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.295129 2 S py 107 1.295128 3 S py 71 1.216565 2 S pz 108 1.216563 3 S pz 61 -0.820224 2 S py 98 -0.820227 3 S py 62 -0.770563 2 S pz 99 -0.770566 3 S pz 6 -0.514169 1 Pt s 67 -0.469911 2 S py Vector 49 Occ=0.000000D+00 E= 1.690231D-01 MO Center= -9.3D-05, 1.4D-02, 1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.131596 1 Pt s 4 -4.566924 1 Pt s 31 -3.800714 1 Pt dxx 34 -2.305474 1 Pt dyy 36 -2.305409 1 Pt dzz 6 2.260185 1 Pt s 28 -2.176721 1 Pt dyy 30 -2.176724 1 Pt dzz 25 -2.036802 1 Pt dxx 69 1.740001 2 S px Vector 50 Occ=0.000000D+00 E= 1.755385D-01 MO Center= 1.6D-05, 3.0D-02, 3.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.463095 2 S pz 108 1.463131 3 S pz 70 1.394801 2 S py 107 -1.394836 3 S py 62 1.128591 2 S pz 99 -1.128565 3 S pz 61 -1.075924 2 S py 98 1.075899 3 S py 68 0.499171 2 S pz 105 -0.499185 3 S pz Vector 51 Occ=0.000000D+00 E= 1.756002D-01 MO Center= 2.6D-06, 7.6D-02, 7.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.461954 2 S py 107 -1.461982 3 S py 71 1.393690 2 S pz 108 -1.393716 3 S pz 61 -1.126472 2 S py 98 1.126452 3 S py 62 -1.073860 2 S pz 99 1.073840 3 S pz 67 -0.498689 2 S py 104 0.498696 3 S py Vector 52 Occ=0.000000D+00 E= 1.989226D-01 MO Center= 4.2D-03, 7.5D-03, 7.2D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.959534 1 Pt s 17 0.840814 1 Pt py 18 0.810160 1 Pt pz 5 0.712151 1 Pt s 79 -0.667224 2 S dxy 14 -0.661802 1 Pt py 116 0.664423 3 S dxy 80 -0.642907 2 S dxz 15 -0.637685 1 Pt pz 117 0.640211 3 S dxz Vector 53 Occ=0.000000D+00 E= 1.989244D-01 MO Center= -4.0D-03, 2.6D-02, 2.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.092947 2 S dyz 119 -1.087625 3 S dyz 76 0.238417 2 S dyz 113 -0.237258 3 S dyz 41 -0.176596 1 Pt fxyz 116 0.063170 3 S dxy 117 0.060829 3 S dxz 89 -0.041900 3 S s 6 0.033415 1 Pt s 17 0.029275 1 Pt py Vector 54 Occ=0.000000D+00 E= 1.990059D-01 MO Center= 9.0D-05, 1.2D-02, 1.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.841336 1 Pt pz 17 0.810662 1 Pt py 80 0.674819 2 S dxz 117 -0.674717 3 S dxz 15 0.668760 1 Pt pz 79 -0.650207 2 S dxy 116 0.650110 3 S dxy 14 -0.644369 1 Pt py 71 0.265193 2 S pz 108 0.265035 3 S pz Vector 55 Occ=0.000000D+00 E= 1.990799D-01 MO Center= 7.7D-05, 2.6D-02, 2.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.545574 2 S dyy 83 -0.545574 2 S dzz 118 -0.545538 3 S dyy 120 0.545538 3 S dzz 75 0.119054 2 S dyy 77 -0.119054 2 S dzz 112 -0.119047 3 S dyy 114 0.119047 3 S dzz 40 -0.086413 1 Pt fxyy 42 0.086413 1 Pt fxzz Vector 56 Occ=0.000000D+00 E= 2.021793D-01 MO Center= 7.8D-05, 4.2D-02, 4.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.152082 1 Pt px 59 1.916757 2 S s 96 -1.916715 3 S s 69 1.574141 2 S px 106 1.574105 3 S px 52 -1.010235 2 S s 89 1.010558 3 S s 78 0.645585 2 S dxx 115 -0.645622 3 S dxx 13 -0.491900 1 Pt px Vector 57 Occ=0.000000D+00 E= 2.452626D-01 MO Center= -1.5D-04, 3.4D-02, 3.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.060193 2 S dyz 119 1.060096 3 S dyz 35 -0.928354 1 Pt dyz 76 0.238857 2 S dyz 113 0.238837 3 S dyz 29 0.227888 1 Pt dyz 23 0.151175 1 Pt dyz 17 -0.053439 1 Pt py 79 0.051788 2 S dxy 116 -0.051782 3 S dxy Vector 58 Occ=0.000000D+00 E= 2.458594D-01 MO Center= -1.5D-04, 3.3D-02, 3.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.529111 2 S dyy 83 -0.529111 2 S dzz 118 0.529063 3 S dyy 120 -0.529063 3 S dzz 34 -0.471637 1 Pt dyy 36 0.471637 1 Pt dzz 28 0.120271 1 Pt dyy 30 -0.120270 1 Pt dzz 75 0.119235 2 S dyy 77 -0.119235 2 S dzz Vector 59 Occ=0.000000D+00 E= 3.544707D-01 MO Center= 3.6D-04, -5.1D-02, -4.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.804760 1 Pt s 5 8.182086 1 Pt s 4 -7.646981 1 Pt s 34 -6.028470 1 Pt dyy 36 -6.028663 1 Pt dzz 59 -5.563207 2 S s 96 -5.561060 3 S s 31 -4.851753 1 Pt dxx 52 3.804629 2 S s 89 3.808543 3 S s Vector 60 Occ=0.000000D+00 E= 3.647189D-01 MO Center= -4.1D-04, -7.8D-02, -7.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 9.375452 1 Pt px 52 8.183786 2 S s 89 -8.181039 3 S s 59 3.941601 2 S s 96 -3.944199 3 S s 69 2.776819 2 S px 106 2.776129 3 S px 51 -2.163833 2 S s 88 2.163050 3 S s 81 -1.379604 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.757475D-01 MO Center= 1.2D-04, -3.6D-03, -3.4D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.947733 1 Pt pz 14 1.874335 1 Pt py 12 0.813998 1 Pt pz 11 -0.783323 1 Pt py 18 0.671802 1 Pt pz 17 -0.646484 1 Pt py 39 0.488205 1 Pt fxxz 62 -0.472450 2 S pz 99 -0.472519 3 S pz 38 -0.469808 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.770086D-01 MO Center= 1.2D-04, -3.8D-02, -3.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.980760 1 Pt s 5 2.817852 1 Pt s 4 -2.493587 1 Pt s 34 -1.927599 1 Pt dyy 36 -1.927190 1 Pt dzz 14 -1.867365 1 Pt py 15 -1.796981 1 Pt pz 59 -1.765428 2 S s 96 -1.764678 3 S s 31 -1.503208 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.311928D-01 MO Center= -9.0D-05, 2.5D-03, 2.4D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.144420 1 Pt dxz 32 2.063593 1 Pt dxy 71 -0.958039 2 S pz 108 0.957929 3 S pz 70 0.921930 2 S py 107 -0.921824 3 S py 80 -0.852600 2 S dxz 117 -0.852538 3 S dxz 79 0.820464 2 S dxy 116 0.820404 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.322315D-01 MO Center= -8.1D-05, 4.9D-02, 4.8D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.155344 1 Pt dxy 33 2.074106 1 Pt dxz 16 1.380508 1 Pt px 52 1.072339 2 S s 89 -1.072551 3 S s 70 0.944978 2 S py 107 -0.944875 3 S py 71 0.909358 2 S pz 108 -0.909259 3 S pz 79 0.847348 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.614505D-01 MO Center= 1.9D-05, 2.6D-02, 2.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.878327 1 Pt s 4 -3.917384 1 Pt s 31 -3.763423 1 Pt dxx 6 3.369313 1 Pt s 28 -1.792625 1 Pt dyy 30 -1.792630 1 Pt dzz 34 -1.485286 1 Pt dyy 36 -1.485345 1 Pt dzz 25 -1.297515 1 Pt dxx 59 -0.565893 2 S s Vector 66 Occ=0.000000D+00 E= 5.524062D-01 MO Center= 2.0D-04, -1.1D-02, -1.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.412564 2 S s 89 -9.412532 3 S s 31 8.604598 1 Pt dxx 5 4.579843 1 Pt s 69 -3.337982 2 S px 106 3.338130 3 S px 6 -3.304999 1 Pt s 51 1.592182 2 S s 60 1.599784 2 S px 88 1.592309 3 S s Vector 67 Occ=0.000000D+00 E= 7.444521D-01 MO Center= -1.0D-04, -4.8D-03, -4.6D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.678272 1 Pt px 52 3.388237 2 S s 89 -3.387534 3 S s 69 1.657623 2 S px 106 1.657371 3 S px 16 1.471254 1 Pt px 10 -1.369253 1 Pt px 51 -1.101006 2 S s 88 1.100946 3 S s 37 -0.908408 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.253645D-01 MO Center= -3.7D-05, -1.3D-02, -1.2D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.023292 1 Pt s 4 -23.637415 1 Pt s 6 15.634974 1 Pt s 25 -12.466980 1 Pt dxx 28 -12.071599 1 Pt dyy 30 -12.071605 1 Pt dzz 31 -9.805191 1 Pt dxx 34 -8.542284 1 Pt dyy 36 -8.542286 1 Pt dzz 3 4.598045 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.082666D+00 MO Center= -5.3D-06, -1.0D-02, -1.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.893104 1 Pt dyz 23 -1.888502 1 Pt dyz 35 -1.393315 1 Pt dyz 28 0.059975 1 Pt dyy 30 -0.051001 1 Pt dzz 22 -0.036951 1 Pt dyy 82 0.036174 2 S dyz 119 0.036179 3 S dyz 24 0.035490 1 Pt dzz 36 0.028679 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.099363D+00 MO Center= -5.2D-06, -1.0D-02, -9.9D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443419 1 Pt dyy 30 -1.443418 1 Pt dzz 22 -0.948369 1 Pt dyy 24 0.948369 1 Pt dzz 34 -0.691212 1 Pt dyy 36 0.691212 1 Pt dzz 29 -0.110735 1 Pt dyz 23 0.072756 1 Pt dyz 35 0.053028 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.149006D+00 MO Center= 2.0D-04, 2.8D-02, 2.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.117693 1 Pt dxy 27 2.038091 1 Pt dxz 20 -1.332134 1 Pt dxy 21 -1.282060 1 Pt dxz 32 -1.279184 1 Pt dxy 33 -1.231101 1 Pt dxz 52 0.732448 2 S s 89 -0.732898 3 S s 41 0.400363 1 Pt fxyz 81 -0.273748 2 S dyy Vector 72 Occ=0.000000D+00 E= 1.149242D+00 MO Center= 1.9D-04, -6.8D-04, -6.6D-04, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.144920 1 Pt dxz 26 2.064294 1 Pt dxy 21 1.347836 1 Pt dxz 20 -1.297172 1 Pt dxy 33 1.301149 1 Pt dxz 32 -1.252239 1 Pt dxy 65 -0.209489 2 S pz 68 0.208625 2 S pz 102 0.209638 3 S pz 105 -0.208781 3 S pz Vector 73 Occ=0.000000D+00 E= 1.155847D+00 MO Center= -6.4D-05, -1.1D-02, -1.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.802357 1 Pt fyyz 45 1.623389 1 Pt fyzz 38 -0.472697 1 Pt fxxy 39 -0.454918 1 Pt fxxz 46 -0.444867 1 Pt fzzz 43 -0.379117 1 Pt fyyy 5 0.198148 1 Pt s 52 0.178114 2 S s 89 0.178132 3 S s 4 -0.158955 1 Pt s Vector 74 Occ=0.000000D+00 E= 1.156040D+00 MO Center= -6.1D-05, -1.3D-02, -1.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.804936 1 Pt fyzz 44 -1.624868 1 Pt fyyz 43 -0.453107 1 Pt fyyy 39 0.450625 1 Pt fxxz 38 -0.433676 1 Pt fxxy 46 0.387279 1 Pt fzzz 65 -0.098315 2 S pz 102 -0.098222 3 S pz 68 0.096204 2 S pz 105 0.096113 3 S pz Vector 75 Occ=0.000000D+00 E= 1.160283D+00 MO Center= -4.4D-06, -3.6D-02, -3.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.823338 1 Pt fxyz 52 -0.389033 2 S s 89 0.389106 3 S s 26 -0.227281 1 Pt dxy 16 -0.221069 1 Pt px 27 -0.218755 1 Pt dxz 32 0.160422 1 Pt dxy 33 0.154402 1 Pt dxz 20 0.139122 1 Pt dxy 21 0.133903 1 Pt dxz Vector 76 Occ=0.000000D+00 E= 1.167314D+00 MO Center= 4.5D-04, 2.0D-03, 1.9D-03, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.966496 2 S s 89 -5.968456 3 S s 16 3.825018 1 Pt px 81 -1.863200 2 S dyy 83 -1.863271 2 S dzz 118 1.863939 3 S dyy 120 1.864010 3 S dzz 78 -1.681087 2 S dxx 115 1.681722 3 S dxx 59 1.320442 2 S s Vector 77 Occ=0.000000D+00 E= 1.175366D+00 MO Center= -1.9D-04, 1.3D-02, 1.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.497259 1 Pt fxxy 39 1.439909 1 Pt fxxz 5 -0.791351 1 Pt s 52 -0.646895 2 S s 89 -0.645513 3 S s 4 0.615694 1 Pt s 6 -0.573624 1 Pt s 31 0.504005 1 Pt dxx 46 -0.488115 1 Pt fzzz 43 -0.480793 1 Pt fyyy Vector 78 Occ=0.000000D+00 E= 1.175373D+00 MO Center= -1.8D-04, -3.6D-03, -3.4D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.507871 1 Pt fxxz 38 1.450129 1 Pt fxxy 43 -0.482840 1 Pt fyyy 46 0.476587 1 Pt fzzz 65 0.343616 2 S pz 102 0.343521 3 S pz 68 -0.338803 2 S pz 105 -0.338717 3 S pz 64 -0.330458 2 S py 101 -0.330367 3 S py Vector 79 Occ=0.000000D+00 E= 1.177207D+00 MO Center= -5.1D-06, -2.3D-02, -2.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.922526 1 Pt fxyy 42 -1.922527 1 Pt fxzz 41 -0.147499 1 Pt fxyz 27 0.115776 1 Pt dxz 26 -0.111432 1 Pt dxy 33 -0.095733 1 Pt dxz 32 0.092139 1 Pt dxy 21 -0.068118 1 Pt dxz 20 0.065562 1 Pt dxy 75 0.061205 2 S dyy Vector 80 Occ=0.000000D+00 E= 1.242725D+00 MO Center= -5.7D-04, -1.7D-02, -1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 12.557298 1 Pt s 5 12.177245 1 Pt s 4 -8.818022 1 Pt s 52 7.035573 2 S s 89 7.032617 3 S s 25 -4.862782 1 Pt dxx 31 -4.419283 1 Pt dxx 34 -4.419331 1 Pt dyy 36 -4.419392 1 Pt dzz 28 -3.854906 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.345959D+00 MO Center= 3.3D-04, 2.9D-02, 2.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.998332 2 S s 89 -5.999683 3 S s 16 2.372723 1 Pt px 78 -2.013627 2 S dxx 115 2.013966 3 S dxx 81 -1.943498 2 S dyy 83 -1.943488 2 S dzz 118 1.943855 3 S dyy 120 1.943844 3 S dzz 50 -0.795837 2 S s Vector 82 Occ=0.000000D+00 E= 1.466983D+00 MO Center= 1.3D-03, 2.7D-02, 2.6D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.996275 2 S pz 105 0.996822 3 S pz 67 0.958501 2 S py 104 -0.959028 3 S py 65 0.890903 2 S pz 102 -0.891395 3 S pz 64 -0.857124 2 S py 101 0.857598 3 S py 71 0.820186 2 S pz 108 -0.820571 3 S pz Vector 83 Occ=0.000000D+00 E= 1.467138D+00 MO Center= 1.3D-03, 2.2D-02, 2.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.995712 2 S py 104 -0.996275 3 S py 68 0.957959 2 S pz 105 -0.958501 3 S pz 64 -0.890261 2 S py 101 0.890767 3 S py 65 -0.856506 2 S pz 102 0.856993 3 S pz 70 -0.819509 2 S py 107 0.819904 3 S py Vector 84 Occ=0.000000D+00 E= 1.483725D+00 MO Center= -1.2D-03, 2.6D-02, 2.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.939801 2 S py 104 0.939207 3 S py 68 0.904499 2 S pz 105 0.903928 3 S pz 64 -0.838789 2 S py 101 -0.838263 3 S py 65 -0.807282 2 S pz 102 -0.806776 3 S pz 38 -0.768524 1 Pt fxxy 39 -0.739657 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.483979D+00 MO Center= -1.2D-03, 2.3D-02, 2.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.939011 2 S pz 105 0.938433 3 S pz 67 -0.903740 2 S py 104 -0.903183 3 S py 65 -0.838134 2 S pz 102 -0.837622 3 S pz 64 0.806652 2 S py 101 0.806159 3 S py 39 -0.771412 1 Pt fxxz 38 0.742435 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.561602D+00 MO Center= -1.8D-04, -8.3D-04, -8.0D-04, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.586944 1 Pt s 4 -11.437025 1 Pt s 31 -8.237456 1 Pt dxx 6 8.001260 1 Pt s 52 6.838782 2 S s 89 6.838267 3 S s 28 -6.458494 1 Pt dyy 30 -6.458536 1 Pt dzz 25 -3.812698 1 Pt dxx 34 -3.684992 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.752508D+00 MO Center= 5.0D-04, 1.7D-02, 1.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.095730 2 S s 89 -3.096148 3 S s 16 1.483798 1 Pt px 69 1.387699 2 S px 106 1.387981 3 S px 66 -1.347401 2 S px 103 -1.347731 3 S px 78 -1.062682 2 S dxx 81 -1.058842 2 S dyy 83 -1.058865 2 S dzz Vector 88 Occ=0.000000D+00 E= 1.854936D+00 MO Center= -4.1D-04, 2.2D-02, 2.1D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.247127 1 Pt s 4 -5.616441 1 Pt s 28 -3.892857 1 Pt dyy 30 -3.892933 1 Pt dzz 6 3.315879 1 Pt s 34 -2.034198 1 Pt dyy 36 -2.034190 1 Pt dzz 31 -1.809497 1 Pt dxx 25 -1.757481 1 Pt dxx 52 1.628421 2 S s Vector 89 Occ=0.000000D+00 E= 1.871115D+00 MO Center= 1.1D-03, 2.9D-02, 2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.349828 2 S dyz 113 -1.350492 3 S dyz 82 -0.839346 2 S dyz 119 0.839769 3 S dyz 41 -0.400271 1 Pt fxyz 73 0.031965 2 S dxy 110 0.031976 3 S dxy 74 0.030763 2 S dxz 111 0.030773 3 S dxz 77 -0.026538 2 S dzz Vector 90 Occ=0.000000D+00 E= 1.871322D+00 MO Center= 1.1D-03, 2.9D-02, 2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674779 2 S dyy 77 -0.674779 2 S dzz 112 -0.675117 3 S dyy 114 0.675117 3 S dzz 81 -0.419701 2 S dyy 83 0.419701 2 S dzz 118 0.419915 3 S dyy 120 -0.419915 3 S dzz 40 -0.204555 1 Pt fxyy 42 0.204555 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.884386D+00 MO Center= -1.1D-03, 2.7D-02, 2.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.357341 2 S dyz 113 1.356680 3 S dyz 82 -0.867692 2 S dyz 119 -0.867278 3 S dyz 35 0.241041 1 Pt dyz 29 -0.101313 1 Pt dyz 5 -0.030324 1 Pt s 23 0.030454 1 Pt dyz 75 0.026446 2 S dyy 112 0.026433 3 S dyy Vector 92 Occ=0.000000D+00 E= 1.884445D+00 MO Center= -1.1D-03, 2.7D-02, 2.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678670 2 S dyy 77 -0.678670 2 S dzz 112 0.678334 3 S dyy 114 -0.678334 3 S dzz 81 -0.433872 2 S dyy 83 0.433872 2 S dzz 118 -0.433662 3 S dyy 120 0.433662 3 S dzz 34 0.120611 1 Pt dyy 36 -0.120611 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.968336D+00 MO Center= 4.8D-04, 2.5D-02, 2.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941671 2 S dxz 111 0.941884 3 S dxz 73 0.906209 2 S dxy 110 -0.906414 3 S dxy 39 -0.811201 1 Pt fxxz 38 0.780652 1 Pt fxxy 80 0.682556 2 S dxz 117 -0.682720 3 S dxz 79 -0.656852 2 S dxy 116 0.657010 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.969512D+00 MO Center= 4.9D-04, 2.3D-02, 2.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.938327 2 S dxy 110 -0.938544 3 S dxy 74 0.902991 2 S dxz 111 -0.903200 3 S dxz 38 0.804193 1 Pt fxxy 39 0.773909 1 Pt fxxz 5 0.682390 1 Pt s 79 -0.681826 2 S dxy 116 0.681994 3 S dxy 80 -0.656149 2 S dxz Vector 95 Occ=0.000000D+00 E= 2.036221D+00 MO Center= -4.2D-04, 2.7D-02, 2.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.992957 2 S dxz 111 -0.992757 3 S dxz 73 0.955554 2 S dxy 110 0.955361 3 S dxy 80 0.845527 2 S dxz 117 0.845366 3 S dxz 79 -0.813677 2 S dxy 116 -0.813522 3 S dxy 33 0.651486 1 Pt dxz 32 -0.626946 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.036386D+00 MO Center= -4.3D-04, 2.5D-02, 2.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.992309 2 S dxy 110 0.992106 3 S dxy 74 0.954930 2 S dxz 111 0.954735 3 S dxz 79 -0.845348 2 S dxy 116 -0.845184 3 S dxy 80 -0.813505 2 S dxz 117 -0.813347 3 S dxz 32 -0.655364 1 Pt dxy 33 -0.630677 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.171823D+00 MO Center= -8.3D-06, -1.8D-02, -1.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.301909 1 Pt py 15 3.178054 1 Pt pz 43 -1.982835 1 Pt fyyy 45 -1.968075 1 Pt fyzz 46 -1.909048 1 Pt fzzz 44 -1.892483 1 Pt fyyz 38 -1.769172 1 Pt fxxy 39 -1.702809 1 Pt fxxz 11 -0.674519 1 Pt py 12 -0.649218 1 Pt pz Vector 98 Occ=0.000000D+00 E= 2.171997D+00 MO Center= -8.4D-06, -1.1D-02, -1.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.304391 1 Pt pz 14 3.180442 1 Pt py 46 1.984567 1 Pt fzzz 44 1.970833 1 Pt fyyz 43 -1.910673 1 Pt fyyy 45 -1.895259 1 Pt fyzz 39 1.767590 1 Pt fxxz 38 -1.701288 1 Pt fxxy 12 0.675083 1 Pt pz 11 -0.649760 1 Pt py Vector 99 Occ=0.000000D+00 E= 2.213171D+00 MO Center= -1.4D-04, 2.3D-02, 2.2D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 2.065473 1 Pt px 16 2.046629 1 Pt px 52 1.611668 2 S s 89 -1.611403 3 S s 59 1.109240 2 S s 96 -1.109005 3 S s 40 -0.881191 1 Pt fxyy 42 -0.881325 1 Pt fxzz 51 -0.850970 2 S s 88 0.850799 3 S s Vector 100 Occ=0.000000D+00 E= 2.383137D+00 MO Center= 1.2D-04, 6.1D-03, 5.9D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.746841 1 Pt s 4 -4.837520 1 Pt s 28 -3.013958 1 Pt dyy 30 -3.014017 1 Pt dzz 52 -2.895921 2 S s 89 -2.895853 3 S s 66 -2.033234 2 S px 103 2.033048 3 S px 6 1.908697 1 Pt s 34 -1.430029 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.512087D+00 MO Center= 2.7D-04, -1.0D-02, -1.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.340387 1 Pt px 40 -4.052573 1 Pt fxyy 42 -4.052690 1 Pt fxzz 37 -3.007356 1 Pt fxxx 10 -1.856823 1 Pt px 16 -0.787267 1 Pt px 66 0.685688 2 S px 103 0.686042 3 S px 59 -0.663069 2 S s 96 0.662973 3 S s Vector 102 Occ=0.000000D+00 E= 2.536092D+00 MO Center= -2.4D-04, -3.3D-03, -3.2D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 17.328615 1 Pt s 25 -6.485618 1 Pt dxx 28 -5.692964 1 Pt dyy 30 -5.692949 1 Pt dzz 3 -4.521348 1 Pt s 31 -3.233559 1 Pt dxx 6 2.301879 1 Pt s 34 -2.246133 1 Pt dyy 36 -2.246135 1 Pt dzz 52 1.085210 2 S s Vector 103 Occ=0.000000D+00 E= 3.601191D+00 MO Center= 4.9D-04, 2.7D-02, 2.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.191987 1 Pt s 6 6.271589 1 Pt s 51 5.536055 2 S s 88 5.537176 3 S s 52 5.275579 2 S s 89 5.276680 3 S s 4 -4.582977 1 Pt s 28 -2.803519 1 Pt dyy 30 -2.803528 1 Pt dzz 31 -2.608347 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.625979D+00 MO Center= -4.3D-04, 2.5D-02, 2.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.935159 2 S s 89 -5.933950 3 S s 51 5.388930 2 S s 88 -5.387816 3 S s 81 -2.627536 2 S dyy 83 -2.627522 2 S dzz 118 2.627008 3 S dyy 120 2.626994 3 S dzz 78 -2.517732 2 S dxx 115 2.517200 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198779D+01 MO Center= 6.9D-04, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.645013 2 S s 88 3.646081 3 S s 5 2.727838 1 Pt s 6 2.590063 1 Pt s 52 2.421941 2 S s 89 2.422669 3 S s 49 -2.250844 2 S s 86 -2.251503 3 S s 72 -1.687386 2 S dxx 75 -1.691240 2 S dyy Vector 106 Occ=0.000000D+00 E= 1.201475D+01 MO Center= -6.3D-04, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.626334 2 S s 88 -3.625272 3 S s 52 2.685259 2 S s 89 -2.684494 3 S s 49 -2.253059 2 S s 86 2.252400 3 S s 72 -1.715170 2 S dxx 75 -1.707167 2 S dyy 77 -1.707169 2 S dzz 109 1.714673 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313323D+01 MO Center= -3.3D-06, -1.3D-02, -1.2D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.112664 1 Pt s 3 -14.006214 1 Pt s 19 -11.336822 1 Pt dxx 22 -11.383396 1 Pt dyy 24 -11.383397 1 Pt dzz 2 -6.334446 1 Pt s 1 2.406100 1 Pt s 5 1.698811 1 Pt s 6 -0.926102 1 Pt s 25 -0.836303 1 Pt dxx Vector 108 Occ=0.000000D+00 E= 1.701174D+01 MO Center= 1.6D-03, 2.8D-02, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700166 2 S pz 95 -0.700659 3 S pz 57 0.673746 2 S py 94 0.674221 3 S py 55 0.617066 2 S pz 92 0.617501 3 S pz 54 -0.593782 2 S py 91 -0.594201 3 S py 65 0.479618 2 S pz 102 0.479957 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701178D+01 MO Center= 1.6D-03, 2.8D-02, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699694 2 S py 94 0.700186 3 S py 58 0.673292 2 S pz 95 0.673765 3 S pz 54 -0.616648 2 S py 91 -0.617081 3 S py 55 -0.593379 2 S pz 92 -0.593796 3 S pz 64 -0.479305 2 S py 101 -0.479644 3 S py Vector 110 Occ=0.000000D+00 E= 1.702245D+01 MO Center= -1.6D-03, 2.8D-02, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701263 2 S pz 95 0.700770 3 S pz 57 0.674838 2 S py 94 -0.674364 3 S py 55 0.617559 2 S pz 92 -0.617124 3 S pz 54 -0.594288 2 S py 91 0.593870 3 S py 65 0.482587 2 S pz 102 -0.482249 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702255D+01 MO Center= -1.6D-03, 2.8D-02, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701189 2 S py 94 -0.700698 3 S py 58 0.674767 2 S pz 95 -0.674294 3 S pz 54 -0.617488 2 S py 91 0.617055 3 S py 55 -0.594220 2 S pz 92 0.593804 3 S pz 64 -0.482561 2 S py 101 0.482224 3 S py Vector 112 Occ=0.000000D+00 E= 1.716184D+01 MO Center= 2.2D-04, 2.8D-02, 2.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.985209 2 S px 93 0.985292 3 S px 53 -0.857989 2 S px 90 -0.858061 3 S px 63 -0.727378 2 S px 100 -0.727439 3 S px 66 0.520263 2 S px 103 0.520306 3 S px 13 0.415623 1 Pt px 69 -0.262977 2 S px Vector 113 Occ=0.000000D+00 E= 1.740072D+01 MO Center= -1.6D-04, 2.6D-02, 2.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.000106 1 Pt dxx 56 -1.004298 2 S px 93 1.004214 3 S px 52 -0.981527 2 S s 89 -0.981472 3 S s 5 0.922939 1 Pt s 53 0.859759 2 S px 90 -0.859687 3 S px 66 -0.832558 2 S px 103 0.832481 3 S px Vector 114 Occ=0.000000D+00 E= 4.936098D+01 MO Center= -3.4D-06, -1.3D-02, -1.2D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.099242 1 Pt pz 11 2.982965 1 Pt py 9 2.351702 1 Pt pz 8 -2.263471 1 Pt py 44 2.018538 1 Pt fyyz 46 2.018496 1 Pt fzzz 39 2.002365 1 Pt fxxz 43 -1.942764 1 Pt fyyy 45 -1.942812 1 Pt fyzz 38 -1.927240 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.936301D+01 MO Center= -3.4D-06, -1.2D-02, -1.2D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.098933 1 Pt py 12 2.982667 1 Pt pz 8 -2.351721 1 Pt py 9 -2.263489 1 Pt pz 43 -2.019080 1 Pt fyyy 45 -2.019105 1 Pt fyzz 38 -2.002616 1 Pt fxxy 44 -1.943355 1 Pt fyyz 46 -1.943327 1 Pt fzzz 39 -1.927482 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027778D+01 MO Center= -3.7D-06, -1.3D-02, -1.2D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.106219 1 Pt px 13 3.391846 1 Pt px 7 -3.274289 1 Pt px 40 -3.177242 1 Pt fxyy 42 -3.177253 1 Pt fxzz 37 -3.058639 1 Pt fxxx 16 -0.427893 1 Pt px 59 -0.350508 2 S s 96 0.350458 3 S s 52 0.241081 2 S s Vector 117 Occ=0.000000D+00 E= 7.955301D+01 MO Center= -3.3D-06, -1.3D-02, -1.2D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.417854 1 Pt s 2 -9.889081 1 Pt s 19 -9.582744 1 Pt dxx 22 -9.596308 1 Pt dyy 24 -9.596308 1 Pt dzz 3 -9.036694 1 Pt s 1 4.700331 1 Pt s 5 -1.085529 1 Pt s 6 -0.753963 1 Pt s 31 0.339740 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942343D+02 MO Center= 9.1D-04, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.377963 2 S s 85 1.378503 3 S s 49 -1.226659 2 S s 86 -1.227139 3 S s 47 -1.098298 2 S s 84 -1.098728 3 S s 51 0.831566 2 S s 88 0.831891 3 S s 5 0.622032 1 Pt s 6 0.615307 1 Pt s Vector 119 Occ=0.000000D+00 E= 1.942599D+02 MO Center= -8.6D-04, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378729 2 S s 85 -1.378190 3 S s 49 -1.228405 2 S s 86 1.227925 3 S s 47 -1.098776 2 S s 84 1.098346 3 S s 51 0.826517 2 S s 88 -0.826193 3 S s 52 0.628097 2 S s 89 -0.627862 3 S s Vector 120 Occ=0.000000D+00 E= 2.981977D+02 MO Center= -3.3D-06, -1.3D-02, -1.2D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.700587 1 Pt s 2 -4.557978 1 Pt s 19 -3.884514 1 Pt dxx 22 -3.889141 1 Pt dyy 24 -3.889141 1 Pt dzz 3 -3.533189 1 Pt s 1 3.417548 1 Pt s 5 -0.524811 1 Pt s 6 -0.304541 1 Pt s 28 0.156738 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 10 7 9 5 6 overlap 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.946 0.945 0.983 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 23 27 26 18 28 29 30 overlap 0.990 0.991 0.998 0.993 0.943 0.943 0.998 0.996 0.993 0.992 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 41 39 overlap 0.999 0.996 0.995 0.997 0.997 0.994 0.996 0.995 0.976 0.992 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 43 44 55 53 45 46 48 47 overlap 0.967 0.998 0.997 0.996 1.000 0.999 0.994 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 54 52 58 57 56 59 60 overlap 0.997 0.997 0.957 0.970 0.940 0.959 0.958 0.984 0.997 0.998 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.995 0.998 0.997 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 76 77 78 79 75 74 73 80 overlap 0.986 0.999 0.986 0.989 0.991 1.000 0.995 0.992 0.989 0.998 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 90 89 92 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 1.000 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 88 93 94 95 96 98 97 99 100 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7589 (Exact = 3.7500) center of mass -------------- x = 0.00000806 y = -0.00477786 z = -0.00459796 moments of inertia (a.u.) ------------------ 0.551624049754 -0.000162889511 -0.000156756105 -0.000162889511 1172.999470370960 -0.275609000009 -0.000156756105 -0.275609000009 1173.020631862452 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000104 -0.000915 -0.000519 0.001538 1 0 1 0 0.010849 -0.721824 -0.543968 1.276641 1 0 0 1 0.010453 -0.694639 -0.523480 1.228571 2 2 0 0 -19.552720 -338.173869 -268.258206 586.879355 2 1 1 0 -0.000013 -0.000030 -0.000048 0.000065 2 1 0 1 -0.000013 -0.000029 -0.000046 0.000062 2 0 2 0 -32.643817 -19.150586 -13.594345 0.101114 2 0 1 1 0.013350 -0.039390 -0.044568 0.097307 2 0 0 2 -32.644841 -19.147561 -13.590923 0.093643 Line search: step= 1.00 grad=-3.8D-03 hess= 1.2D-03 energy= -915.431408 mode=downhill new step= 1.60 predicted energy= -915.431837 -------- 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 Pt 78.0000 0.00000267 -0.01338936 -0.01288520 2 S 16.0000 -2.28699562 0.02859437 0.02751768 3 S 16.0000 2.28704424 0.02859405 0.02751737 Atomic Mass ----------- Pt 194.964800 S 31.972070 Effective nuclear repulsion energy (a.u.) 606.9613263712 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0018637889 -0.2444459972 -0.2352416812 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 83.5 Time prior to 1st pass: 83.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4323087651 -1.08D+03 2.87D-04 6.98D-03 84.5 2.74D-04 7.48D-03 d= 0,ls=0.0,diis 2 -915.4324162983 -1.08D-04 5.33D-05 1.14D-05 85.5 6.89D-05 1.01D-05 d= 0,ls=0.0,diis 3 -915.4324106507 5.65D-06 3.57D-05 2.26D-05 86.4 5.98D-05 2.59D-05 d= 0,ls=0.0,diis 4 -915.4324199873 -9.34D-06 1.03D-05 1.88D-06 87.4 1.13D-05 1.84D-06 d= 0,ls=0.0,diis 5 -915.4324208700 -8.83D-07 1.72D-06 1.88D-08 88.3 1.58D-06 1.43D-08 Total DFT energy = -915.432420870046 One electron energy = -1620.608527124630 Coulomb energy = 605.074393808686 Exchange-Corr. energy = -62.748599941404 Nuclear repulsion energy = 162.850312387302 Numeric. integr. density = 48.999999664081 Total iterative time = 4.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914925D+01 MO Center= 2.3D+00, 2.9D-02, 2.8D-02, r^2= 2.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.653861 3 S s 84 0.410706 3 S s Vector 2 Occ=1.000000D+00 E=-8.914925D+01 MO Center= -2.3D+00, 2.9D-02, 2.8D-02, r^2= 2.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.653861 2 S s 47 0.410706 2 S s Vector 3 Occ=1.000000D+00 E=-8.228961D+00 MO Center= 2.0D+00, 2.9D-02, 2.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.569294 3 S s 86 0.504986 3 S s 85 -0.309987 3 S s 50 -0.151148 2 S s 49 -0.134113 2 S s 84 -0.115648 3 S s 48 0.082329 2 S s 47 0.030715 2 S s 88 0.026164 3 S s Vector 4 Occ=1.000000D+00 E=-8.228958D+00 MO Center= -2.0D+00, 2.9D-02, 2.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.569324 2 S s 49 0.504989 2 S s 48 -0.309988 2 S s 87 0.151258 3 S s 86 0.134127 3 S s 47 -0.115648 2 S s 85 -0.082331 3 S s 84 -0.030715 3 S s 51 0.026215 2 S s Vector 5 Occ=1.000000D+00 E=-6.195925D+00 MO Center= 2.2D+00, 2.9D-02, 2.8D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.505366 3 S pz 94 0.486301 3 S py 92 -0.270627 3 S pz 91 0.260418 3 S py 58 0.063875 2 S pz 57 -0.061465 2 S py 102 -0.042476 3 S pz 101 0.040874 3 S py 55 0.034207 2 S pz 54 -0.032917 2 S py Vector 6 Occ=1.000000D+00 E=-6.195923D+00 MO Center= -2.2D+00, 2.9D-02, 2.8D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.505367 2 S pz 57 0.486302 2 S py 55 -0.270627 2 S pz 54 0.260417 2 S py 95 -0.063880 3 S pz 94 0.061472 3 S py 65 -0.042472 2 S pz 64 0.040870 2 S py 92 -0.034206 3 S pz 91 0.032917 3 S py Vector 7 Occ=1.000000D+00 E=-6.195918D+00 MO Center= 2.2D+00, 2.9D-02, 2.8D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.504854 3 S py 95 0.485809 3 S pz 91 0.270353 3 S py 92 0.260154 3 S pz 57 -0.064444 2 S py 58 -0.062011 2 S pz 101 0.042433 3 S py 102 0.040833 3 S pz 54 -0.034512 2 S py 55 -0.033209 2 S pz Vector 8 Occ=1.000000D+00 E=-6.195916D+00 MO Center= -2.2D+00, 2.9D-02, 2.8D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.504855 2 S py 58 0.485810 2 S pz 54 0.270353 2 S py 55 0.260154 2 S pz 94 0.064449 3 S py 95 0.062019 3 S pz 64 0.042429 2 S py 65 0.040829 2 S pz 91 0.034511 3 S py 92 0.033210 3 S pz Vector 9 Occ=1.000000D+00 E=-6.182386D+00 MO Center= 5.8D-01, 2.9D-02, 2.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.558885 3 S px 56 -0.431978 2 S px 90 0.299253 3 S px 53 -0.231317 2 S px 100 0.047544 3 S px 63 -0.036901 2 S px Vector 10 Occ=1.000000D+00 E=-6.182377D+00 MO Center= -5.8D-01, 2.9D-02, 2.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.558985 2 S px 93 0.432107 3 S px 53 0.299244 2 S px 90 0.231305 3 S px 63 0.046966 2 S px 100 0.036153 3 S px Vector 11 Occ=1.000000D+00 E=-4.205971D+00 MO Center= 2.7D-06, -1.3D-02, -1.3D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032506 1 Pt s 2 -0.902025 1 Pt s 4 0.308378 1 Pt s 1 0.305192 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.456989D+00 MO Center= 2.3D-06, -1.3D-02, -1.3D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489321 1 Pt px 7 0.457638 1 Pt px 13 0.122945 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.435416D+00 MO Center= 2.7D-06, -1.3D-02, -1.3D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355357 1 Pt py 12 0.341985 1 Pt pz 8 0.331160 1 Pt py 9 0.318698 1 Pt pz 14 0.086141 1 Pt py 15 0.082899 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.435174D+00 MO Center= 2.7D-06, -1.3D-02, -1.3D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355333 1 Pt pz 11 -0.341961 1 Pt py 9 0.331147 1 Pt pz 8 -0.318686 1 Pt py 15 0.086171 1 Pt pz 14 -0.082929 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.806001D-01 MO Center= 7.8D-05, 2.4D-02, 2.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.506767 2 S s 88 0.506780 3 S s 50 -0.255807 2 S s 87 -0.255813 3 S s 52 0.202276 2 S s 89 0.202280 3 S s 49 -0.155340 2 S s 86 -0.155344 3 S s 3 -0.129027 1 Pt s 25 0.097710 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.628501D-01 MO Center= -1.7D-05, 2.8D-02, 2.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530301 2 S s 88 -0.530292 3 S s 50 -0.265852 2 S s 87 0.265847 3 S s 52 0.199024 2 S s 89 -0.199016 3 S s 49 -0.161589 2 S s 86 0.161586 3 S s 10 0.074721 1 Pt px 48 0.075041 2 S s Vector 17 Occ=1.000000D+00 E=-6.425676D-01 MO Center= -3.9D-05, 1.4D-02, 1.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.370449 1 Pt dxx 66 0.307260 2 S px 103 -0.307251 3 S px 25 0.245968 1 Pt dxx 3 -0.222901 1 Pt s 22 -0.199579 1 Pt dyy 24 -0.199602 1 Pt dzz 51 -0.154685 2 S s 88 -0.154678 3 S s 63 0.153041 2 S px Vector 18 Occ=1.000000D+00 E=-6.100885D-01 MO Center= -3.8D-05, 3.7D-03, 3.6D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.579232 1 Pt dxy 21 0.557433 1 Pt dxz 26 0.302261 1 Pt dxy 27 0.290885 1 Pt dxz 67 -0.214263 2 S py 104 0.214253 3 S py 68 -0.206199 2 S pz 105 0.206190 3 S pz 64 -0.103591 2 S py 101 0.103586 3 S py Vector 19 Occ=1.000000D+00 E=-6.098725D-01 MO Center= -3.7D-05, 5.6D-03, 5.4D-03, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.578300 1 Pt dxz 20 0.556537 1 Pt dxy 27 -0.301930 1 Pt dxz 26 0.290568 1 Pt dxy 68 0.215439 2 S pz 105 -0.215430 3 S pz 67 -0.207332 2 S py 104 0.207323 3 S py 65 0.104165 2 S pz 102 -0.104160 3 S pz Vector 20 Occ=1.000000D+00 E=-5.593539D-01 MO Center= 1.9D-04, 3.7D-02, 3.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.323802 2 S pz 105 -0.323827 3 S pz 67 0.311638 2 S py 104 0.311662 3 S py 65 -0.155716 2 S pz 102 -0.155728 3 S pz 64 0.149866 2 S py 101 0.149878 3 S py 71 -0.126160 2 S pz 108 -0.126170 3 S pz Vector 21 Occ=1.000000D+00 E=-5.592732D-01 MO Center= 1.9D-04, 3.2D-02, 3.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324996 2 S py 104 0.325021 3 S py 68 0.312787 2 S pz 105 0.312811 3 S pz 64 0.156320 2 S py 101 0.156333 3 S py 65 0.150448 2 S pz 102 0.150460 3 S pz 70 0.126534 2 S py 107 0.126544 3 S py Vector 22 Occ=1.000000D+00 E=-5.450750D-01 MO Center= 7.6D-06, -2.4D-02, -2.3D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.602987 1 Pt dyy 24 -0.602987 1 Pt dzz 28 0.295922 1 Pt dyy 30 -0.295922 1 Pt dzz 34 0.098772 1 Pt dyy 36 -0.098772 1 Pt dzz 23 -0.046262 1 Pt dyz 68 0.033834 2 S pz 105 0.033841 3 S pz 67 -0.032562 2 S py Vector 23 Occ=1.000000D+00 E=-5.384172D-01 MO Center= 1.3D-04, 3.4D-02, 3.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.443117 2 S px 103 0.443135 3 S px 63 0.208895 2 S px 100 0.208905 3 S px 69 0.164691 2 S px 106 0.164693 3 S px 16 -0.156246 1 Pt px 10 0.153036 1 Pt px 56 -0.144224 2 S px 93 -0.144231 3 S px Vector 24 Occ=1.000000D+00 E=-4.926154D-01 MO Center= -1.0D-04, 1.0D-02, 9.8D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.645881 1 Pt dxz 20 0.621479 1 Pt dxy 27 -0.318276 1 Pt dxz 26 0.306252 1 Pt dxy 68 -0.254625 2 S pz 105 0.254601 3 S pz 67 0.245006 2 S py 104 -0.244982 3 S py 65 -0.124679 2 S pz 102 0.124668 3 S pz Vector 25 Occ=1.000000D+00 E=-4.925849D-01 MO Center= -1.0D-04, -6.9D-04, -6.6D-04, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.644903 1 Pt dxy 21 0.620538 1 Pt dxz 26 0.317872 1 Pt dxy 27 0.305862 1 Pt dxz 67 0.253278 2 S py 104 -0.253251 3 S py 68 0.243708 2 S pz 105 -0.243683 3 S pz 64 0.124040 2 S py 101 -0.124027 3 S py Vector 26 Occ=1.000000D+00 E=-4.911550D-01 MO Center= -4.9D-05, -1.3D-02, -1.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.518838 1 Pt s 19 -0.494982 1 Pt dxx 3 -0.398931 1 Pt s 25 -0.247865 1 Pt dxx 2 0.234674 1 Pt s 22 0.231904 1 Pt dyy 24 0.232157 1 Pt dzz 6 0.207329 1 Pt s 28 0.135076 1 Pt dyy 30 0.135201 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.193169D-01 MO Center= 3.3D-06, -1.6D-02, -1.5D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.171025 1 Pt dyz 29 0.599517 1 Pt dyz 35 0.263611 1 Pt dyz 82 0.028167 2 S dyz 119 0.028165 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.173199D-01 MO Center= 4.7D-05, -6.1D-02, -5.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.209108 1 Pt s 5 0.703962 1 Pt s 69 -0.341418 2 S px 106 0.341417 3 S px 3 -0.339050 1 Pt s 19 0.339111 1 Pt dxx 66 -0.310696 2 S px 103 0.310695 3 S px 52 -0.260123 2 S s 89 -0.260131 3 S s Vector 29 Occ=0.000000D+00 E=-1.808026D-01 MO Center= 1.1D-05, -1.4D-02, -1.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.751260 1 Pt pz 17 0.722815 1 Pt py 15 -0.234862 1 Pt pz 14 0.225970 1 Pt py 12 0.199668 1 Pt pz 11 -0.192108 1 Pt py 80 -0.119845 2 S dxz 117 0.119844 3 S dxz 71 0.118397 2 S pz 108 0.118392 3 S pz Vector 30 Occ=0.000000D+00 E=-1.805524D-01 MO Center= 1.2D-05, 6.6D-02, 6.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.749131 1 Pt py 18 0.720764 1 Pt pz 6 0.264466 1 Pt s 14 0.233241 1 Pt py 15 0.224409 1 Pt pz 11 -0.198490 1 Pt py 12 -0.190974 1 Pt pz 70 -0.118528 2 S py 79 0.118243 2 S dxy 107 -0.118524 3 S py Vector 31 Occ=0.000000D+00 E=-1.203541D-01 MO Center= 1.1D-04, -1.1D-02, -1.0D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.532754 2 S s 96 -1.532824 3 S s 16 0.568461 1 Pt px 69 0.326132 2 S px 106 0.326164 3 S px 51 -0.304058 2 S s 88 0.304058 3 S s 52 -0.234471 2 S s 89 0.234483 3 S s 50 0.098474 2 S s Vector 32 Occ=0.000000D+00 E=-1.113871D-01 MO Center= -7.4D-05, 1.5D-02, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.526679 2 S s 96 1.526608 3 S s 31 -0.726460 1 Pt dxx 4 -0.619246 1 Pt s 6 -0.549637 1 Pt s 69 0.507139 2 S px 106 -0.507113 3 S px 34 -0.478912 1 Pt dyy 36 -0.478909 1 Pt dzz 3 0.403026 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.169664D-02 MO Center= 1.8D-04, -1.4D-02, -1.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.807363 2 S py 98 0.807396 3 S py 62 0.780707 2 S pz 99 0.780738 3 S pz 17 -0.596304 1 Pt py 18 -0.576602 1 Pt pz 6 -0.416540 1 Pt s 70 -0.188770 2 S py 107 -0.188782 3 S py 60 0.187016 2 S px Vector 34 Occ=0.000000D+00 E=-7.159309D-02 MO Center= 1.8D-04, 4.7D-02, 4.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.815313 2 S pz 99 -0.815352 3 S pz 61 0.788318 2 S py 98 0.788356 3 S py 18 0.599055 1 Pt pz 17 -0.579235 1 Pt py 71 0.191497 2 S pz 108 0.191509 3 S pz 70 -0.185151 2 S py 107 -0.185163 3 S py Vector 35 Occ=0.000000D+00 E=-6.408891D-02 MO Center= 3.5D-04, 1.2D-01, 1.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.427563 1 Pt s 60 -1.382755 2 S px 97 1.382889 3 S px 59 -0.423909 2 S s 96 -0.424009 3 S s 69 0.421294 2 S px 106 -0.421294 3 S px 52 0.326452 2 S s 89 0.326446 3 S s 66 0.158264 2 S px Vector 36 Occ=0.000000D+00 E=-6.211927D-02 MO Center= -1.2D-04, 5.0D-02, 4.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.789985 2 S py 98 -0.789943 3 S py 62 0.764351 2 S pz 99 -0.764311 3 S pz 70 -0.220831 2 S py 107 0.220819 3 S py 71 -0.213674 2 S pz 108 0.213662 3 S pz 60 -0.129024 2 S px 97 -0.128977 3 S px Vector 37 Occ=0.000000D+00 E=-6.201833D-02 MO Center= -1.3D-04, 2.9D-02, 2.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.791742 2 S pz 99 0.791695 3 S pz 61 0.766025 2 S py 98 -0.765981 3 S py 71 0.222327 2 S pz 108 -0.222314 3 S pz 70 -0.215096 2 S py 107 0.215084 3 S py 68 0.115185 2 S pz 105 -0.115182 3 S pz Vector 38 Occ=0.000000D+00 E=-5.340325D-02 MO Center= -3.1D-04, 7.3D-02, 7.0D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.977438 2 S s 96 -1.977291 3 S s 16 1.740018 1 Pt px 60 1.740882 2 S px 97 1.740701 3 S px 52 0.225260 2 S s 89 -0.225306 3 S s 78 -0.204260 2 S dxx 115 0.204262 3 S dxx 69 0.178098 2 S px Vector 39 Occ=0.000000D+00 E= 2.807678D-02 MO Center= -6.7D-05, -1.0D-01, -9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.994063 1 Pt px 59 4.516288 2 S s 96 -4.515637 3 S s 69 1.782385 2 S px 106 1.782311 3 S px 52 1.544758 2 S s 89 -1.544644 3 S s 60 0.764806 2 S px 97 0.764564 3 S px 78 -0.261030 2 S dxx Vector 40 Occ=0.000000D+00 E= 2.808571D-02 MO Center= 7.4D-06, -1.0D-03, -9.6D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.789514 1 Pt dyy 36 -0.789514 1 Pt dzz 81 0.272554 2 S dyy 83 -0.272546 2 S dzz 118 0.272547 3 S dyy 120 -0.272556 3 S dzz 28 -0.262129 1 Pt dyy 30 0.262130 1 Pt dzz 22 -0.207847 1 Pt dyy 24 0.207847 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.464006D-02 MO Center= 1.1D-05, 6.2D-05, 6.0D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.542404 1 Pt dyz 82 0.570409 2 S dyz 119 0.570414 3 S dyz 29 -0.556607 1 Pt dyz 23 -0.441535 1 Pt dyz 76 0.136519 2 S dyz 113 0.136520 3 S dyz 6 -0.057382 1 Pt s 34 0.038848 1 Pt dyy Vector 42 Occ=0.000000D+00 E= 4.932413D-02 MO Center= 3.2D-05, -7.0D-02, -6.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.210732 1 Pt s 59 -6.243116 2 S s 96 -6.243225 3 S s 4 -3.408461 1 Pt s 60 -3.320741 2 S px 97 3.320714 3 S px 34 -3.094683 1 Pt dyy 36 -3.094861 1 Pt dzz 31 -2.782683 1 Pt dxx 25 -1.732701 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 6.081102D-02 MO Center= 6.8D-05, 6.2D-03, 6.0D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.373922 1 Pt dxz 32 1.322155 1 Pt dxy 71 -0.509389 2 S pz 108 0.509373 3 S pz 70 0.490195 2 S py 107 -0.490180 3 S py 27 0.401724 1 Pt dxz 80 0.388731 2 S dxz 117 0.388762 3 S dxz 26 -0.386588 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 6.133693D-02 MO Center= 5.1D-05, 4.8D-02, 4.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.371086 1 Pt dxy 33 1.319426 1 Pt dxz 16 1.089522 1 Pt px 59 0.724666 2 S s 96 -0.723841 3 S s 70 0.504732 2 S py 107 -0.504713 3 S py 71 0.485716 2 S pz 108 -0.485697 3 S pz 26 -0.398449 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.124511D-01 MO Center= 1.3D-04, 3.0D-02, 2.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.542647 2 S dyy 83 -0.542647 2 S dzz 118 -0.542674 3 S dyy 120 0.542674 3 S dzz 75 0.124425 2 S dyy 77 -0.124425 2 S dzz 112 -0.124431 3 S dyy 114 0.124431 3 S dzz 40 -0.069432 1 Pt fxyy 42 0.069432 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.125334D-01 MO Center= 1.2D-04, 3.0D-02, 2.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.085391 2 S dyz 119 -1.085440 3 S dyz 76 0.248893 2 S dyz 113 -0.248905 3 S dyz 41 -0.134223 1 Pt fxyz 79 0.040840 2 S dxy 116 0.040844 3 S dxy 80 0.039304 2 S dxz 117 0.039309 3 S dxz Vector 47 Occ=0.000000D+00 E= 1.157542D-01 MO Center= 5.7D-04, 1.1D-02, 1.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.677618 1 Pt s 52 -3.349947 2 S s 89 -3.350093 3 S s 69 -2.608970 2 S px 106 2.609230 3 S px 60 1.891720 2 S px 97 -1.892262 3 S px 4 -1.658352 1 Pt s 31 1.310354 1 Pt dxx 25 -1.037509 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.251869D-01 MO Center= -4.4D-04, 1.5D-02, 1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.735523 2 S s 96 -2.735096 3 S s 16 2.412563 1 Pt px 60 2.359181 2 S px 97 2.358809 3 S px 69 -1.170579 2 S px 106 -1.170268 3 S px 52 -0.796480 2 S s 89 0.795927 3 S s 13 -0.761650 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.300385D-01 MO Center= -8.1D-06, 1.3D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.240376 2 S py 107 1.240381 3 S py 71 1.213313 2 S pz 108 1.213318 3 S pz 61 -0.861740 2 S py 98 -0.861759 3 S py 62 -0.842860 2 S pz 99 -0.842877 3 S pz 67 -0.412570 2 S py 104 -0.412576 3 S py Vector 50 Occ=0.000000D+00 E= 1.300653D-01 MO Center= 1.0D-05, 3.1D-02, 2.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.250705 2 S pz 108 -1.250694 3 S pz 70 1.223091 2 S py 107 1.223078 3 S py 62 0.863967 2 S pz 99 0.863962 3 S pz 61 -0.844970 2 S py 98 -0.844963 3 S py 68 0.416616 2 S pz 105 0.416615 3 S pz Vector 51 Occ=0.000000D+00 E= 1.568723D-01 MO Center= 5.6D-05, 2.8D-02, 2.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.462225 2 S pz 108 1.462308 3 S pz 70 1.396140 2 S py 107 -1.396219 3 S py 62 1.160179 2 S pz 99 -1.160164 3 S pz 61 -1.107757 2 S py 98 1.107743 3 S py 68 0.461080 2 S pz 105 -0.461109 3 S pz Vector 52 Occ=0.000000D+00 E= 1.569406D-01 MO Center= 8.7D-05, 6.9D-02, 6.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.460677 2 S py 107 -1.460796 3 S py 71 1.394638 2 S pz 108 -1.394752 3 S pz 61 -1.157480 2 S py 98 1.157458 3 S py 62 -1.105137 2 S pz 99 1.105115 3 S pz 67 -0.460446 2 S py 104 0.460492 3 S py Vector 53 Occ=0.000000D+00 E= 1.621695D-01 MO Center= -1.1D-04, 2.4D-02, 2.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.953943 1 Pt s 4 -3.703096 1 Pt s 31 -3.286643 1 Pt dxx 28 -1.774197 1 Pt dyy 30 -1.773425 1 Pt dzz 69 1.779826 2 S px 106 -1.779597 3 S px 34 -1.725330 1 Pt dyy 36 -1.727701 1 Pt dzz 59 1.618473 2 S s Vector 54 Occ=0.000000D+00 E= 1.681820D-01 MO Center= -6.2D-05, -6.2D-02, -6.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.778134 1 Pt pz 17 0.748831 1 Pt py 80 0.642805 2 S dxz 117 -0.642798 3 S dxz 79 -0.618597 2 S dxy 116 0.618591 3 S dxy 15 0.472508 1 Pt pz 14 -0.454715 1 Pt py 71 0.413944 2 S pz 108 0.413678 3 S pz Vector 55 Occ=0.000000D+00 E= 1.694025D-01 MO Center= -5.4D-05, -4.2D-02, -4.1D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.671339 1 Pt s 4 -1.715689 1 Pt s 31 -1.190194 1 Pt dxx 6 1.169530 1 Pt s 52 -0.914937 2 S s 89 -0.914982 3 S s 34 -0.898692 1 Pt dyy 36 -0.889254 1 Pt dzz 28 -0.813175 1 Pt dyy 30 -0.816092 1 Pt dzz Vector 56 Occ=0.000000D+00 E= 1.777325D-01 MO Center= -8.0D-05, 9.8D-02, 9.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.637590 1 Pt dyy 36 -0.637600 1 Pt dzz 81 -0.457360 2 S dyy 83 0.457363 2 S dzz 118 -0.457328 3 S dyy 120 0.457331 3 S dzz 18 -0.225839 1 Pt pz 17 0.217348 1 Pt py 80 0.196941 2 S dxz 117 -0.196935 3 S dxz Vector 57 Occ=0.000000D+00 E= 1.802696D-01 MO Center= -7.5D-05, 8.5D-02, 8.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.334866 1 Pt dyz 82 -0.913449 2 S dyz 119 -0.913388 3 S dyz 29 -0.390829 1 Pt dyz 23 -0.261143 1 Pt dyz 76 -0.215859 2 S dyz 113 -0.215846 3 S dyz 5 0.212971 1 Pt s 6 0.213896 1 Pt s 17 0.183627 1 Pt py Vector 58 Occ=0.000000D+00 E= 1.846094D-01 MO Center= 1.1D-04, 5.4D-02, 5.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.379966 1 Pt px 69 1.936761 2 S px 106 1.936755 3 S px 59 1.912207 2 S s 96 -1.912190 3 S s 52 -0.785379 2 S s 89 0.785670 3 S s 78 0.546575 2 S dxx 115 -0.546616 3 S dxx 66 -0.540145 2 S px Vector 59 Occ=0.000000D+00 E= 3.504987D-01 MO Center= 3.3D-03, -1.0D-01, -9.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 9.203631 1 Pt px 52 7.938587 2 S s 89 -7.957103 3 S s 59 3.819027 2 S s 96 -3.791162 3 S s 69 2.808111 2 S px 106 2.813533 3 S px 51 -2.121645 2 S s 88 2.127458 3 S s 81 -1.326176 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.513523D-01 MO Center= -3.4D-03, -5.1D-02, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.923204 1 Pt s 5 8.681710 1 Pt s 4 -7.958153 1 Pt s 34 -6.170481 1 Pt dyy 36 -6.170573 1 Pt dzz 59 -5.507058 2 S s 96 -5.526095 3 S s 31 -5.055222 1 Pt dxx 25 -3.804123 1 Pt dxx 52 3.814891 2 S s Vector 61 Occ=0.000000D+00 E= 3.782721D-01 MO Center= 1.5D-04, -6.6D-03, -6.4D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.018054 1 Pt pz 14 1.942034 1 Pt py 12 0.841805 1 Pt pz 11 -0.810094 1 Pt py 18 0.725848 1 Pt pz 17 -0.698505 1 Pt py 62 -0.473552 2 S pz 99 -0.473678 3 S pz 39 0.467219 1 Pt fxxz 61 0.455714 2 S py Vector 62 Occ=0.000000D+00 E= 3.791424D-01 MO Center= 1.2D-04, -5.8D-02, -5.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.775042 1 Pt s 5 2.715210 1 Pt s 4 -2.219411 1 Pt s 14 -1.954599 1 Pt py 15 -1.880966 1 Pt pz 34 -1.644769 1 Pt dyy 36 -1.644552 1 Pt dzz 59 -1.428350 2 S s 96 -1.427834 3 S s 31 -1.198837 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.045187D-01 MO Center= -1.2D-04, -1.0D-03, -9.6D-04, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.200715 1 Pt dxz 32 2.117812 1 Pt dxy 71 -0.973546 2 S pz 108 0.973404 3 S pz 70 0.936872 2 S py 107 -0.936736 3 S py 80 -0.819900 2 S dxz 117 -0.819819 3 S dxz 79 0.789014 2 S dxy 116 0.788935 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.060413D-01 MO Center= -9.1D-05, 6.7D-02, 6.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.206910 1 Pt dxy 33 2.123773 1 Pt dxz 16 1.714681 1 Pt px 52 1.349925 2 S s 89 -1.350259 3 S s 70 0.953624 2 S py 107 -0.953503 3 S py 71 0.917699 2 S pz 108 -0.917583 3 S pz 79 0.811038 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.319177D-01 MO Center= 3.0D-05, 4.8D-02, 4.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.057394 1 Pt s 4 -3.850410 1 Pt s 6 3.178639 1 Pt s 31 -3.081297 1 Pt dxx 28 -1.748499 1 Pt dyy 30 -1.748490 1 Pt dzz 34 -1.482879 1 Pt dyy 36 -1.482952 1 Pt dzz 25 -1.289005 1 Pt dxx 69 -0.789668 2 S px Vector 66 Occ=0.000000D+00 E= 5.423986D-01 MO Center= 1.4D-04, -1.9D-02, -1.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.177352 2 S s 89 -9.177339 3 S s 31 8.743052 1 Pt dxx 5 3.657138 1 Pt s 6 -3.566614 1 Pt s 69 -3.286875 2 S px 106 3.286985 3 S px 60 1.605444 2 S px 97 -1.605585 3 S px 51 1.568118 2 S s Vector 67 Occ=0.000000D+00 E= 7.244173D-01 MO Center= -7.6D-05, -5.8D-03, -5.6D-03, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.650385 1 Pt px 52 3.163345 2 S s 89 -3.162795 3 S s 69 1.603260 2 S px 106 1.603056 3 S px 10 -1.375431 1 Pt px 16 1.261530 1 Pt px 51 -1.057948 2 S s 88 1.057888 3 S s 37 -0.872319 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.225225D-01 MO Center= -1.7D-05, -1.4D-02, -1.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.697236 1 Pt s 4 -23.270725 1 Pt s 6 14.875274 1 Pt s 25 -12.304272 1 Pt dxx 28 -11.912252 1 Pt dyy 30 -11.912242 1 Pt dzz 31 -9.493735 1 Pt dxx 34 -8.336329 1 Pt dyy 36 -8.336343 1 Pt dzz 3 4.514413 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.103885D+00 MO Center= 2.8D-06, -1.3D-02, -1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443047 1 Pt dyy 30 -1.443045 1 Pt dzz 22 -0.948496 1 Pt dyy 24 0.948496 1 Pt dzz 34 -0.690350 1 Pt dyy 36 0.690351 1 Pt dzz 29 -0.110715 1 Pt dyz 23 0.072772 1 Pt dyz 35 0.052966 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.123446D+00 MO Center= 2.7D-06, -1.3D-02, -1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873749 1 Pt dyz 23 -1.913998 1 Pt dyz 35 -1.365475 1 Pt dyz 28 0.061004 1 Pt dyy 30 -0.049237 1 Pt dzz 22 -0.037590 1 Pt dyy 24 0.035834 1 Pt dzz 82 0.032856 2 S dyz 119 0.032859 3 S dyz 36 0.030395 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.141086D+00 MO Center= 2.4D-04, -1.9D-02, -1.9D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 4.281617 2 S s 89 -4.282621 3 S s 16 2.505820 1 Pt px 26 1.555967 1 Pt dxy 27 1.497378 1 Pt dxz 81 -1.375112 2 S dyy 83 -1.375095 2 S dzz 118 1.375467 3 S dyy 120 1.375450 3 S dzz 78 -1.242629 2 S dxx Vector 72 Occ=0.000000D+00 E= 1.143811D+00 MO Center= 1.2D-04, 1.0D-03, 1.0D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.120795 1 Pt dxz 26 2.040934 1 Pt dxy 21 1.331035 1 Pt dxz 33 1.300077 1 Pt dxz 20 -1.280913 1 Pt dxy 32 -1.251121 1 Pt dxy 68 0.251976 2 S pz 105 -0.252083 3 S pz 67 -0.242487 2 S py 104 0.242591 3 S py Vector 73 Occ=0.000000D+00 E= 1.147447D+00 MO Center= 2.0D-04, 3.6D-02, 3.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 4.581842 2 S s 89 -4.582729 3 S s 16 3.014704 1 Pt px 26 -1.441411 1 Pt dxy 81 -1.405443 2 S dyy 83 -1.405448 2 S dzz 118 1.405787 3 S dyy 120 1.405793 3 S dzz 27 -1.387131 1 Pt dxz 78 -1.292906 2 S dxx Vector 74 Occ=0.000000D+00 E= 1.163691D+00 MO Center= -1.5D-04, 2.9D-02, 2.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.510201 1 Pt fxxy 39 1.453485 1 Pt fxxz 5 -1.209062 1 Pt s 6 -0.910492 1 Pt s 4 0.895497 1 Pt s 52 -0.836671 2 S s 89 -0.836115 3 S s 31 0.644847 1 Pt dxx 28 0.420364 1 Pt dyy 30 0.422265 1 Pt dzz Vector 75 Occ=0.000000D+00 E= 1.163851D+00 MO Center= -1.5D-04, -1.2D-03, -1.2D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.515955 1 Pt fxxz 38 1.459022 1 Pt fxxy 68 -0.410733 2 S pz 105 -0.410652 3 S pz 43 -0.401195 1 Pt fyyy 46 0.401996 1 Pt fzzz 65 0.397300 2 S pz 67 0.395307 2 S py 102 0.397218 3 S pz 104 0.395229 3 S py Vector 76 Occ=0.000000D+00 E= 1.169520D+00 MO Center= 4.4D-07, -2.6D-02, -2.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.921630 1 Pt fxyy 42 -1.921631 1 Pt fxzz 41 -0.147432 1 Pt fxyz 27 0.137440 1 Pt dxz 26 -0.132276 1 Pt dxy 33 -0.108373 1 Pt dxz 32 0.104300 1 Pt dxy 21 -0.081688 1 Pt dxz 20 0.078618 1 Pt dxy 75 0.062013 2 S dyy Vector 77 Occ=0.000000D+00 E= 1.188120D+00 MO Center= 2.4D-07, -2.1D-02, -2.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.845610 1 Pt fxyz 76 0.127343 2 S dyz 113 -0.127331 3 S dyz 26 -0.094751 1 Pt dxy 27 -0.091190 1 Pt dxz 32 0.081979 1 Pt dxy 33 0.078898 1 Pt dxz 42 -0.076812 1 Pt fxzz 40 0.070710 1 Pt fxyy 20 0.054746 1 Pt dxy Vector 78 Occ=0.000000D+00 E= 1.203855D+00 MO Center= 7.2D-07, -1.3D-02, -1.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.777023 1 Pt fyzz 44 -1.587172 1 Pt fyyz 43 -0.549730 1 Pt fyyy 46 0.484809 1 Pt fzzz 39 0.265096 1 Pt fxxz 38 -0.255290 1 Pt fxxy 68 0.084283 2 S pz 105 0.084276 3 S pz 67 -0.081165 2 S py 104 -0.081158 3 S py Vector 79 Occ=0.000000D+00 E= 1.203882D+00 MO Center= -4.2D-08, -8.1D-03, -7.8D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.774311 1 Pt fyyz 45 1.584516 1 Pt fyzz 5 0.747967 1 Pt s 6 0.672057 1 Pt s 46 -0.550967 1 Pt fzzz 4 -0.534076 1 Pt s 43 -0.486150 1 Pt fyyy 52 0.432130 2 S s 89 0.432042 3 S s 31 -0.294997 1 Pt dxx Vector 80 Occ=0.000000D+00 E= 1.219142D+00 MO Center= -3.8D-04, -3.4D-02, -3.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 13.223375 1 Pt s 6 12.772905 1 Pt s 4 -9.353275 1 Pt s 52 7.133162 2 S s 89 7.131158 3 S s 25 -5.140888 1 Pt dxx 31 -4.664829 1 Pt dxx 34 -4.599396 1 Pt dyy 36 -4.599478 1 Pt dzz 28 -4.162771 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.328408D+00 MO Center= 2.2D-04, 2.7D-02, 2.6D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.763137 2 S s 89 -5.764050 3 S s 16 2.160510 1 Pt px 78 -1.916334 2 S dxx 115 1.916563 3 S dxx 81 -1.880523 2 S dyy 83 -1.880516 2 S dzz 118 1.880764 3 S dyy 120 1.880757 3 S dzz 50 -0.762972 2 S s Vector 82 Occ=0.000000D+00 E= 1.417566D+00 MO Center= 7.0D-04, 2.7D-02, 2.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.995173 2 S pz 105 0.995477 3 S pz 67 0.957528 2 S py 104 -0.957820 3 S py 65 0.881125 2 S pz 102 -0.881396 3 S pz 64 -0.847794 2 S py 101 0.848054 3 S py 71 0.841249 2 S pz 108 -0.841465 3 S pz Vector 83 Occ=0.000000D+00 E= 1.417767D+00 MO Center= 7.1D-04, 2.2D-02, 2.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.994423 2 S py 104 -0.994734 3 S py 68 0.956806 2 S pz 105 -0.957105 3 S pz 64 -0.880343 2 S py 101 0.880620 3 S py 65 -0.847041 2 S pz 102 0.847308 3 S pz 70 -0.840317 2 S py 107 0.840537 3 S py Vector 84 Occ=0.000000D+00 E= 1.439978D+00 MO Center= -6.5D-04, 2.5D-02, 2.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.922095 2 S py 104 -0.921765 3 S py 68 -0.887499 2 S pz 105 -0.887182 3 S pz 38 0.870591 1 Pt fxxy 39 0.837929 1 Pt fxxz 64 0.814030 2 S py 101 0.813742 3 S py 65 0.783489 2 S pz 102 0.783212 3 S pz Vector 85 Occ=0.000000D+00 E= 1.440219D+00 MO Center= -6.4D-04, 2.2D-02, 2.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.921254 2 S pz 105 0.920932 3 S pz 67 -0.886691 2 S py 104 -0.886380 3 S py 39 -0.873292 1 Pt fxxz 38 0.840527 1 Pt fxxy 65 -0.813288 2 S pz 102 -0.813005 3 S pz 64 0.782775 2 S py 101 0.782503 3 S py Vector 86 Occ=0.000000D+00 E= 1.547274D+00 MO Center= -1.2D-04, -1.6D-03, -1.6D-03, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.416576 1 Pt s 4 -11.316917 1 Pt s 31 -8.146847 1 Pt dxx 6 7.805790 1 Pt s 52 6.766238 2 S s 89 6.765891 3 S s 28 -6.378101 1 Pt dyy 30 -6.378120 1 Pt dzz 25 -3.809448 1 Pt dxx 34 -3.614359 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.730914D+00 MO Center= 3.9D-04, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.009190 2 S s 89 -3.009451 3 S s 16 1.457659 1 Pt px 69 1.399509 2 S px 106 1.399715 3 S px 66 -1.309901 2 S px 103 -1.310161 3 S px 81 -1.023937 2 S dyy 83 -1.023974 2 S dzz 118 1.024064 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.817432D+00 MO Center= 7.6D-04, 2.9D-02, 2.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.673735 2 S dyy 77 -0.673735 2 S dzz 112 -0.673955 3 S dyy 114 0.673955 3 S dzz 81 -0.423411 2 S dyy 83 0.423411 2 S dzz 118 0.423553 3 S dyy 120 -0.423553 3 S dzz 40 -0.207270 1 Pt fxyy 42 0.207270 1 Pt fxzz Vector 89 Occ=0.000000D+00 E= 1.817558D+00 MO Center= 7.7D-04, 2.9D-02, 2.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.347157 2 S dyz 113 -1.347603 3 S dyz 82 -0.846769 2 S dyz 119 0.847055 3 S dyz 41 -0.424616 1 Pt fxyz 73 0.032843 2 S dxy 110 0.032852 3 S dxy 74 0.031609 2 S dxz 111 0.031617 3 S dxz 77 -0.026509 2 S dzz Vector 90 Occ=0.000000D+00 E= 1.825457D+00 MO Center= -3.1D-04, 2.2D-02, 2.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.949562 1 Pt s 4 -5.555479 1 Pt s 28 -3.803167 1 Pt dyy 30 -3.803212 1 Pt dzz 6 3.130130 1 Pt s 34 -1.958177 1 Pt dyy 36 -1.958218 1 Pt dzz 31 -1.828922 1 Pt dxx 25 -1.706588 1 Pt dxx 52 1.562630 2 S s Vector 91 Occ=0.000000D+00 E= 1.830448D+00 MO Center= -7.1D-04, 2.8D-02, 2.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677505 2 S dyy 77 -0.677505 2 S dzz 112 0.677286 3 S dyy 114 -0.677287 3 S dzz 81 -0.437267 2 S dyy 83 0.437269 2 S dzz 118 -0.437129 3 S dyy 120 0.437130 3 S dzz 34 0.123717 1 Pt dyy 36 -0.123713 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.830453D+00 MO Center= -7.2D-04, 2.8D-02, 2.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354979 2 S dyz 113 1.354536 3 S dyz 82 -0.874538 2 S dyz 119 -0.874257 3 S dyz 35 0.247989 1 Pt dyz 29 -0.114334 1 Pt dyz 5 -0.082402 1 Pt s 4 0.045328 1 Pt s 23 0.037269 1 Pt dyz 30 0.030868 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.939017D+00 MO Center= 3.5D-04, 2.5D-02, 2.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.942047 2 S dxz 111 0.942196 3 S dxz 73 0.906576 2 S dxy 110 -0.906719 3 S dxy 39 -0.787035 1 Pt fxxz 38 0.757400 1 Pt fxxy 80 0.683801 2 S dxz 117 -0.683915 3 S dxz 79 -0.658053 2 S dxy 116 0.658163 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.940213D+00 MO Center= 3.5D-04, 2.4D-02, 2.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.938978 2 S dxy 110 -0.939129 3 S dxy 74 0.903622 2 S dxz 111 -0.903768 3 S dxz 38 0.780375 1 Pt fxxy 5 0.759073 1 Pt s 39 0.750991 1 Pt fxxz 79 -0.683309 2 S dxy 116 0.683426 3 S dxy 80 -0.657580 2 S dxz Vector 95 Occ=0.000000D+00 E= 2.005094D+00 MO Center= -2.9D-04, 2.7D-02, 2.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991417 2 S dxz 111 -0.991276 3 S dxz 73 0.954079 2 S dxy 110 0.953944 3 S dxy 80 0.840925 2 S dxz 117 0.840812 3 S dxz 79 -0.809255 2 S dxy 116 -0.809147 3 S dxy 33 0.647761 1 Pt dxz 32 -0.623365 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.005321D+00 MO Center= -3.0D-04, 2.6D-02, 2.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990632 2 S dxy 110 0.990490 3 S dxy 74 0.953324 2 S dxz 111 0.953187 3 S dxz 79 -0.840612 2 S dxy 116 -0.840497 3 S dxy 80 -0.808954 2 S dxz 117 -0.808843 3 S dxz 32 -0.652060 1 Pt dxy 33 -0.627503 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.189226D+00 MO Center= 1.6D-07, -1.2D-02, -1.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.291598 1 Pt pz 14 3.166851 1 Pt py 44 1.993371 1 Pt fyyz 46 1.978223 1 Pt fzzz 45 -1.919640 1 Pt fyzz 43 -1.902647 1 Pt fyyy 39 1.765815 1 Pt fxxz 38 -1.698892 1 Pt fxxy 12 0.668714 1 Pt pz 11 -0.643371 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.189248D+00 MO Center= 2.3D-06, -1.9D-02, -1.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.286454 1 Pt py 15 3.161900 1 Pt pz 45 -1.989593 1 Pt fyzz 43 -1.974912 1 Pt fyyy 44 -1.915948 1 Pt fyyz 46 -1.899478 1 Pt fzzz 38 -1.766938 1 Pt fxxy 39 -1.699973 1 Pt fxxz 11 -0.667482 1 Pt py 12 -0.642185 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.198032D+00 MO Center= -6.2D-05, 2.2D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.959376 1 Pt px 13 1.849773 1 Pt px 52 1.397481 2 S s 89 -1.397378 3 S s 59 1.079238 2 S s 96 -1.079072 3 S s 51 -0.871987 2 S s 88 0.871878 3 S s 78 0.865345 2 S dxx 115 -0.865194 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.362225D+00 MO Center= 5.7D-05, 6.6D-03, 6.3D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.082962 1 Pt s 4 -4.875246 1 Pt s 28 -3.164626 1 Pt dyy 30 -3.164687 1 Pt dzz 52 -2.662300 2 S s 89 -2.662242 3 S s 6 1.933488 1 Pt s 66 -1.921237 2 S px 103 1.921087 3 S px 34 -1.481200 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.508406D+00 MO Center= 1.3D-04, -1.1D-02, -1.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.244882 1 Pt px 40 -4.023558 1 Pt fxyy 42 -4.023670 1 Pt fxzz 37 -2.988426 1 Pt fxxx 10 -1.829724 1 Pt px 16 -0.816717 1 Pt px 66 0.670763 2 S px 103 0.670919 3 S px 59 -0.652604 2 S s 96 0.652512 3 S s Vector 102 Occ=0.000000D+00 E= 2.543974D+00 MO Center= -9.4D-05, -3.3D-03, -3.2D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 17.212097 1 Pt s 25 -6.402128 1 Pt dxx 28 -5.660728 1 Pt dyy 30 -5.660708 1 Pt dzz 3 -4.527889 1 Pt s 31 -3.230729 1 Pt dxx 6 2.235773 1 Pt s 34 -2.216768 1 Pt dyy 36 -2.216770 1 Pt dzz 52 1.081200 2 S s Vector 103 Occ=0.000000D+00 E= 3.567699D+00 MO Center= 3.5D-04, 2.7D-02, 2.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.165176 1 Pt s 6 6.171511 1 Pt s 51 5.529497 2 S s 88 5.530285 3 S s 52 5.329940 2 S s 89 5.330706 3 S s 4 -4.554341 1 Pt s 28 -2.797511 1 Pt dyy 30 -2.797520 1 Pt dzz 31 -2.640259 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.589330D+00 MO Center= -3.0D-04, 2.6D-02, 2.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.896685 2 S s 89 -5.895828 3 S s 51 5.392681 2 S s 88 -5.391897 3 S s 81 -2.627948 2 S dyy 83 -2.627934 2 S dzz 118 2.627575 3 S dyy 120 2.627561 3 S dzz 78 -2.509579 2 S dxx 115 2.509205 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196026D+01 MO Center= 4.5D-04, 2.8D-02, 2.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.644388 2 S s 88 3.645070 3 S s 5 2.704273 1 Pt s 6 2.544061 1 Pt s 52 2.419332 2 S s 89 2.419786 3 S s 49 -2.251526 2 S s 86 -2.251947 3 S s 4 -1.683958 1 Pt s 72 -1.687630 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.198328D+01 MO Center= -4.0D-04, 2.8D-02, 2.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.624883 2 S s 88 -3.624204 3 S s 52 2.645975 2 S s 89 -2.645484 3 S s 49 -2.253258 2 S s 86 2.252837 3 S s 72 -1.712309 2 S dxx 109 1.711991 3 S dxx 75 -1.702682 2 S dyy 77 -1.702684 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314438D+01 MO Center= 2.8D-06, -1.3D-02, -1.3D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.080858 1 Pt s 3 -13.998556 1 Pt s 19 -11.334772 1 Pt dxx 22 -11.380474 1 Pt dyy 24 -11.380475 1 Pt dzz 2 -6.333165 1 Pt s 1 2.405504 1 Pt s 5 1.731648 1 Pt s 6 -0.876090 1 Pt s 25 -0.838456 1 Pt dxx Vector 108 Occ=0.000000D+00 E= 1.698314D+01 MO Center= 8.7D-04, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700376 2 S pz 95 -0.700637 3 S pz 57 0.673948 2 S py 94 0.674198 3 S py 55 0.617096 2 S pz 92 0.617325 3 S pz 54 -0.593810 2 S py 91 -0.594031 3 S py 65 0.479053 2 S pz 102 0.479232 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698320D+01 MO Center= 8.7D-04, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699904 2 S py 94 0.700163 3 S py 58 0.673494 2 S pz 95 0.673743 3 S pz 54 -0.616678 2 S py 91 -0.616906 3 S py 55 -0.593408 2 S pz 92 -0.593627 3 S pz 64 -0.478741 2 S py 101 -0.478919 3 S py Vector 110 Occ=0.000000D+00 E= 1.699331D+01 MO Center= -8.2D-04, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701211 2 S pz 95 0.700951 3 S pz 57 0.674783 2 S py 94 -0.674533 3 S py 55 0.617382 2 S pz 92 -0.617152 3 S pz 54 -0.594113 2 S py 91 0.593893 3 S py 65 0.481724 2 S pz 102 -0.481546 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699343D+01 MO Center= -8.2D-04, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701084 2 S py 94 -0.700825 3 S py 58 0.674661 2 S pz 95 -0.674412 3 S pz 54 -0.617265 2 S py 91 0.617037 3 S py 55 -0.594001 2 S pz 92 0.593782 3 S pz 64 -0.481660 2 S py 101 0.481483 3 S py Vector 112 Occ=0.000000D+00 E= 1.714949D+01 MO Center= 1.6D-04, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984804 2 S px 93 0.984862 3 S px 53 -0.857857 2 S px 90 -0.857907 3 S px 63 -0.724773 2 S px 100 -0.724815 3 S px 66 0.514008 2 S px 103 0.514035 3 S px 13 0.407814 1 Pt px 69 -0.267402 2 S px Vector 113 Occ=0.000000D+00 E= 1.737647D+01 MO Center= -1.1D-04, 2.7D-02, 2.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.002969 2 S px 93 1.002910 3 S px 31 0.959211 1 Pt dxx 52 -0.933862 2 S s 89 -0.933827 3 S s 53 0.859567 2 S px 90 -0.859516 3 S px 63 0.815778 2 S px 100 -0.815729 3 S px 5 0.802838 1 Pt s Vector 114 Occ=0.000000D+00 E= 4.932755D+01 MO Center= 2.6D-06, -1.3D-02, -1.3D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.099867 1 Pt pz 11 2.983718 1 Pt py 9 2.351645 1 Pt pz 8 -2.263531 1 Pt py 44 2.016884 1 Pt fyyz 46 2.016883 1 Pt fzzz 39 2.001796 1 Pt fxxz 43 -1.941312 1 Pt fyyy 45 -1.941314 1 Pt fyzz 38 -1.926791 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932950D+01 MO Center= 2.6D-06, -1.3D-02, -1.3D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.099557 1 Pt py 12 2.983420 1 Pt pz 8 -2.351664 1 Pt py 9 -2.263550 1 Pt pz 43 -2.017474 1 Pt fyyy 45 -2.017457 1 Pt fyzz 38 -2.002051 1 Pt fxxy 44 -1.941863 1 Pt fyyz 46 -1.941881 1 Pt fzzz 39 -1.927036 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027653D+01 MO Center= 2.5D-06, -1.4D-02, -1.3D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.112126 1 Pt px 13 3.370673 1 Pt px 7 -3.274282 1 Pt px 40 -3.169261 1 Pt fxyy 42 -3.169271 1 Pt fxzz 37 -3.055015 1 Pt fxxx 16 -0.433394 1 Pt px 59 -0.348437 2 S s 96 0.348401 3 S s 52 0.240539 2 S s Vector 117 Occ=0.000000D+00 E= 7.953862D+01 MO Center= 2.7D-06, -1.3D-02, -1.3D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.407244 1 Pt s 2 -9.888671 1 Pt s 19 -9.582331 1 Pt dxx 22 -9.595411 1 Pt dyy 24 -9.595411 1 Pt dzz 3 -9.034239 1 Pt s 1 4.699988 1 Pt s 5 -1.074225 1 Pt s 6 -0.733640 1 Pt s 31 0.335307 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942236D+02 MO Center= 5.1D-04, 2.9D-02, 2.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378077 2 S s 85 1.378370 3 S s 49 -1.226773 2 S s 86 -1.227033 3 S s 47 -1.098404 2 S s 84 -1.098638 3 S s 51 0.831936 2 S s 88 0.832112 3 S s 5 0.618441 1 Pt s 50 0.610223 2 S s Vector 119 Occ=0.000000D+00 E= 1.942456D+02 MO Center= -4.6D-04, 2.9D-02, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378565 2 S s 85 -1.378272 3 S s 49 -1.228120 2 S s 86 1.227859 3 S s 47 -1.098679 2 S s 84 1.098446 3 S s 51 0.826820 2 S s 88 -0.826644 3 S s 52 0.618116 2 S s 89 -0.617987 3 S s Vector 120 Occ=0.000000D+00 E= 2.981017D+02 MO Center= 2.7D-06, -1.3D-02, -1.3D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.699103 1 Pt s 2 -4.558708 1 Pt s 19 -3.885100 1 Pt dxx 22 -3.889572 1 Pt dyy 24 -3.889572 1 Pt dzz 3 -3.532978 1 Pt s 1 3.417896 1 Pt s 5 -0.520698 1 Pt s 6 -0.296829 1 Pt s 28 0.155075 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913751D+01 MO Center= 2.3D+00, 2.9D-02, 2.8D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.653797 3 S s 84 0.410729 3 S s Vector 2 Occ=1.000000D+00 E=-8.913750D+01 MO Center= -2.3D+00, 2.9D-02, 2.8D-02, r^2= 2.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.653797 2 S s 47 0.410729 2 S s Vector 3 Occ=1.000000D+00 E=-8.218341D+00 MO Center= 1.8D+00, 2.9D-02, 2.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.558914 3 S s 86 0.492531 3 S s 85 -0.303057 3 S s 50 -0.192479 2 S s 49 -0.169657 2 S s 84 -0.113078 3 S s 48 0.104394 2 S s 47 0.038952 2 S s 88 0.025481 3 S s Vector 4 Occ=1.000000D+00 E=-8.218338D+00 MO Center= -1.8D+00, 2.9D-02, 2.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.558954 2 S s 49 0.492536 2 S s 48 -0.303058 2 S s 87 0.192594 3 S s 86 0.169671 3 S s 47 -0.113078 2 S s 85 -0.104396 3 S s 84 -0.038952 3 S s 51 0.025543 2 S s Vector 5 Occ=1.000000D+00 E=-6.175808D+00 MO Center= 5.2D-01, 2.9D-02, 2.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.553318 3 S px 56 -0.439975 2 S px 90 0.295890 3 S px 53 -0.235294 2 S px 100 0.047028 3 S px 63 -0.037539 2 S px Vector 6 Occ=1.000000D+00 E=-6.175799D+00 MO Center= -5.2D-01, 2.9D-02, 2.8D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.553427 2 S px 93 0.440112 3 S px 53 0.295881 2 S px 90 0.235284 3 S px 63 0.046410 2 S px 100 0.036762 3 S px Vector 7 Occ=1.000000D+00 E=-6.174294D+00 MO Center= 2.1D+00, 2.9D-02, 2.8D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.501860 3 S py 95 0.483040 3 S pz 91 0.267603 3 S py 92 0.257567 3 S pz 57 -0.089977 2 S py 58 -0.086604 2 S pz 54 -0.047980 2 S py 55 -0.046181 2 S pz 101 0.041816 3 S py 102 0.040248 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174292D+00 MO Center= -2.1D+00, 2.9D-02, 2.8D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.501861 2 S py 58 0.483041 2 S pz 54 0.267602 2 S py 55 0.257567 2 S pz 94 0.089987 3 S py 95 0.086603 3 S pz 91 0.047981 3 S py 92 0.046176 3 S pz 64 0.041810 2 S py 65 0.040242 2 S pz Vector 9 Occ=1.000000D+00 E=-6.174291D+00 MO Center= 2.1D+00, 2.9D-02, 2.8D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.502211 3 S pz 94 0.483376 3 S py 92 -0.267789 3 S pz 91 0.257746 3 S py 58 0.089693 2 S pz 57 -0.086339 2 S py 55 0.047828 2 S pz 54 -0.046040 2 S py 102 -0.041845 3 S pz 101 0.040276 3 S py Vector 10 Occ=1.000000D+00 E=-6.174288D+00 MO Center= -2.1D+00, 2.9D-02, 2.8D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.502212 2 S pz 57 0.483377 2 S py 55 -0.267789 2 S pz 54 0.257746 2 S py 95 -0.089706 3 S pz 94 0.086341 3 S py 92 -0.047831 3 S pz 91 0.046036 3 S py 65 -0.041839 2 S pz 64 0.040270 2 S py Vector 11 Occ=1.000000D+00 E=-4.222186D+00 MO Center= 2.7D-06, -1.3D-02, -1.3D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031174 1 Pt s 2 -0.899784 1 Pt s 1 0.304440 1 Pt s 4 0.304681 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.470758D+00 MO Center= 2.7D-06, -1.3D-02, -1.3D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355329 1 Pt py 12 0.341959 1 Pt pz 8 0.330630 1 Pt py 9 0.318189 1 Pt pz 14 0.083633 1 Pt py 15 0.080486 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.470171D+00 MO Center= 2.7D-06, -1.3D-02, -1.3D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355324 1 Pt pz 11 -0.341955 1 Pt py 9 0.330642 1 Pt pz 8 -0.318201 1 Pt py 15 0.083694 1 Pt pz 14 -0.080545 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.447141D+00 MO Center= 2.1D-06, -1.3D-02, -1.3D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.488746 1 Pt px 7 0.457500 1 Pt px 13 0.124187 1 Pt px Vector 15 Occ=1.000000D+00 E=-9.039595D-01 MO Center= -1.2D-04, 2.1D-02, 2.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.456724 2 S s 88 0.456689 3 S s 50 -0.236702 2 S s 87 -0.236683 3 S s 52 0.212578 2 S s 89 0.212561 3 S s 3 -0.158125 1 Pt s 49 -0.151473 2 S s 86 -0.151462 3 S s 25 0.134611 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.772341D-01 MO Center= 1.9D-04, 2.7D-02, 2.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492989 2 S s 88 -0.493025 3 S s 50 -0.253504 2 S s 87 0.253523 3 S s 52 0.216959 2 S s 89 -0.216973 3 S s 49 -0.162399 2 S s 86 0.162411 3 S s 10 0.087303 1 Pt px 48 0.074584 2 S s Vector 17 Occ=1.000000D+00 E=-6.228984D-01 MO Center= -4.9D-05, 1.6D-02, 1.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.416563 1 Pt dxx 25 0.298012 1 Pt dxx 66 0.274855 2 S px 103 -0.274846 3 S px 22 -0.217502 1 Pt dyy 24 -0.217362 1 Pt dzz 51 -0.177964 2 S s 88 -0.177955 3 S s 3 -0.154667 1 Pt s 63 0.143117 2 S px Vector 18 Occ=1.000000D+00 E=-5.788177D-01 MO Center= 5.0D-06, -1.2D-02, -1.1D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228543 1 Pt dyz 29 0.591690 1 Pt dyz 35 0.173310 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.720124D-01 MO Center= -3.3D-05, -4.1D-03, -3.9D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.751399 1 Pt dxy 21 0.723119 1 Pt dxz 26 0.399070 1 Pt dxy 27 0.384050 1 Pt dxz 32 0.138306 1 Pt dxy 33 0.133101 1 Pt dxz 67 -0.106675 2 S py 104 0.106663 3 S py 68 -0.102660 2 S pz 105 0.102649 3 S pz Vector 20 Occ=1.000000D+00 E=-5.715561D-01 MO Center= -3.0D-05, -7.1D-03, -6.8D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.752170 1 Pt dxz 20 0.723861 1 Pt dxy 27 -0.399469 1 Pt dxz 26 0.384434 1 Pt dxy 33 -0.138601 1 Pt dxz 32 0.133384 1 Pt dxy 68 0.107848 2 S pz 105 -0.107838 3 S pz 67 -0.103789 2 S py 104 0.103779 3 S py Vector 21 Occ=1.000000D+00 E=-5.495307D-01 MO Center= 2.1D-06, -1.1D-02, -1.1D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606638 1 Pt dyy 24 -0.606638 1 Pt dzz 28 0.298167 1 Pt dyy 30 -0.298167 1 Pt dzz 34 0.097195 1 Pt dyy 36 -0.097195 1 Pt dzz 23 -0.046542 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.117602D-01 MO Center= 4.9D-04, 1.9D-02, 1.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.427614 2 S px 103 0.427685 3 S px 63 0.208546 2 S px 100 0.208585 3 S px 69 0.181582 2 S px 106 0.181607 3 S px 10 0.174118 1 Pt px 56 -0.142467 2 S px 93 -0.142493 3 S px 16 -0.133550 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.066506D-01 MO Center= -4.0D-04, 4.4D-03, 4.2D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.469818 1 Pt s 3 0.463964 1 Pt s 19 0.449315 1 Pt dxx 2 -0.265478 1 Pt s 22 -0.203999 1 Pt dyy 24 -0.204263 1 Pt dzz 6 -0.185669 1 Pt s 25 0.184929 1 Pt dxx 28 -0.156296 1 Pt dyy 30 -0.156409 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.126670D-01 MO Center= 1.5D-04, 1.1D-02, 1.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.290857 2 S py 104 0.290874 3 S py 68 0.279935 2 S pz 105 0.279952 3 S pz 70 0.170713 2 S py 107 0.170723 3 S py 71 0.164303 2 S pz 108 0.164313 3 S pz 64 0.139069 2 S py 101 0.139078 3 S py Vector 25 Occ=0.000000D+00 E=-4.126476D-01 MO Center= 1.5D-04, 2.3D-02, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291217 2 S pz 105 -0.291234 3 S pz 67 0.280282 2 S py 104 0.280299 3 S py 71 -0.171282 2 S pz 108 -0.171292 3 S pz 70 0.164851 2 S py 107 0.164860 3 S py 65 -0.139174 2 S pz 102 -0.139182 3 S pz Vector 26 Occ=0.000000D+00 E=-3.661214D-01 MO Center= -6.7D-05, 2.3D-02, 2.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.421389 1 Pt dxy 21 0.405528 1 Pt dxz 67 0.286772 2 S py 104 -0.286759 3 S py 68 0.275978 2 S pz 105 -0.275965 3 S pz 26 0.196589 1 Pt dxy 27 0.189189 1 Pt dxz 70 0.185965 2 S py 107 -0.185956 3 S py Vector 27 Occ=0.000000D+00 E=-3.660372D-01 MO Center= -6.6D-05, 2.3D-02, 2.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.421637 1 Pt dxz 20 0.405767 1 Pt dxy 68 -0.287168 2 S pz 105 0.287155 3 S pz 67 0.276359 2 S py 104 -0.276347 3 S py 27 -0.196646 1 Pt dxz 26 0.189244 1 Pt dxy 71 -0.186243 2 S pz 108 0.186234 3 S pz Vector 28 Occ=0.000000D+00 E=-2.010990D-01 MO Center= 4.7D-05, -8.8D-02, -8.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.440771 1 Pt s 5 0.763314 1 Pt s 19 0.357990 1 Pt dxx 69 -0.357727 2 S px 106 0.357727 3 S px 52 -0.327260 2 S s 89 -0.327272 3 S s 4 -0.306688 1 Pt s 66 -0.305208 2 S px 103 0.305208 3 S px Vector 29 Occ=0.000000D+00 E=-1.750128D-01 MO Center= 5.6D-06, -1.3D-02, -1.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.773347 1 Pt pz 17 0.744226 1 Pt py 15 -0.242009 1 Pt pz 14 0.232896 1 Pt py 12 0.201016 1 Pt pz 11 -0.193446 1 Pt py 71 0.168084 2 S pz 108 0.168078 3 S pz 70 -0.161755 2 S py 107 -0.161749 3 S py Vector 30 Occ=0.000000D+00 E=-1.747917D-01 MO Center= 7.1D-06, 9.4D-02, 9.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.769029 1 Pt py 18 0.740071 1 Pt pz 6 0.333857 1 Pt s 14 0.239928 1 Pt py 15 0.230893 1 Pt pz 11 -0.199272 1 Pt py 12 -0.191768 1 Pt pz 70 -0.167006 2 S py 107 -0.167000 3 S py 71 -0.160717 2 S pz Vector 31 Occ=0.000000D+00 E=-1.142261D-01 MO Center= 5.3D-05, -1.0D-02, -9.7D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.529795 2 S s 96 -1.529829 3 S s 16 0.541083 1 Pt px 52 -0.340275 2 S s 89 0.340291 3 S s 69 0.333892 2 S px 106 0.333909 3 S px 51 -0.250156 2 S s 88 0.250149 3 S s 50 0.092412 2 S s Vector 32 Occ=0.000000D+00 E=-1.058783D-01 MO Center= -2.2D-05, 1.1D-02, 1.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.519805 2 S s 96 1.519768 3 S s 31 -0.740256 1 Pt dxx 4 -0.731951 1 Pt s 34 -0.537487 1 Pt dyy 36 -0.537494 1 Pt dzz 69 0.491408 2 S px 106 -0.491388 3 S px 3 0.443645 1 Pt s 6 -0.435202 1 Pt s Vector 33 Occ=0.000000D+00 E=-6.757942D-02 MO Center= 1.5D-04, -7.5D-02, -7.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.837938 2 S py 98 0.837957 3 S py 62 0.811128 2 S pz 99 0.811145 3 S pz 17 -0.585496 1 Pt py 18 -0.566742 1 Pt pz 6 -0.548499 1 Pt s 60 0.319706 2 S px 97 -0.319865 3 S px 70 -0.246933 2 S py Vector 34 Occ=0.000000D+00 E=-6.742282D-02 MO Center= 1.1D-04, 4.7D-02, 4.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.860402 2 S pz 99 -0.860427 3 S pz 61 0.832651 2 S py 98 0.832675 3 S py 18 0.597653 1 Pt pz 17 -0.578395 1 Pt py 71 0.254158 2 S pz 108 0.254170 3 S pz 70 -0.245956 2 S py 107 -0.245967 3 S py Vector 35 Occ=0.000000D+00 E=-6.423971D-02 MO Center= 2.1D-04, 1.9D-01, 1.8D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.360618 2 S px 97 1.360687 3 S px 6 1.326368 1 Pt s 69 0.462500 2 S px 106 -0.462515 3 S px 59 -0.336530 2 S s 96 -0.336550 3 S s 52 0.300123 2 S s 89 0.300142 3 S s 61 0.190898 2 S py Vector 36 Occ=0.000000D+00 E=-5.580664D-02 MO Center= -4.2D-05, 2.7D-02, 2.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.850796 2 S py 98 -0.850777 3 S py 62 0.821855 2 S pz 99 -0.821837 3 S pz 70 -0.312602 2 S py 107 0.312595 3 S py 71 -0.301980 2 S pz 108 0.301974 3 S pz 59 -0.251276 2 S s 96 0.251299 3 S s Vector 37 Occ=0.000000D+00 E=-5.561998D-02 MO Center= -6.7D-05, 2.9D-02, 2.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.859244 2 S pz 99 0.859215 3 S pz 61 0.829943 2 S py 98 -0.829916 3 S py 71 0.318159 2 S pz 108 -0.318150 3 S pz 70 -0.307298 2 S py 107 0.307289 3 S py 68 0.115507 2 S pz 105 -0.115506 3 S pz Vector 38 Occ=0.000000D+00 E=-4.932653D-02 MO Center= -2.2D-04, 9.2D-02, 8.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.941316 2 S s 96 -1.941197 3 S s 60 1.775938 2 S px 97 1.775802 3 S px 16 1.552893 1 Pt px 78 -0.156419 2 S dxx 115 0.156421 3 S dxx 66 -0.146265 2 S px 103 -0.146252 3 S px 61 0.118297 2 S py Vector 39 Occ=0.000000D+00 E= 3.510132D-02 MO Center= -9.7D-05, -9.5D-02, -9.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.586576 1 Pt px 59 4.976890 2 S s 96 -4.976059 3 S s 69 1.842982 2 S px 106 1.842901 3 S px 52 1.652380 2 S s 89 -1.652266 3 S s 60 1.028532 2 S px 97 1.028202 3 S px 78 -0.216102 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.431129D-02 MO Center= -3.4D-06, -9.2D-03, -8.8D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.830949 1 Pt dyz 29 -0.566131 1 Pt dyz 23 -0.449903 1 Pt dyz 82 0.315057 2 S dyz 119 0.315052 3 S dyz 6 -0.083199 1 Pt s 76 0.075176 2 S dyz 113 0.075173 3 S dyz 34 0.048651 1 Pt dyy Vector 41 Occ=0.000000D+00 E= 4.812038D-02 MO Center= -3.3D-06, -9.1D-03, -8.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.914707 1 Pt dyy 36 -0.914701 1 Pt dzz 28 -0.293694 1 Pt dyy 30 0.293698 1 Pt dzz 22 -0.227931 1 Pt dyy 24 0.227931 1 Pt dzz 81 0.160853 2 S dyy 83 -0.160853 2 S dzz 118 0.160850 3 S dyy 120 -0.160850 3 S dzz Vector 42 Occ=0.000000D+00 E= 5.020842D-02 MO Center= 5.4D-05, -5.6D-02, -5.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.349142 1 Pt s 59 -6.387246 2 S s 96 -6.387430 3 S s 60 -3.405211 2 S px 97 3.405213 3 S px 4 -3.247240 1 Pt s 34 -3.030527 1 Pt dyy 36 -3.030811 1 Pt dzz 31 -2.768119 1 Pt dxx 25 -1.646762 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 8.612818D-02 MO Center= 5.2D-05, 2.9D-03, 2.8D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.518206 1 Pt dxz 32 1.460848 1 Pt dxy 71 -0.533334 2 S pz 108 0.533314 3 S pz 70 0.513184 2 S py 107 -0.513164 3 S py 27 0.426945 1 Pt dxz 26 -0.410815 1 Pt dxy 21 0.378663 1 Pt dxz 20 -0.364358 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.641669D-02 MO Center= 4.3D-05, 4.6D-02, 4.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.518398 1 Pt dxy 33 1.461034 1 Pt dxz 16 0.825956 1 Pt px 59 0.574468 2 S s 96 -0.574119 3 S s 70 0.531484 2 S py 107 -0.531459 3 S py 71 0.511408 2 S pz 108 -0.511384 3 S pz 26 -0.424873 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.244812D-01 MO Center= 4.3D-04, 3.2D-02, 3.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.297783 1 Pt s 52 -3.263490 2 S s 89 -3.263586 3 S s 69 -2.806480 2 S px 106 2.806722 3 S px 60 1.775974 2 S px 97 -1.776345 3 S px 4 -1.515142 1 Pt s 31 1.480909 1 Pt dxx 25 -0.960435 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.380394D-01 MO Center= -3.0D-04, 1.9D-02, 1.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.266396 2 S px 97 2.266167 3 S px 59 1.878757 2 S s 96 -1.878531 3 S s 69 -1.683492 2 S px 106 -1.683268 3 S px 16 1.201522 1 Pt px 52 -0.948290 2 S s 89 0.947863 3 S s 13 -0.750073 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.516029D-01 MO Center= -2.0D-06, 2.6D-02, 2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.294753 2 S pz 108 -1.294733 3 S pz 70 1.234800 2 S py 107 1.234779 3 S py 62 0.809877 2 S pz 99 0.809864 3 S pz 61 -0.772344 2 S py 98 -0.772331 3 S py 68 0.471620 2 S pz 105 0.471614 3 S pz Vector 48 Occ=0.000000D+00 E= 1.516299D-01 MO Center= 7.5D-06, 1.1D-01, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.289579 2 S py 107 1.289570 3 S py 71 1.229776 2 S pz 108 1.229767 3 S pz 61 -0.810410 2 S py 98 -0.810407 3 S py 62 -0.772860 2 S pz 99 -0.772858 3 S pz 6 -0.472970 1 Pt s 67 -0.469051 2 S py Vector 49 Occ=0.000000D+00 E= 1.705926D-01 MO Center= -1.0D-04, 2.4D-02, 2.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.263017 1 Pt s 4 -4.592446 1 Pt s 31 -3.721440 1 Pt dxx 34 -2.303111 1 Pt dyy 36 -2.303042 1 Pt dzz 6 2.214065 1 Pt s 28 -2.188361 1 Pt dyy 30 -2.188367 1 Pt dzz 25 -2.043889 1 Pt dxx 69 1.687103 2 S px Vector 50 Occ=0.000000D+00 E= 1.760946D-01 MO Center= 3.9D-05, 3.1D-02, 3.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.464761 2 S pz 108 1.464796 3 S pz 70 1.396649 2 S py 107 -1.396683 3 S py 62 1.126553 2 S pz 99 -1.126544 3 S pz 61 -1.074178 2 S py 98 1.074170 3 S py 68 0.498934 2 S pz 105 -0.498949 3 S pz Vector 51 Occ=0.000000D+00 E= 1.761539D-01 MO Center= 2.6D-05, 6.9D-02, 6.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.463349 2 S py 107 -1.463380 3 S py 71 1.395275 2 S pz 108 -1.395304 3 S pz 61 -1.124435 2 S py 98 1.124423 3 S py 62 -1.072116 2 S pz 99 1.072104 3 S pz 67 -0.498390 2 S py 104 0.498402 3 S py Vector 52 Occ=0.000000D+00 E= 2.000837D-01 MO Center= 1.1D-04, 2.5D-02, 2.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.085673 2 S dyz 119 -1.085679 3 S dyz 76 0.237135 2 S dyz 113 -0.237137 3 S dyz 16 -0.225968 1 Pt px 59 -0.199612 2 S s 96 0.199567 3 S s 41 -0.168064 1 Pt fxyz 69 -0.162552 2 S px 106 -0.162569 3 S px Vector 53 Occ=0.000000D+00 E= 2.001762D-01 MO Center= 7.1D-05, 3.7D-03, 3.5D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.914683 1 Pt s 17 0.818507 1 Pt py 18 0.788274 1 Pt pz 5 0.679504 1 Pt s 79 -0.676321 2 S dxy 116 0.676285 3 S dxy 80 -0.651343 2 S dxz 117 0.651312 3 S dxz 14 -0.644531 1 Pt py 52 -0.629772 2 S s Vector 54 Occ=0.000000D+00 E= 2.002315D-01 MO Center= 1.2D-04, 2.7D-02, 2.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.545615 2 S dyy 83 -0.545607 2 S dzz 118 -0.545628 3 S dyy 120 0.545629 3 S dzz 75 0.119213 2 S dyy 77 -0.119212 2 S dzz 112 -0.119216 3 S dyy 114 0.119217 3 S dzz 40 -0.082636 1 Pt fxyy 42 0.082638 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.003214D-01 MO Center= -8.3D-06, 1.2D-02, 1.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.818083 1 Pt pz 17 0.787864 1 Pt py 80 0.684925 2 S dxz 117 -0.684905 3 S dxz 79 -0.659619 2 S dxy 116 0.659600 3 S dxy 15 0.650780 1 Pt pz 14 -0.626734 1 Pt py 12 -0.254091 1 Pt pz 11 0.244703 1 Pt py Vector 56 Occ=0.000000D+00 E= 2.005285D-01 MO Center= 6.7D-05, 4.9D-02, 4.7D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.276253 1 Pt px 59 1.995800 2 S s 96 -1.995795 3 S s 69 1.586160 2 S px 106 1.586160 3 S px 52 -1.042266 2 S s 89 1.042429 3 S s 78 0.648756 2 S dxx 115 -0.648782 3 S dxx 13 -0.500358 1 Pt px Vector 57 Occ=0.000000D+00 E= 2.447317D-01 MO Center= -7.2D-05, 3.4D-02, 3.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.059155 2 S dyz 119 1.059102 3 S dyz 35 -0.917462 1 Pt dyz 76 0.238765 2 S dyz 113 0.238754 3 S dyz 29 0.225647 1 Pt dyz 23 0.153089 1 Pt dyz 79 0.054206 2 S dxy 116 -0.054203 3 S dxy 17 -0.053865 1 Pt py Vector 58 Occ=0.000000D+00 E= 2.453248D-01 MO Center= -7.2D-05, 3.4D-02, 3.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.528580 2 S dyy 83 -0.528581 2 S dzz 118 0.528554 3 S dyy 120 -0.528554 3 S dzz 34 -0.466288 1 Pt dyy 36 0.466289 1 Pt dzz 28 0.119205 1 Pt dyy 30 -0.119205 1 Pt dzz 75 0.119186 2 S dyy 77 -0.119186 2 S dzz Vector 59 Occ=0.000000D+00 E= 3.524465D-01 MO Center= 3.2D-04, -5.2D-02, -5.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.398252 1 Pt s 5 8.309997 1 Pt s 4 -7.644099 1 Pt s 34 -5.986331 1 Pt dyy 36 -5.986515 1 Pt dzz 59 -5.433771 2 S s 96 -5.431988 3 S s 31 -4.790545 1 Pt dxx 52 3.743184 2 S s 89 3.746629 3 S s Vector 60 Occ=0.000000D+00 E= 3.618111D-01 MO Center= -3.4D-04, -8.2D-02, -7.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 9.144505 1 Pt px 52 8.009006 2 S s 89 -8.006714 3 S s 59 3.777998 2 S s 96 -3.780373 3 S s 69 2.755430 2 S px 106 2.754850 3 S px 51 -2.123638 2 S s 88 2.122974 3 S s 81 -1.359932 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.739394D-01 MO Center= 8.6D-05, -4.4D-03, -4.2D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.950057 1 Pt pz 14 1.876603 1 Pt py 12 0.815495 1 Pt pz 11 -0.784777 1 Pt py 18 0.678470 1 Pt pz 17 -0.652913 1 Pt py 39 0.483727 1 Pt fxxz 62 -0.473636 2 S pz 99 -0.473681 3 S pz 38 -0.465506 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.751675D-01 MO Center= 7.8D-05, -4.1D-02, -3.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.808211 1 Pt s 5 2.863410 1 Pt s 4 -2.487169 1 Pt s 34 -1.904687 1 Pt dyy 36 -1.904300 1 Pt dzz 14 -1.869950 1 Pt py 15 -1.799500 1 Pt pz 59 -1.711664 2 S s 96 -1.711058 3 S s 31 -1.475613 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.291911D-01 MO Center= -5.0D-05, 2.3D-03, 2.2D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.113631 1 Pt dxz 32 2.033964 1 Pt dxy 71 -0.940449 2 S pz 108 0.940375 3 S pz 70 0.905002 2 S py 107 -0.904931 3 S py 80 -0.848173 2 S dxz 117 -0.848134 3 S dxz 79 0.816203 2 S dxy 116 0.816166 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.302852D-01 MO Center= -3.9D-05, 5.2D-02, 5.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.124764 1 Pt dxy 33 2.044678 1 Pt dxz 16 1.368135 1 Pt px 52 1.064600 2 S s 89 -1.064872 3 S s 70 0.927199 2 S py 107 -0.927131 3 S py 71 0.892249 2 S pz 108 -0.892184 3 S pz 79 0.842730 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.540628D-01 MO Center= 1.9D-05, 2.7D-02, 2.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.758494 1 Pt s 4 -3.824897 1 Pt s 31 -3.669280 1 Pt dxx 6 3.161558 1 Pt s 28 -1.751219 1 Pt dyy 30 -1.751222 1 Pt dzz 34 -1.426637 1 Pt dyy 36 -1.426701 1 Pt dzz 25 -1.261621 1 Pt dxx 52 0.519840 2 S s Vector 66 Occ=0.000000D+00 E= 5.535847D-01 MO Center= 1.5D-04, -1.1D-02, -1.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.243497 2 S s 89 -9.243487 3 S s 31 8.514306 1 Pt dxx 5 4.192281 1 Pt s 6 -3.492861 1 Pt s 69 -3.312206 2 S px 106 3.312311 3 S px 60 1.620547 2 S px 97 -1.620680 3 S px 51 1.604774 2 S s Vector 67 Occ=0.000000D+00 E= 7.373444D-01 MO Center= -7.1D-05, -4.7D-03, -4.5D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.607156 1 Pt px 52 3.328216 2 S s 89 -3.327711 3 S s 69 1.642839 2 S px 106 1.642653 3 S px 16 1.406591 1 Pt px 10 -1.352010 1 Pt px 51 -1.092515 2 S s 88 1.092462 3 S s 37 -0.881568 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.259005D-01 MO Center= -1.9D-05, -1.4D-02, -1.4D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.136874 1 Pt s 4 -23.636699 1 Pt s 6 15.401060 1 Pt s 25 -12.454557 1 Pt dxx 28 -12.069952 1 Pt dyy 30 -12.069959 1 Pt dzz 31 -9.698286 1 Pt dxx 34 -8.510314 1 Pt dyy 36 -8.510316 1 Pt dzz 3 4.599776 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.084799D+00 MO Center= 1.3D-06, -1.1D-02, -1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892984 1 Pt dyz 23 -1.888763 1 Pt dyz 35 -1.392926 1 Pt dyz 28 0.060315 1 Pt dyy 30 -0.050657 1 Pt dzz 82 0.037772 2 S dyz 119 0.037775 3 S dyz 22 -0.037018 1 Pt dyy 24 0.035433 1 Pt dzz 36 0.028851 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.101496D+00 MO Center= 1.3D-06, -1.1D-02, -1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443350 1 Pt dyy 30 -1.443349 1 Pt dzz 22 -0.948493 1 Pt dyy 24 0.948493 1 Pt dzz 34 -0.691019 1 Pt dyy 36 0.691019 1 Pt dzz 29 -0.110731 1 Pt dyz 23 0.072766 1 Pt dyz 35 0.053013 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.147880D+00 MO Center= 1.3D-04, 9.6D-03, 9.3D-03, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.056772 1 Pt dxy 27 1.979382 1 Pt dxz 52 1.585858 2 S s 89 -1.586302 3 S s 20 -1.297025 1 Pt dxy 21 -1.248222 1 Pt dxz 32 -1.240057 1 Pt dxy 33 -1.193398 1 Pt dxz 16 0.793243 1 Pt px 81 -0.543103 2 S dyy Vector 72 Occ=0.000000D+00 E= 1.148463D+00 MO Center= 1.1D-04, -1.2D-03, -1.2D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.143198 1 Pt dxz 26 2.062554 1 Pt dxy 21 1.347696 1 Pt dxz 33 1.307134 1 Pt dxz 20 -1.296985 1 Pt dxy 32 -1.257949 1 Pt dxy 68 0.210627 2 S pz 105 -0.210713 3 S pz 65 -0.208262 2 S pz 102 0.208342 3 S pz Vector 73 Occ=0.000000D+00 E= 1.156799D+00 MO Center= 2.6D-04, 2.0D-02, 1.9D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.589028 2 S s 89 -5.590259 3 S s 16 3.608360 1 Pt px 81 -1.748937 2 S dyy 83 -1.748817 2 S dzz 118 1.749406 3 S dyy 120 1.749285 3 S dzz 78 -1.583857 2 S dxx 115 1.584257 3 S dxx 59 1.232652 2 S s Vector 74 Occ=0.000000D+00 E= 1.157692D+00 MO Center= -2.5D-05, -1.1D-02, -1.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.792233 1 Pt fyyz 45 1.616562 1 Pt fyzz 38 -0.538049 1 Pt fxxy 39 -0.517814 1 Pt fxxz 46 -0.421667 1 Pt fzzz 43 -0.356242 1 Pt fyyy 5 0.247216 1 Pt s 52 0.219950 2 S s 89 0.216409 3 S s 4 -0.196716 1 Pt s Vector 75 Occ=0.000000D+00 E= 1.157907D+00 MO Center= -3.0D-05, -1.4D-02, -1.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.796423 1 Pt fyzz 44 -1.619442 1 Pt fyyz 39 0.514676 1 Pt fxxz 38 -0.495320 1 Pt fxxy 43 -0.430749 1 Pt fyyy 46 0.365188 1 Pt fzzz 65 -0.110201 2 S pz 102 -0.110152 3 S pz 68 0.108836 2 S pz 105 0.108790 3 S pz Vector 76 Occ=0.000000D+00 E= 1.162629D+00 MO Center= 1.2D-06, -3.7D-02, -3.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.816255 1 Pt fxyz 52 0.441821 2 S s 89 -0.441996 3 S s 16 0.310941 1 Pt px 26 -0.257559 1 Pt dxy 27 -0.247876 1 Pt dxz 32 0.187591 1 Pt dxy 33 0.180538 1 Pt dxz 20 0.156082 1 Pt dxy 21 0.150214 1 Pt dxz Vector 77 Occ=0.000000D+00 E= 1.175318D+00 MO Center= -1.0D-04, 1.5D-02, 1.4D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.477749 1 Pt fxxy 39 1.422315 1 Pt fxxz 5 -0.855826 1 Pt s 52 -0.692511 2 S s 89 -0.691980 3 S s 6 -0.667256 1 Pt s 4 0.662889 1 Pt s 31 0.524768 1 Pt dxx 46 -0.511830 1 Pt fzzz 43 -0.501469 1 Pt fyyy Vector 78 Occ=0.000000D+00 E= 1.175339D+00 MO Center= -9.9D-05, -4.4D-03, -4.2D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.490943 1 Pt fxxz 38 1.435011 1 Pt fxxy 43 -0.506708 1 Pt fyyy 46 0.497501 1 Pt fzzz 65 0.332213 2 S pz 102 0.332155 3 S pz 68 -0.330070 2 S pz 105 -0.330017 3 S pz 64 -0.319750 2 S py 101 -0.319694 3 S py Vector 79 Occ=0.000000D+00 E= 1.179507D+00 MO Center= 1.7D-06, -2.4D-02, -2.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.923148 1 Pt fxyy 42 -1.923149 1 Pt fxzz 41 -0.147546 1 Pt fxyz 27 0.118639 1 Pt dxz 26 -0.114180 1 Pt dxy 33 -0.096901 1 Pt dxz 32 0.093260 1 Pt dxy 21 -0.069996 1 Pt dxz 20 0.067365 1 Pt dxy 75 0.058837 2 S dyy Vector 80 Occ=0.000000D+00 E= 1.237095D+00 MO Center= -3.6D-04, -2.1D-02, -2.0D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 12.071362 1 Pt s 5 11.608099 1 Pt s 4 -8.413181 1 Pt s 52 6.836641 2 S s 89 6.834762 3 S s 25 -4.700703 1 Pt dxx 34 -4.253659 1 Pt dyy 36 -4.253731 1 Pt dzz 31 -4.163600 1 Pt dxx 28 -3.646338 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.341107D+00 MO Center= 2.3D-04, 2.9D-02, 2.8D-02, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.976028 2 S s 89 -5.976912 3 S s 16 2.281747 1 Pt px 78 -2.011104 2 S dxx 115 2.011332 3 S dxx 81 -1.958202 2 S dyy 83 -1.958191 2 S dzz 118 1.958442 3 S dyy 120 1.958431 3 S dzz 50 -0.802997 2 S s Vector 82 Occ=0.000000D+00 E= 1.466171D+00 MO Center= 8.6D-04, 2.7D-02, 2.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.994940 2 S pz 105 0.995309 3 S pz 67 0.957245 2 S py 104 -0.957599 3 S py 65 0.890929 2 S pz 102 -0.891261 3 S pz 64 -0.857174 2 S py 101 0.857493 3 S py 71 0.820820 2 S pz 108 -0.821079 3 S pz Vector 83 Occ=0.000000D+00 E= 1.466318D+00 MO Center= 8.8D-04, 2.3D-02, 2.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.994370 2 S py 104 -0.994751 3 S py 68 0.956695 2 S pz 105 -0.957062 3 S pz 64 -0.890292 2 S py 101 0.890636 3 S py 65 -0.856561 2 S pz 102 0.856892 3 S pz 70 -0.820140 2 S py 107 0.820407 3 S py Vector 84 Occ=0.000000D+00 E= 1.481590D+00 MO Center= -8.2D-04, 2.9D-02, 2.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.941187 2 S py 104 0.940787 3 S py 68 0.905818 2 S pz 105 0.905433 3 S pz 64 -0.841629 2 S py 101 -0.841274 3 S py 65 -0.810001 2 S pz 102 -0.809659 3 S pz 38 -0.750905 1 Pt fxxy 39 -0.722687 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.481853D+00 MO Center= -8.0D-04, 2.4D-02, 2.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.940397 2 S pz 105 -0.940011 3 S pz 67 0.905058 2 S py 104 0.904686 3 S py 65 0.840977 2 S pz 102 0.840634 3 S pz 64 -0.809373 2 S py 101 -0.809043 3 S py 39 0.753925 1 Pt fxxz 38 -0.725593 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.549300D+00 MO Center= -1.2D-04, -3.5D-03, -3.3D-03, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.617829 1 Pt s 4 -11.459706 1 Pt s 31 -8.169788 1 Pt dxx 6 8.004627 1 Pt s 52 6.861007 2 S s 89 6.860649 3 S s 28 -6.441866 1 Pt dyy 30 -6.441901 1 Pt dzz 25 -3.853131 1 Pt dxx 34 -3.684195 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.749122D+00 MO Center= 3.8D-04, 1.7D-02, 1.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.104579 2 S s 89 -3.104868 3 S s 16 1.499247 1 Pt px 69 1.400286 2 S px 106 1.400489 3 S px 66 -1.321159 2 S px 103 -1.321414 3 S px 81 -1.063049 2 S dyy 83 -1.063074 2 S dzz 118 1.063187 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.843042D+00 MO Center= -3.1D-04, 2.2D-02, 2.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.048019 1 Pt s 4 -5.576606 1 Pt s 28 -3.827542 1 Pt dyy 30 -3.827619 1 Pt dzz 6 3.270640 1 Pt s 34 -2.002207 1 Pt dyy 36 -2.002196 1 Pt dzz 31 -1.819514 1 Pt dxx 25 -1.754338 1 Pt dxx 52 1.630513 2 S s Vector 89 Occ=0.000000D+00 E= 1.871046D+00 MO Center= 6.0D-04, 2.9D-02, 2.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.350264 2 S dyz 113 -1.350610 3 S dyz 82 -0.838982 2 S dyz 119 0.839201 3 S dyz 41 -0.383362 1 Pt fxyz 73 0.032577 2 S dxy 110 0.032583 3 S dxy 74 0.031352 2 S dxz 111 0.031357 3 S dxz 77 -0.026548 2 S dzz Vector 90 Occ=0.000000D+00 E= 1.871238D+00 MO Center= 6.1D-04, 2.9D-02, 2.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675008 2 S dyy 77 -0.675008 2 S dzz 112 -0.675184 3 S dyy 114 0.675184 3 S dzz 81 -0.419517 2 S dyy 83 0.419517 2 S dzz 118 0.419628 3 S dyy 120 -0.419628 3 S dzz 40 -0.195950 1 Pt fxyy 42 0.195949 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.884079D+00 MO Center= -5.5D-04, 2.8D-02, 2.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.357031 2 S dyz 113 1.356688 3 S dyz 82 -0.866295 2 S dyz 119 -0.866079 3 S dyz 35 0.238325 1 Pt dyz 29 -0.104896 1 Pt dyz 23 0.032188 1 Pt dyz 5 -0.029111 1 Pt s 75 0.026423 2 S dyy 112 0.026416 3 S dyy Vector 92 Occ=0.000000D+00 E= 1.884135D+00 MO Center= -5.6D-04, 2.8D-02, 2.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678514 2 S dyy 77 -0.678514 2 S dzz 112 0.678339 3 S dyy 114 -0.678339 3 S dzz 81 -0.433172 2 S dyy 83 0.433172 2 S dzz 118 -0.433062 3 S dyy 120 0.433062 3 S dzz 34 0.119264 1 Pt dyy 36 -0.119265 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.965169D+00 MO Center= 3.3D-04, 2.5D-02, 2.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941031 2 S dxz 111 0.941170 3 S dxz 73 0.905594 2 S dxy 110 -0.905728 3 S dxy 39 -0.810507 1 Pt fxxz 38 0.779986 1 Pt fxxy 80 0.676651 2 S dxz 117 -0.676756 3 S dxz 79 -0.651170 2 S dxy 116 0.651272 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.966339D+00 MO Center= 3.3D-04, 2.4D-02, 2.3D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.937958 2 S dxy 110 -0.938099 3 S dxy 74 0.902637 2 S dxz 111 -0.902773 3 S dxz 38 0.803692 1 Pt fxxy 39 0.773427 1 Pt fxxz 5 0.705610 1 Pt s 79 -0.676168 2 S dxy 116 0.676276 3 S dxy 80 -0.650706 2 S dxz Vector 95 Occ=0.000000D+00 E= 2.032051D+00 MO Center= -2.7D-04, 2.7D-02, 2.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.992269 2 S dxz 111 -0.992140 3 S dxz 73 0.954901 2 S dxy 110 0.954776 3 S dxy 80 0.837128 2 S dxz 117 0.837024 3 S dxz 79 -0.805602 2 S dxy 116 -0.805502 3 S dxy 33 0.637360 1 Pt dxz 32 -0.613357 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.032227D+00 MO Center= -2.8D-04, 2.6D-02, 2.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.991548 2 S dxy 110 0.991416 3 S dxy 74 0.954207 2 S dxz 111 0.954079 3 S dxz 79 -0.836873 2 S dxy 116 -0.836767 3 S dxy 80 -0.805357 2 S dxz 117 -0.805254 3 S dxz 32 -0.641412 1 Pt dxy 33 -0.617256 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.172558D+00 MO Center= 8.3D-08, -1.7D-02, -1.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.291166 1 Pt py 15 3.167793 1 Pt pz 43 -1.977690 1 Pt fyyy 45 -1.962954 1 Pt fyzz 46 -1.904143 1 Pt fzzz 44 -1.887605 1 Pt fyyz 38 -1.772566 1 Pt fxxy 39 -1.706119 1 Pt fxxz 11 -0.671091 1 Pt py 12 -0.645934 1 Pt pz Vector 98 Occ=0.000000D+00 E= 2.172719D+00 MO Center= -5.9D-07, -1.2D-02, -1.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.293674 1 Pt pz 14 3.170207 1 Pt py 46 1.979476 1 Pt fzzz 44 1.965742 1 Pt fyyz 43 -1.905822 1 Pt fyyy 45 -1.890407 1 Pt fyzz 39 1.770911 1 Pt fxxz 38 -1.704527 1 Pt fxxy 12 0.671664 1 Pt pz 11 -0.646486 1 Pt py Vector 99 Occ=0.000000D+00 E= 2.219220D+00 MO Center= -5.3D-05, 2.2D-02, 2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.015145 1 Pt px 13 1.796770 1 Pt px 52 1.546061 2 S s 89 -1.545955 3 S s 59 1.087781 2 S s 96 -1.087623 3 S s 51 -0.812170 2 S s 88 0.812060 3 S s 78 0.802295 2 S dxx 115 -0.802150 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.378053D+00 MO Center= 4.4D-05, 5.7D-03, 5.5D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.231867 1 Pt s 4 -4.658162 1 Pt s 28 -3.214635 1 Pt dyy 30 -3.214695 1 Pt dzz 52 -2.741108 2 S s 89 -2.741038 3 S s 66 -1.888048 2 S px 103 1.887888 3 S px 6 1.807527 1 Pt s 34 -1.463110 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.510367D+00 MO Center= 1.5D-04, -1.1D-02, -1.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.270319 1 Pt px 40 -4.028865 1 Pt fxyy 42 -4.028984 1 Pt fxzz 37 -2.993071 1 Pt fxxx 10 -1.838092 1 Pt px 16 -0.788813 1 Pt px 66 0.679910 2 S px 103 0.680122 3 S px 59 -0.644345 2 S s 96 0.644262 3 S s Vector 102 Occ=0.000000D+00 E= 2.537140D+00 MO Center= -1.1D-04, -3.2D-03, -3.1D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.995040 1 Pt s 25 -6.424954 1 Pt dxx 28 -5.598757 1 Pt dyy 30 -5.598740 1 Pt dzz 3 -4.522885 1 Pt s 31 -3.297001 1 Pt dxx 6 2.249617 1 Pt s 34 -2.202112 1 Pt dyy 36 -2.202113 1 Pt dzz 52 1.198512 2 S s Vector 103 Occ=0.000000D+00 E= 3.602790D+00 MO Center= 3.0D-04, 2.7D-02, 2.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.102163 1 Pt s 6 6.124380 1 Pt s 51 5.536866 2 S s 88 5.537533 3 S s 52 5.267736 2 S s 89 5.268363 3 S s 4 -4.538304 1 Pt s 28 -2.771340 1 Pt dyy 30 -2.771349 1 Pt dzz 31 -2.596732 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.622877D+00 MO Center= -2.5D-04, 2.6D-02, 2.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.845262 2 S s 89 -5.844533 3 S s 51 5.400318 2 S s 88 -5.399659 3 S s 81 -2.611000 2 S dyy 83 -2.610985 2 S dzz 118 2.610684 3 S dyy 120 2.610670 3 S dzz 78 -2.505842 2 S dxx 115 2.505525 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198869D+01 MO Center= 4.1D-04, 2.8D-02, 2.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.647231 2 S s 88 3.647841 3 S s 5 2.704348 1 Pt s 6 2.541655 1 Pt s 52 2.415595 2 S s 89 2.415996 3 S s 49 -2.251016 2 S s 86 -2.251391 3 S s 75 -1.691219 2 S dyy 77 -1.691218 2 S dzz Vector 106 Occ=0.000000D+00 E= 1.201161D+01 MO Center= -3.6D-04, 2.8D-02, 2.7D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627411 2 S s 88 -3.626805 3 S s 52 2.642473 2 S s 89 -2.642031 3 S s 49 -2.252714 2 S s 86 2.252338 3 S s 72 -1.712212 2 S dxx 75 -1.704404 2 S dyy 77 -1.704405 2 S dzz 109 1.711928 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313448D+01 MO Center= 2.8D-06, -1.3D-02, -1.3D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.079700 1 Pt s 3 -13.997739 1 Pt s 19 -11.335972 1 Pt dxx 22 -11.380382 1 Pt dyy 24 -11.380384 1 Pt dzz 2 -6.334051 1 Pt s 1 2.405858 1 Pt s 5 1.736010 1 Pt s 6 -0.876611 1 Pt s 25 -0.838479 1 Pt dxx Vector 108 Occ=0.000000D+00 E= 1.701150D+01 MO Center= 7.7D-04, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700283 2 S pz 95 -0.700511 3 S pz 57 0.673855 2 S py 94 0.674075 3 S py 55 0.617181 2 S pz 92 0.617381 3 S pz 54 -0.593889 2 S py 91 -0.594082 3 S py 65 0.479629 2 S pz 102 0.479785 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701155D+01 MO Center= 7.7D-04, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699815 2 S py 94 0.700044 3 S py 58 0.673405 2 S pz 95 0.673625 3 S pz 54 -0.616766 2 S py 91 -0.616967 3 S py 55 -0.593490 2 S pz 92 -0.593683 3 S pz 64 -0.479319 2 S py 101 -0.479476 3 S py Vector 110 Occ=0.000000D+00 E= 1.702166D+01 MO Center= -7.2D-04, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701087 2 S pz 95 0.700859 3 S pz 57 0.674658 2 S py 94 -0.674439 3 S py 55 0.617439 2 S pz 92 -0.617238 3 S pz 54 -0.594163 2 S py 91 0.593970 3 S py 65 0.482280 2 S pz 102 -0.482123 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702177D+01 MO Center= -7.2D-04, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700999 2 S py 94 -0.700771 3 S py 58 0.674574 2 S pz 95 -0.674354 3 S pz 54 -0.617356 2 S py 91 0.617155 3 S py 55 -0.594084 2 S pz 92 0.593890 3 S pz 64 -0.482243 2 S py 101 0.482087 3 S py Vector 112 Occ=0.000000D+00 E= 1.715836D+01 MO Center= 1.6D-04, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984838 2 S px 93 0.984896 3 S px 53 -0.857919 2 S px 90 -0.857969 3 S px 63 -0.725162 2 S px 100 -0.725203 3 S px 66 0.514112 2 S px 103 0.514139 3 S px 13 0.407683 1 Pt px 69 -0.267331 2 S px Vector 113 Occ=0.000000D+00 E= 1.738531D+01 MO Center= -1.1D-04, 2.7D-02, 2.6D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.002956 2 S px 93 1.002897 3 S px 31 0.958755 1 Pt dxx 52 -0.933524 2 S s 89 -0.933489 3 S s 53 0.859588 2 S px 90 -0.859538 3 S px 63 0.816131 2 S px 100 -0.816082 3 S px 5 0.803633 1 Pt s Vector 114 Occ=0.000000D+00 E= 4.935839D+01 MO Center= 2.6D-06, -1.3D-02, -1.3D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.099906 1 Pt pz 11 2.983568 1 Pt py 9 2.351667 1 Pt pz 8 -2.263410 1 Pt py 44 2.017200 1 Pt fyyz 46 2.017158 1 Pt fzzz 39 2.002011 1 Pt fxxz 43 -1.941453 1 Pt fyyy 45 -1.941501 1 Pt fyzz 38 -1.926876 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.936048D+01 MO Center= 2.6D-06, -1.3D-02, -1.3D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.099595 1 Pt py 12 2.983269 1 Pt pz 8 -2.351686 1 Pt py 9 -2.263429 1 Pt pz 43 -2.017750 1 Pt fyyy 45 -2.017776 1 Pt fyzz 38 -2.002267 1 Pt fxxy 44 -1.942052 1 Pt fyyz 46 -1.942024 1 Pt fzzz 39 -1.927123 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027513D+01 MO Center= 2.5D-06, -1.4D-02, -1.3D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.112118 1 Pt px 13 3.370645 1 Pt px 7 -3.274296 1 Pt px 40 -3.169235 1 Pt fxyy 42 -3.169246 1 Pt fxzz 37 -3.054974 1 Pt fxxx 16 -0.433373 1 Pt px 59 -0.348431 2 S s 96 0.348396 3 S s 52 0.240570 2 S s Vector 117 Occ=0.000000D+00 E= 7.955497D+01 MO Center= 2.7D-06, -1.3D-02, -1.3D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.406438 1 Pt s 2 -9.888733 1 Pt s 19 -9.582094 1 Pt dxx 22 -9.595155 1 Pt dyy 24 -9.595155 1 Pt dzz 3 -9.033883 1 Pt s 1 4.700171 1 Pt s 5 -1.074320 1 Pt s 6 -0.733735 1 Pt s 31 0.335333 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942345D+02 MO Center= 4.9D-04, 2.9D-02, 2.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378095 2 S s 85 1.378377 3 S s 49 -1.226791 2 S s 86 -1.227042 3 S s 47 -1.098401 2 S s 84 -1.098626 3 S s 51 0.831996 2 S s 88 0.832167 3 S s 5 0.618439 1 Pt s 50 0.610242 2 S s Vector 119 Occ=0.000000D+00 E= 1.942565D+02 MO Center= -4.4D-04, 2.9D-02, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378571 2 S s 85 -1.378289 3 S s 49 -1.228129 2 S s 86 1.227878 3 S s 47 -1.098667 2 S s 84 1.098442 3 S s 51 0.826873 2 S s 88 -0.826703 3 S s 52 0.618099 2 S s 89 -0.617974 3 S s Vector 120 Occ=0.000000D+00 E= 2.982008D+02 MO Center= 2.7D-06, -1.3D-02, -1.3D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.696282 1 Pt s 2 -4.557811 1 Pt s 19 -3.884245 1 Pt dxx 22 -3.888709 1 Pt dyy 24 -3.888709 1 Pt dzz 3 -3.532166 1 Pt s 1 3.417467 1 Pt s 5 -0.520596 1 Pt s 6 -0.296770 1 Pt s 28 0.155044 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 9 10 7 8 5 6 overlap 1.000 1.000 0.997 0.997 0.999 0.999 0.999 0.999 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.940 0.940 0.985 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.990 0.993 0.997 0.938 0.937 0.993 0.998 0.996 0.993 0.992 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 41 overlap 0.999 0.997 0.993 0.997 0.995 0.994 0.996 0.995 0.992 0.975 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 42 43 44 54 52 45 46 48 47 overlap 0.966 0.998 0.997 0.996 1.000 0.995 0.994 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 55 53 58 57 56 60 59 overlap 0.997 0.997 0.943 0.964 0.924 0.952 0.954 0.979 0.998 0.997 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.995 0.998 0.997 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 75 74 80 overlap 0.887 0.999 0.883 0.981 0.984 1.000 0.994 0.985 0.981 0.998 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 90 89 88 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 1.000 1.000 0.999 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 98 97 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7590 (Exact = 3.7500) center of mass -------------- x = 0.00001515 y = -0.00570782 z = -0.00549290 moments of inertia (a.u.) ------------------ 0.583777438016 -0.000072779001 -0.000070038597 -0.000072779001 1194.649131576968 -0.291673860107 -0.000070038597 -0.291673860107 1194.671526541969 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000096 -0.000888 -0.000578 0.001561 1 0 1 0 0.011406 -0.722859 -0.539422 1.273687 1 0 0 1 0.010979 -0.695639 -0.519109 1.225728 2 2 0 0 -19.215159 -344.124372 -272.796692 597.705905 2 1 1 0 -0.000003 -0.000018 -0.000020 0.000035 2 1 0 1 -0.000003 -0.000017 -0.000020 0.000034 2 0 2 0 -32.654088 -19.155778 -13.603267 0.104957 2 0 1 1 0.012972 -0.041797 -0.046237 0.101005 2 0 0 2 -32.655083 -19.152568 -13.599717 0.097202 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000005 -0.025302 -0.024349 -0.000006 0.000282 0.000271 2 S -4.321795 0.054036 0.052001 0.009490 -0.000141 -0.000136 3 S 4.321887 0.054035 0.052000 -0.009484 -0.000141 -0.000136 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.05 | 0.74 | ---------------------------------------- | WALL | 0.06 | 0.82 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -915.43242087 -3.6D-03 0.00949 0.00448 0.04952 0.10496 91.9 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 93.2 Time prior to 1st pass: 93.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4327854192 -1.08D+03 2.30D-04 4.13D-03 94.2 2.23D-04 4.36D-03 d= 0,ls=0.0,diis 2 -915.4328558181 -7.04D-05 4.10D-05 6.95D-06 95.1 5.33D-05 6.15D-06 d= 0,ls=0.0,diis 3 -915.4328532058 2.61D-06 2.74D-05 1.28D-05 96.0 4.62D-05 1.47D-05 d= 0,ls=0.0,diis 4 -915.4328584487 -5.24D-06 8.60D-06 1.29D-06 97.0 9.82D-06 1.27D-06 d= 0,ls=0.0,diis 5 -915.4328590893 -6.41D-07 2.86D-06 1.81D-08 97.9 3.84D-06 2.01D-08 Total DFT energy = -915.432859089265 One electron energy = -1618.293532693473 Coulomb energy = 603.940135927359 Exchange-Corr. energy = -62.742370642562 Nuclear repulsion energy = 161.662908319411 Numeric. integr. density = 48.999999856735 Total iterative time = 4.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914938D+01 MO Center= 2.1D+00, 3.0D-02, 2.9D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.641210 3 S s 84 0.402760 3 S s 48 -0.129563 2 S s 47 -0.081382 2 S s Vector 2 Occ=1.000000D+00 E=-8.914938D+01 MO Center= -2.1D+00, 3.0D-02, 2.9D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.641210 2 S s 47 0.402760 2 S s 85 0.129564 3 S s 84 0.081382 3 S s Vector 3 Occ=1.000000D+00 E=-8.228898D+00 MO Center= 7.4D-01, 3.0D-02, 2.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.478958 3 S s 86 0.424877 3 S s 50 -0.342811 2 S s 49 -0.304119 2 S s 85 -0.260809 3 S s 48 0.186683 2 S s 84 -0.097301 3 S s 47 0.069647 2 S s Vector 4 Occ=1.000000D+00 E=-8.228896D+00 MO Center= -7.4D-01, 3.0D-02, 2.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.479019 2 S s 49 0.424885 2 S s 87 0.342896 3 S s 86 0.304129 3 S s 48 -0.260810 2 S s 85 -0.186685 3 S s 47 -0.097301 2 S s 84 -0.069647 3 S s Vector 5 Occ=1.000000D+00 E=-6.195888D+00 MO Center= 1.5D+00, 3.0D-02, 2.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.462980 3 S pz 94 0.445519 3 S py 92 -0.247933 3 S pz 91 0.238583 3 S py 58 0.212417 2 S pz 57 -0.204405 2 S py 55 0.113754 2 S pz 54 -0.109464 2 S py 102 -0.038909 3 S pz 101 0.037441 3 S py Vector 6 Occ=1.000000D+00 E=-6.195887D+00 MO Center= -1.5D+00, 3.0D-02, 2.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.462982 2 S pz 57 0.445522 2 S py 55 -0.247933 2 S pz 54 0.238583 2 S py 95 -0.212422 3 S pz 94 0.204411 3 S py 92 -0.113753 3 S pz 91 0.109464 3 S py 65 -0.038896 2 S pz 64 0.037429 2 S py Vector 7 Occ=1.000000D+00 E=-6.195879D+00 MO Center= 1.5D+00, 3.0D-02, 2.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.462357 3 S py 95 0.444920 3 S pz 91 0.247600 3 S py 92 0.238262 3 S pz 57 -0.212545 2 S py 58 -0.204528 2 S pz 54 -0.113823 2 S py 55 -0.109530 2 S pz 101 0.038856 3 S py 102 0.037391 3 S pz Vector 8 Occ=1.000000D+00 E=-6.195878D+00 MO Center= -1.5D+00, 3.0D-02, 2.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.462359 2 S py 58 0.444922 2 S pz 54 0.247600 2 S py 55 0.238262 2 S pz 94 0.212550 3 S py 95 0.204535 3 S pz 91 0.113822 3 S py 92 0.109530 3 S pz 64 0.038843 2 S py 65 0.037378 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182339D+00 MO Center= 7.6D-02, 3.0D-02, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.507620 3 S px 56 0.491067 2 S px 90 -0.271809 3 S px 53 0.262948 2 S px 100 -0.043194 3 S px 63 0.041806 2 S px Vector 10 Occ=1.000000D+00 E=-6.182331D+00 MO Center= -7.6D-02, 3.0D-02, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.507730 2 S px 93 0.491181 3 S px 53 0.271799 2 S px 90 0.262938 3 S px 63 0.042561 2 S px 100 0.041153 3 S px Vector 11 Occ=1.000000D+00 E=-4.203497D+00 MO Center= 8.5D-06, -1.6D-02, -1.6D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032410 1 Pt s 2 -0.902030 1 Pt s 4 0.308599 1 Pt s 1 0.305195 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.453997D+00 MO Center= 8.3D-06, -1.6D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489480 1 Pt px 7 0.457721 1 Pt px 13 0.122908 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.433161D+00 MO Center= 8.5D-06, -1.6D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355348 1 Pt py 12 0.341975 1 Pt pz 8 0.331148 1 Pt py 9 0.318685 1 Pt pz 14 0.086132 1 Pt py 15 0.082891 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.432924D+00 MO Center= 8.5D-06, -1.6D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355326 1 Pt pz 11 -0.341954 1 Pt py 9 0.331136 1 Pt pz 8 -0.318674 1 Pt py 15 0.086160 1 Pt pz 14 -0.082917 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.785598D-01 MO Center= -2.0D-05, 2.5D-02, 2.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.508332 2 S s 88 0.508321 3 S s 50 -0.256379 2 S s 87 -0.256373 3 S s 52 0.200973 2 S s 89 0.200968 3 S s 49 -0.155760 2 S s 86 -0.155757 3 S s 3 -0.124317 1 Pt s 25 0.094682 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.620798D-01 MO Center= 7.0D-05, 2.9D-02, 2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530259 2 S s 88 -0.530270 3 S s 50 -0.265804 2 S s 87 0.265810 3 S s 52 0.198823 2 S s 89 -0.198825 3 S s 49 -0.161630 2 S s 86 0.161634 3 S s 48 0.075055 2 S s 85 -0.075057 3 S s Vector 17 Occ=1.000000D+00 E=-6.394594D-01 MO Center= -2.5D-05, 1.4D-02, 1.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.368731 1 Pt dxx 66 0.307713 2 S px 103 -0.307706 3 S px 25 0.244976 1 Pt dxx 3 -0.223267 1 Pt s 22 -0.198688 1 Pt dyy 24 -0.198711 1 Pt dzz 63 0.153204 2 S px 100 -0.153200 3 S px 51 -0.150911 2 S s Vector 18 Occ=1.000000D+00 E=-6.067516D-01 MO Center= -2.9D-05, 3.2D-03, 3.1D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.573755 1 Pt dxy 21 0.552162 1 Pt dxz 26 0.299375 1 Pt dxy 27 0.288108 1 Pt dxz 67 -0.216685 2 S py 104 0.216677 3 S py 68 -0.208530 2 S pz 105 0.208522 3 S pz 64 -0.104745 2 S py 101 0.104741 3 S py Vector 19 Occ=1.000000D+00 E=-6.065331D-01 MO Center= -2.8D-05, 5.1D-03, 4.9D-03, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.572768 1 Pt dxz 20 0.551212 1 Pt dxy 27 -0.299029 1 Pt dxz 26 0.287775 1 Pt dxy 68 0.218064 2 S pz 105 -0.218055 3 S pz 67 -0.209857 2 S py 104 0.209849 3 S py 65 0.105416 2 S pz 102 -0.105411 3 S pz Vector 20 Occ=1.000000D+00 E=-5.585124D-01 MO Center= 1.2D-04, 3.8D-02, 3.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.323930 2 S pz 105 -0.323944 3 S pz 67 0.311756 2 S py 104 0.311771 3 S py 65 -0.155961 2 S pz 102 -0.155969 3 S pz 64 0.150100 2 S py 101 0.150107 3 S py 71 -0.126479 2 S pz 108 -0.126484 3 S pz Vector 21 Occ=1.000000D+00 E=-5.584248D-01 MO Center= 1.3D-04, 3.4D-02, 3.2D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324994 2 S py 104 0.325009 3 S py 68 0.312781 2 S pz 105 0.312795 3 S pz 64 0.156510 2 S py 101 0.156517 3 S py 65 0.150628 2 S pz 102 0.150635 3 S pz 70 0.126775 2 S py 107 0.126781 3 S py Vector 22 Occ=1.000000D+00 E=-5.431031D-01 MO Center= 1.4D-05, -2.7D-02, -2.6D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.602932 1 Pt dyy 24 -0.602932 1 Pt dzz 28 0.295998 1 Pt dyy 30 -0.295998 1 Pt dzz 34 0.099122 1 Pt dyy 36 -0.099122 1 Pt dzz 23 -0.046257 1 Pt dyz 68 0.033475 2 S pz 105 0.033483 3 S pz 67 -0.032217 2 S py Vector 23 Occ=1.000000D+00 E=-5.378189D-01 MO Center= 9.1D-05, 3.6D-02, 3.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.442021 2 S px 103 0.442032 3 S px 63 0.208230 2 S px 100 0.208236 3 S px 69 0.164457 2 S px 106 0.164459 3 S px 16 -0.156177 1 Pt px 10 0.150998 1 Pt px 56 -0.143807 2 S px 93 -0.143811 3 S px Vector 24 Occ=1.000000D+00 E=-4.929958D-01 MO Center= -4.5D-05, 9.2D-03, 8.8D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.650457 1 Pt dxz 20 0.625934 1 Pt dxy 27 -0.320395 1 Pt dxz 26 0.308316 1 Pt dxy 68 -0.252104 2 S pz 105 0.252092 3 S pz 67 0.242600 2 S py 104 -0.242588 3 S py 65 -0.123642 2 S pz 102 0.123636 3 S pz Vector 25 Occ=1.000000D+00 E=-4.929216D-01 MO Center= -4.6D-05, -2.9D-03, -2.8D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.649365 1 Pt dxy 21 0.624883 1 Pt dxz 26 0.319961 1 Pt dxy 27 0.307898 1 Pt dxz 67 0.250405 2 S py 104 -0.250391 3 S py 68 0.240964 2 S pz 105 -0.240951 3 S pz 64 0.122836 2 S py 101 -0.122829 3 S py Vector 26 Occ=1.000000D+00 E=-4.897576D-01 MO Center= -1.8D-05, -1.6D-02, -1.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.509633 1 Pt s 19 -0.498276 1 Pt dxx 3 -0.395646 1 Pt s 25 -0.248307 1 Pt dxx 24 0.233810 1 Pt dzz 2 0.232554 1 Pt s 22 0.233576 1 Pt dyy 6 0.204404 1 Pt s 28 0.136617 1 Pt dyy 30 0.136732 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.173663D-01 MO Center= 9.6D-06, -1.9D-02, -1.8D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170759 1 Pt dyz 29 0.599493 1 Pt dyz 35 0.264467 1 Pt dyz 82 0.027342 2 S dyz 119 0.027341 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.211685D-01 MO Center= 3.2D-05, -5.9D-02, -5.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.158164 1 Pt s 5 0.699391 1 Pt s 3 -0.347434 1 Pt s 19 0.336695 1 Pt dxx 69 -0.337597 2 S px 106 0.337596 3 S px 66 -0.312736 2 S px 103 0.312736 3 S px 52 -0.251436 2 S s 89 -0.251439 3 S s Vector 29 Occ=0.000000D+00 E=-1.805966D-01 MO Center= 1.3D-05, -1.7D-02, -1.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.746875 1 Pt pz 17 0.718729 1 Pt py 15 -0.233445 1 Pt pz 14 0.224648 1 Pt py 12 0.198984 1 Pt pz 11 -0.191485 1 Pt py 80 -0.118832 2 S dxz 117 0.118831 3 S dxz 71 0.116080 2 S pz 108 0.116077 3 S pz Vector 30 Occ=0.000000D+00 E=-1.803231D-01 MO Center= 1.3D-05, 6.1D-02, 5.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.745026 1 Pt py 18 0.716949 1 Pt pz 6 0.267587 1 Pt s 14 0.231813 1 Pt py 15 0.223077 1 Pt pz 11 -0.197829 1 Pt py 12 -0.190374 1 Pt pz 79 0.117154 2 S dxy 116 -0.117153 3 S dxy 70 -0.116325 2 S py Vector 31 Occ=0.000000D+00 E=-1.205403D-01 MO Center= 4.0D-05, -1.3D-02, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.522293 2 S s 96 -1.522310 3 S s 16 0.556498 1 Pt px 69 0.318784 2 S px 106 0.318793 3 S px 51 -0.300666 2 S s 88 0.300663 3 S s 52 -0.250054 2 S s 89 0.250063 3 S s 50 0.098960 2 S s Vector 32 Occ=0.000000D+00 E=-1.116712D-01 MO Center= -7.5D-06, 1.6D-02, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.512922 2 S s 96 1.512898 3 S s 31 -0.728135 1 Pt dxx 4 -0.630568 1 Pt s 6 -0.499743 1 Pt s 69 0.493553 2 S px 106 -0.493542 3 S px 34 -0.479647 1 Pt dyy 36 -0.479643 1 Pt dzz 3 0.400179 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.152358D-02 MO Center= 1.0D-04, -2.0D-02, -1.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.810433 2 S py 98 0.810446 3 S py 62 0.778881 2 S pz 99 0.778894 3 S pz 17 -0.595922 1 Pt py 18 -0.572727 1 Pt pz 6 -0.466712 1 Pt s 60 0.217674 2 S px 97 -0.217794 3 S px 70 -0.194110 2 S py Vector 34 Occ=0.000000D+00 E=-7.142027D-02 MO Center= 7.9D-05, 5.0D-02, 4.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.821108 2 S pz 99 -0.821122 3 S pz 61 0.789173 2 S py 98 0.789188 3 S py 18 0.599777 1 Pt pz 17 -0.576445 1 Pt py 71 0.197823 2 S pz 108 0.197829 3 S pz 70 -0.190132 2 S py 107 -0.190137 3 S py Vector 35 Occ=0.000000D+00 E=-6.418922D-02 MO Center= 1.2D-04, 1.4D-01, 1.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.423984 1 Pt s 60 -1.378529 2 S px 97 1.378569 3 S px 59 -0.431723 2 S s 96 -0.431736 3 S s 69 0.410469 2 S px 106 -0.410476 3 S px 52 0.320440 2 S s 89 0.320445 3 S s 66 0.154481 2 S px Vector 36 Occ=0.000000D+00 E=-6.246777D-02 MO Center= -2.8D-06, 5.4D-02, 5.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.793662 2 S py 98 -0.793653 3 S py 62 0.762115 2 S pz 99 -0.762106 3 S pz 70 -0.224988 2 S py 107 0.224986 3 S py 71 -0.216041 2 S pz 108 0.216039 3 S pz 16 -0.127342 1 Pt px 60 -0.125105 2 S px Vector 37 Occ=0.000000D+00 E=-6.239526D-02 MO Center= -3.8D-05, 3.1D-02, 3.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.795372 2 S pz 99 0.795355 3 S pz 61 0.763765 2 S py 98 -0.763747 3 S py 71 0.226748 2 S pz 108 -0.226744 3 S pz 70 -0.217740 2 S py 107 0.217735 3 S py 68 0.114481 2 S pz 105 -0.114480 3 S pz Vector 38 Occ=0.000000D+00 E=-5.349160D-02 MO Center= -1.3D-04, 7.8D-02, 7.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.990961 2 S s 96 -1.990884 3 S s 16 1.796795 1 Pt px 60 1.742656 2 S px 97 1.742573 3 S px 52 0.226744 2 S s 89 -0.226758 3 S s 78 -0.203810 2 S dxx 115 0.203809 3 S dxx 69 0.186247 2 S px Vector 39 Occ=0.000000D+00 E= 2.524559D-02 MO Center= -3.2D-05, -1.1D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.784475 1 Pt px 59 4.343085 2 S s 96 -4.342758 3 S s 69 1.741145 2 S px 106 1.741092 3 S px 52 1.470304 2 S s 89 -1.470216 3 S s 60 0.709273 2 S px 97 0.709162 3 S px 78 -0.256353 2 S dxx Vector 40 Occ=0.000000D+00 E= 2.954041D-02 MO Center= 5.8D-06, -2.8D-03, -2.7D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.790355 1 Pt dyy 36 -0.790355 1 Pt dzz 81 0.273316 2 S dyy 83 -0.273316 2 S dzz 118 0.273314 3 S dyy 120 -0.273314 3 S dzz 28 -0.262536 1 Pt dyy 30 0.262537 1 Pt dzz 22 -0.207034 1 Pt dyy 24 0.207034 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.608070D-02 MO Center= 7.2D-06, -1.6D-03, -1.5D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543304 1 Pt dyz 82 0.572496 2 S dyz 119 0.572494 3 S dyz 29 -0.557048 1 Pt dyz 23 -0.439585 1 Pt dyz 76 0.136648 2 S dyz 113 0.136647 3 S dyz 6 -0.084676 1 Pt s 34 0.043080 1 Pt dyy Vector 42 Occ=0.000000D+00 E= 4.751872D-02 MO Center= 1.4D-05, -7.8D-02, -7.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.811299 1 Pt s 59 -6.095173 2 S s 96 -6.095111 3 S s 4 -3.406131 1 Pt s 60 -3.255517 2 S px 97 3.255475 3 S px 34 -3.076024 1 Pt dyy 36 -3.076285 1 Pt dzz 31 -2.757414 1 Pt dxx 25 -1.730347 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.978419D-02 MO Center= 4.2D-05, 5.4D-03, 5.2D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.359984 1 Pt dxz 32 1.308802 1 Pt dxy 71 -0.493428 2 S pz 108 0.493417 3 S pz 70 0.474858 2 S py 107 -0.474848 3 S py 27 0.399278 1 Pt dxz 80 0.389994 2 S dxz 117 0.390010 3 S dxz 26 -0.384251 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 6.042170D-02 MO Center= 4.6D-05, 5.3D-02, 5.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.357492 1 Pt dxy 33 1.306403 1 Pt dxz 16 1.109774 1 Pt px 59 0.729867 2 S s 96 -0.730166 3 S s 70 0.488445 2 S py 107 -0.488436 3 S py 71 0.470062 2 S pz 108 -0.470053 3 S pz 26 -0.395815 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.131564D-01 MO Center= 7.8D-05, 3.1D-02, 3.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.542560 2 S dyy 83 -0.542559 2 S dzz 118 -0.542573 3 S dyy 120 0.542574 3 S dzz 75 0.124522 2 S dyy 77 -0.124522 2 S dzz 112 -0.124526 3 S dyy 114 0.124526 3 S dzz 40 -0.066944 1 Pt fxyy 42 0.066944 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.132300D-01 MO Center= 7.4D-05, 3.1D-02, 3.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.085205 2 S dyz 119 -1.085231 3 S dyz 76 0.249083 2 S dyz 113 -0.249089 3 S dyz 41 -0.129436 1 Pt fxyz 79 0.043936 2 S dxy 116 0.043939 3 S dxy 80 0.042284 2 S dxz 117 0.042287 3 S dxz Vector 47 Occ=0.000000D+00 E= 1.149026D-01 MO Center= 2.7D-04, 2.0D-02, 1.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.534028 1 Pt s 52 -3.311134 2 S s 89 -3.311195 3 S s 69 -2.606673 2 S px 106 2.606789 3 S px 60 1.934623 2 S px 97 -1.934869 3 S px 4 -1.564195 1 Pt s 31 1.361750 1 Pt dxx 6 -1.204081 1 Pt s Vector 48 Occ=0.000000D+00 E= 1.260351D-01 MO Center= -2.1D-04, 1.6D-02, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.697951 2 S s 96 -2.697748 3 S s 16 2.409388 1 Pt px 60 2.338482 2 S px 97 2.338303 3 S px 69 -1.166736 2 S px 106 -1.166580 3 S px 52 -0.806041 2 S s 89 0.805738 3 S s 13 -0.770547 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.307302D-01 MO Center= -1.3D-06, 3.2D-02, 3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.261409 2 S pz 108 -1.261394 3 S pz 70 1.221798 2 S py 107 1.221781 3 S py 62 0.865149 2 S pz 99 0.865139 3 S pz 61 -0.838016 2 S py 98 -0.838003 3 S py 68 0.420805 2 S pz 105 0.420801 3 S pz Vector 50 Occ=0.000000D+00 E= 1.307372D-01 MO Center= 5.2D-07, 1.3D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.250945 2 S py 107 1.250918 3 S py 71 1.211796 2 S pz 108 1.211770 3 S pz 61 -0.863517 2 S py 98 -0.863492 3 S py 62 -0.836458 2 S pz 99 -0.836433 3 S pz 67 -0.416564 2 S py 104 -0.416556 3 S py Vector 51 Occ=0.000000D+00 E= 1.569068D-01 MO Center= 5.4D-05, 3.0D-02, 2.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.456578 2 S pz 108 1.456630 3 S pz 70 1.402916 2 S py 107 -1.402970 3 S py 62 1.152197 2 S pz 99 -1.152195 3 S pz 61 -1.109749 2 S py 98 1.109746 3 S py 68 0.459258 2 S pz 105 -0.459276 3 S pz Vector 52 Occ=0.000000D+00 E= 1.570155D-01 MO Center= 5.1D-05, 6.5D-02, 6.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.454473 2 S py 107 -1.454523 3 S py 71 1.400895 2 S pz 108 -1.400944 3 S pz 61 -1.149074 2 S py 98 1.149078 3 S py 62 -1.106748 2 S pz 99 1.106752 3 S pz 67 -0.458417 2 S py 104 0.458433 3 S py Vector 53 Occ=0.000000D+00 E= 1.628435D-01 MO Center= -3.0D-05, 3.3D-02, 3.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.933940 1 Pt s 4 -3.646597 1 Pt s 31 -3.179424 1 Pt dxx 28 -1.747872 1 Pt dyy 30 -1.746862 1 Pt dzz 69 1.703426 2 S px 106 -1.703313 3 S px 34 -1.682382 1 Pt dyy 36 -1.685509 1 Pt dzz 59 1.594055 2 S s Vector 54 Occ=0.000000D+00 E= 1.683890D-01 MO Center= -2.4D-05, -7.4D-02, -7.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.747691 1 Pt pz 17 0.719537 1 Pt py 80 0.638089 2 S dxz 117 -0.638087 3 S dxz 79 -0.614062 2 S dxy 116 0.614059 3 S dxy 15 0.452046 1 Pt pz 14 -0.435024 1 Pt py 71 0.387098 2 S pz 108 0.386940 3 S pz Vector 55 Occ=0.000000D+00 E= 1.698418D-01 MO Center= -6.1D-05, -5.8D-02, -5.6D-02, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.972013 1 Pt s 4 -1.889931 1 Pt s 31 -1.297621 1 Pt dxx 6 1.220674 1 Pt s 52 -1.022978 2 S s 89 -1.022997 3 S s 34 -0.981836 1 Pt dyy 36 -0.970586 1 Pt dzz 28 -0.896114 1 Pt dyy 30 -0.899577 1 Pt dzz Vector 56 Occ=0.000000D+00 E= 1.772760D-01 MO Center= -3.0D-05, 1.1D-01, 1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.627410 1 Pt dyy 36 -0.627422 1 Pt dzz 81 -0.447701 2 S dyy 83 0.447704 2 S dzz 118 -0.447685 3 S dyy 120 0.447689 3 S dzz 18 -0.262283 1 Pt pz 17 0.252423 1 Pt py 80 0.235301 2 S dxz 117 -0.235297 3 S dxz Vector 57 Occ=0.000000D+00 E= 1.797927D-01 MO Center= -3.1D-05, 9.6D-02, 9.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.321697 1 Pt dyz 82 -0.900062 2 S dyz 119 -0.900032 3 S dyz 29 -0.388390 1 Pt dyz 5 0.288514 1 Pt s 6 0.270181 1 Pt s 23 -0.260974 1 Pt dyz 76 -0.212959 2 S dyz 113 -0.212953 3 S dyz 17 0.211160 1 Pt py Vector 58 Occ=0.000000D+00 E= 1.836449D-01 MO Center= 1.3D-04, 6.3D-02, 6.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.440819 1 Pt px 59 1.954229 2 S s 69 1.944551 2 S px 96 -1.954236 3 S s 106 1.944572 3 S px 52 -0.833082 2 S s 89 0.833299 3 S s 78 0.552598 2 S dxx 115 -0.552636 3 S dxx 66 -0.535795 2 S px Vector 59 Occ=0.000000D+00 E= 3.478362D-01 MO Center= 9.8D-04, -1.1D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.988649 1 Pt px 52 7.783836 2 S s 89 -7.789057 3 S s 59 3.666327 2 S s 96 -3.658230 3 S s 69 2.784844 2 S px 106 2.786367 3 S px 51 -2.086639 2 S s 88 2.088300 3 S s 81 -1.308114 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.491736D-01 MO Center= -9.8D-04, -5.7D-02, -5.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.483790 1 Pt s 5 8.777515 1 Pt s 4 -7.938578 1 Pt s 34 -6.116354 1 Pt dyy 36 -6.116452 1 Pt dzz 59 -5.376290 2 S s 96 -5.381677 3 S s 31 -4.997264 1 Pt dxx 25 -3.803129 1 Pt dxx 52 3.749189 2 S s Vector 61 Occ=0.000000D+00 E= 3.771985D-01 MO Center= 9.2D-05, -9.1D-03, -8.7D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.018866 1 Pt pz 14 1.942937 1 Pt py 12 0.842447 1 Pt pz 11 -0.810763 1 Pt py 18 0.729531 1 Pt pz 17 -0.702095 1 Pt py 62 -0.473232 2 S pz 99 -0.473305 3 S pz 39 0.464064 1 Pt fxxz 61 0.455433 2 S py Vector 62 Occ=0.000000D+00 E= 3.781097D-01 MO Center= 7.6D-05, -7.0D-02, -6.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.945542 1 Pt s 5 2.936953 1 Pt s 4 -2.351161 1 Pt s 14 -1.946683 1 Pt py 15 -1.873475 1 Pt pz 34 -1.718660 1 Pt dyy 36 -1.718448 1 Pt dzz 59 -1.459013 2 S s 96 -1.458726 3 S s 31 -1.252878 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.026888D-01 MO Center= -6.0D-05, -2.5D-03, -2.4D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.175336 1 Pt dxz 32 2.093426 1 Pt dxy 71 -0.958778 2 S pz 108 0.958695 3 S pz 70 0.922675 2 S py 107 -0.922596 3 S py 80 -0.815787 2 S dxz 117 -0.815742 3 S dxz 79 0.785069 2 S dxy 116 0.785026 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.045243D-01 MO Center= -4.5D-05, 7.4D-02, 7.1D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.183020 1 Pt dxy 33 2.100820 1 Pt dxz 16 1.819858 1 Pt px 52 1.434062 2 S s 89 -1.434326 3 S s 70 0.935664 2 S py 107 -0.935590 3 S py 71 0.900432 2 S pz 108 -0.900362 3 S pz 79 0.805388 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.261910D-01 MO Center= 2.4D-05, 5.5D-02, 5.3D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.924144 1 Pt s 4 -3.759380 1 Pt s 31 -3.023545 1 Pt dxx 6 2.965336 1 Pt s 28 -1.708322 1 Pt dyy 30 -1.708309 1 Pt dzz 34 -1.423204 1 Pt dyy 36 -1.423292 1 Pt dzz 25 -1.252322 1 Pt dxx 69 -0.791934 2 S px Vector 66 Occ=0.000000D+00 E= 5.432132D-01 MO Center= 9.6D-05, -2.3D-02, -2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.033355 2 S s 89 -9.033355 3 S s 31 8.654801 1 Pt dxx 6 -3.673410 1 Pt s 5 3.347039 1 Pt s 69 -3.264766 2 S px 106 3.264833 3 S px 60 1.615728 2 S px 97 -1.615806 3 S px 51 1.577099 2 S s Vector 67 Occ=0.000000D+00 E= 7.182629D-01 MO Center= -4.0D-05, -7.5D-03, -7.2D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.594099 1 Pt px 52 3.123372 2 S s 89 -3.123040 3 S s 69 1.593395 2 S px 106 1.593269 3 S px 10 -1.361338 1 Pt px 16 1.217066 1 Pt px 51 -1.051004 2 S s 88 1.050962 3 S s 37 -0.851566 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.230248D-01 MO Center= -2.0D-06, -1.7D-02, -1.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.784867 1 Pt s 4 -23.267832 1 Pt s 6 14.683656 1 Pt s 25 -12.294005 1 Pt dxx 28 -11.910420 1 Pt dyy 30 -11.910410 1 Pt dzz 31 -9.397532 1 Pt dxx 34 -8.308936 1 Pt dyy 36 -8.308951 1 Pt dzz 3 4.515651 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.105645D+00 MO Center= 8.7D-06, -1.6D-02, -1.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442921 1 Pt dyy 30 -1.442921 1 Pt dzz 22 -0.948589 1 Pt dyy 24 0.948589 1 Pt dzz 34 -0.690100 1 Pt dyy 36 0.690100 1 Pt dzz 29 -0.110704 1 Pt dyz 23 0.072778 1 Pt dyz 35 0.052946 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.125226D+00 MO Center= 8.3D-06, -1.6D-02, -1.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873384 1 Pt dyz 23 -1.914100 1 Pt dyz 35 -1.364919 1 Pt dyz 28 0.063168 1 Pt dyy 30 -0.047058 1 Pt dzz 22 -0.037828 1 Pt dyy 24 0.035599 1 Pt dzz 82 0.033778 2 S dyz 119 0.033780 3 S dyz 36 0.032159 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.135387D+00 MO Center= 1.7D-04, -2.8D-02, -2.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.660840 2 S s 89 -5.661514 3 S s 16 3.423552 1 Pt px 81 -1.802028 2 S dyy 83 -1.802020 2 S dzz 118 1.802278 3 S dyy 120 1.802269 3 S dzz 78 -1.640708 2 S dxx 115 1.640920 3 S dxx 69 1.187746 2 S px Vector 72 Occ=0.000000D+00 E= 1.143726D+00 MO Center= 6.2D-05, -6.8D-04, -6.5D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.119274 1 Pt dxz 26 2.039478 1 Pt dxy 21 1.330555 1 Pt dxz 33 1.303274 1 Pt dxz 20 -1.280456 1 Pt dxy 32 -1.254202 1 Pt dxy 68 0.253418 2 S pz 105 -0.253467 3 S pz 67 -0.243876 2 S py 104 0.243923 3 S py Vector 73 Occ=0.000000D+00 E= 1.145561D+00 MO Center= 6.5D-05, 4.3D-02, 4.1D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.332361 2 S s 89 -2.332563 3 S s 26 -1.955011 1 Pt dxy 27 -1.881399 1 Pt dxz 16 1.680045 1 Pt px 32 1.235095 1 Pt dxy 20 1.219475 1 Pt dxy 33 1.188590 1 Pt dxz 21 1.173558 1 Pt dxz 81 -0.689357 2 S dyy Vector 74 Occ=0.000000D+00 E= 1.164291D+00 MO Center= -6.8D-05, 3.5D-02, 3.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -1.512238 1 Pt fxxy 5 1.451028 1 Pt s 39 -1.455328 1 Pt fxxz 6 1.141815 1 Pt s 4 -1.069661 1 Pt s 52 0.992928 2 S s 89 0.992545 3 S s 31 -0.745573 1 Pt dxx 28 -0.497195 1 Pt dyy 30 -0.499506 1 Pt dzz Vector 75 Occ=0.000000D+00 E= 1.164536D+00 MO Center= -6.5D-05, -3.0D-03, -2.9D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.521115 1 Pt fxxz 38 1.463870 1 Pt fxxy 68 -0.407274 2 S pz 105 -0.407233 3 S pz 43 -0.403910 1 Pt fyyy 46 0.405121 1 Pt fzzz 65 0.391987 2 S pz 67 0.391946 2 S py 102 0.391945 3 S pz 104 0.391907 3 S py Vector 76 Occ=0.000000D+00 E= 1.171668D+00 MO Center= 7.6D-06, -3.0D-02, -2.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.921595 1 Pt fxyy 42 -1.921595 1 Pt fxzz 27 0.149893 1 Pt dxz 41 -0.147429 1 Pt fxyz 26 -0.144259 1 Pt dxy 33 -0.117450 1 Pt dxz 32 0.113035 1 Pt dxy 21 -0.089221 1 Pt dxz 20 0.085868 1 Pt dxy 75 0.059959 2 S dyy Vector 77 Occ=0.000000D+00 E= 1.190284D+00 MO Center= 7.3D-06, -2.5D-02, -2.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.846122 1 Pt fxyz 76 0.123159 2 S dyz 113 -0.123152 3 S dyz 26 -0.105314 1 Pt dxy 27 -0.101354 1 Pt dxz 32 0.089864 1 Pt dxy 33 0.086485 1 Pt dxz 42 -0.077160 1 Pt fxzz 40 0.070381 1 Pt fxyy 20 0.061074 1 Pt dxy Vector 78 Occ=0.000000D+00 E= 1.205566D+00 MO Center= 6.6D-06, -7.6D-03, -7.4D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.766810 1 Pt fyyz 45 1.579335 1 Pt fyzz 5 1.351145 1 Pt s 6 1.256043 1 Pt s 4 -0.959956 1 Pt s 52 0.766270 2 S s 89 0.766202 3 S s 46 -0.551929 1 Pt fzzz 25 -0.509297 1 Pt dxx 31 -0.503981 1 Pt dxx Vector 79 Occ=0.000000D+00 E= 1.205592D+00 MO Center= 7.5D-06, -1.6D-02, -1.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.776896 1 Pt fyzz 44 -1.588919 1 Pt fyyz 43 -0.549880 1 Pt fyyy 46 0.485544 1 Pt fzzz 39 0.261213 1 Pt fxxz 38 -0.251267 1 Pt fxxy 68 0.082547 2 S pz 105 0.082544 3 S pz 67 -0.079405 2 S py 104 -0.079401 3 S py Vector 80 Occ=0.000000D+00 E= 1.214597D+00 MO Center= -2.0D-04, -4.8D-02, -4.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.736613 1 Pt s 6 12.319861 1 Pt s 4 -8.998159 1 Pt s 52 6.933711 2 S s 89 6.932643 3 S s 25 -4.994401 1 Pt dxx 31 -4.436102 1 Pt dxx 34 -4.448063 1 Pt dyy 36 -4.448186 1 Pt dzz 28 -3.983931 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.324282D+00 MO Center= 1.3D-04, 2.8D-02, 2.7D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.741895 2 S s 89 -5.742397 3 S s 16 2.088193 1 Pt px 78 -1.914274 2 S dxx 115 1.914403 3 S dxx 81 -1.890190 2 S dyy 83 -1.890181 2 S dzz 118 1.890325 3 S dyy 120 1.890316 3 S dzz 50 -0.767800 2 S s Vector 82 Occ=0.000000D+00 E= 1.416851D+00 MO Center= 4.0D-04, 2.8D-02, 2.7D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.994069 2 S pz 105 0.994240 3 S pz 67 0.956688 2 S py 104 -0.956852 3 S py 65 0.881033 2 S pz 102 -0.881185 3 S pz 64 -0.847902 2 S py 101 0.848048 3 S py 71 0.841415 2 S pz 108 -0.841536 3 S pz Vector 83 Occ=0.000000D+00 E= 1.417087D+00 MO Center= 4.1D-04, 2.3D-02, 2.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993194 2 S py 104 -0.993369 3 S py 68 0.955845 2 S pz 105 -0.956014 3 S pz 64 -0.880130 2 S py 101 0.880286 3 S py 65 -0.847033 2 S pz 102 0.847184 3 S pz 70 -0.840353 2 S py 107 0.840477 3 S py Vector 84 Occ=0.000000D+00 E= 1.437866D+00 MO Center= -3.6D-04, 2.9D-02, 2.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.923792 2 S py 104 -0.923608 3 S py 68 -0.889007 2 S pz 105 -0.888830 3 S pz 38 0.856313 1 Pt fxxy 39 0.824070 1 Pt fxxz 64 0.816795 2 S py 101 0.816634 3 S py 65 0.786039 2 S pz 102 0.785884 3 S pz Vector 85 Occ=0.000000D+00 E= 1.438139D+00 MO Center= -3.5D-04, 2.3D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.922813 2 S pz 105 0.922634 3 S pz 67 -0.888065 2 S py 104 -0.887893 3 S py 39 -0.859545 1 Pt fxxz 38 0.827179 1 Pt fxxy 65 -0.815930 2 S pz 102 -0.815773 3 S pz 64 0.785207 2 S py 101 0.785056 3 S py Vector 86 Occ=0.000000D+00 E= 1.537013D+00 MO Center= -5.8D-05, -4.8D-03, -4.6D-03, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.417011 1 Pt s 4 -11.314640 1 Pt s 31 -8.077089 1 Pt dxx 6 7.775410 1 Pt s 52 6.767799 2 S s 89 6.767597 3 S s 28 -6.356667 1 Pt dyy 30 -6.356683 1 Pt dzz 25 -3.828974 1 Pt dxx 34 -3.603976 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.727917D+00 MO Center= 2.4D-04, 1.7D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.003367 2 S s 89 -3.003526 3 S s 16 1.461119 1 Pt px 69 1.406537 2 S px 106 1.406661 3 S px 66 -1.292457 2 S px 103 -1.292617 3 S px 81 -1.023253 2 S dyy 83 -1.023299 2 S dzz 118 1.023328 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.815921D+00 MO Center= -1.9D-04, 2.2D-02, 2.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.806857 1 Pt s 4 -5.528790 1 Pt s 28 -3.755856 1 Pt dyy 30 -3.755926 1 Pt dzz 6 3.103728 1 Pt s 34 -1.936181 1 Pt dyy 36 -1.936188 1 Pt dzz 31 -1.842334 1 Pt dxx 25 -1.707762 1 Pt dxx 52 1.567756 2 S s Vector 89 Occ=0.000000D+00 E= 1.817283D+00 MO Center= 3.4D-04, 3.1D-02, 3.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.673861 2 S dyy 77 -0.673861 2 S dzz 112 -0.673954 3 S dyy 114 0.673954 3 S dzz 81 -0.423253 2 S dyy 83 0.423253 2 S dzz 118 0.423313 3 S dyy 120 -0.423313 3 S dzz 40 -0.200129 1 Pt fxyy 42 0.200129 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817400D+00 MO Center= 3.4D-04, 3.1D-02, 3.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.347428 2 S dyz 113 -1.347618 3 S dyz 82 -0.846454 2 S dyz 119 0.846575 3 S dyz 41 -0.410060 1 Pt fxyz 73 0.036057 2 S dxy 110 0.036060 3 S dxy 74 0.034702 2 S dxz 111 0.034705 3 S dxz 77 -0.026627 2 S dzz Vector 91 Occ=0.000000D+00 E= 1.830127D+00 MO Center= -2.9D-04, 2.9D-02, 2.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677342 2 S dyy 77 -0.677342 2 S dzz 112 0.677250 3 S dyy 114 -0.677249 3 S dzz 81 -0.436704 2 S dyy 83 0.436705 2 S dzz 118 -0.436645 3 S dyy 120 0.436646 3 S dzz 34 0.122643 1 Pt dyy 36 -0.122640 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.830132D+00 MO Center= -3.0D-04, 2.9D-02, 2.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354662 2 S dyz 113 1.354474 3 S dyz 82 -0.873419 2 S dyz 119 -0.873300 3 S dyz 35 0.245873 1 Pt dyz 29 -0.117437 1 Pt dyz 5 -0.049753 1 Pt s 23 0.038871 1 Pt dyz 4 0.029361 1 Pt s 73 0.026065 2 S dxy Vector 93 Occ=0.000000D+00 E= 1.936268D+00 MO Center= 2.0D-04, 2.6D-02, 2.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941730 2 S dxz 111 0.941810 3 S dxz 73 0.906269 2 S dxy 110 -0.906346 3 S dxy 39 -0.784683 1 Pt fxxz 38 0.755136 1 Pt fxxy 80 0.679324 2 S dxz 117 -0.679384 3 S dxz 79 -0.653744 2 S dxy 116 0.653802 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.937665D+00 MO Center= 2.0D-04, 2.5D-02, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.938359 2 S dxy 110 -0.938440 3 S dxy 74 0.903025 2 S dxz 111 -0.903103 3 S dxz 5 0.831458 1 Pt s 38 0.776999 1 Pt fxxy 39 0.747741 1 Pt fxxz 6 0.677054 1 Pt s 79 -0.678955 2 S dxy 116 0.679016 3 S dxy Vector 95 Occ=0.000000D+00 E= 2.001651D+00 MO Center= -1.5D-04, 2.8D-02, 2.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990747 2 S dxz 111 -0.990672 3 S dxz 73 0.953430 2 S dxy 110 0.953358 3 S dxy 80 0.834240 2 S dxz 117 0.834179 3 S dxz 79 -0.802818 2 S dxy 116 -0.802759 3 S dxy 33 0.636690 1 Pt dxz 32 -0.612708 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.001928D+00 MO Center= -1.5D-04, 2.8D-02, 2.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.989762 2 S dxy 110 0.989686 3 S dxy 74 0.952482 2 S dxz 111 0.952409 3 S dxz 79 -0.833808 2 S dxy 116 -0.833747 3 S dxy 80 -0.802402 2 S dxz 117 -0.802343 3 S dxz 32 -0.641855 1 Pt dxy 33 -0.617679 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.189807D+00 MO Center= 7.2D-06, -1.5D-02, -1.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.282855 1 Pt pz 14 3.160143 1 Pt py 44 1.989071 1 Pt fyyz 46 1.973921 1 Pt fzzz 45 -1.916536 1 Pt fyzz 43 -1.899531 1 Pt fyyy 39 1.768519 1 Pt fxxz 38 -1.702413 1 Pt fxxy 12 0.665942 1 Pt pz 11 -0.641049 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.189871D+00 MO Center= 9.4D-06, -2.2D-02, -2.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.276570 1 Pt py 15 3.154096 1 Pt pz 45 -1.984470 1 Pt fyzz 43 -1.969842 1 Pt fyyy 44 -1.912047 1 Pt fyyz 46 -1.895627 1 Pt fzzz 38 -1.769890 1 Pt fxxy 39 -1.703732 1 Pt fxxz 11 -0.664430 1 Pt py 12 -0.639595 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.201639D+00 MO Center= -1.1D-05, 2.2D-02, 2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.940017 1 Pt px 13 1.630533 1 Pt px 52 1.356661 2 S s 89 -1.356635 3 S s 59 1.063794 2 S s 96 -1.063698 3 S s 51 -0.836440 2 S s 78 0.832284 2 S dxx 88 0.836381 3 S s 115 -0.832206 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.357222D+00 MO Center= 2.1D-05, 5.6D-03, 5.4D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.314149 1 Pt s 4 -4.717875 1 Pt s 28 -3.272225 1 Pt dyy 30 -3.272296 1 Pt dzz 52 -2.552844 2 S s 89 -2.552803 3 S s 6 1.832767 1 Pt s 66 -1.813956 2 S px 103 1.813859 3 S px 34 -1.486047 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.507375D+00 MO Center= 6.8D-05, -1.4D-02, -1.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.188090 1 Pt px 40 -4.004323 1 Pt fxyy 42 -4.004454 1 Pt fxzz 37 -2.975387 1 Pt fxxx 10 -1.814742 1 Pt px 16 -0.813076 1 Pt px 66 0.666548 2 S px 103 0.666623 3 S px 59 -0.634977 2 S s 96 0.634921 3 S s Vector 102 Occ=0.000000D+00 E= 2.545283D+00 MO Center= -3.0D-05, -4.8D-03, -4.6D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 17.033575 1 Pt s 25 -6.359101 1 Pt dxx 28 -5.608346 1 Pt dyy 30 -5.608321 1 Pt dzz 3 -4.522887 1 Pt s 31 -3.261482 1 Pt dxx 6 2.209935 1 Pt s 34 -2.193128 1 Pt dyy 36 -2.193131 1 Pt dzz 52 1.136577 2 S s Vector 103 Occ=0.000000D+00 E= 3.568556D+00 MO Center= 1.7D-04, 2.8D-02, 2.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.083643 1 Pt s 6 6.047298 1 Pt s 51 5.529624 2 S s 88 5.529982 3 S s 52 5.321773 2 S s 89 5.322102 3 S s 4 -4.513956 1 Pt s 28 -2.768218 1 Pt dyy 30 -2.768228 1 Pt dzz 31 -2.628631 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.587008D+00 MO Center= -1.3D-04, 2.7D-02, 2.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.823432 2 S s 89 -5.823034 3 S s 51 5.401992 2 S s 88 -5.401639 3 S s 81 -2.614245 2 S dyy 83 -2.614227 2 S dzz 118 2.614074 3 S dyy 120 2.614056 3 S dzz 78 -2.499757 2 S dxx 115 2.499586 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196073D+01 MO Center= 2.0D-04, 3.0D-02, 2.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.645721 2 S s 88 3.646012 3 S s 5 2.681403 1 Pt s 6 2.501437 1 Pt s 52 2.413448 2 S s 89 2.413632 3 S s 49 -2.251636 2 S s 86 -2.251816 3 S s 4 -1.780874 1 Pt s 72 -1.687675 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.198086D+01 MO Center= -1.6D-04, 2.9D-02, 2.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.625990 2 S s 88 -3.625701 3 S s 52 2.611694 2 S s 89 -2.611480 3 S s 49 -2.252983 2 S s 86 2.252803 3 S s 72 -1.709970 2 S dxx 109 1.709834 3 S dxx 75 -1.700521 2 S dyy 77 -1.700523 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314551D+01 MO Center= 8.6D-06, -1.6D-02, -1.6D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.054554 1 Pt s 3 -13.991640 1 Pt s 19 -11.333967 1 Pt dxx 22 -11.377889 1 Pt dyy 24 -11.377890 1 Pt dzz 2 -6.332753 1 Pt s 1 2.405275 1 Pt s 5 1.760821 1 Pt s 6 -0.838988 1 Pt s 25 -0.840114 1 Pt dxx Vector 108 Occ=0.000000D+00 E= 1.698291D+01 MO Center= 3.0D-04, 3.0D-02, 2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700442 2 S pz 95 -0.700527 3 S pz 57 0.674027 2 S py 94 0.674110 3 S py 55 0.617162 2 S pz 92 0.617238 3 S pz 54 -0.593889 2 S py 91 -0.593961 3 S py 65 0.479042 2 S pz 102 0.479101 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698298D+01 MO Center= 3.0D-04, 3.0D-02, 2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699893 2 S py 94 0.699978 3 S py 58 0.673499 2 S pz 95 0.673581 3 S pz 54 -0.616676 2 S py 91 -0.616751 3 S py 55 -0.593421 2 S pz 92 -0.593493 3 S pz 64 -0.478679 2 S py 101 -0.478738 3 S py Vector 110 Occ=0.000000D+00 E= 1.699268D+01 MO Center= -2.6D-04, 3.0D-02, 2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701080 2 S pz 95 0.700995 3 S pz 57 0.674671 2 S py 94 -0.674589 3 S py 55 0.617292 2 S pz 92 -0.617217 3 S pz 54 -0.594040 2 S py 91 0.593967 3 S py 65 0.481495 2 S pz 102 -0.481436 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699282D+01 MO Center= -2.6D-04, 3.0D-02, 2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700916 2 S py 94 -0.700831 3 S py 58 0.674513 2 S pz 95 -0.674431 3 S pz 54 -0.617142 2 S py 91 0.617068 3 S py 55 -0.593895 2 S pz 92 0.593823 3 S pz 64 -0.481408 2 S py 101 0.481349 3 S py Vector 112 Occ=0.000000D+00 E= 1.714647D+01 MO Center= 9.8D-05, 3.0D-02, 2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984456 2 S px 93 0.984489 3 S px 53 -0.857769 2 S px 90 -0.857798 3 S px 63 -0.722930 2 S px 100 -0.722953 3 S px 66 0.509162 2 S px 103 0.509177 3 S px 13 0.401666 1 Pt px 69 -0.270700 2 S px Vector 113 Occ=0.000000D+00 E= 1.736357D+01 MO Center= -5.5D-05, 2.8D-02, 2.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001736 2 S px 93 1.001703 3 S px 31 0.924417 1 Pt dxx 52 -0.895158 2 S s 89 -0.895139 3 S s 53 0.859324 2 S px 90 -0.859295 3 S px 63 0.809717 2 S px 100 -0.809689 3 S px 66 -0.785640 2 S px Vector 114 Occ=0.000000D+00 E= 4.932527D+01 MO Center= 8.5D-06, -1.6D-02, -1.6D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100435 1 Pt pz 11 2.984140 1 Pt py 9 2.351653 1 Pt pz 8 -2.263444 1 Pt py 44 2.015856 1 Pt fyyz 46 2.015854 1 Pt fzzz 39 2.001534 1 Pt fxxz 43 -1.940241 1 Pt fyyy 45 -1.940244 1 Pt fyzz 38 -1.926459 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932767D+01 MO Center= 8.5D-06, -1.6D-02, -1.6D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100071 1 Pt py 12 2.983791 1 Pt pz 8 -2.351676 1 Pt py 9 -2.263467 1 Pt pz 43 -2.016552 1 Pt fyyy 45 -2.016534 1 Pt fyzz 38 -2.001837 1 Pt fxxy 44 -1.940893 1 Pt fyyz 46 -1.940913 1 Pt fzzz 39 -1.926750 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027372D+01 MO Center= 8.5D-06, -1.7D-02, -1.6D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.116760 1 Pt px 13 3.353994 1 Pt px 7 -3.274284 1 Pt px 40 -3.162839 1 Pt fxyy 42 -3.162852 1 Pt fxzz 37 -3.052008 1 Pt fxxx 16 -0.437040 1 Pt px 59 -0.346322 2 S s 96 0.346301 3 S s 52 0.240074 2 S s Vector 117 Occ=0.000000D+00 E= 7.953997D+01 MO Center= 8.6D-06, -1.6D-02, -1.6D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.397875 1 Pt s 2 -9.888383 1 Pt s 19 -9.581801 1 Pt dxx 22 -9.594463 1 Pt dyy 24 -9.594464 1 Pt dzz 3 -9.031936 1 Pt s 1 4.699854 1 Pt s 5 -1.064911 1 Pt s 6 -0.717668 1 Pt s 31 0.331703 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942236D+02 MO Center= 2.0D-04, 3.0D-02, 2.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378170 2 S s 85 1.378279 3 S s 49 -1.226862 2 S s 86 -1.226958 3 S s 47 -1.098478 2 S s 84 -1.098564 3 S s 51 0.832187 2 S s 88 0.832253 3 S s 5 0.614393 1 Pt s 50 0.610387 2 S s Vector 119 Occ=0.000000D+00 E= 1.942430D+02 MO Center= -1.6D-04, 3.0D-02, 2.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378450 2 S s 85 -1.378342 3 S s 49 -1.227915 2 S s 86 1.227818 3 S s 47 -1.098601 2 S s 84 1.098514 3 S s 51 0.827158 2 S s 88 -0.827093 3 S s 50 0.607547 2 S s 52 0.610097 2 S s Vector 120 Occ=0.000000D+00 E= 2.981032D+02 MO Center= 8.6D-06, -1.6D-02, -1.6D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.695593 1 Pt s 2 -4.558579 1 Pt s 19 -3.884888 1 Pt dxx 22 -3.889224 1 Pt dyy 24 -3.889224 1 Pt dzz 3 -3.532146 1 Pt s 1 3.417834 1 Pt s 5 -0.517213 1 Pt s 6 -0.290684 1 Pt s 28 0.153685 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913760D+01 MO Center= 2.0D+00, 3.0D-02, 2.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.629177 3 S s 84 0.395262 3 S s 48 -0.179058 2 S s 47 -0.112488 2 S s Vector 2 Occ=1.000000D+00 E=-8.913760D+01 MO Center= -2.0D+00, 3.0D-02, 2.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.629178 2 S s 47 0.395262 2 S s 85 0.179059 3 S s 84 0.112488 3 S s Vector 3 Occ=1.000000D+00 E=-8.218252D+00 MO Center= 4.7D-01, 3.0D-02, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.458947 3 S s 86 0.404455 3 S s 50 -0.372545 2 S s 49 -0.328323 2 S s 85 -0.248862 3 S s 48 0.202018 2 S s 84 -0.092857 3 S s 47 0.075378 2 S s Vector 4 Occ=1.000000D+00 E=-8.218251D+00 MO Center= -4.7D-01, 3.0D-02, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.459018 2 S s 49 0.404464 2 S s 87 0.372632 3 S s 86 0.328333 3 S s 48 -0.248863 2 S s 85 -0.202020 3 S s 47 -0.092857 2 S s 84 -0.075378 3 S s Vector 5 Occ=1.000000D+00 E=-6.175727D+00 MO Center= 5.5D-02, 3.0D-02, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.505802 3 S px 56 0.493788 2 S px 90 -0.270483 3 S px 53 0.264060 2 S px 100 -0.042992 3 S px 63 0.041987 2 S px Vector 6 Occ=1.000000D+00 E=-6.175718D+00 MO Center= -5.5D-02, 3.0D-02, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.505920 2 S px 93 0.493909 3 S px 53 0.270474 2 S px 90 0.264051 3 S px 63 0.042326 2 S px 100 0.041305 3 S px Vector 7 Occ=1.000000D+00 E=-6.174211D+00 MO Center= 9.5D-01, 3.0D-02, 2.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.428683 3 S py 95 0.412625 3 S pz 57 -0.275915 2 S py 58 -0.265580 2 S pz 91 0.228586 3 S py 92 0.220023 3 S pz 54 -0.147127 2 S py 55 -0.141616 2 S pz 101 0.035716 3 S py 102 0.034378 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174210D+00 MO Center= -9.5D-01, 3.0D-02, 2.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.428687 2 S py 58 0.412625 2 S pz 94 0.275921 3 S py 95 0.265581 3 S pz 54 0.228586 2 S py 55 0.220021 2 S pz 91 0.147126 3 S py 92 0.141613 3 S pz 64 0.035697 2 S py 65 0.034359 2 S pz Vector 9 Occ=1.000000D+00 E=-6.174208D+00 MO Center= 9.3D-01, 3.0D-02, 2.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.427626 3 S pz 94 0.411607 3 S py 58 0.278183 2 S pz 57 -0.267764 2 S py 92 -0.228022 3 S pz 91 0.219480 3 S py 55 0.148336 2 S pz 54 -0.142780 2 S py 102 -0.035628 3 S pz 101 0.034294 3 S py Vector 10 Occ=1.000000D+00 E=-6.174207D+00 MO Center= -9.3D-01, 3.0D-02, 2.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.427631 2 S pz 57 0.411609 2 S py 95 -0.278192 3 S pz 94 0.267768 3 S py 55 -0.228022 2 S pz 54 0.219478 2 S py 92 -0.148337 3 S pz 91 0.142778 3 S py 65 -0.035609 2 S pz 64 0.034274 2 S py Vector 11 Occ=1.000000D+00 E=-4.219929D+00 MO Center= 8.6D-06, -1.6D-02, -1.6D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031094 1 Pt s 2 -0.899769 1 Pt s 1 0.304435 1 Pt s 4 0.304802 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.468693D+00 MO Center= 8.6D-06, -1.6D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355318 1 Pt py 12 0.341948 1 Pt pz 8 0.330620 1 Pt py 9 0.318180 1 Pt pz 14 0.083635 1 Pt py 15 0.080488 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.468139D+00 MO Center= 8.6D-06, -1.6D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355313 1 Pt pz 11 -0.341943 1 Pt py 9 0.330631 1 Pt pz 8 -0.318190 1 Pt py 15 0.083693 1 Pt pz 14 -0.080544 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.444459D+00 MO Center= 8.2D-06, -1.6D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.488914 1 Pt px 7 0.457584 1 Pt px 13 0.124125 1 Pt px Vector 15 Occ=1.000000D+00 E=-9.011636D-01 MO Center= -1.1D-04, 2.2D-02, 2.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.458687 2 S s 88 0.458654 3 S s 50 -0.237523 2 S s 87 -0.237506 3 S s 52 0.211562 2 S s 89 0.211548 3 S s 3 -0.153248 1 Pt s 49 -0.152104 2 S s 86 -0.152093 3 S s 25 0.130101 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.761986D-01 MO Center= 1.7D-04, 2.9D-02, 2.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492884 2 S s 88 -0.492916 3 S s 50 -0.253444 2 S s 87 0.253461 3 S s 52 0.216875 2 S s 89 -0.216888 3 S s 49 -0.162451 2 S s 86 0.162462 3 S s 10 0.084960 1 Pt px 48 0.074601 2 S s Vector 17 Occ=1.000000D+00 E=-6.202179D-01 MO Center= -2.9D-05, 1.5D-02, 1.5D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.416212 1 Pt dxx 25 0.296642 1 Pt dxx 66 0.275483 2 S px 103 -0.275476 3 S px 22 -0.217299 1 Pt dyy 24 -0.217169 1 Pt dzz 51 -0.174084 2 S s 88 -0.174078 3 S s 3 -0.156502 1 Pt s 63 0.143007 2 S px Vector 18 Occ=1.000000D+00 E=-5.769707D-01 MO Center= 1.1D-05, -1.5D-02, -1.4D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228255 1 Pt dyz 29 0.591756 1 Pt dyz 35 0.173886 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.687361D-01 MO Center= -1.5D-05, -5.6D-03, -5.3D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.753171 1 Pt dxy 21 0.724824 1 Pt dxz 26 0.399221 1 Pt dxy 27 0.384195 1 Pt dxz 32 0.140237 1 Pt dxy 33 0.134959 1 Pt dxz 67 -0.105560 2 S py 104 0.105553 3 S py 68 -0.101587 2 S pz 105 0.101580 3 S pz Vector 20 Occ=1.000000D+00 E=-5.682610D-01 MO Center= -1.1D-05, -9.5D-03, -9.1D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.754278 1 Pt dxz 20 0.725888 1 Pt dxy 27 -0.399809 1 Pt dxz 26 0.384761 1 Pt dxy 33 -0.140601 1 Pt dxz 32 0.135309 1 Pt dxy 68 0.106956 2 S pz 105 -0.106949 3 S pz 67 -0.102930 2 S py 104 0.102924 3 S py Vector 21 Occ=1.000000D+00 E=-5.476912D-01 MO Center= 7.8D-06, -1.4D-02, -1.3D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606485 1 Pt dyy 24 -0.606485 1 Pt dzz 28 0.298180 1 Pt dyy 30 -0.298180 1 Pt dzz 34 0.097518 1 Pt dyy 36 -0.097518 1 Pt dzz 23 -0.046530 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.110376D-01 MO Center= 2.4D-04, 1.9D-02, 1.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.427077 2 S px 103 0.427110 3 S px 63 0.207774 2 S px 100 0.207791 3 S px 69 0.181675 2 S px 106 0.181686 3 S px 10 0.172056 1 Pt px 56 -0.142063 2 S px 93 -0.142075 3 S px 16 -0.134000 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.054100D-01 MO Center= -1.6D-04, 2.8D-03, 2.7D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.465473 1 Pt s 3 0.461266 1 Pt s 19 0.452143 1 Pt dxx 2 -0.263854 1 Pt s 22 -0.205476 1 Pt dyy 24 -0.205733 1 Pt dzz 25 0.186263 1 Pt dxx 6 -0.184896 1 Pt s 28 -0.156852 1 Pt dyy 30 -0.156963 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.114212D-01 MO Center= 8.2D-05, 1.2D-02, 1.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.290942 2 S py 104 0.290949 3 S py 68 0.280004 2 S pz 105 0.280012 3 S pz 70 0.171441 2 S py 107 0.171445 3 S py 71 0.164996 2 S pz 108 0.165000 3 S pz 64 0.139304 2 S py 101 0.139308 3 S py Vector 25 Occ=0.000000D+00 E=-4.114067D-01 MO Center= 8.1D-05, 2.4D-02, 2.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291351 2 S pz 105 -0.291359 3 S pz 67 0.280399 2 S py 104 0.280406 3 S py 71 -0.172108 2 S pz 108 -0.172112 3 S pz 70 0.165638 2 S py 107 0.165642 3 S py 65 -0.139422 2 S pz 102 -0.139426 3 S pz Vector 26 Occ=0.000000D+00 E=-3.667410D-01 MO Center= -1.6D-05, 2.4D-02, 2.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.417437 1 Pt dxy 21 0.401726 1 Pt dxz 67 0.286785 2 S py 104 -0.286780 3 S py 68 0.275991 2 S pz 105 -0.275986 3 S pz 26 0.194685 1 Pt dxy 27 0.187358 1 Pt dxz 70 0.185372 2 S py 107 -0.185368 3 S py Vector 27 Occ=0.000000D+00 E=-3.666617D-01 MO Center= -1.4D-05, 2.4D-02, 2.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.417606 1 Pt dxz 20 0.401889 1 Pt dxy 68 -0.287269 2 S pz 105 0.287264 3 S pz 67 0.276457 2 S py 104 -0.276452 3 S py 27 -0.194695 1 Pt dxz 26 0.187367 1 Pt dxy 71 -0.185698 2 S pz 108 0.185694 3 S pz Vector 28 Occ=0.000000D+00 E=-2.050256D-01 MO Center= 3.2D-05, -8.3D-02, -8.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.376200 1 Pt s 5 0.750389 1 Pt s 19 0.355896 1 Pt dxx 69 -0.355876 2 S px 106 0.355875 3 S px 52 -0.315021 2 S s 89 -0.315025 3 S s 66 -0.308802 2 S px 103 0.308802 3 S px 3 -0.300170 1 Pt s Vector 29 Occ=0.000000D+00 E=-1.750878D-01 MO Center= 1.0D-05, -1.6D-02, -1.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.769019 1 Pt pz 17 0.740047 1 Pt py 15 -0.241336 1 Pt pz 14 0.232245 1 Pt py 12 0.200861 1 Pt pz 11 -0.193293 1 Pt py 71 0.164950 2 S pz 108 0.164946 3 S pz 70 -0.158736 2 S py 107 -0.158732 3 S py Vector 30 Occ=0.000000D+00 E=-1.748364D-01 MO Center= 1.1D-05, 8.5D-02, 8.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.765443 1 Pt py 18 0.736606 1 Pt pz 6 0.327236 1 Pt s 14 0.239349 1 Pt py 15 0.230332 1 Pt pz 11 -0.199237 1 Pt py 12 -0.191731 1 Pt pz 70 -0.164113 2 S py 107 -0.164109 3 S py 71 -0.157929 2 S pz Vector 31 Occ=0.000000D+00 E=-1.142307D-01 MO Center= 1.1D-05, -1.2D-02, -1.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.503230 2 S s 96 -1.503228 3 S s 16 0.507057 1 Pt px 52 -0.359350 2 S s 89 0.359358 3 S s 69 0.322493 2 S px 106 0.322494 3 S px 51 -0.246736 2 S s 88 0.246731 3 S s 50 0.093111 2 S s Vector 32 Occ=0.000000D+00 E=-1.060732D-01 MO Center= 2.0D-05, 1.2D-02, 1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.482548 2 S s 96 1.482545 3 S s 4 -0.751619 1 Pt s 31 -0.749860 1 Pt dxx 34 -0.547440 1 Pt dyy 36 -0.547445 1 Pt dzz 69 0.476948 2 S px 106 -0.476940 3 S px 3 0.441794 1 Pt s 28 -0.431426 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.708611D-02 MO Center= 9.9D-05, -1.1D-01, -1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.824593 2 S py 98 0.824598 3 S py 62 0.799149 2 S pz 99 0.799155 3 S pz 6 -0.643056 1 Pt s 17 -0.573729 1 Pt py 18 -0.555992 1 Pt pz 60 0.409821 2 S px 97 -0.409945 3 S px 70 -0.246377 2 S py Vector 34 Occ=0.000000D+00 E=-6.686061D-02 MO Center= 4.7D-05, 5.0D-02, 4.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.861981 2 S pz 99 -0.861987 3 S pz 61 0.834862 2 S py 98 0.834869 3 S py 18 0.594641 1 Pt pz 17 -0.575967 1 Pt py 71 0.258303 2 S pz 108 0.258308 3 S pz 70 -0.250168 2 S py 107 -0.250173 3 S py Vector 35 Occ=0.000000D+00 E=-6.426887D-02 MO Center= 5.2D-05, 2.3D-01, 2.2D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.331110 2 S px 97 1.331114 3 S px 6 1.249068 1 Pt s 69 0.443866 2 S px 106 -0.443882 3 S px 59 -0.328302 2 S s 96 -0.328266 3 S s 52 0.287220 2 S s 89 0.287240 3 S s 61 0.247113 2 S py Vector 36 Occ=0.000000D+00 E=-5.577714D-02 MO Center= 3.1D-05, 2.8D-02, 2.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.847019 2 S py 98 -0.847021 3 S py 62 0.820728 2 S pz 99 -0.820730 3 S pz 70 -0.311752 2 S py 107 0.311754 3 S py 71 -0.302099 2 S pz 108 0.302101 3 S pz 59 -0.260384 2 S s 60 -0.260360 2 S px Vector 37 Occ=0.000000D+00 E=-5.556214D-02 MO Center= -5.8D-06, 3.0D-02, 2.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.856120 2 S pz 99 0.856112 3 S pz 61 0.829412 2 S py 98 -0.829404 3 S py 71 0.317859 2 S pz 108 -0.317856 3 S pz 70 -0.307919 2 S py 107 0.307917 3 S py 68 0.115086 2 S pz 105 -0.115085 3 S pz Vector 38 Occ=0.000000D+00 E=-4.918278D-02 MO Center= -9.7D-05, 9.9D-02, 9.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.921777 2 S s 96 -1.921723 3 S s 60 1.768135 2 S px 97 1.768077 3 S px 16 1.557909 1 Pt px 78 -0.154594 2 S dxx 115 0.154593 3 S dxx 66 -0.145519 2 S px 103 -0.145513 3 S px 61 0.122836 2 S py Vector 39 Occ=0.000000D+00 E= 3.289581D-02 MO Center= -4.8D-05, -1.0D-01, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.375947 1 Pt px 59 4.800890 2 S s 96 -4.800450 3 S s 69 1.810386 2 S px 106 1.810328 3 S px 52 1.579128 2 S s 89 -1.579043 3 S s 60 0.970436 2 S px 97 0.970271 3 S px 78 -0.215600 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.562331D-02 MO Center= 3.7D-06, -1.2D-02, -1.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.834116 1 Pt dyz 29 -0.567651 1 Pt dyz 23 -0.449261 1 Pt dyz 82 0.314219 2 S dyz 119 0.314214 3 S dyz 6 -0.186957 1 Pt s 76 0.074549 2 S dyz 113 0.074548 3 S dyz 34 0.063791 1 Pt dyy 59 0.054713 2 S s Vector 41 Occ=0.000000D+00 E= 4.921961D-02 MO Center= 3.2D-05, -6.4D-02, -6.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.926431 1 Pt s 59 -6.231986 2 S s 96 -6.232044 3 S s 60 -3.335563 2 S px 97 3.335550 3 S px 4 -3.246331 1 Pt s 34 -3.008296 1 Pt dyy 36 -3.008927 1 Pt dzz 31 -2.735908 1 Pt dxx 25 -1.645608 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 4.942484D-02 MO Center= 3.7D-06, -1.2D-02, -1.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.916290 1 Pt dyy 36 -0.916320 1 Pt dzz 28 -0.294469 1 Pt dyy 30 0.294453 1 Pt dzz 22 -0.227610 1 Pt dyy 24 0.227611 1 Pt dzz 81 0.160474 2 S dyy 83 -0.160474 2 S dzz 118 0.160471 3 S dyy 120 -0.160472 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.504469D-02 MO Center= 3.4D-05, 1.7D-03, 1.6D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.503339 1 Pt dxz 32 1.446645 1 Pt dxy 71 -0.515415 2 S pz 108 0.515401 3 S pz 70 0.495977 2 S py 107 -0.495963 3 S py 27 0.424810 1 Pt dxz 26 -0.408790 1 Pt dxy 21 0.377047 1 Pt dxz 20 -0.362828 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.544245D-02 MO Center= 3.5D-05, 5.0D-02, 4.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.503873 1 Pt dxy 33 1.447159 1 Pt dxz 16 0.874784 1 Pt px 59 0.599974 2 S s 96 -0.600005 3 S s 70 0.513336 2 S py 107 -0.513325 3 S py 71 0.493980 2 S pz 108 -0.493969 3 S pz 26 -0.422531 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.237541D-01 MO Center= 2.1D-04, 3.8D-02, 3.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.167907 1 Pt s 52 -3.215972 2 S s 89 -3.216006 3 S s 69 -2.798966 2 S px 106 2.799071 3 S px 60 1.827064 2 S px 97 -1.827230 3 S px 31 1.527402 1 Pt dxx 4 -1.424690 1 Pt s 25 -0.916136 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.390229D-01 MO Center= -1.2D-04, 2.1D-02, 2.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.257389 2 S px 97 2.257294 3 S px 59 1.868769 2 S s 96 -1.868654 3 S s 69 -1.677257 2 S px 106 -1.677177 3 S px 16 1.231423 1 Pt px 52 -0.935981 2 S s 89 0.935782 3 S s 13 -0.755073 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.524598D-01 MO Center= -1.2D-05, 2.7D-02, 2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.295333 2 S pz 108 -1.295310 3 S pz 70 1.237838 2 S py 107 1.237815 3 S py 62 0.805825 2 S pz 99 0.805808 3 S pz 61 -0.770030 2 S py 98 -0.770013 3 S py 68 0.472622 2 S pz 105 0.472614 3 S pz Vector 48 Occ=0.000000D+00 E= 1.525090D-01 MO Center= -2.1D-05, 1.1D-01, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.289926 2 S py 107 1.289894 3 S py 71 1.232594 2 S pz 108 1.232564 3 S pz 61 -0.806624 2 S py 98 -0.806600 3 S py 62 -0.770801 2 S pz 99 -0.770779 3 S pz 6 -0.479293 1 Pt s 67 -0.469950 2 S py Vector 49 Occ=0.000000D+00 E= 1.717589D-01 MO Center= -8.5D-05, 3.3D-02, 3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.367835 1 Pt s 4 -4.612220 1 Pt s 31 -3.661087 1 Pt dxx 34 -2.299784 1 Pt dyy 36 -2.299699 1 Pt dzz 28 -2.197316 1 Pt dyy 30 -2.197326 1 Pt dzz 6 2.160329 1 Pt s 25 -2.049227 1 Pt dxx 69 1.643583 2 S px Vector 50 Occ=0.000000D+00 E= 1.765687D-01 MO Center= 4.7D-05, 3.3D-02, 3.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.470569 2 S pz 108 1.470599 3 S pz 70 1.392912 2 S py 107 -1.392941 3 S py 62 1.128438 2 S pz 99 -1.128438 3 S pz 61 -1.068865 2 S py 98 1.068867 3 S py 68 0.500345 2 S pz 105 -0.500358 3 S pz Vector 51 Occ=0.000000D+00 E= 1.766312D-01 MO Center= 5.8D-05, 6.5D-02, 6.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.468542 2 S py 107 -1.468579 3 S py 71 1.390925 2 S pz 108 -1.390961 3 S pz 61 -1.125891 2 S py 98 1.125890 3 S py 62 -1.066366 2 S pz 99 1.066365 3 S pz 67 -0.499636 2 S py 104 0.499654 3 S py Vector 52 Occ=0.000000D+00 E= 1.993843D-01 MO Center= 7.8D-05, 5.6D-02, 5.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.387275 1 Pt px 59 2.072799 2 S s 96 -2.072805 3 S s 69 1.603929 2 S px 106 1.603942 3 S px 52 -1.083382 2 S s 89 1.083513 3 S s 78 0.658419 2 S dxx 115 -0.658445 3 S dxx 13 -0.513140 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.010020D-01 MO Center= -9.3D-08, 2.9D-02, 2.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.090489 2 S dyz 119 -1.090443 3 S dyz 76 0.238425 2 S dyz 113 -0.238415 3 S dyz 41 -0.162842 1 Pt fxyz 16 0.079944 1 Pt px 59 0.067736 2 S s 96 -0.067791 3 S s 69 0.048127 2 S px 106 0.048103 3 S px Vector 54 Occ=0.000000D+00 E= 2.011349D-01 MO Center= 4.8D-05, 2.8D-02, 2.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.545544 2 S dyy 83 -0.545527 2 S dzz 118 -0.545526 3 S dyy 120 0.545544 3 S dzz 75 0.119314 2 S dyy 77 -0.119311 2 S dzz 112 -0.119311 3 S dyy 114 0.119314 3 S dzz 40 -0.079683 1 Pt fxyy 42 0.079682 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.011864D-01 MO Center= 9.9D-05, 4.6D-04, 4.3D-04, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.952881 1 Pt s 17 0.799678 1 Pt py 18 0.770243 1 Pt pz 5 0.702201 1 Pt s 79 -0.682145 2 S dxy 116 0.682102 3 S dxy 52 -0.675209 2 S s 89 -0.675361 3 S s 80 -0.657037 2 S dxz 117 0.657008 3 S dxz Vector 56 Occ=0.000000D+00 E= 2.014046D-01 MO Center= 1.5D-05, 1.3D-02, 1.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.798712 1 Pt pz 17 0.769313 1 Pt py 80 0.692198 2 S dxz 117 -0.692181 3 S dxz 79 -0.666711 2 S dxy 116 0.666695 3 S dxy 15 0.634963 1 Pt pz 14 -0.611580 1 Pt py 12 -0.246108 1 Pt pz 11 0.237045 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.443333D-01 MO Center= -1.7D-05, 3.6D-02, 3.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.057809 2 S dyz 119 1.057787 3 S dyz 35 -0.908803 1 Pt dyz 76 0.238576 2 S dyz 113 0.238572 3 S dyz 29 0.223795 1 Pt dyz 23 0.154440 1 Pt dyz 79 0.060710 2 S dxy 116 -0.060709 3 S dxy 17 -0.058622 1 Pt py Vector 58 Occ=0.000000D+00 E= 2.449231D-01 MO Center= -1.7D-05, 3.6D-02, 3.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.527897 2 S dyy 83 -0.527897 2 S dzz 118 0.527886 3 S dyy 120 -0.527887 3 S dzz 34 -0.462032 1 Pt dyy 36 0.462032 1 Pt dzz 75 0.119090 2 S dyy 77 -0.119090 2 S dzz 112 0.119088 3 S dyy 114 -0.119088 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.504245D-01 MO Center= 1.8D-04, -5.8D-02, -5.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.948095 1 Pt s 5 8.361690 1 Pt s 4 -7.599027 1 Pt s 34 -5.918561 1 Pt dyy 36 -5.918761 1 Pt dzz 59 -5.299055 2 S s 96 -5.298142 3 S s 31 -4.719300 1 Pt dxx 52 3.689164 2 S s 89 3.690920 3 S s Vector 60 Occ=0.000000D+00 E= 3.591830D-01 MO Center= -1.8D-04, -9.2D-02, -8.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.942143 1 Pt px 52 7.855443 2 S s 89 -7.854197 3 S s 59 3.643083 2 S s 96 -3.644285 3 S s 69 2.730707 2 S px 106 2.730396 3 S px 51 -2.088246 2 S s 88 2.087893 3 S s 81 -1.341766 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.725323D-01 MO Center= 5.5D-05, -6.6D-03, -6.4D-03, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.952278 1 Pt pz 14 1.878571 1 Pt py 12 0.816786 1 Pt pz 11 -0.785949 1 Pt py 18 0.683810 1 Pt pz 17 -0.657991 1 Pt py 39 0.480271 1 Pt fxxz 62 -0.474647 2 S pz 99 -0.474672 3 S pz 38 -0.462139 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.739654D-01 MO Center= 5.0D-05, -4.8D-02, -4.6D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.052717 1 Pt s 5 3.073093 1 Pt s 4 -2.627222 1 Pt s 34 -1.994801 1 Pt dyy 36 -1.994406 1 Pt dzz 14 -1.862829 1 Pt py 15 -1.792470 1 Pt pz 59 -1.764040 2 S s 96 -1.763716 3 S s 31 -1.538456 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.274766D-01 MO Center= -1.7D-05, 1.1D-03, 1.1D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.088391 1 Pt dxz 32 2.009734 1 Pt dxy 71 -0.926245 2 S pz 108 0.926203 3 S pz 70 0.891359 2 S py 107 -0.891319 3 S py 80 -0.844378 2 S dxz 117 -0.844357 3 S dxz 79 0.812575 2 S dxy 116 0.812556 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.288127D-01 MO Center= -1.5D-05, 5.7D-02, 5.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.101687 1 Pt dxy 33 2.022529 1 Pt dxz 16 1.459619 1 Pt px 52 1.136806 2 S s 89 -1.137093 3 S s 70 0.910690 2 S py 107 -0.910646 3 S py 71 0.876388 2 S pz 108 -0.876347 3 S pz 79 0.837896 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.482371D-01 MO Center= 1.9D-05, 3.0D-02, 2.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.661630 1 Pt s 4 -3.749666 1 Pt s 31 -3.594037 1 Pt dxx 6 2.987267 1 Pt s 28 -1.717894 1 Pt dyy 30 -1.717891 1 Pt dzz 34 -1.377541 1 Pt dyy 36 -1.377622 1 Pt dzz 25 -1.232083 1 Pt dxx 69 -0.527808 2 S px Vector 66 Occ=0.000000D+00 E= 5.545452D-01 MO Center= 1.0D-04, -1.4D-02, -1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.100727 2 S s 89 -9.100727 3 S s 31 8.431744 1 Pt dxx 5 3.882348 1 Pt s 6 -3.618918 1 Pt s 69 -3.287468 2 S px 106 3.287532 3 S px 60 1.632185 2 S px 97 -1.632258 3 S px 51 1.613498 2 S s Vector 67 Occ=0.000000D+00 E= 7.314567D-01 MO Center= -3.7D-05, -6.2D-03, -6.0D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.550853 1 Pt px 52 3.283452 2 S s 89 -3.283148 3 S s 69 1.631269 2 S px 106 1.631155 3 S px 16 1.357242 1 Pt px 10 -1.338046 1 Pt px 51 -1.085039 2 S s 88 1.085002 3 S s 37 -0.860457 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.262193D-01 MO Center= -3.2D-06, -1.8D-02, -1.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.224501 1 Pt s 4 -23.633488 1 Pt s 6 15.205402 1 Pt s 25 -12.445018 1 Pt dxx 28 -12.067621 1 Pt dyy 30 -12.067627 1 Pt dzz 31 -9.606348 1 Pt dxx 34 -8.482668 1 Pt dyy 36 -8.482672 1 Pt dzz 3 4.600815 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.086480D+00 MO Center= 7.8D-06, -1.4D-02, -1.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892860 1 Pt dyz 23 -1.888967 1 Pt dyz 35 -1.392588 1 Pt dyz 28 0.061051 1 Pt dyy 30 -0.049918 1 Pt dzz 82 0.038936 2 S dyz 119 0.038938 3 S dyz 22 -0.037136 1 Pt dyy 24 0.035324 1 Pt dzz 36 0.029442 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.103177D+00 MO Center= 7.8D-06, -1.4D-02, -1.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443276 1 Pt dyy 30 -1.443275 1 Pt dzz 22 -0.948587 1 Pt dyy 24 0.948587 1 Pt dzz 34 -0.690847 1 Pt dyy 36 0.690848 1 Pt dzz 29 -0.110727 1 Pt dyz 23 0.072775 1 Pt dyz 35 0.053001 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.145383D+00 MO Center= 1.3D-04, -3.5D-02, -3.4D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 4.113069 2 S s 89 -4.113565 3 S s 16 2.437139 1 Pt px 26 1.485438 1 Pt dxy 27 1.429523 1 Pt dxz 81 -1.335945 2 S dyy 83 -1.335988 2 S dzz 118 1.336131 3 S dyy 120 1.336174 3 S dzz 78 -1.198860 2 S dxx Vector 72 Occ=0.000000D+00 E= 1.148017D+00 MO Center= 5.6D-05, -3.1D-03, -3.0D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.141869 1 Pt dxz 26 2.061228 1 Pt dxy 21 1.347426 1 Pt dxz 33 1.311096 1 Pt dxz 20 -1.296696 1 Pt dxy 32 -1.261733 1 Pt dxy 68 0.211878 2 S pz 105 -0.211917 3 S pz 65 -0.207111 2 S pz 102 0.207147 3 S pz Vector 73 Occ=0.000000D+00 E= 1.150756D+00 MO Center= 8.8D-05, 6.1D-02, 5.9D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.920441 2 S s 89 -3.920836 3 S s 16 2.658884 1 Pt px 26 -1.524840 1 Pt dxy 27 -1.467418 1 Pt dxz 81 -1.205531 2 S dyy 83 -1.205428 2 S dzz 118 1.205696 3 S dyy 120 1.205593 3 S dzz 78 -1.102536 2 S dxx Vector 74 Occ=0.000000D+00 E= 1.159130D+00 MO Center= -5.5D-06, -1.3D-02, -1.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.782026 1 Pt fyyz 45 1.609161 1 Pt fyzz 38 -0.589311 1 Pt fxxy 39 -0.567168 1 Pt fxxz 46 -0.402466 1 Pt fzzz 43 -0.337366 1 Pt fyyy 5 0.316632 1 Pt s 52 0.276542 2 S s 89 0.276039 3 S s 4 -0.250473 1 Pt s Vector 75 Occ=0.000000D+00 E= 1.159352D+00 MO Center= -8.4D-06, -1.7D-02, -1.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.787491 1 Pt fyzz 44 -1.613215 1 Pt fyyz 39 0.566510 1 Pt fxxz 38 -0.545226 1 Pt fxxy 43 -0.411636 1 Pt fyyy 46 0.346354 1 Pt fzzz 65 -0.119297 2 S pz 102 -0.119273 3 S pz 68 0.118664 2 S pz 105 0.118641 3 S pz Vector 76 Occ=0.000000D+00 E= 1.164455D+00 MO Center= 5.1D-06, -4.0D-02, -3.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.828037 1 Pt fxyz 26 -0.250266 1 Pt dxy 27 -0.240856 1 Pt dxz 32 0.182476 1 Pt dxy 52 0.180591 2 S s 89 -0.180758 3 S s 33 0.175614 1 Pt dxz 20 0.151834 1 Pt dxy 16 0.147174 1 Pt px 21 0.146125 1 Pt dxz Vector 77 Occ=0.000000D+00 E= 1.175559D+00 MO Center= -4.3D-05, 1.7D-02, 1.6D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.459753 1 Pt fxxy 39 1.404800 1 Pt fxxz 5 -0.994906 1 Pt s 6 -0.820314 1 Pt s 52 -0.799592 2 S s 89 -0.799275 3 S s 4 0.767673 1 Pt s 31 0.588760 1 Pt dxx 46 -0.529329 1 Pt fzzz 43 -0.516932 1 Pt fyyy Vector 78 Occ=0.000000D+00 E= 1.175605D+00 MO Center= -4.1D-05, -6.7D-03, -6.5D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.476004 1 Pt fxxz 38 1.420439 1 Pt fxxy 43 -0.525219 1 Pt fyyy 46 0.514006 1 Pt fzzz 45 0.333228 1 Pt fyzz 65 0.322618 2 S pz 68 -0.322498 2 S pz 102 0.322588 3 S pz 105 -0.322470 3 S pz 64 -0.310473 2 S py Vector 79 Occ=0.000000D+00 E= 1.181352D+00 MO Center= 8.2D-06, -2.8D-02, -2.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.923223 1 Pt fxyy 42 -1.923223 1 Pt fxzz 41 -0.147553 1 Pt fxyz 27 0.129968 1 Pt dxz 26 -0.125083 1 Pt dxy 33 -0.105278 1 Pt dxz 32 0.101321 1 Pt dxy 21 -0.076820 1 Pt dxz 20 0.073932 1 Pt dxy 75 0.056852 2 S dyy Vector 80 Occ=0.000000D+00 E= 1.232305D+00 MO Center= -1.9D-04, -2.8D-02, -2.7D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.668618 1 Pt s 5 11.129665 1 Pt s 4 -8.071993 1 Pt s 52 6.664728 2 S s 89 6.663724 3 S s 25 -4.565488 1 Pt dxx 34 -4.115538 1 Pt dyy 36 -4.115626 1 Pt dzz 31 -3.946836 1 Pt dxx 28 -3.472142 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.337459D+00 MO Center= 1.4D-04, 3.0D-02, 2.9D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.942837 2 S s 89 -5.943321 3 S s 16 2.201063 1 Pt px 78 -2.005889 2 S dxx 115 2.006016 3 S dxx 81 -1.964570 2 S dyy 83 -1.964556 2 S dzz 118 1.964704 3 S dyy 120 1.964690 3 S dzz 50 -0.806877 2 S s Vector 82 Occ=0.000000D+00 E= 1.465537D+00 MO Center= 4.8D-04, 2.9D-02, 2.7D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.994092 2 S pz 105 0.994294 3 S pz 67 0.956378 2 S py 104 -0.956573 3 S py 65 0.891038 2 S pz 102 -0.891221 3 S pz 64 -0.857234 2 S py 101 0.857410 3 S py 71 0.821151 2 S pz 108 -0.821293 3 S pz Vector 83 Occ=0.000000D+00 E= 1.465710D+00 MO Center= 5.0D-04, 2.4D-02, 2.3D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993407 2 S py 104 -0.993619 3 S py 68 0.955719 2 S pz 105 -0.955923 3 S pz 64 -0.890288 2 S py 101 0.890479 3 S py 65 -0.856511 2 S pz 102 0.856696 3 S pz 70 -0.820347 2 S py 107 0.820495 3 S py Vector 84 Occ=0.000000D+00 E= 1.479779D+00 MO Center= -4.5D-04, 3.3D-02, 3.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.942478 2 S py 104 0.942256 3 S py 68 0.907044 2 S pz 105 0.906831 3 S pz 64 -0.843985 2 S py 101 -0.843788 3 S py 65 -0.812254 2 S pz 102 -0.812065 3 S pz 38 -0.736073 1 Pt fxxy 39 -0.708400 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.480085D+00 MO Center= -4.3D-04, 2.5D-02, 2.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.941631 2 S pz 105 -0.941419 3 S pz 67 0.906229 2 S py 104 0.906026 3 S py 65 0.843300 2 S pz 102 0.843112 3 S pz 64 -0.811595 2 S py 101 -0.811414 3 S py 39 0.739686 1 Pt fxxz 38 -0.711877 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.539348D+00 MO Center= -5.5D-05, -7.7D-03, -7.4D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.605401 1 Pt s 4 -11.453775 1 Pt s 31 -8.099331 1 Pt dxx 6 7.983756 1 Pt s 52 6.869942 2 S s 89 6.869735 3 S s 28 -6.416195 1 Pt dyy 30 -6.416223 1 Pt dzz 25 -3.873924 1 Pt dxx 34 -3.674774 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.746083D+00 MO Center= 2.4D-04, 1.7D-02, 1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.099056 2 S s 89 -3.099230 3 S s 16 1.500310 1 Pt px 69 1.406821 2 S px 106 1.406943 3 S px 66 -1.303334 2 S px 103 -1.303490 3 S px 81 -1.062756 2 S dyy 83 -1.062785 2 S dzz 118 1.062837 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.833588D+00 MO Center= -1.8D-04, 2.3D-02, 2.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.912693 1 Pt s 4 -5.555140 1 Pt s 28 -3.783007 1 Pt dyy 30 -3.783094 1 Pt dzz 6 3.244032 1 Pt s 34 -1.980954 1 Pt dyy 36 -1.980941 1 Pt dzz 31 -1.837080 1 Pt dxx 25 -1.755981 1 Pt dxx 52 1.638516 2 S s Vector 89 Occ=0.000000D+00 E= 1.871017D+00 MO Center= 2.4D-04, 3.1D-02, 3.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.350453 2 S dyz 113 -1.350585 3 S dyz 82 -0.838632 2 S dyz 119 0.838715 3 S dyz 41 -0.369829 1 Pt fxyz 73 0.035804 2 S dxy 110 0.035806 3 S dxy 74 0.034457 2 S dxz 111 0.034460 3 S dxz 77 -0.026662 2 S dzz Vector 90 Occ=0.000000D+00 E= 1.871197D+00 MO Center= 2.5D-04, 3.1D-02, 3.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675112 2 S dyy 77 -0.675112 2 S dzz 112 -0.675180 3 S dyy 114 0.675180 3 S dzz 81 -0.419341 2 S dyy 83 0.419341 2 S dzz 118 0.419383 3 S dyy 120 -0.419383 3 S dzz 40 -0.189057 1 Pt fxyy 42 0.189057 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883860D+00 MO Center= -2.0D-04, 2.9D-02, 2.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356757 2 S dyz 113 1.356626 3 S dyz 82 -0.865191 2 S dyz 119 -0.865108 3 S dyz 35 0.236162 1 Pt dyz 29 -0.107748 1 Pt dyz 23 0.033621 1 Pt dyz 5 -0.032870 1 Pt s 75 0.026464 2 S dyy 112 0.026462 3 S dyy Vector 92 Occ=0.000000D+00 E= 1.883913D+00 MO Center= -2.1D-04, 2.9D-02, 2.8D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678377 2 S dyy 77 -0.678377 2 S dzz 112 0.678311 3 S dyy 114 -0.678311 3 S dzz 81 -0.432619 2 S dyy 83 0.432619 2 S dzz 118 -0.432577 3 S dyy 120 0.432577 3 S dzz 34 0.118192 1 Pt dyy 36 -0.118193 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.962473D+00 MO Center= 1.8D-04, 2.6D-02, 2.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940652 2 S dxz 111 0.940726 3 S dxz 73 0.905224 2 S dxy 110 -0.905295 3 S dxy 39 -0.808700 1 Pt fxxz 38 0.778241 1 Pt fxxy 80 0.672146 2 S dxz 117 -0.672201 3 S dxz 79 -0.646831 2 S dxy 116 0.646884 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.963843D+00 MO Center= 1.9D-04, 2.5D-02, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.937269 2 S dxy 110 -0.937344 3 S dxy 74 0.901969 2 S dxz 111 -0.902041 3 S dxz 38 0.800828 1 Pt fxxy 5 0.776778 1 Pt s 39 0.770667 1 Pt fxxz 79 -0.671787 2 S dxy 116 0.671843 3 S dxy 6 0.661207 1 Pt s Vector 95 Occ=0.000000D+00 E= 2.028712D+00 MO Center= -1.4D-04, 2.8D-02, 2.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991616 2 S dxz 111 -0.991547 3 S dxz 73 0.954269 2 S dxy 110 0.954203 3 S dxy 80 0.830434 2 S dxz 117 0.830378 3 S dxz 79 -0.799158 2 S dxy 116 -0.799104 3 S dxy 33 0.626453 1 Pt dxz 32 -0.602860 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.028932D+00 MO Center= -1.4D-04, 2.7D-02, 2.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990708 2 S dxy 110 0.990638 3 S dxy 74 0.953396 2 S dxz 111 0.953328 3 S dxz 79 -0.830073 2 S dxy 116 -0.830016 3 S dxy 80 -0.798811 2 S dxz 117 -0.798756 3 S dxz 32 -0.631329 1 Pt dxy 33 -0.607552 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173181D+00 MO Center= 7.4D-06, -2.0D-02, -1.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.282054 1 Pt py 15 3.159442 1 Pt pz 43 -1.973123 1 Pt fyyy 45 -1.958406 1 Pt fyzz 46 -1.899998 1 Pt fzzz 44 -1.883479 1 Pt fyyz 38 -1.775650 1 Pt fxxy 39 -1.709313 1 Pt fxxz 11 -0.668221 1 Pt py 12 -0.643257 1 Pt pz Vector 98 Occ=0.000000D+00 E= 2.173258D+00 MO Center= 6.8D-06, -1.4D-02, -1.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.285133 1 Pt pz 14 3.162404 1 Pt py 46 1.975346 1 Pt fzzz 44 1.961619 1 Pt fyyz 43 -1.902098 1 Pt fyyy 45 -1.886689 1 Pt fyzz 39 1.773696 1 Pt fxxz 38 -1.707434 1 Pt fxxy 12 0.668936 1 Pt pz 11 -0.643945 1 Pt py Vector 99 Occ=0.000000D+00 E= 2.222414D+00 MO Center= -4.7D-06, 2.3D-02, 2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.995124 1 Pt px 13 1.568379 1 Pt px 52 1.502217 2 S s 89 -1.502190 3 S s 59 1.072482 2 S s 96 -1.072391 3 S s 51 -0.775788 2 S s 88 0.775729 3 S s 78 0.769083 2 S dxx 115 -0.769009 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.372536D+00 MO Center= 1.2D-05, 4.7D-03, 4.5D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.527394 1 Pt s 4 -4.506569 1 Pt s 28 -3.343197 1 Pt dyy 30 -3.343267 1 Pt dzz 52 -2.625497 2 S s 89 -2.625447 3 S s 66 -1.777269 2 S px 103 1.777166 3 S px 6 1.721194 1 Pt s 34 -1.477755 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.509375D+00 MO Center= 7.4D-05, -1.3D-02, -1.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.214142 1 Pt px 40 -4.009690 1 Pt fxyy 42 -4.009827 1 Pt fxzz 37 -2.979307 1 Pt fxxx 10 -1.823545 1 Pt px 16 -0.782783 1 Pt px 66 0.676318 2 S px 103 0.676412 3 S px 59 -0.626010 2 S s 96 0.625957 3 S s Vector 102 Occ=0.000000D+00 E= 2.538693D+00 MO Center= -3.1D-05, -4.6D-03, -4.4D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.781752 1 Pt s 25 -6.373134 1 Pt dxx 28 -5.535547 1 Pt dyy 30 -5.535523 1 Pt dzz 3 -4.511393 1 Pt s 31 -3.329140 1 Pt dxx 6 2.225287 1 Pt s 34 -2.175650 1 Pt dyy 36 -2.175652 1 Pt dzz 52 1.264151 2 S s Vector 103 Occ=0.000000D+00 E= 3.603747D+00 MO Center= 1.3D-04, 2.9D-02, 2.7D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.016607 1 Pt s 6 6.001487 1 Pt s 51 5.536971 2 S s 88 5.537239 3 S s 52 5.260553 2 S s 89 5.260782 3 S s 4 -4.497167 1 Pt s 28 -2.741130 1 Pt dyy 30 -2.741141 1 Pt dzz 31 -2.585225 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.620670D+00 MO Center= -8.9D-05, 2.7D-02, 2.6D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.772483 2 S s 89 -5.772177 3 S s 51 5.409584 2 S s 88 -5.409323 3 S s 81 -2.597328 2 S dyy 83 -2.597309 2 S dzz 118 2.597199 3 S dyy 120 2.597180 3 S dzz 78 -2.496000 2 S dxx 115 2.495872 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198924D+01 MO Center= 1.7D-04, 3.0D-02, 2.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.648560 2 S s 88 3.648804 3 S s 5 2.681200 1 Pt s 6 2.499380 1 Pt s 52 2.409828 2 S s 89 2.409978 3 S s 49 -2.251116 2 S s 86 -2.251266 3 S s 4 -1.782062 1 Pt s 72 -1.687681 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200926D+01 MO Center= -1.3D-04, 2.9D-02, 2.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.628532 2 S s 88 -3.628290 3 S s 52 2.608240 2 S s 89 -2.608058 3 S s 49 -2.252445 2 S s 86 2.252295 3 S s 72 -1.709883 2 S dxx 75 -1.702253 2 S dyy 77 -1.702256 2 S dzz 109 1.709769 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313550D+01 MO Center= 8.6D-06, -1.6D-02, -1.6D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.053330 1 Pt s 3 -13.990830 1 Pt s 19 -11.335166 1 Pt dxx 22 -11.377807 1 Pt dyy 24 -11.377809 1 Pt dzz 2 -6.333645 1 Pt s 1 2.405631 1 Pt s 5 1.765356 1 Pt s 6 -0.839339 1 Pt s 25 -0.840221 1 Pt dxx Vector 108 Occ=0.000000D+00 E= 1.701133D+01 MO Center= 2.4D-04, 3.0D-02, 2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700355 2 S pz 95 -0.700421 3 S pz 57 0.673915 2 S py 94 0.673979 3 S py 55 0.617253 2 S pz 92 0.617311 3 S pz 54 -0.593950 2 S py 91 -0.594006 3 S py 65 0.479623 2 S pz 102 0.479669 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701139D+01 MO Center= 2.4D-04, 3.0D-02, 2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699812 2 S py 94 0.699879 3 S py 58 0.673392 2 S pz 95 0.673457 3 S pz 54 -0.616771 2 S py 91 -0.616830 3 S py 55 -0.593487 2 S pz 92 -0.593544 3 S pz 64 -0.479264 2 S py 101 -0.479310 3 S py Vector 110 Occ=0.000000D+00 E= 1.702110D+01 MO Center= -2.0D-04, 3.0D-02, 2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700973 2 S pz 95 0.700907 3 S pz 57 0.674541 2 S py 94 -0.674477 3 S py 55 0.617365 2 S pz 92 -0.617306 3 S pz 54 -0.594086 2 S py 91 0.594029 3 S py 65 0.482063 2 S pz 102 -0.482018 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702122D+01 MO Center= -2.0D-04, 3.0D-02, 2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700855 2 S py 94 -0.700788 3 S py 58 0.674428 2 S pz 95 -0.674363 3 S pz 54 -0.617255 2 S py 91 0.617196 3 S py 55 -0.593980 2 S pz 92 0.593923 3 S pz 64 -0.482009 2 S py 101 0.481963 3 S py Vector 112 Occ=0.000000D+00 E= 1.715539D+01 MO Center= 9.7D-05, 3.0D-02, 2.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984501 2 S px 93 0.984533 3 S px 53 -0.857841 2 S px 90 -0.857869 3 S px 63 -0.723327 2 S px 100 -0.723350 3 S px 66 0.509269 2 S px 103 0.509283 3 S px 13 0.401542 1 Pt px 69 -0.270622 2 S px Vector 113 Occ=0.000000D+00 E= 1.737246D+01 MO Center= -5.4D-05, 2.8D-02, 2.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001725 2 S px 93 1.001692 3 S px 31 0.923972 1 Pt dxx 52 -0.894836 2 S s 89 -0.894817 3 S s 53 0.859347 2 S px 90 -0.859319 3 S px 63 0.810072 2 S px 100 -0.810044 3 S px 66 -0.785716 2 S px Vector 114 Occ=0.000000D+00 E= 4.935631D+01 MO Center= 8.5D-06, -1.6D-02, -1.6D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100454 1 Pt pz 11 2.984011 1 Pt py 9 2.351659 1 Pt pz 8 -2.263339 1 Pt py 44 2.016160 1 Pt fyyz 46 2.016116 1 Pt fzzz 39 2.001737 1 Pt fxxz 43 -1.940396 1 Pt fyyy 45 -1.940445 1 Pt fyzz 38 -1.926559 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935885D+01 MO Center= 8.5D-06, -1.6D-02, -1.6D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100089 1 Pt py 12 2.983660 1 Pt pz 8 -2.351683 1 Pt py 9 -2.263362 1 Pt pz 43 -2.016816 1 Pt fyyy 45 -2.016840 1 Pt fyzz 38 -2.002041 1 Pt fxxy 44 -1.941097 1 Pt fyyz 46 -1.941070 1 Pt fzzz 39 -1.926851 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027258D+01 MO Center= 8.5D-06, -1.7D-02, -1.6D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.116748 1 Pt px 13 3.353979 1 Pt px 7 -3.274297 1 Pt px 40 -3.162820 1 Pt fxyy 42 -3.162833 1 Pt fxzz 37 -3.051971 1 Pt fxxx 16 -0.437033 1 Pt px 59 -0.346328 2 S s 96 0.346307 3 S s 52 0.240110 2 S s Vector 117 Occ=0.000000D+00 E= 7.955651D+01 MO Center= 8.6D-06, -1.6D-02, -1.6D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.397065 1 Pt s 2 -9.888445 1 Pt s 19 -9.581562 1 Pt dxx 22 -9.594206 1 Pt dyy 24 -9.594206 1 Pt dzz 3 -9.031579 1 Pt s 1 4.700039 1 Pt s 5 -1.065012 1 Pt s 6 -0.717768 1 Pt s 31 0.331731 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942345D+02 MO Center= 1.9D-04, 3.0D-02, 2.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378186 2 S s 85 1.378287 3 S s 49 -1.226879 2 S s 86 -1.226969 3 S s 47 -1.098473 2 S s 84 -1.098554 3 S s 51 0.832247 2 S s 88 0.832308 3 S s 5 0.614392 1 Pt s 50 0.610405 2 S s Vector 119 Occ=0.000000D+00 E= 1.942539D+02 MO Center= -1.5D-04, 3.0D-02, 2.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378459 2 S s 85 -1.378357 3 S s 49 -1.227926 2 S s 86 1.227835 3 S s 47 -1.098591 2 S s 84 1.098510 3 S s 51 0.827212 2 S s 88 -0.827151 3 S s 50 0.607563 2 S s 52 0.610080 2 S s Vector 120 Occ=0.000000D+00 E= 2.982033D+02 MO Center= 8.6D-06, -1.6D-02, -1.6D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.692742 1 Pt s 2 -4.557671 1 Pt s 19 -3.884024 1 Pt dxx 22 -3.888350 1 Pt dyy 24 -3.888350 1 Pt dzz 3 -3.531325 1 Pt s 1 3.417400 1 Pt s 5 -0.517110 1 Pt s 6 -0.290625 1 Pt s 28 0.153654 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 9 10 7 8 5 6 overlap 0.997 0.997 0.998 0.998 0.989 0.989 0.990 0.990 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.936 0.935 0.985 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.990 0.993 0.997 0.933 0.932 0.992 0.998 0.997 0.993 0.992 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.988 0.998 0.989 0.993 0.996 0.994 0.993 0.975 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.965 0.998 0.997 0.996 1.000 0.999 0.994 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.997 0.997 0.929 0.952 0.903 0.940 0.946 0.983 0.998 0.996 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.994 0.998 0.997 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.931 0.999 0.929 0.973 0.977 1.000 0.997 0.969 0.978 0.994 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 98 97 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7591 (Exact = 3.7500) center of mass -------------- x = 0.00002215 y = -0.00925310 z = -0.00890468 moments of inertia (a.u.) ------------------ 0.714709187415 0.000018235476 0.000017548841 0.000018235476 1212.188761413062 -0.357091545462 0.000017548841 -0.357091545462 1212.216179203123 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000079 -0.000865 -0.000639 0.001583 1 0 1 0 0.010675 -0.724325 -0.527424 1.262424 1 0 0 1 0.010274 -0.697051 -0.507564 1.214889 2 2 0 0 -18.948558 -348.937668 -276.462766 606.451877 2 1 1 0 -0.000001 -0.000001 -0.000004 0.000004 2 1 0 1 -0.000001 -0.000000 -0.000004 0.000004 2 0 2 0 -32.661290 -19.166099 -13.615841 0.120649 2 0 1 1 0.012234 -0.050524 -0.053348 0.116106 2 0 0 2 -32.662229 -19.162219 -13.611745 0.111735 Line search: step= 1.00 grad=-6.0D-04 hess= 1.6D-04 energy= -915.432859 mode=downhill new step= 1.83 predicted energy= -915.432973 -------- 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 Pt 78.0000 0.00001348 -0.01885695 -0.01814691 2 S 16.0000 -2.31758870 0.03132829 0.03014866 3 S 16.0000 2.31762652 0.03132771 0.03014811 Atomic Mass ----------- Pt 194.964800 S 31.972070 Effective nuclear repulsion energy (a.u.) 598.8783703987 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0031298798 -0.8850452496 -0.8517199498 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 99.9 Time prior to 1st pass: 99.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4329376906 -1.08D+03 1.91D-04 2.63D-03 100.9 1.86D-04 2.77D-03 d= 0,ls=0.0,diis 2 -915.4329843151 -4.66D-05 3.54D-05 4.98D-06 101.9 4.60D-05 4.44D-06 d= 0,ls=0.0,diis 3 -915.4329822098 2.11D-06 2.36D-05 9.67D-06 102.8 4.00D-05 1.11D-05 d= 0,ls=0.0,diis 4 -915.4329862318 -4.02D-06 7.40D-06 9.03D-07 103.7 8.20D-06 8.86D-07 d= 0,ls=0.0,diis 5 -915.4329866886 -4.57D-07 3.94D-06 1.55D-08 104.6 3.49D-06 1.73D-08 Total DFT energy = -915.432986688611 One electron energy = -1616.385371659396 Coulomb energy = 603.005488822968 Exchange-Corr. energy = -62.737438716142 Nuclear repulsion energy = 160.684334863958 Numeric. integr. density = 48.999999906529 Total iterative time = 4.7s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914946D+01 MO Center= -2.3D+00, 3.1D-02, 3.0D-02, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.652507 2 S s 47 0.409856 2 S s 85 -0.046591 3 S s 84 -0.029265 3 S s Vector 2 Occ=1.000000D+00 E=-8.914946D+01 MO Center= 2.3D+00, 3.1D-02, 3.0D-02, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.652507 3 S s 84 0.409856 3 S s 48 0.046592 2 S s 47 0.029265 2 S s Vector 3 Occ=1.000000D+00 E=-8.228834D+00 MO Center= -1.1D+00, 3.1D-02, 3.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.505449 2 S s 49 0.448379 2 S s 87 -0.302412 3 S s 48 -0.275232 2 S s 86 -0.268287 3 S s 85 0.164686 3 S s 47 -0.102681 2 S s 84 0.061440 3 S s Vector 4 Occ=1.000000D+00 E=-8.228833D+00 MO Center= 1.1D+00, 3.1D-02, 3.0D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.505499 3 S s 86 0.448385 3 S s 50 0.302496 2 S s 85 -0.275232 3 S s 49 0.268298 2 S s 48 -0.164688 2 S s 84 -0.102681 3 S s 47 -0.061440 2 S s Vector 5 Occ=1.000000D+00 E=-6.195847D+00 MO Center= -1.7D+00, 3.1D-02, 3.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.472117 2 S pz 57 0.454319 2 S py 55 -0.252830 2 S pz 54 0.243299 2 S py 95 0.191241 3 S pz 94 -0.184031 3 S py 92 0.102416 3 S pz 91 -0.098555 3 S py 65 -0.039668 2 S pz 64 0.038172 2 S py Vector 6 Occ=1.000000D+00 E=-6.195846D+00 MO Center= 1.7D+00, 3.1D-02, 3.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.472119 3 S pz 94 0.454322 3 S py 92 -0.252829 3 S pz 91 0.243299 3 S py 58 -0.191246 2 S pz 57 0.184037 2 S py 55 -0.102415 2 S pz 54 0.098554 2 S py 102 -0.039656 3 S pz 101 0.038162 3 S py Vector 7 Occ=1.000000D+00 E=-6.195835D+00 MO Center= -1.6D+00, 3.1D-02, 3.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.470335 2 S py 58 0.452605 2 S pz 54 0.251876 2 S py 55 0.242380 2 S pz 94 -0.194038 3 S py 95 -0.186723 3 S pz 91 -0.103913 3 S py 92 -0.099996 3 S pz 64 0.039518 2 S py 65 0.038028 2 S pz Vector 8 Occ=1.000000D+00 E=-6.195834D+00 MO Center= 1.6D+00, 3.1D-02, 3.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.470337 3 S py 95 0.452607 3 S pz 91 0.251875 3 S py 92 0.242381 3 S pz 57 0.194043 2 S py 58 0.186729 2 S pz 54 0.103913 2 S py 55 0.099996 2 S pz 101 0.039506 3 S py 102 0.038017 3 S pz Vector 9 Occ=1.000000D+00 E=-6.182289D+00 MO Center= -2.3D-01, 3.1D-02, 3.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.523589 2 S px 93 -0.473862 3 S px 53 0.280356 2 S px 90 -0.253736 3 S px 63 0.044484 2 S px 100 -0.040319 3 S px Vector 10 Occ=1.000000D+00 E=-6.182281D+00 MO Center= 2.3D-01, 3.1D-02, 3.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.523691 3 S px 56 0.473975 2 S px 90 0.280346 3 S px 53 0.253725 2 S px 100 0.043894 3 S px 63 0.039667 2 S px Vector 11 Occ=1.000000D+00 E=-4.201457D+00 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032325 1 Pt s 2 -0.902032 1 Pt s 4 0.308785 1 Pt s 1 0.305196 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451549D+00 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489604 1 Pt px 7 0.457784 1 Pt px 13 0.122868 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.431296D+00 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355338 1 Pt py 12 0.341965 1 Pt pz 8 0.331136 1 Pt py 9 0.318673 1 Pt pz 14 0.086126 1 Pt py 15 0.082885 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.431076D+00 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355321 1 Pt pz 11 -0.341948 1 Pt py 9 0.331127 1 Pt pz 8 -0.318664 1 Pt py 15 0.086148 1 Pt pz 14 -0.082906 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.769289D-01 MO Center= -7.4D-05, 2.6D-02, 2.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509573 2 S s 88 0.509551 3 S s 50 -0.256840 2 S s 87 -0.256829 3 S s 52 0.200021 2 S s 89 0.200013 3 S s 49 -0.156096 2 S s 86 -0.156089 3 S s 3 -0.120462 1 Pt s 25 0.092123 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.614428D-01 MO Center= 1.1D-04, 3.0D-02, 2.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530222 2 S s 88 -0.530245 3 S s 50 -0.265769 2 S s 87 0.265780 3 S s 52 0.198672 2 S s 89 -0.198680 3 S s 49 -0.161666 2 S s 86 0.161673 3 S s 48 0.075068 2 S s 85 -0.075071 3 S s Vector 17 Occ=1.000000D+00 E=-6.368723D-01 MO Center= -7.8D-06, 1.4D-02, 1.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.367281 1 Pt dxx 66 0.308096 2 S px 103 -0.308091 3 S px 25 0.244109 1 Pt dxx 3 -0.223471 1 Pt s 22 -0.197940 1 Pt dyy 24 -0.197961 1 Pt dzz 63 0.153350 2 S px 100 -0.153347 3 S px 51 -0.147805 2 S s Vector 18 Occ=1.000000D+00 E=-6.040444D-01 MO Center= -1.7D-05, 3.0D-03, 2.9D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.568933 1 Pt dxy 21 0.547522 1 Pt dxz 26 0.296844 1 Pt dxy 27 0.285672 1 Pt dxz 67 -0.218743 2 S py 104 0.218737 3 S py 68 -0.210511 2 S pz 105 0.210505 3 S pz 64 -0.105737 2 S py 101 0.105734 3 S py Vector 19 Occ=1.000000D+00 E=-6.038323D-01 MO Center= -1.4D-05, 4.8D-03, 4.6D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.567944 1 Pt dxz 20 0.546569 1 Pt dxy 27 -0.296504 1 Pt dxz 26 0.285345 1 Pt dxy 68 0.220293 2 S pz 105 -0.220287 3 S pz 67 -0.212002 2 S py 104 0.211997 3 S py 65 0.106489 2 S pz 102 -0.106486 3 S pz Vector 20 Occ=1.000000D+00 E=-5.578299D-01 MO Center= 6.2D-05, 3.9D-02, 3.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.324036 2 S pz 105 -0.324042 3 S pz 67 0.311858 2 S py 104 0.311863 3 S py 65 -0.156167 2 S pz 102 -0.156170 3 S pz 64 0.150298 2 S py 101 0.150301 3 S py 71 -0.126751 2 S pz 108 -0.126753 3 S pz Vector 21 Occ=1.000000D+00 E=-5.577350D-01 MO Center= 6.9D-05, 3.5D-02, 3.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.324982 2 S py 104 0.324989 3 S py 68 0.312769 2 S pz 105 0.312775 3 S pz 64 0.156664 2 S py 101 0.156668 3 S py 65 0.150777 2 S pz 102 0.150780 3 S pz 70 0.126977 2 S py 107 0.126980 3 S py Vector 22 Occ=1.000000D+00 E=-5.414861D-01 MO Center= 1.9D-05, -2.9D-02, -2.8D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.602895 1 Pt dyy 24 -0.602895 1 Pt dzz 28 0.296075 1 Pt dyy 30 -0.296075 1 Pt dzz 34 0.099411 1 Pt dyy 36 -0.099411 1 Pt dzz 23 -0.046255 1 Pt dyz 68 0.033085 2 S pz 105 0.033094 3 S pz 67 -0.031841 2 S py Vector 23 Occ=1.000000D+00 E=-5.372929D-01 MO Center= 5.3D-05, 3.7D-02, 3.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.441095 2 S px 103 0.441100 3 S px 63 0.207677 2 S px 100 0.207680 3 S px 69 0.164341 2 S px 106 0.164341 3 S px 16 -0.155709 1 Pt px 10 0.149324 1 Pt px 56 -0.143457 2 S px 93 -0.143459 3 S px Vector 24 Occ=1.000000D+00 E=-4.932807D-01 MO Center= -2.1D-06, 8.3D-03, 8.0D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.654409 1 Pt dxz 20 0.629752 1 Pt dxy 27 -0.322251 1 Pt dxz 26 0.310109 1 Pt dxy 68 -0.249931 2 S pz 105 0.249927 3 S pz 67 0.240514 2 S py 104 -0.240510 3 S py 65 -0.122738 2 S pz 102 0.122736 3 S pz Vector 25 Occ=1.000000D+00 E=-4.931588D-01 MO Center= -3.1D-06, -4.9D-03, -4.7D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.653254 1 Pt dxy 21 0.628640 1 Pt dxz 26 0.321813 1 Pt dxy 27 0.309687 1 Pt dxz 67 0.247907 2 S py 104 -0.247902 3 S py 68 0.238566 2 S pz 105 -0.238561 3 S pz 64 0.121777 2 S py 101 -0.121774 3 S py Vector 26 Occ=1.000000D+00 E=-4.886120D-01 MO Center= 5.1D-06, -1.8D-02, -1.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.501592 1 Pt s 19 -0.500982 1 Pt dxx 3 -0.392923 1 Pt s 25 -0.248560 1 Pt dxx 22 0.234952 1 Pt dyy 24 0.235151 1 Pt dzz 2 0.230781 1 Pt s 6 0.201963 1 Pt s 28 0.138020 1 Pt dyy 30 0.138118 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.157666D-01 MO Center= 1.5D-05, -2.1D-02, -2.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170528 1 Pt dyz 29 0.599485 1 Pt dyz 35 0.265168 1 Pt dyz 82 0.026670 2 S dyz 119 0.026669 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.243463D-01 MO Center= 2.2D-05, -5.9D-02, -5.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.118260 1 Pt s 5 0.694612 1 Pt s 3 -0.354162 1 Pt s 19 0.334537 1 Pt dxx 69 -0.334294 2 S px 106 0.334293 3 S px 66 -0.314178 2 S px 103 0.314177 3 S px 52 -0.244230 2 S s 89 -0.244229 3 S s Vector 29 Occ=0.000000D+00 E=-1.804141D-01 MO Center= 1.5D-05, -1.9D-02, -1.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743722 1 Pt pz 17 0.715675 1 Pt py 15 -0.232255 1 Pt pz 14 0.223497 1 Pt py 12 0.198442 1 Pt pz 11 -0.190958 1 Pt py 80 -0.118010 2 S dxz 117 0.118009 3 S dxz 71 0.113922 2 S pz 79 0.113560 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.801206D-01 MO Center= 1.5D-05, 5.7D-02, 5.4D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.742060 1 Pt py 18 0.714075 1 Pt pz 6 0.269515 1 Pt s 14 0.230612 1 Pt py 15 0.221915 1 Pt pz 11 -0.197304 1 Pt py 12 -0.189863 1 Pt pz 79 0.116264 2 S dxy 116 -0.116263 3 S dxy 70 -0.114301 2 S py Vector 31 Occ=0.000000D+00 E=-1.205548D-01 MO Center= -1.8D-06, -1.4D-02, -1.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.499546 2 S s 96 -1.499535 3 S s 16 0.528260 1 Pt px 69 0.309302 2 S px 106 0.309297 3 S px 51 -0.297837 2 S s 88 0.297833 3 S s 52 -0.265387 2 S s 89 0.265392 3 S s 50 0.099498 2 S s Vector 32 Occ=0.000000D+00 E=-1.116988D-01 MO Center= 3.4D-05, 1.7D-02, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.488834 2 S s 96 1.488841 3 S s 31 -0.733585 1 Pt dxx 4 -0.642547 1 Pt s 34 -0.484718 1 Pt dyy 36 -0.484713 1 Pt dzz 69 0.483416 2 S px 106 -0.483415 3 S px 6 -0.420745 1 Pt s 3 0.398782 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.105737D-02 MO Center= 1.8D-05, -2.6D-02, -2.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.809038 2 S py 98 0.809032 3 S py 62 0.778326 2 S pz 99 0.778320 3 S pz 17 -0.592997 1 Pt py 18 -0.570487 1 Pt pz 6 -0.500288 1 Pt s 60 0.242661 2 S px 97 -0.242738 3 S px 70 -0.196386 2 S py Vector 34 Occ=0.000000D+00 E=-7.093703D-02 MO Center= 6.9D-06, 5.3D-02, 5.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.822296 2 S pz 99 -0.822292 3 S pz 61 0.791096 2 S py 98 0.791093 3 S py 18 0.597948 1 Pt pz 17 -0.575258 1 Pt py 71 0.200916 2 S pz 108 0.200916 3 S pz 70 -0.193294 2 S py 107 -0.193294 3 S py Vector 35 Occ=0.000000D+00 E=-6.424739D-02 MO Center= 3.3D-06, 1.5D-01, 1.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.371605 1 Pt s 60 -1.366746 2 S px 97 1.366737 3 S px 59 -0.424911 2 S s 96 -0.424885 3 S s 69 0.399463 2 S px 106 -0.399470 3 S px 52 0.310102 2 S s 89 0.310108 3 S s 66 0.151200 2 S px Vector 36 Occ=0.000000D+00 E=-6.241762D-02 MO Center= 6.5D-05, 5.6D-02, 5.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.791866 2 S py 98 -0.791879 3 S py 62 0.761273 2 S pz 99 -0.761286 3 S pz 70 -0.225185 2 S py 107 0.225190 3 S py 71 -0.216484 2 S pz 108 0.216488 3 S pz 16 -0.133623 1 Pt px 60 -0.130530 2 S px Vector 37 Occ=0.000000D+00 E=-6.234210D-02 MO Center= 3.0D-05, 3.2D-02, 3.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.793662 2 S pz 99 0.793666 3 S pz 61 0.763002 2 S py 98 -0.763005 3 S py 71 0.227094 2 S pz 108 -0.227095 3 S pz 70 -0.218322 2 S py 107 0.218323 3 S py 68 0.114249 2 S pz 105 -0.114249 3 S pz Vector 38 Occ=0.000000D+00 E=-5.339654D-02 MO Center= -9.8D-06, 8.4D-02, 8.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.984624 2 S s 96 -1.984591 3 S s 16 1.814921 1 Pt px 60 1.737773 2 S px 97 1.737752 3 S px 52 0.221511 2 S s 89 -0.221510 3 S s 78 -0.203230 2 S dxx 115 0.203229 3 S dxx 69 0.188107 2 S px Vector 39 Occ=0.000000D+00 E= 2.316319D-02 MO Center= -5.2D-06, -1.2D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.605964 1 Pt px 59 4.200014 2 S s 96 -4.199899 3 S s 69 1.708602 2 S px 106 1.708572 3 S px 52 1.411895 2 S s 89 -1.411842 3 S s 60 0.663153 2 S px 97 0.663121 3 S px 78 -0.255015 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.074942D-02 MO Center= 7.6D-06, -4.3D-03, -4.2D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.791077 1 Pt dyy 36 -0.791076 1 Pt dzz 81 0.273926 2 S dyy 83 -0.273926 2 S dzz 118 0.273924 3 S dyy 120 -0.273924 3 S dzz 28 -0.262888 1 Pt dyy 30 0.262889 1 Pt dzz 22 -0.206380 1 Pt dyy 24 0.206380 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.727904D-02 MO Center= 7.5D-06, -2.9D-03, -2.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.544083 1 Pt dyz 82 0.574186 2 S dyz 119 0.574181 3 S dyz 29 -0.557439 1 Pt dyz 23 -0.438004 1 Pt dyz 76 0.136748 2 S dyz 113 0.136747 3 S dyz 6 -0.114274 1 Pt s 34 0.047662 1 Pt dyy 59 0.032972 2 S s Vector 42 Occ=0.000000D+00 E= 4.666525D-02 MO Center= 1.3D-05, -8.6D-02, -8.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.440384 1 Pt s 59 -5.960296 2 S s 96 -5.960250 3 S s 4 -3.394700 1 Pt s 60 -3.191437 2 S px 97 3.191416 3 S px 34 -3.052467 1 Pt dyy 36 -3.052819 1 Pt dzz 31 -2.720711 1 Pt dxx 25 -1.724780 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.896556D-02 MO Center= 2.4D-05, 4.7D-03, 4.5D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.348798 1 Pt dxz 32 1.298030 1 Pt dxy 71 -0.479912 2 S pz 108 0.479906 3 S pz 70 0.461849 2 S py 107 -0.461843 3 S py 27 0.397356 1 Pt dxz 80 0.391009 2 S dxz 117 0.391014 3 S dxz 26 -0.382400 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.971411D-02 MO Center= 3.0D-05, 5.6D-02, 5.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.346500 1 Pt dxy 33 1.295819 1 Pt dxz 16 1.126290 1 Pt px 59 0.733879 2 S s 96 -0.734069 3 S s 70 0.474595 2 S py 107 -0.474595 3 S py 71 0.456730 2 S pz 108 -0.456730 3 S pz 26 -0.393723 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.137266D-01 MO Center= 3.7D-05, 3.3D-02, 3.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.542484 2 S dyy 83 -0.542483 2 S dzz 118 -0.542487 3 S dyy 120 0.542488 3 S dzz 75 0.124600 2 S dyy 77 -0.124600 2 S dzz 112 -0.124601 3 S dyy 114 0.124601 3 S dzz 40 -0.064913 1 Pt fxyy 42 0.064913 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.137936D-01 MO Center= 3.7D-05, 3.3D-02, 3.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.085045 2 S dyz 119 -1.085053 3 S dyz 76 0.249235 2 S dyz 113 -0.249237 3 S dyz 41 -0.125528 1 Pt fxyz 79 0.046358 2 S dxy 116 0.046361 3 S dxy 80 0.044615 2 S dxz 117 0.044618 3 S dxz Vector 47 Occ=0.000000D+00 E= 1.143903D-01 MO Center= 9.3D-05, 2.7D-02, 2.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.411338 1 Pt s 52 -3.269885 2 S s 89 -3.269897 3 S s 69 -2.605322 2 S px 106 2.605354 3 S px 60 1.978540 2 S px 97 -1.978610 3 S px 6 -1.489592 1 Pt s 4 -1.478449 1 Pt s 31 1.410331 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271198D-01 MO Center= -6.0D-05, 1.7D-02, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.673660 2 S s 96 -2.673595 3 S s 16 2.413457 1 Pt px 60 2.326333 2 S px 97 2.326273 3 S px 69 -1.165952 2 S px 106 -1.165892 3 S px 52 -0.812397 2 S s 89 0.812273 3 S s 13 -0.774964 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.314225D-01 MO Center= -5.4D-06, 3.2D-02, 3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.269990 2 S pz 108 -1.269973 3 S pz 70 1.221294 2 S py 107 1.221279 3 S py 62 0.866565 2 S pz 99 0.866551 3 S pz 61 -0.833332 2 S py 98 -0.833321 3 S py 68 0.423986 2 S pz 105 0.423980 3 S pz Vector 50 Occ=0.000000D+00 E= 1.314464D-01 MO Center= -1.3D-06, 1.3D-01, 1.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.259286 2 S py 107 1.259250 3 S py 71 1.210990 2 S pz 108 1.210956 3 S pz 61 -0.865250 2 S py 98 -0.865211 3 S py 62 -0.832070 2 S pz 99 -0.832033 3 S pz 67 -0.419583 2 S py 104 -0.419570 3 S py Vector 51 Occ=0.000000D+00 E= 1.572200D-01 MO Center= 4.8D-05, 3.1D-02, 3.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.457666 2 S pz 108 1.457696 3 S pz 70 1.402987 2 S py 107 -1.403017 3 S py 62 1.151122 2 S pz 99 -1.151127 3 S pz 61 -1.107941 2 S py 98 1.107945 3 S py 68 0.459245 2 S pz 105 -0.459256 3 S pz Vector 52 Occ=0.000000D+00 E= 1.573433D-01 MO Center= 5.1D-05, 6.2D-02, 5.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.454950 2 S py 107 -1.454984 3 S py 71 1.400376 2 S pz 108 -1.400409 3 S pz 61 -1.147495 2 S py 98 1.147504 3 S py 62 -1.104453 2 S pz 99 1.104462 3 S pz 67 -0.458203 2 S py 104 0.458215 3 S py Vector 53 Occ=0.000000D+00 E= 1.635865D-01 MO Center= -1.1D-05, 4.0D-02, 3.9D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.850180 1 Pt s 4 -3.555450 1 Pt s 31 -3.059573 1 Pt dxx 28 -1.704642 1 Pt dyy 30 -1.703344 1 Pt dzz 34 -1.623511 1 Pt dyy 36 -1.627565 1 Pt dzz 69 1.621289 2 S px 106 -1.621230 3 S px 59 1.571210 2 S s Vector 54 Occ=0.000000D+00 E= 1.685323D-01 MO Center= 3.2D-06, -8.4D-02, -8.1D-02, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.719543 1 Pt pz 17 0.692446 1 Pt py 80 0.631027 2 S dxz 117 -0.631026 3 S dxz 79 -0.607264 2 S dxy 116 0.607262 3 S dxy 15 0.432764 1 Pt pz 14 -0.416467 1 Pt py 71 0.362690 2 S pz 108 0.362625 3 S pz Vector 55 Occ=0.000000D+00 E= 1.702625D-01 MO Center= -3.7D-05, -7.2D-02, -6.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.322491 1 Pt s 4 -2.092301 1 Pt s 31 -1.435338 1 Pt dxx 6 1.247795 1 Pt s 52 -1.131152 2 S s 89 -1.131145 3 S s 34 -1.075689 1 Pt dyy 36 -1.062789 1 Pt dzz 28 -0.992505 1 Pt dyy 30 -0.996463 1 Pt dzz Vector 56 Occ=0.000000D+00 E= 1.769330D-01 MO Center= 5.8D-06, 1.2D-01, 1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.616659 1 Pt dyy 36 -0.616676 1 Pt dzz 81 -0.437576 2 S dyy 83 0.437580 2 S dzz 118 -0.437572 3 S dyy 120 0.437577 3 S dzz 18 -0.294356 1 Pt pz 17 0.283291 1 Pt py 80 0.270538 2 S dxz 117 -0.270537 3 S dxz Vector 57 Occ=0.000000D+00 E= 1.794207D-01 MO Center= 2.1D-06, 1.1D-01, 1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.307587 1 Pt dyz 82 -0.886122 2 S dyz 119 -0.886115 3 S dyz 29 -0.385353 1 Pt dyz 5 0.375250 1 Pt s 6 0.325052 1 Pt s 23 -0.259991 1 Pt dyz 4 -0.246005 1 Pt s 17 0.235514 1 Pt py 52 -0.229754 2 S s Vector 58 Occ=0.000000D+00 E= 1.830454D-01 MO Center= 1.0D-04, 7.2D-02, 6.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.498681 1 Pt px 59 1.998026 2 S s 96 -1.998048 3 S s 69 1.947590 2 S px 106 1.947620 3 S px 52 -0.876603 2 S s 89 0.876726 3 S s 78 0.559249 2 S dxx 115 -0.559275 3 S dxx 66 -0.530715 2 S px Vector 59 Occ=0.000000D+00 E= 3.455831D-01 MO Center= 2.5D-04, -1.2D-01, -1.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.815431 1 Pt px 52 7.652097 2 S s 89 -7.653288 3 S s 59 3.551345 2 S s 96 -3.549365 3 S s 69 2.763539 2 S px 106 2.763888 3 S px 51 -2.056382 2 S s 88 2.056772 3 S s 81 -1.292450 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.476986D-01 MO Center= -2.3D-04, -6.3D-02, -6.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.140170 1 Pt s 5 8.830401 1 Pt s 4 -7.910353 1 Pt s 34 -6.068451 1 Pt dyy 36 -6.068554 1 Pt dzz 59 -5.273513 2 S s 96 -5.274816 3 S s 31 -4.943819 1 Pt dxx 25 -3.796763 1 Pt dxx 52 3.700225 2 S s Vector 61 Occ=0.000000D+00 E= 3.763749D-01 MO Center= 4.7D-05, -1.1D-02, -1.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.019678 1 Pt pz 14 1.943721 1 Pt py 12 0.842992 1 Pt pz 11 -0.811288 1 Pt py 18 0.732708 1 Pt pz 17 -0.705153 1 Pt py 62 -0.473396 2 S pz 99 -0.473425 3 S pz 39 0.461515 1 Pt fxxz 61 0.455591 2 S py Vector 62 Occ=0.000000D+00 E= 3.773104D-01 MO Center= 3.2D-05, -8.0D-02, -7.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.115743 1 Pt s 5 3.141762 1 Pt s 4 -2.475106 1 Pt s 14 -1.938319 1 Pt py 15 -1.865428 1 Pt pz 34 -1.788849 1 Pt dyy 36 -1.788647 1 Pt dzz 59 -1.491304 2 S s 96 -1.491219 3 S s 31 -1.308108 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.011340D-01 MO Center= -1.2D-05, -3.7D-03, -3.6D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.154258 1 Pt dxz 32 2.073140 1 Pt dxy 71 -0.946831 2 S pz 108 0.946797 3 S pz 70 0.911178 2 S py 107 -0.911146 3 S py 80 -0.812331 2 S dxz 117 -0.812315 3 S dxz 79 0.781743 2 S dxy 116 0.781727 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.032476D-01 MO Center= 1.4D-06, 7.9D-02, 7.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.163312 1 Pt dxy 33 2.081853 1 Pt dxz 16 1.899259 1 Pt px 52 1.496858 2 S s 89 -1.497215 3 S s 70 0.921016 2 S py 107 -0.920986 3 S py 71 0.886335 2 S pz 108 -0.886306 3 S pz 79 0.800610 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.215116D-01 MO Center= 1.9D-05, 6.1D-02, 5.9D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.807052 1 Pt s 4 -3.677998 1 Pt s 31 -2.971788 1 Pt dxx 6 2.772608 1 Pt s 28 -1.672553 1 Pt dyy 30 -1.672536 1 Pt dzz 34 -1.369135 1 Pt dyy 36 -1.369237 1 Pt dzz 25 -1.218969 1 Pt dxx 69 -0.793797 2 S px Vector 66 Occ=0.000000D+00 E= 5.440455D-01 MO Center= 5.5D-05, -2.6D-02, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.916992 2 S s 89 -8.916994 3 S s 31 8.586571 1 Pt dxx 6 -3.776699 1 Pt s 69 -3.247090 2 S px 106 3.247118 3 S px 5 3.081247 1 Pt s 60 1.626541 2 S px 97 -1.626571 3 S px 51 1.585321 2 S s Vector 67 Occ=0.000000D+00 E= 7.130778D-01 MO Center= -6.7D-06, -8.7D-03, -8.4D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.548416 1 Pt px 52 3.090574 2 S s 89 -3.090434 3 S s 69 1.584810 2 S px 106 1.584756 3 S px 10 -1.349732 1 Pt px 16 1.177941 1 Pt px 51 -1.044527 2 S s 88 1.044508 3 S s 37 -0.834730 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.236022D-01 MO Center= 9.6D-06, -2.0D-02, -2.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.853499 1 Pt s 4 -23.264774 1 Pt s 6 14.531731 1 Pt s 25 -12.286248 1 Pt dxx 28 -11.908536 1 Pt dyy 30 -11.908528 1 Pt dzz 31 -9.316952 1 Pt dxx 34 -8.287146 1 Pt dyy 36 -8.287162 1 Pt dzz 3 4.516526 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107084D+00 MO Center= 1.4D-05, -1.8D-02, -1.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442801 1 Pt dyy 30 -1.442800 1 Pt dzz 22 -0.948663 1 Pt dyy 24 0.948663 1 Pt dzz 34 -0.689871 1 Pt dyy 36 0.689871 1 Pt dzz 29 -0.110694 1 Pt dyz 23 0.072783 1 Pt dyz 35 0.052928 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.126683D+00 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873026 1 Pt dyz 23 -1.914162 1 Pt dyz 35 -1.364402 1 Pt dyz 28 0.065310 1 Pt dyy 30 -0.044901 1 Pt dzz 22 -0.038036 1 Pt dyy 24 0.035392 1 Pt dzz 82 0.034458 2 S dyz 119 0.034458 3 S dyz 36 0.034007 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.129789D+00 MO Center= 7.9D-05, -2.7D-02, -2.6D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.797385 2 S s 89 -5.797639 3 S s 16 3.518937 1 Pt px 81 -1.847755 2 S dyy 83 -1.847749 2 S dzz 118 1.847850 3 S dyy 120 1.847845 3 S dzz 78 -1.687254 2 S dxx 115 1.687335 3 S dxx 69 1.230481 2 S px Vector 72 Occ=0.000000D+00 E= 1.143792D+00 MO Center= 2.9D-05, -2.2D-03, -2.1D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.118410 1 Pt dxz 26 2.038647 1 Pt dxy 21 1.330270 1 Pt dxz 33 1.305763 1 Pt dxz 20 -1.280182 1 Pt dxy 32 -1.256597 1 Pt dxy 68 0.254315 2 S pz 105 -0.254329 3 S pz 67 -0.244740 2 S py 104 0.244753 3 S py Vector 73 Occ=0.000000D+00 E= 1.145352D+00 MO Center= 2.5D-05, 4.1D-02, 4.0D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.039779 1 Pt dxy 27 1.962976 1 Pt dxz 52 -1.583485 2 S s 89 1.583524 3 S s 32 -1.283794 1 Pt dxy 20 -1.274572 1 Pt dxy 16 -1.237582 1 Pt px 33 -1.235456 1 Pt dxz 21 -1.226582 1 Pt dxz 59 -0.461944 2 S s Vector 74 Occ=0.000000D+00 E= 1.164929D+00 MO Center= -1.3D-05, 4.1D-02, 4.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.695652 1 Pt s 38 -1.512440 1 Pt fxxy 39 -1.455536 1 Pt fxxz 6 1.382192 1 Pt s 4 -1.244944 1 Pt s 52 1.149336 2 S s 89 1.149117 3 S s 31 -0.842216 1 Pt dxx 28 -0.573731 1 Pt dyy 30 -0.576393 1 Pt dzz Vector 75 Occ=0.000000D+00 E= 1.165287D+00 MO Center= -1.2D-05, -4.5D-03, -4.4D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.525322 1 Pt fxxz 38 1.467933 1 Pt fxxy 43 -0.406738 1 Pt fyyy 46 0.408200 1 Pt fzzz 68 -0.404124 2 S pz 105 -0.404109 3 S pz 65 0.387343 2 S pz 67 0.388919 2 S py 102 0.387328 3 S pz 104 0.388905 3 S py Vector 76 Occ=0.000000D+00 E= 1.173438D+00 MO Center= 1.3D-05, -3.4D-02, -3.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.921537 1 Pt fxyy 42 -1.921537 1 Pt fxzz 27 0.159752 1 Pt dxz 26 -0.153746 1 Pt dxy 41 -0.147424 1 Pt fxyz 33 -0.124546 1 Pt dxz 32 0.119864 1 Pt dxy 21 -0.095197 1 Pt dxz 20 0.091618 1 Pt dxy 75 0.058247 2 S dyy Vector 77 Occ=0.000000D+00 E= 1.192067D+00 MO Center= 1.3D-05, -2.9D-02, -2.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.846481 1 Pt fxyz 76 0.119670 2 S dyz 113 -0.119667 3 S dyz 26 -0.113797 1 Pt dxy 27 -0.109518 1 Pt dxz 32 0.096111 1 Pt dxy 33 0.092497 1 Pt dxz 42 -0.077554 1 Pt fxzz 40 0.070000 1 Pt fxyy 20 0.066170 1 Pt dxy Vector 78 Occ=0.000000D+00 E= 1.206822D+00 MO Center= 1.2D-05, -1.7D-03, -1.6D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.163169 1 Pt s 6 3.016395 1 Pt s 4 -2.238148 1 Pt s 52 1.767212 2 S s 89 1.767173 3 S s 44 1.718190 1 Pt fyyz 45 1.534119 1 Pt fyzz 25 -1.229388 1 Pt dxx 31 -1.124118 1 Pt dxx 34 -1.098880 1 Pt dyy Vector 79 Occ=0.000000D+00 E= 1.207024D+00 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.777886 1 Pt fyzz 44 -1.589169 1 Pt fyyz 43 -0.549970 1 Pt fyyy 46 0.485393 1 Pt fzzz 39 0.259277 1 Pt fxxz 38 -0.249503 1 Pt fxxy 68 0.081428 2 S pz 105 0.081426 3 S pz 67 -0.078358 2 S py 104 -0.078357 3 S py Vector 80 Occ=0.000000D+00 E= 1.210996D+00 MO Center= -6.3D-05, -6.6D-02, -6.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.030583 1 Pt s 6 11.670484 1 Pt s 4 -8.490035 1 Pt s 52 6.594288 2 S s 89 6.593884 3 S s 25 -4.758026 1 Pt dxx 34 -4.220246 1 Pt dyy 36 -4.220431 1 Pt dzz 31 -4.137877 1 Pt dxx 28 -3.741638 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.321020D+00 MO Center= 6.5D-05, 2.9D-02, 2.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.715127 2 S s 89 -5.715330 3 S s 16 2.022700 1 Pt px 78 -1.910718 2 S dxx 115 1.910772 3 S dxx 81 -1.895118 2 S dyy 83 -1.895107 2 S dzz 118 1.895174 3 S dyy 120 1.895163 3 S dzz 50 -0.770774 2 S s Vector 82 Occ=0.000000D+00 E= 1.416261D+00 MO Center= 1.5D-04, 2.9D-02, 2.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993416 2 S pz 105 0.993473 3 S pz 67 0.956032 2 S py 104 -0.956087 3 S py 65 0.881106 2 S pz 102 -0.881158 3 S pz 64 -0.847949 2 S py 101 0.847998 3 S py 71 0.841620 2 S pz 108 -0.841661 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416527D+00 MO Center= 1.5D-04, 2.4D-02, 2.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.992425 2 S py 104 -0.992485 3 S py 68 0.955079 2 S pz 105 -0.955136 3 S pz 64 -0.880097 2 S py 101 0.880151 3 S py 65 -0.846978 2 S pz 102 0.847029 3 S pz 70 -0.840436 2 S py 107 0.840478 3 S py Vector 84 Occ=0.000000D+00 E= 1.436080D+00 MO Center= -1.1D-04, 3.2D-02, 3.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.925230 2 S py 104 -0.925168 3 S py 68 -0.890406 2 S pz 105 -0.890347 3 S pz 38 0.844234 1 Pt fxxy 64 0.819064 2 S py 101 0.819010 3 S py 39 0.812459 1 Pt fxxz 65 0.788236 2 S pz 102 0.788184 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436380D+00 MO Center= -1.1D-04, 2.4D-02, 2.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924151 2 S pz 105 0.924092 3 S pz 67 -0.889368 2 S py 104 -0.889310 3 S py 39 -0.847961 1 Pt fxxz 38 0.816046 1 Pt fxxy 65 -0.818109 2 S pz 102 -0.818058 3 S pz 64 0.787317 2 S py 101 0.787267 3 S py Vector 86 Occ=0.000000D+00 E= 1.528663D+00 MO Center= -1.1D-05, -7.7D-03, -7.4D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.412631 1 Pt s 4 -11.311221 1 Pt s 31 -8.019548 1 Pt dxx 6 7.755246 1 Pt s 52 6.771783 2 S s 89 6.771705 3 S s 28 -6.337862 1 Pt dyy 30 -6.337874 1 Pt dzz 25 -3.843813 1 Pt dxx 34 -3.596030 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.725235D+00 MO Center= 1.1D-04, 1.8D-02, 1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.991829 2 S s 89 -2.991895 3 S s 16 1.457511 1 Pt px 69 1.410437 2 S px 106 1.410488 3 S px 66 -1.279923 2 S px 103 -1.279989 3 S px 81 -1.020723 2 S dyy 83 -1.020775 2 S dzz 118 1.020753 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.808141D+00 MO Center= -6.6D-05, 2.3D-02, 2.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.700040 1 Pt s 4 -5.510460 1 Pt s 28 -3.720262 1 Pt dyy 30 -3.720344 1 Pt dzz 6 3.087391 1 Pt s 34 -1.920155 1 Pt dyy 36 -1.920153 1 Pt dzz 31 -1.856389 1 Pt dxx 25 -1.710781 1 Pt dxx 52 1.573385 2 S s Vector 89 Occ=0.000000D+00 E= 1.817174D+00 MO Center= 4.5D-05, 3.2D-02, 3.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.673946 2 S dyy 77 -0.673947 2 S dzz 112 -0.673954 3 S dyy 114 0.673954 3 S dzz 81 -0.423122 2 S dyy 83 0.423122 2 S dzz 118 0.423127 3 S dyy 120 -0.423127 3 S dzz 40 -0.194227 1 Pt fxyy 42 0.194227 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817284D+00 MO Center= 4.6D-05, 3.2D-02, 3.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.347614 2 S dyz 113 -1.347630 3 S dyz 82 -0.846192 2 S dyz 119 0.846202 3 S dyz 41 -0.398023 1 Pt fxyz 73 0.038765 2 S dxy 110 0.038765 3 S dxy 74 0.037308 2 S dxz 111 0.037308 3 S dxz 77 -0.026732 2 S dzz Vector 91 Occ=0.000000D+00 E= 1.829874D+00 MO Center= -6.9D-06, 3.0D-02, 2.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677214 2 S dyy 77 -0.677214 2 S dzz 112 0.677206 3 S dyy 114 -0.677206 3 S dzz 81 -0.436250 2 S dyy 83 0.436251 2 S dzz 118 -0.436245 3 S dyy 120 0.436246 3 S dzz 34 0.121752 1 Pt dyy 36 -0.121750 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829879D+00 MO Center= -7.8D-06, 3.0D-02, 2.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354402 2 S dyz 113 1.354386 3 S dyz 82 -0.872510 2 S dyz 119 -0.872500 3 S dyz 35 0.244117 1 Pt dyz 29 -0.119981 1 Pt dyz 5 -0.045353 1 Pt s 23 0.040222 1 Pt dyz 73 0.028028 2 S dxy 110 -0.028027 3 S dxy Vector 93 Occ=0.000000D+00 E= 1.933887D+00 MO Center= 7.5D-05, 2.7D-02, 2.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941554 2 S dxz 111 0.941579 3 S dxz 73 0.906101 2 S dxy 110 -0.906125 3 S dxy 39 -0.781973 1 Pt fxxz 38 0.752529 1 Pt fxxy 80 0.675757 2 S dxz 117 -0.675775 3 S dxz 79 -0.650312 2 S dxy 116 0.650330 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.935458D+00 MO Center= 7.5D-05, 2.6D-02, 2.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.937934 2 S dxy 110 -0.937960 3 S dxy 74 0.902618 2 S dxz 111 -0.902642 3 S dxz 5 0.888924 1 Pt s 38 0.773410 1 Pt fxxy 39 0.744289 1 Pt fxxz 6 0.710735 1 Pt s 4 -0.685531 1 Pt s 79 -0.675509 2 S dxy Vector 95 Occ=0.000000D+00 E= 1.998806D+00 MO Center= -3.5D-05, 3.0D-02, 2.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990188 2 S dxz 111 -0.990164 3 S dxz 73 0.952897 2 S dxy 110 0.952874 3 S dxy 80 0.828791 2 S dxz 117 0.828771 3 S dxz 79 -0.797578 2 S dxy 116 -0.797559 3 S dxy 33 0.627900 1 Pt dxz 32 -0.604253 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.999128D+00 MO Center= -3.6D-05, 2.9D-02, 2.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.989022 2 S dxy 110 0.988998 3 S dxy 74 0.951775 2 S dxz 111 0.951752 3 S dxz 79 -0.828250 2 S dxy 116 -0.828230 3 S dxy 80 -0.797058 2 S dxz 117 -0.797038 3 S dxz 32 -0.633819 1 Pt dxy 33 -0.609949 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190269D+00 MO Center= 1.3D-05, -1.7D-02, -1.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.276503 1 Pt pz 14 3.153956 1 Pt py 44 1.985998 1 Pt fyyz 46 1.970846 1 Pt fzzz 45 -1.913534 1 Pt fyzz 43 -1.896527 1 Pt fyyy 39 1.771267 1 Pt fxxz 38 -1.705020 1 Pt fxxy 12 0.663830 1 Pt pz 11 -0.639001 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190375D+00 MO Center= 1.5D-05, -2.4D-02, -2.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.269051 1 Pt py 15 3.146787 1 Pt pz 45 -1.980580 1 Pt fyzz 43 -1.965990 1 Pt fyyy 44 -1.908255 1 Pt fyyz 46 -1.891877 1 Pt fzzz 38 -1.772828 1 Pt fxxy 39 -1.706522 1 Pt fxxz 11 -0.662033 1 Pt py 6 -0.655072 1 Pt s Vector 99 Occ=0.000000D+00 E= 2.203489D+00 MO Center= 7.1D-06, 2.3D-02, 2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.927347 1 Pt px 13 1.443601 1 Pt px 52 1.328550 2 S s 89 -1.328545 3 S s 59 1.052234 2 S s 96 -1.052192 3 S s 51 -0.804065 2 S s 78 0.802493 2 S dxx 88 0.804041 3 S s 115 -0.802461 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352369D+00 MO Center= 1.6D-05, 4.7D-03, 4.6D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.459890 1 Pt s 4 -4.584272 1 Pt s 28 -3.344967 1 Pt dyy 30 -3.345048 1 Pt dzz 52 -2.469970 2 S s 89 -2.469952 3 S s 6 1.747759 1 Pt s 66 -1.729530 2 S px 103 1.729488 3 S px 34 -1.484384 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506812D+00 MO Center= 3.2D-05, -1.6D-02, -1.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.139733 1 Pt px 40 -3.987746 1 Pt fxyy 42 -3.987893 1 Pt fxzz 37 -2.963033 1 Pt fxxx 10 -1.802177 1 Pt px 16 -0.807019 1 Pt px 66 0.663134 2 S px 103 0.663157 3 S px 78 0.644100 2 S dxx 115 -0.644129 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.546773D+00 MO Center= 5.1D-06, -6.1D-03, -5.8D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.918831 1 Pt s 25 -6.324401 1 Pt dxx 28 -5.573161 1 Pt dyy 30 -5.573131 1 Pt dzz 3 -4.512637 1 Pt s 31 -3.279592 1 Pt dxx 6 2.199488 1 Pt s 34 -2.179182 1 Pt dyy 36 -2.179185 1 Pt dzz 52 1.171259 2 S s Vector 103 Occ=0.000000D+00 E= 3.569148D+00 MO Center= 9.5D-06, 3.0D-02, 2.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.010815 1 Pt s 6 5.946840 1 Pt s 51 5.529405 2 S s 88 5.529385 3 S s 52 5.315350 2 S s 89 5.315305 3 S s 4 -4.479902 1 Pt s 28 -2.742364 1 Pt dyy 30 -2.742376 1 Pt dzz 31 -2.618671 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585290D+00 MO Center= 2.9D-05, 2.8D-02, 2.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.762996 2 S s 89 -5.762997 3 S s 51 5.409653 2 S s 88 -5.409679 3 S s 81 -2.602805 2 S dyy 83 -2.602785 2 S dzz 118 2.602811 3 S dyy 120 2.602791 3 S dzz 78 -2.491524 2 S dxx 115 2.491532 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196105D+01 MO Center= 6.3D-06, 3.1D-02, 3.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646580 2 S s 88 3.646561 3 S s 5 2.660934 1 Pt s 6 2.465550 1 Pt s 52 2.408471 2 S s 89 2.408447 3 S s 49 -2.251708 2 S s 86 -2.251696 3 S s 4 -1.848125 1 Pt s 72 -1.687652 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197900D+01 MO Center= 3.2D-05, 3.1D-02, 3.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627047 2 S s 88 -3.627068 3 S s 52 2.583703 2 S s 89 -2.583707 3 S s 49 -2.252764 2 S s 86 2.252777 3 S s 72 -1.708093 2 S dxx 109 1.708102 3 S dxx 75 -1.698796 2 S dyy 77 -1.698799 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314646D+01 MO Center= 1.4D-05, -1.9D-02, -1.8D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.033441 1 Pt s 3 -13.985967 1 Pt s 19 -11.333269 1 Pt dxx 22 -11.375701 1 Pt dyy 24 -11.375702 1 Pt dzz 2 -6.332379 1 Pt s 1 2.405073 1 Pt s 5 1.783893 1 Pt s 25 -0.841256 1 Pt dxx 6 -0.810620 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698273D+01 MO Center= -7.6D-05, 3.1D-02, 3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700477 2 S pz 95 -0.700448 3 S pz 57 0.674082 2 S py 94 0.674055 3 S py 55 0.617201 2 S pz 92 0.617175 3 S pz 54 -0.593944 2 S py 91 -0.593920 3 S py 65 0.479022 2 S pz 102 0.479002 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698281D+01 MO Center= -7.4D-05, 3.1D-02, 3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699863 2 S py 94 0.699835 3 S py 58 0.673491 2 S pz 95 0.673464 3 S pz 54 -0.616657 2 S py 91 -0.616632 3 S py 55 -0.593421 2 S pz 92 -0.593397 3 S pz 64 -0.478616 2 S py 101 -0.478596 3 S py Vector 110 Occ=0.000000D+00 E= 1.699220D+01 MO Center= 1.1D-04, 3.1D-02, 3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700994 2 S pz 95 0.701022 3 S pz 57 0.674590 2 S py 94 -0.674617 3 S py 55 0.617237 2 S pz 92 -0.617262 3 S pz 54 -0.593987 2 S py 91 0.594012 3 S py 65 0.481326 2 S pz 102 -0.481346 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699236D+01 MO Center= 1.1D-04, 3.2D-02, 3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700793 2 S py 94 -0.700821 3 S py 58 0.674396 2 S pz 95 -0.674423 3 S pz 54 -0.617054 2 S py 91 0.617078 3 S py 55 -0.593811 2 S pz 92 0.593835 3 S pz 64 -0.481216 2 S py 101 0.481235 3 S py Vector 112 Occ=0.000000D+00 E= 1.714382D+01 MO Center= 4.4D-05, 3.2D-02, 3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984148 2 S px 93 0.984159 3 S px 53 -0.857689 2 S px 90 -0.857698 3 S px 63 -0.721363 2 S px 100 -0.721370 3 S px 66 0.505185 2 S px 103 0.505188 3 S px 13 0.396613 1 Pt px 69 -0.273384 2 S px Vector 113 Occ=0.000000D+00 E= 1.735292D+01 MO Center= -6.6D-06, 2.9D-02, 2.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.000714 2 S px 93 -1.000703 3 S px 31 -0.896339 1 Pt dxx 52 0.864358 2 S s 89 0.864350 3 S s 53 -0.859120 2 S px 90 0.859111 3 S px 63 -0.804745 2 S px 100 0.804735 3 S px 66 0.768877 2 S px Vector 114 Occ=0.000000D+00 E= 4.932337D+01 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100901 1 Pt pz 11 2.984480 1 Pt py 9 2.351662 1 Pt pz 8 -2.263370 1 Pt py 44 2.015015 1 Pt fyyz 46 2.015012 1 Pt fzzz 39 2.001315 1 Pt fxxz 43 -1.939360 1 Pt fyyy 45 -1.939364 1 Pt fyzz 38 -1.926177 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932619D+01 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100491 1 Pt py 12 2.984086 1 Pt pz 8 -2.351689 1 Pt py 9 -2.263396 1 Pt pz 43 -2.015803 1 Pt fyyy 45 -2.015784 1 Pt fyzz 38 -2.001659 1 Pt fxxy 44 -1.940100 1 Pt fyyz 46 -1.940122 1 Pt fzzz 39 -1.926508 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027108D+01 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.120556 1 Pt px 13 3.340299 1 Pt px 7 -3.274282 1 Pt px 40 -3.157503 1 Pt fxyy 42 -3.157517 1 Pt fxzz 37 -3.049448 1 Pt fxxx 16 -0.439862 1 Pt px 59 -0.344396 2 S s 96 0.344387 3 S s 52 0.239370 2 S s Vector 117 Occ=0.000000D+00 E= 7.954108D+01 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390146 1 Pt s 2 -9.888141 1 Pt s 19 -9.581362 1 Pt dxx 22 -9.593673 1 Pt dyy 24 -9.593674 1 Pt dzz 3 -9.030028 1 Pt s 1 4.699742 1 Pt s 5 -1.057224 1 Pt s 6 -0.704848 1 Pt s 31 0.328791 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942235D+02 MO Center= -3.4D-05, 3.1D-02, 3.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378240 2 S s 85 1.378209 3 S s 49 -1.226926 2 S s 86 -1.226898 3 S s 47 -1.098534 2 S s 84 -1.098508 3 S s 51 0.832341 2 S s 88 0.832323 3 S s 5 0.610471 1 Pt s 50 0.610533 2 S s Vector 119 Occ=0.000000D+00 E= 1.942409D+02 MO Center= 7.2D-05, 3.1D-02, 3.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378363 2 S s 85 -1.378394 3 S s 49 -1.227756 2 S s 86 1.227784 3 S s 47 -1.098541 2 S s 84 1.098566 3 S s 51 0.827462 2 S s 88 -0.827481 3 S s 50 0.607868 2 S s 87 -0.607882 3 S s Vector 120 Occ=0.000000D+00 E= 2.981044D+02 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.692690 1 Pt s 2 -4.558470 1 Pt s 19 -3.884711 1 Pt dxx 22 -3.888932 1 Pt dyy 24 -3.888932 1 Pt dzz 3 -3.531454 1 Pt s 1 3.417781 1 Pt s 5 -0.514336 1 Pt s 6 -0.285731 1 Pt s 28 0.152542 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913767D+01 MO Center= -2.3D+00, 3.1D-02, 3.0D-02, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.652584 2 S s 47 0.409967 2 S s 85 -0.045395 3 S s 84 -0.028518 3 S s Vector 2 Occ=1.000000D+00 E=-8.913766D+01 MO Center= 2.3D+00, 3.1D-02, 3.0D-02, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.652584 3 S s 84 0.409967 3 S s 48 0.045396 2 S s 47 0.028518 2 S s Vector 3 Occ=1.000000D+00 E=-8.218168D+00 MO Center= -9.4D-01, 3.1D-02, 3.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.495365 2 S s 49 0.436544 2 S s 87 -0.322571 3 S s 86 -0.284287 3 S s 48 -0.268603 2 S s 85 0.174922 3 S s 47 -0.100222 2 S s 84 0.065268 3 S s Vector 4 Occ=1.000000D+00 E=-8.218166D+00 MO Center= 9.4D-01, 3.1D-02, 3.0D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.495422 3 S s 86 0.436551 3 S s 50 0.322658 2 S s 49 0.284297 2 S s 85 -0.268604 3 S s 48 -0.174923 2 S s 84 -0.100223 3 S s 47 -0.065268 2 S s Vector 5 Occ=1.000000D+00 E=-6.175648D+00 MO Center= -2.2D-01, 3.1D-02, 3.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.523061 2 S px 93 -0.475412 3 S px 53 0.279706 2 S px 90 -0.254232 3 S px 63 0.044383 2 S px 100 -0.040400 3 S px Vector 6 Occ=1.000000D+00 E=-6.175639D+00 MO Center= 2.2D-01, 3.1D-02, 3.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.523171 3 S px 56 0.475533 2 S px 90 0.279698 3 S px 53 0.254224 2 S px 100 0.043763 3 S px 63 0.039718 2 S px Vector 7 Occ=1.000000D+00 E=-6.174130D+00 MO Center= -1.6D+00, 3.1D-02, 3.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.465846 2 S py 58 0.448407 2 S pz 54 0.248403 2 S py 55 0.239104 2 S pz 94 -0.206985 3 S py 95 -0.199237 3 S pz 91 -0.110372 3 S py 92 -0.106241 3 S pz 64 0.038801 2 S py 65 0.037348 2 S pz Vector 8 Occ=1.000000D+00 E=-6.174129D+00 MO Center= 1.6D+00, 3.1D-02, 3.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.465849 3 S py 95 0.448407 3 S pz 91 0.248403 3 S py 92 0.239103 3 S pz 57 0.206991 2 S py 58 0.199238 2 S pz 54 0.110372 2 S py 55 0.106238 2 S pz 101 0.038786 3 S py 102 0.037334 3 S pz Vector 9 Occ=1.000000D+00 E=-6.174128D+00 MO Center= -1.6D+00, 3.1D-02, 3.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.467871 2 S pz 57 0.450355 2 S py 55 -0.249482 2 S pz 54 0.240142 2 S py 95 0.203330 3 S pz 94 -0.195721 3 S py 92 0.108423 3 S pz 91 -0.104365 3 S py 65 -0.038969 2 S pz 64 0.037510 2 S py Vector 10 Occ=1.000000D+00 E=-6.174127D+00 MO Center= 1.6D+00, 3.1D-02, 3.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.467875 3 S pz 94 0.450357 3 S py 92 -0.249483 3 S pz 91 0.240141 3 S py 58 -0.203339 2 S pz 57 0.195724 2 S py 55 -0.108424 2 S pz 54 0.104364 2 S py 102 -0.038955 3 S pz 101 0.037497 3 S py Vector 11 Occ=1.000000D+00 E=-4.218072D+00 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031021 1 Pt s 2 -0.899754 1 Pt s 1 0.304431 1 Pt s 4 0.304906 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466974D+00 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355307 1 Pt py 12 0.341938 1 Pt pz 8 0.330611 1 Pt py 9 0.318171 1 Pt pz 14 0.083638 1 Pt py 15 0.080490 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466488D+00 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355302 1 Pt pz 11 -0.341933 1 Pt py 9 0.330620 1 Pt pz 8 -0.318179 1 Pt py 15 0.083688 1 Pt pz 14 -0.080539 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.442274D+00 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489045 1 Pt px 7 0.457648 1 Pt px 13 0.124066 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.989167D-01 MO Center= -8.5D-05, 2.3D-02, 2.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460265 2 S s 88 0.460240 3 S s 50 -0.238193 2 S s 87 -0.238181 3 S s 52 0.210872 2 S s 89 0.210862 3 S s 49 -0.152613 2 S s 86 -0.152605 3 S s 3 -0.149214 1 Pt s 25 0.126281 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.753387D-01 MO Center= 1.3D-04, 3.0D-02, 2.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492801 2 S s 88 -0.492825 3 S s 50 -0.253401 2 S s 87 0.253414 3 S s 52 0.216823 2 S s 89 -0.216833 3 S s 49 -0.162498 2 S s 86 0.162506 3 S s 10 0.083050 1 Pt px 48 0.074616 2 S s Vector 17 Occ=1.000000D+00 E=-6.179725D-01 MO Center= -7.7D-06, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415921 1 Pt dxx 25 0.295388 1 Pt dxx 66 0.275944 2 S px 103 -0.275940 3 S px 22 -0.217124 1 Pt dyy 24 -0.217015 1 Pt dzz 51 -0.170869 2 S s 88 -0.170866 3 S s 3 -0.157878 1 Pt s 63 0.142911 2 S px Vector 18 Occ=1.000000D+00 E=-5.754572D-01 MO Center= 1.7D-05, -1.7D-02, -1.7D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228008 1 Pt dyz 29 0.591825 1 Pt dyz 35 0.174355 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.660679D-01 MO Center= -8.4D-07, -6.7D-03, -6.5D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.754619 1 Pt dxy 21 0.726216 1 Pt dxz 26 0.399334 1 Pt dxy 27 0.384303 1 Pt dxz 32 0.141775 1 Pt dxy 33 0.136439 1 Pt dxz 67 -0.104586 2 S py 104 0.104582 3 S py 68 -0.100650 2 S pz 105 0.100646 3 S pz Vector 20 Occ=1.000000D+00 E=-5.655968D-01 MO Center= 4.7D-06, -1.2D-02, -1.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756069 1 Pt dxz 20 0.727611 1 Pt dxy 27 -0.400114 1 Pt dxz 26 0.385054 1 Pt dxy 33 -0.142202 1 Pt dxz 32 0.136849 1 Pt dxy 68 0.106172 2 S pz 105 -0.106170 3 S pz 67 -0.102176 2 S py 104 0.102173 3 S py Vector 21 Occ=1.000000D+00 E=-5.461842D-01 MO Center= 1.2D-05, -1.6D-02, -1.6D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606353 1 Pt dyy 24 -0.606353 1 Pt dzz 28 0.298198 1 Pt dyy 30 -0.298198 1 Pt dzz 34 0.097781 1 Pt dyy 36 -0.097781 1 Pt dzz 23 -0.046520 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.104020D-01 MO Center= 7.8D-05, 1.9D-02, 1.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.426587 2 S px 103 0.426597 3 S px 63 0.207128 2 S px 100 0.207133 3 S px 69 0.181782 2 S px 106 0.181784 3 S px 10 0.170351 1 Pt px 56 -0.141721 2 S px 93 -0.141725 3 S px 13 -0.133582 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.043880D-01 MO Center= -2.2D-05, 1.5D-03, 1.4D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.461650 1 Pt s 3 0.459053 1 Pt s 19 0.454426 1 Pt dxx 2 -0.262507 1 Pt s 22 -0.206669 1 Pt dyy 24 -0.206904 1 Pt dzz 25 0.187262 1 Pt dxx 6 -0.184023 1 Pt s 28 -0.157389 1 Pt dyy 30 -0.157491 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.104029D-01 MO Center= 3.0D-05, 1.2D-02, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291016 2 S py 104 0.291017 3 S py 68 0.280051 2 S pz 105 0.280052 3 S pz 70 0.172031 2 S py 107 0.172032 3 S py 71 0.165549 2 S pz 108 0.165550 3 S pz 64 0.139503 2 S py 101 0.139503 3 S py Vector 25 Occ=0.000000D+00 E=-4.103924D-01 MO Center= 2.8D-05, 2.5D-02, 2.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291464 2 S pz 105 -0.291464 3 S pz 67 0.280482 2 S py 104 0.280483 3 S py 71 -0.172782 2 S pz 108 -0.172783 3 S pz 70 0.166272 2 S py 107 0.166273 3 S py 65 -0.139631 2 S pz 102 -0.139632 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672300D-01 MO Center= 1.9D-05, 2.5D-02, 2.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.414097 1 Pt dxy 21 0.398508 1 Pt dxz 67 0.286797 2 S py 104 -0.286797 3 S py 68 0.276000 2 S pz 105 -0.276000 3 S pz 26 0.193096 1 Pt dxy 27 0.185827 1 Pt dxz 70 0.184903 2 S py 107 -0.184903 3 S py Vector 27 Occ=0.000000D+00 E=-3.671602D-01 MO Center= 2.1D-05, 2.5D-02, 2.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.414150 1 Pt dxz 20 0.398559 1 Pt dxy 68 -0.287367 2 S pz 105 0.287368 3 S pz 67 0.276549 2 S py 104 -0.276550 3 S py 27 -0.193041 1 Pt dxz 26 0.185774 1 Pt dxy 71 -0.185274 2 S pz 108 0.185274 3 S pz Vector 28 Occ=0.000000D+00 E=-2.082904D-01 MO Center= 2.2D-05, -7.9D-02, -7.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.324161 1 Pt s 5 0.739152 1 Pt s 19 0.353939 1 Pt dxx 69 -0.353767 2 S px 106 0.353766 3 S px 66 -0.311417 2 S px 103 0.311417 3 S px 3 -0.308861 1 Pt s 52 -0.305125 2 S s 89 -0.305125 3 S s Vector 29 Occ=0.000000D+00 E=-1.751482D-01 MO Center= 1.4D-05, -1.8D-02, -1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.765505 1 Pt pz 17 0.736665 1 Pt py 15 -0.240794 1 Pt pz 14 0.231722 1 Pt py 12 0.200730 1 Pt pz 11 -0.193168 1 Pt py 71 0.162374 2 S pz 108 0.162373 3 S pz 70 -0.156257 2 S py 107 -0.156256 3 S py Vector 30 Occ=0.000000D+00 E=-1.748576D-01 MO Center= 1.5D-05, 7.8D-02, 7.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.762436 1 Pt py 18 0.733713 1 Pt pz 6 0.322882 1 Pt s 14 0.238807 1 Pt py 15 0.229810 1 Pt pz 11 -0.199161 1 Pt py 12 -0.191658 1 Pt pz 70 -0.161728 2 S py 107 -0.161727 3 S py 71 -0.155635 2 S pz Vector 31 Occ=0.000000D+00 E=-1.142397D-01 MO Center= -1.2D-05, -1.3D-02, -1.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.480336 2 S s 96 -1.480318 3 S s 16 0.476940 1 Pt px 52 -0.375754 2 S s 89 0.375757 3 S s 69 0.312365 2 S px 106 0.312358 3 S px 51 -0.243837 2 S s 88 0.243834 3 S s 50 0.093734 2 S s Vector 32 Occ=0.000000D+00 E=-1.062025D-01 MO Center= 4.3D-05, 1.3D-02, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.454185 2 S s 96 1.454200 3 S s 4 -0.766475 1 Pt s 31 -0.756565 1 Pt dxx 34 -0.554712 1 Pt dyy 36 -0.554715 1 Pt dzz 69 0.465123 2 S px 106 -0.465123 3 S px 3 0.440153 1 Pt s 28 -0.438007 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.668817D-02 MO Center= 4.3D-05, -1.4D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.807783 2 S py 98 0.807777 3 S py 62 0.781173 2 S pz 99 0.781168 3 S pz 6 -0.729202 1 Pt s 17 -0.560526 1 Pt py 18 -0.542031 1 Pt pz 60 0.500087 2 S px 97 -0.500159 3 S px 70 -0.244056 2 S py Vector 34 Occ=0.000000D+00 E=-6.639951D-02 MO Center= 2.5D-06, 5.3D-02, 5.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.864447 2 S pz 99 -0.864442 3 S pz 61 0.835474 2 S py 98 0.835469 3 S py 18 0.592968 1 Pt pz 17 -0.573124 1 Pt py 71 0.262082 2 S pz 108 0.262081 3 S pz 70 -0.253292 2 S py 107 -0.253292 3 S py Vector 35 Occ=0.000000D+00 E=-6.426274D-02 MO Center= -2.6D-05, 2.6D-01, 2.5D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.293384 2 S px 97 -1.293359 3 S px 6 -1.161164 1 Pt s 69 -0.424179 2 S px 106 0.424189 3 S px 59 0.314650 2 S s 96 0.314603 3 S s 61 -0.304091 2 S py 98 -0.304076 3 S py 62 -0.292710 2 S pz Vector 36 Occ=0.000000D+00 E=-5.574960D-02 MO Center= 7.5D-05, 2.9D-02, 2.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.845704 2 S py 98 -0.845721 3 S py 62 0.817826 2 S pz 99 -0.817842 3 S pz 70 -0.311763 2 S py 107 0.311770 3 S py 71 -0.301504 2 S pz 108 0.301511 3 S pz 60 -0.270175 2 S px 97 -0.270215 3 S px Vector 37 Occ=0.000000D+00 E=-5.551593D-02 MO Center= 3.4D-05, 3.2D-02, 3.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.855458 2 S pz 99 0.855463 3 S pz 61 0.827157 2 S py 98 -0.827162 3 S py 71 0.318401 2 S pz 108 -0.318403 3 S pz 70 -0.307851 2 S py 107 0.307853 3 S py 68 0.114975 2 S pz 105 -0.114975 3 S pz Vector 38 Occ=0.000000D+00 E=-4.906431D-02 MO Center= -1.4D-05, 1.1D-01, 1.0D-01, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.906404 2 S s 96 -1.906371 3 S s 60 1.761161 2 S px 97 1.761141 3 S px 16 1.563451 1 Pt px 78 -0.153233 2 S dxx 115 0.153233 3 S dxx 66 -0.145045 2 S px 103 -0.145043 3 S px 61 0.127086 2 S py Vector 39 Occ=0.000000D+00 E= 3.102057D-02 MO Center= -1.0D-05, -1.1D-01, -1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.201243 1 Pt px 59 4.658411 2 S s 96 -4.658249 3 S s 69 1.781473 2 S px 106 1.781439 3 S px 52 1.518067 2 S s 89 -1.518013 3 S s 60 0.924457 2 S px 97 0.924403 3 S px 78 -0.214838 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.670953D-02 MO Center= 1.0D-05, -1.4D-02, -1.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.836365 1 Pt dyz 29 -0.568797 1 Pt dyz 6 -0.497662 1 Pt s 23 -0.448660 1 Pt dyz 82 0.313385 2 S dyz 119 0.313382 3 S dyz 59 0.146825 2 S s 96 0.146809 3 S s 34 0.109116 1 Pt dyy 4 0.079965 1 Pt s Vector 41 Occ=0.000000D+00 E= 4.842609D-02 MO Center= 2.1D-05, -7.0D-02, -6.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.563694 1 Pt s 59 -6.101761 2 S s 96 -6.101773 3 S s 60 -3.275010 2 S px 97 3.275003 3 S px 4 -3.234384 1 Pt s 34 -2.983974 1 Pt dyy 36 -2.985693 1 Pt dzz 31 -2.700865 1 Pt dxx 25 -1.639441 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.050575D-02 MO Center= 1.0D-05, -1.4D-02, -1.4D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917657 1 Pt dyy 36 -0.917658 1 Pt dzz 28 -0.295105 1 Pt dyy 30 0.295105 1 Pt dzz 22 -0.227362 1 Pt dyy 24 0.227362 1 Pt dzz 81 0.160120 2 S dyy 83 -0.160120 2 S dzz 118 0.160118 3 S dyy 120 -0.160118 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.416819D-02 MO Center= 2.2D-05, 7.1D-04, 6.8D-04, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.491419 1 Pt dxz 32 1.435186 1 Pt dxy 71 -0.500833 2 S pz 108 0.500826 3 S pz 70 0.481950 2 S py 107 -0.481944 3 S py 27 0.423095 1 Pt dxz 26 -0.407142 1 Pt dxy 21 0.375701 1 Pt dxz 20 -0.361536 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.467127D-02 MO Center= 2.5D-05, 5.3D-02, 5.1D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.492268 1 Pt dxy 33 1.436004 1 Pt dxz 16 0.908392 1 Pt px 59 0.616341 2 S s 96 -0.616349 3 S s 70 0.498545 2 S py 107 -0.498543 3 S py 71 0.479751 2 S pz 108 -0.479749 3 S pz 26 -0.420671 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.233198D-01 MO Center= 6.8D-05, 4.4D-02, 4.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.068974 1 Pt s 52 -3.175049 2 S s 89 -3.175051 3 S s 69 -2.790191 2 S px 106 2.790216 3 S px 60 1.867575 2 S px 97 -1.867616 3 S px 31 1.559264 1 Pt dxx 4 -1.356328 1 Pt s 25 -0.882404 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399511D-01 MO Center= -1.1D-05, 2.3D-02, 2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.249219 2 S px 97 2.249200 3 S px 59 1.856366 2 S s 96 -1.856325 3 S s 69 -1.673439 2 S px 106 -1.673435 3 S px 16 1.250352 1 Pt px 52 -0.925340 2 S s 89 0.925286 3 S s 13 -0.758858 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.531284D-01 MO Center= -1.3D-05, 2.8D-02, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.292560 2 S pz 108 -1.292539 3 S pz 70 1.243084 2 S py 107 1.243064 3 S py 62 0.800716 2 S pz 99 0.800699 3 S pz 61 -0.770064 2 S py 98 -0.770049 3 S py 68 0.472247 2 S pz 105 0.472240 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532044D-01 MO Center= -2.3D-05, 1.1D-01, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.286924 2 S py 107 1.286893 3 S py 71 1.237656 2 S pz 108 1.237627 3 S pz 61 -0.801716 2 S py 98 -0.801691 3 S py 62 -0.771027 2 S pz 99 -0.771003 3 S pz 6 -0.483552 1 Pt s 67 -0.469491 2 S py Vector 49 Occ=0.000000D+00 E= 1.727434D-01 MO Center= -4.9D-05, 3.9D-02, 3.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.447323 1 Pt s 4 -4.627220 1 Pt s 31 -3.613314 1 Pt dxx 34 -2.296928 1 Pt dyy 36 -2.296828 1 Pt dzz 28 -2.204181 1 Pt dyy 30 -2.204195 1 Pt dzz 6 2.125993 1 Pt s 25 -2.053019 1 Pt dxx 69 1.609448 2 S px Vector 50 Occ=0.000000D+00 E= 1.769540D-01 MO Center= 4.8D-05, 3.5D-02, 3.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.464300 2 S pz 108 1.464323 3 S pz 70 1.401141 2 S py 107 -1.401163 3 S py 62 1.121516 2 S pz 99 -1.121523 3 S pz 61 -1.073148 2 S py 98 1.073155 3 S py 68 0.497811 2 S pz 105 -0.497821 3 S pz Vector 51 Occ=0.000000D+00 E= 1.770251D-01 MO Center= 5.7D-05, 6.1D-02, 5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.461642 2 S py 107 -1.461670 3 S py 71 1.398561 2 S pz 108 -1.398589 3 S pz 61 -1.118581 2 S py 98 1.118586 3 S py 62 -1.070299 2 S pz 99 1.070304 3 S pz 67 -0.496927 2 S py 104 0.496940 3 S py Vector 52 Occ=0.000000D+00 E= 1.985825D-01 MO Center= 7.1D-05, 6.5D-02, 6.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.464827 1 Pt px 59 2.125494 2 S s 96 -2.125506 3 S s 69 1.610638 2 S px 106 1.610654 3 S px 52 -1.117312 2 S s 89 1.117400 3 S s 78 0.664939 2 S dxx 115 -0.664960 3 S dxx 13 -0.522478 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.017426D-01 MO Center= -4.1D-05, 2.9D-02, 2.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.090713 2 S dyz 119 -1.090649 3 S dyz 76 0.238667 2 S dyz 113 -0.238653 3 S dyz 41 -0.157939 1 Pt fxyz 16 0.048925 1 Pt px 116 0.046673 3 S dxy 79 0.046230 2 S dxy 117 0.044919 3 S dxz 80 0.044491 2 S dxz Vector 54 Occ=0.000000D+00 E= 2.018694D-01 MO Center= -5.8D-06, 2.9D-02, 2.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.545464 2 S dyy 83 -0.545462 2 S dzz 118 -0.545446 3 S dyy 120 0.545450 3 S dzz 75 0.119391 2 S dyy 77 -0.119391 2 S dzz 112 -0.119388 3 S dyy 114 0.119388 3 S dzz 40 -0.077270 1 Pt fxyy 42 0.077270 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.020318D-01 MO Center= 8.4D-05, -2.2D-03, -2.1D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.980221 1 Pt s 17 0.784055 1 Pt py 18 0.755037 1 Pt pz 5 0.714663 1 Pt s 52 -0.710045 2 S s 89 -0.710079 3 S s 79 -0.686766 2 S dxy 116 0.686734 3 S dxy 80 -0.661355 2 S dxz 117 0.661326 3 S dxz Vector 56 Occ=0.000000D+00 E= 2.023195D-01 MO Center= 3.6D-05, 1.4D-02, 1.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.782561 1 Pt pz 17 0.753598 1 Pt py 80 0.698046 2 S dxz 117 -0.698029 3 S dxz 79 -0.672205 2 S dxy 116 0.672189 3 S dxy 15 0.621197 1 Pt pz 14 -0.598198 1 Pt py 12 -0.239265 1 Pt pz 11 0.230407 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.440067D-01 MO Center= 2.1D-05, 3.8D-02, 3.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.056640 2 S dyz 119 1.056640 3 S dyz 35 -0.901538 1 Pt dyz 76 0.238405 2 S dyz 113 0.238405 3 S dyz 29 0.222206 1 Pt dyz 23 0.155465 1 Pt dyz 79 0.066345 2 S dxy 116 -0.066345 3 S dxy 80 0.063850 2 S dxz Vector 58 Occ=0.000000D+00 E= 2.445937D-01 MO Center= 2.1D-05, 3.8D-02, 3.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.527301 2 S dyy 83 -0.527302 2 S dzz 118 0.527302 3 S dyy 120 -0.527302 3 S dzz 34 -0.458456 1 Pt dyy 36 0.458458 1 Pt dzz 75 0.119002 2 S dyy 77 -0.119002 2 S dzz 112 0.119002 3 S dyy 114 -0.119002 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.488361D-01 MO Center= 8.7D-05, -6.3D-02, -6.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.582320 1 Pt s 5 8.389218 1 Pt s 4 -7.555371 1 Pt s 34 -5.861468 1 Pt dyy 36 -5.861677 1 Pt dzz 59 -5.190105 2 S s 96 -5.189730 3 S s 31 -4.660538 1 Pt dxx 25 -3.630936 1 Pt dxx 52 3.646226 2 S s Vector 60 Occ=0.000000D+00 E= 3.569630D-01 MO Center= -6.9D-05, -1.0D-01, -9.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.775060 1 Pt px 52 7.727683 2 S s 89 -7.727121 3 S s 59 3.533554 2 S s 96 -3.534086 3 S s 69 2.709481 2 S px 106 2.709341 3 S px 51 -2.058835 2 S s 88 2.058679 3 S s 81 -1.326405 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.713840D-01 MO Center= 3.2D-05, -8.6D-03, -8.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.954118 1 Pt pz 14 1.880605 1 Pt py 12 0.817817 1 Pt pz 11 -0.787051 1 Pt py 18 0.688190 1 Pt pz 17 -0.662300 1 Pt py 39 0.477437 1 Pt fxxz 62 -0.475447 2 S pz 99 -0.475456 3 S pz 38 -0.459476 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.730048D-01 MO Center= 2.5D-05, -5.5D-02, -5.2D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.232636 1 Pt s 5 3.240883 1 Pt s 4 -2.736805 1 Pt s 34 -2.064093 1 Pt dyy 36 -2.063697 1 Pt dzz 14 -1.856764 1 Pt py 59 -1.801207 2 S s 96 -1.801067 3 S s 15 -1.786902 1 Pt pz 31 -1.587103 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.260235D-01 MO Center= 6.2D-06, 2.0D-04, 1.9D-04, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.067342 1 Pt dxz 32 1.989513 1 Pt dxy 71 -0.914494 2 S pz 108 0.914477 3 S pz 70 0.880064 2 S py 107 -0.880048 3 S py 80 -0.841199 2 S dxz 117 -0.841192 3 S dxz 79 0.809530 2 S dxy 116 0.809523 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.275764D-01 MO Center= 7.7D-06, 6.2D-02, 5.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.082550 1 Pt dxy 33 2.004149 1 Pt dxz 16 1.527883 1 Pt px 52 1.190453 2 S s 89 -1.190807 3 S s 70 0.897014 2 S py 107 -0.896993 3 S py 71 0.863244 2 S pz 108 -0.863224 3 S pz 79 0.833815 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.434572D-01 MO Center= 1.9D-05, 3.2D-02, 3.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.582899 1 Pt s 4 -3.688604 1 Pt s 31 -3.532182 1 Pt dxx 6 2.846662 1 Pt s 28 -1.690947 1 Pt dyy 30 -1.690938 1 Pt dzz 34 -1.337720 1 Pt dyy 36 -1.337818 1 Pt dzz 25 -1.208074 1 Pt dxx 69 -0.535295 2 S px Vector 66 Occ=0.000000D+00 E= 5.554809D-01 MO Center= 5.7D-05, -1.7D-02, -1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.983821 2 S s 89 -8.983822 3 S s 31 8.365881 1 Pt dxx 6 -3.720019 1 Pt s 5 3.618975 1 Pt s 69 -3.267590 2 S px 106 3.267617 3 S px 60 1.641681 2 S px 97 -1.641710 3 S px 51 1.620627 2 S s Vector 67 Occ=0.000000D+00 E= 7.264815D-01 MO Center= -5.5D-06, -7.4D-03, -7.1D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.504903 1 Pt px 52 3.248079 2 S s 89 -3.247950 3 S s 69 1.622133 2 S px 106 1.622084 3 S px 10 -1.326444 1 Pt px 16 1.317350 1 Pt px 51 -1.078466 2 S s 88 1.078449 3 S s 37 -0.843323 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.265918D-01 MO Center= 9.1D-06, -2.1D-02, -2.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.292549 1 Pt s 4 -23.629494 1 Pt s 6 15.050071 1 Pt s 25 -12.437597 1 Pt dxx 28 -12.065086 1 Pt dyy 30 -12.065091 1 Pt dzz 31 -9.528373 1 Pt dxx 34 -8.460375 1 Pt dyy 36 -8.460382 1 Pt dzz 3 4.601357 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.087854D+00 MO Center= 1.3D-05, -1.7D-02, -1.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892734 1 Pt dyz 23 -1.889137 1 Pt dyz 35 -1.392268 1 Pt dyz 28 0.061599 1 Pt dyy 30 -0.049366 1 Pt dzz 82 0.039814 2 S dyz 119 0.039815 3 S dyz 22 -0.037216 1 Pt dyy 24 0.035252 1 Pt dzz 36 0.030024 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104552D+00 MO Center= 1.3D-05, -1.6D-02, -1.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443201 1 Pt dyy 30 -1.443199 1 Pt dzz 22 -0.948663 1 Pt dyy 24 0.948663 1 Pt dzz 34 -0.690683 1 Pt dyy 36 0.690684 1 Pt dzz 29 -0.110722 1 Pt dyz 23 0.072781 1 Pt dyz 35 0.052989 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140329D+00 MO Center= 7.4D-05, -3.9D-02, -3.8D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.198631 2 S s 89 -5.198855 3 S s 16 3.189342 1 Pt px 81 -1.671125 2 S dyy 83 -1.671138 2 S dzz 118 1.671212 3 S dyy 120 1.671226 3 S dzz 78 -1.509967 2 S dxx 115 1.510040 3 S dxx 69 1.118257 2 S px Vector 72 Occ=0.000000D+00 E= 1.147774D+00 MO Center= 2.8D-05, -4.7D-03, -4.5D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.141098 1 Pt dxz 26 2.060478 1 Pt dxy 21 1.347265 1 Pt dxz 33 1.314198 1 Pt dxz 20 -1.296536 1 Pt dxy 32 -1.264714 1 Pt dxy 68 0.212646 2 S pz 105 -0.212658 3 S pz 65 -0.206006 2 S pz 102 0.206017 3 S pz Vector 73 Occ=0.000000D+00 E= 1.149234D+00 MO Center= 2.3D-05, 6.4D-02, 6.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -2.020089 2 S s 89 2.020159 3 S s 26 1.974814 1 Pt dxy 27 1.900450 1 Pt dxz 16 -1.518345 1 Pt px 32 -1.242187 1 Pt dxy 20 -1.235378 1 Pt dxy 33 -1.195411 1 Pt dxz 21 -1.188859 1 Pt dxz 81 0.593271 2 S dyy Vector 74 Occ=0.000000D+00 E= 1.160309D+00 MO Center= 1.1D-05, -1.4D-02, -1.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.772490 1 Pt fyyz 45 1.602048 1 Pt fyzz 38 -0.629792 1 Pt fxxy 39 -0.606134 1 Pt fxxz 5 0.384866 1 Pt s 46 -0.386638 1 Pt fzzz 52 0.333290 2 S s 89 0.332956 3 S s 43 -0.321855 1 Pt fyyy 6 0.317347 1 Pt s Vector 75 Occ=0.000000D+00 E= 1.160518D+00 MO Center= 6.7D-06, -1.9D-02, -1.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778782 1 Pt fyzz 44 -1.606938 1 Pt fyyz 39 0.609083 1 Pt fxxz 38 -0.586207 1 Pt fxxy 43 -0.395210 1 Pt fyyy 46 0.330213 1 Pt fzzz 65 -0.126344 2 S pz 68 0.126401 2 S pz 102 -0.126335 3 S pz 105 0.126392 3 S pz Vector 76 Occ=0.000000D+00 E= 1.165969D+00 MO Center= 9.0D-06, -4.3D-02, -4.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.829007 1 Pt fxyz 26 -0.255051 1 Pt dxy 27 -0.245460 1 Pt dxz 32 0.186294 1 Pt dxy 33 0.179288 1 Pt dxz 20 0.154731 1 Pt dxy 21 0.148913 1 Pt dxz 52 0.126371 2 S s 89 -0.126594 3 S s 16 0.115929 1 Pt px Vector 77 Occ=0.000000D+00 E= 1.175911D+00 MO Center= -3.7D-06, 1.9D-02, 1.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.443422 1 Pt fxxy 39 1.388989 1 Pt fxxz 5 -1.130367 1 Pt s 6 -0.974920 1 Pt s 52 -0.903267 2 S s 89 -0.903108 3 S s 4 0.869238 1 Pt s 31 0.647009 1 Pt dxx 46 -0.542693 1 Pt fzzz 43 -0.528654 1 Pt fyyy Vector 78 Occ=0.000000D+00 E= 1.176008D+00 MO Center= -3.4D-06, -8.7D-03, -8.4D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.462482 1 Pt fxxz 38 1.407332 1 Pt fxxy 43 -0.540030 1 Pt fyyy 46 0.527146 1 Pt fzzz 45 0.380194 1 Pt fyzz 65 0.314350 2 S pz 68 -0.315822 2 S pz 102 0.314339 3 S pz 105 -0.315812 3 S pz 64 -0.302496 2 S py Vector 79 Occ=0.000000D+00 E= 1.182867D+00 MO Center= 1.4D-05, -3.1D-02, -3.0D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.923247 1 Pt fxyy 42 -1.923247 1 Pt fxzz 41 -0.147554 1 Pt fxyz 27 0.139165 1 Pt dxz 26 -0.133934 1 Pt dxy 33 -0.111964 1 Pt dxz 32 0.107755 1 Pt dxy 21 -0.082374 1 Pt dxz 20 0.079278 1 Pt dxy 75 0.055199 2 S dyy Vector 80 Occ=0.000000D+00 E= 1.228234D+00 MO Center= -6.1D-05, -3.6D-02, -3.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.339270 1 Pt s 5 10.735844 1 Pt s 4 -7.789632 1 Pt s 52 6.516387 2 S s 89 6.516005 3 S s 25 -4.455469 1 Pt dxx 34 -4.002449 1 Pt dyy 36 -4.002554 1 Pt dzz 31 -3.765807 1 Pt dxx 28 -3.328782 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.334553D+00 MO Center= 6.7D-05, 3.1D-02, 3.0D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.907234 2 S s 89 -5.907428 3 S s 16 2.129949 1 Pt px 78 -1.999962 2 S dxx 115 2.000015 3 S dxx 81 -1.967033 2 S dyy 83 -1.967017 2 S dzz 118 1.967088 3 S dyy 120 1.967072 3 S dzz 50 -0.809150 2 S s Vector 82 Occ=0.000000D+00 E= 1.465006D+00 MO Center= 1.6D-04, 3.0D-02, 2.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993248 2 S pz 105 0.993310 3 S pz 67 0.956038 2 S py 104 -0.956097 3 S py 65 0.890939 2 S pz 102 -0.890995 3 S pz 64 -0.857562 2 S py 101 0.857616 3 S py 71 0.821096 2 S pz 108 -0.821139 3 S pz Vector 83 Occ=0.000000D+00 E= 1.465203D+00 MO Center= 1.7D-04, 2.5D-02, 2.4D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.992460 2 S py 104 -0.992528 3 S py 68 0.955280 2 S pz 105 -0.955345 3 S pz 64 -0.890087 2 S py 101 0.890148 3 S py 65 -0.856742 2 S pz 102 0.856801 3 S pz 70 -0.820184 2 S py 107 0.820231 3 S py Vector 84 Occ=0.000000D+00 E= 1.478237D+00 MO Center= -1.3D-04, 3.8D-02, 3.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.943607 2 S py 104 0.943538 3 S py 68 0.907997 2 S pz 105 0.907929 3 S pz 64 -0.845943 2 S py 101 -0.845881 3 S py 65 -0.814018 2 S pz 102 -0.813958 3 S pz 38 -0.723511 1 Pt fxxy 39 -0.696207 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478584D+00 MO Center= -1.2D-04, 2.6D-02, 2.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942796 2 S pz 105 -0.942733 3 S pz 67 0.907216 2 S py 104 0.907155 3 S py 65 0.845311 2 S pz 102 0.845255 3 S pz 64 -0.813410 2 S py 101 -0.813356 3 S py 39 0.727763 1 Pt fxxz 38 -0.700298 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.531272D+00 MO Center= -9.5D-06, -1.2D-02, -1.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.586242 1 Pt s 4 -11.444088 1 Pt s 31 -8.038846 1 Pt dxx 6 7.966249 1 Pt s 52 6.877490 2 S s 89 6.877410 3 S s 28 -6.392354 1 Pt dyy 30 -6.392372 1 Pt dzz 25 -3.888357 1 Pt dxx 34 -3.666150 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743366D+00 MO Center= 1.1D-04, 1.8D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.087885 2 S s 89 -3.087957 3 S s 16 1.495307 1 Pt px 69 1.410506 2 S px 106 1.410556 3 S px 66 -1.290493 2 S px 103 -1.290556 3 S px 81 -1.060517 2 S dyy 83 -1.060552 2 S dzz 118 1.060550 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825863D+00 MO Center= -6.5D-05, 2.3D-02, 2.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.810696 1 Pt s 4 -5.540070 1 Pt s 28 -3.749257 1 Pt dyy 30 -3.749352 1 Pt dzz 6 3.226310 1 Pt s 34 -1.965132 1 Pt dyy 36 -1.965117 1 Pt dzz 31 -1.853898 1 Pt dxx 25 -1.759069 1 Pt dxx 52 1.646036 2 S s Vector 89 Occ=0.000000D+00 E= 1.871007D+00 MO Center= 6.8D-06, 3.2D-02, 3.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.350574 2 S dyz 113 -1.350567 3 S dyz 82 -0.838345 2 S dyz 119 0.838339 3 S dyz 41 -0.358654 1 Pt fxyz 73 0.038468 2 S dxy 110 0.038469 3 S dxy 74 0.037021 2 S dxz 111 0.037022 3 S dxz 77 -0.026759 2 S dzz Vector 90 Occ=0.000000D+00 E= 1.871178D+00 MO Center= 7.6D-06, 3.2D-02, 3.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675181 2 S dyy 77 -0.675181 2 S dzz 112 -0.675178 3 S dyy 114 0.675178 3 S dzz 81 -0.419196 2 S dyy 83 0.419196 2 S dzz 118 0.419194 3 S dyy 120 -0.419194 3 S dzz 40 -0.183364 1 Pt fxyy 42 0.183364 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883689D+00 MO Center= 3.1D-05, 3.0D-02, 2.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356549 2 S dyz 113 1.356556 3 S dyz 82 -0.864307 2 S dyz 119 -0.864311 3 S dyz 35 0.234365 1 Pt dyz 29 -0.110080 1 Pt dyz 5 -0.036048 1 Pt s 23 0.034827 1 Pt dyz 75 0.026497 2 S dyy 112 0.026498 3 S dyy Vector 92 Occ=0.000000D+00 E= 1.883741D+00 MO Center= 3.1D-05, 3.0D-02, 2.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678274 2 S dyy 77 -0.678274 2 S dzz 112 0.678278 3 S dyy 114 -0.678278 3 S dzz 81 -0.432177 2 S dyy 83 0.432177 2 S dzz 118 -0.432179 3 S dyy 120 0.432179 3 S dzz 34 0.117302 1 Pt dyy 36 -0.117302 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.960142D+00 MO Center= 7.0D-05, 2.7D-02, 2.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940430 2 S dxz 111 0.940453 3 S dxz 73 0.905015 2 S dxy 110 -0.905037 3 S dxy 39 -0.806403 1 Pt fxxz 38 0.776035 1 Pt fxxy 80 0.668564 2 S dxz 117 -0.668581 3 S dxz 79 -0.643387 2 S dxy 116 0.643402 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.961686D+00 MO Center= 7.1D-05, 2.6D-02, 2.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.936792 2 S dxy 110 -0.936816 3 S dxy 74 0.901513 2 S dxz 111 -0.901536 3 S dxz 5 0.833363 1 Pt s 38 0.797618 1 Pt fxxy 39 0.767581 1 Pt fxxz 6 0.695339 1 Pt s 79 -0.668328 2 S dxy 116 0.668344 3 S dxy Vector 95 Occ=0.000000D+00 E= 2.025956D+00 MO Center= -3.0D-05, 3.0D-02, 2.8D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991064 2 S dxz 111 -0.991043 3 S dxz 73 0.953760 2 S dxy 110 0.953739 3 S dxy 80 0.824974 2 S dxz 117 0.824956 3 S dxz 79 -0.793922 2 S dxy 116 -0.793904 3 S dxy 33 0.617793 1 Pt dxz 32 -0.594539 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.026213D+00 MO Center= -3.2D-05, 2.8D-02, 2.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.989989 2 S dxy 110 0.989967 3 S dxy 74 0.952726 2 S dxz 111 0.952704 3 S dxz 79 -0.824517 2 S dxy 116 -0.824498 3 S dxy 80 -0.793482 2 S dxz 117 -0.793464 3 S dxz 32 -0.623383 1 Pt dxy 33 -0.599919 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173670D+00 MO Center= 1.3D-05, -1.7D-02, -1.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.278790 1 Pt pz 14 3.155496 1 Pt py 46 1.972321 1 Pt fzzz 44 1.958571 1 Pt fyyz 43 -1.898704 1 Pt fyyy 45 -1.883273 1 Pt fyzz 39 1.776467 1 Pt fxxz 38 -1.709666 1 Pt fxxy 12 0.666826 1 Pt pz 11 -0.641751 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.173695D+00 MO Center= 1.4D-05, -2.2D-02, -2.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.275112 1 Pt py 15 3.151957 1 Pt pz 43 -1.969648 1 Pt fyyy 45 -1.954973 1 Pt fyzz 46 -1.896169 1 Pt fzzz 44 -1.879700 1 Pt fyyz 38 -1.778657 1 Pt fxxy 39 -1.711773 1 Pt fxxz 11 -0.665961 1 Pt py 12 -0.640919 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.223907D+00 MO Center= 1.1D-05, 2.3D-02, 2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.981536 1 Pt px 52 1.471585 2 S s 89 -1.471581 3 S s 13 1.373559 1 Pt px 59 1.060719 2 S s 96 -1.060680 3 S s 51 -0.742716 2 S s 78 0.739079 2 S dxx 88 0.742692 3 S s 115 -0.739049 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.367268D+00 MO Center= 1.1D-05, 3.8D-03, 3.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.711826 1 Pt s 4 -4.378060 1 Pt s 28 -3.428443 1 Pt dyy 30 -3.428521 1 Pt dzz 52 -2.538701 2 S s 89 -2.538679 3 S s 66 -1.690893 2 S px 103 1.690848 3 S px 6 1.646653 1 Pt s 34 -1.482409 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.508848D+00 MO Center= 3.2D-05, -1.5D-02, -1.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.165799 1 Pt px 40 -3.992936 1 Pt fxyy 42 -3.993087 1 Pt fxzz 37 -2.966151 1 Pt fxxx 10 -1.811215 1 Pt px 16 -0.774278 1 Pt px 66 0.673345 2 S px 103 0.673371 3 S px 78 0.635575 2 S dxx 115 -0.635604 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.540380D+00 MO Center= 7.1D-06, -5.8D-03, -5.6D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.647138 1 Pt s 25 -6.331638 1 Pt dxx 28 -5.493886 1 Pt dyy 30 -5.493856 1 Pt dzz 3 -4.495385 1 Pt s 31 -3.347063 1 Pt dxx 6 2.217676 1 Pt s 34 -2.160491 1 Pt dyy 36 -2.160493 1 Pt dzz 52 1.304482 2 S s Vector 103 Occ=0.000000D+00 E= 3.604387D+00 MO Center= -1.5D-05, 3.0D-02, 2.9D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.940533 1 Pt s 6 5.900331 1 Pt s 51 5.536781 2 S s 88 5.536704 3 S s 52 5.254360 2 S s 89 5.254255 3 S s 4 -4.462055 1 Pt s 28 -2.714428 1 Pt dyy 30 -2.714441 1 Pt dzz 31 -2.574974 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619046D+00 MO Center= 5.3D-05, 2.8D-02, 2.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712523 2 S s 89 -5.712579 3 S s 51 5.417177 2 S s 88 -5.417261 3 S s 81 -2.585928 2 S dyy 83 -2.585907 2 S dzz 118 2.585960 3 S dyy 120 2.585939 3 S dzz 78 -2.487739 2 S dxx 115 2.487774 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198962D+01 MO Center= -7.3D-06, 3.1D-02, 3.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649408 2 S s 88 3.649368 3 S s 5 2.660492 1 Pt s 6 2.463528 1 Pt s 52 2.404868 2 S s 89 2.404828 3 S s 49 -2.251178 2 S s 86 -2.251152 3 S s 4 -1.852101 1 Pt s 72 -1.687653 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200746D+01 MO Center= 4.5D-05, 3.1D-02, 3.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629601 2 S s 88 -3.629643 3 S s 52 2.580299 2 S s 89 -2.580317 3 S s 49 -2.252234 2 S s 86 2.252260 3 S s 72 -1.708015 2 S dxx 75 -1.700539 2 S dyy 77 -1.700541 2 S dzz 109 1.708033 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313635D+01 MO Center= 1.4D-05, -1.9D-02, -1.8D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.032151 1 Pt s 3 -13.985157 1 Pt s 19 -11.334461 1 Pt dxx 22 -11.375624 1 Pt dyy 24 -11.375625 1 Pt dzz 2 -6.333272 1 Pt s 1 2.405431 1 Pt s 5 1.788547 1 Pt s 25 -0.841428 1 Pt dxx 6 -0.810800 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701120D+01 MO Center= -1.0D-04, 3.1D-02, 3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700361 2 S pz 95 -0.700324 3 S pz 57 0.673988 2 S py 94 0.673953 3 S py 55 0.617266 2 S pz 92 0.617233 3 S pz 54 -0.594022 2 S py 91 -0.593991 3 S py 65 0.479584 2 S pz 102 0.479559 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701126D+01 MO Center= -9.9D-05, 3.1D-02, 3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699755 2 S py 94 0.699719 3 S py 58 0.673405 2 S pz 95 0.673371 3 S pz 54 -0.616728 2 S py 91 -0.616697 3 S py 55 -0.593505 2 S pz 92 -0.593475 3 S pz 64 -0.479183 2 S py 101 -0.479159 3 S py Vector 110 Occ=0.000000D+00 E= 1.702067D+01 MO Center= 1.4D-04, 3.1D-02, 3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700875 2 S pz 95 0.700912 3 S pz 57 0.674482 2 S py 94 -0.674518 3 S py 55 0.617299 2 S pz 92 -0.617332 3 S pz 54 -0.594054 2 S py 91 0.594085 3 S py 65 0.481887 2 S pz 102 -0.481912 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702080D+01 MO Center= 1.4D-04, 3.2D-02, 3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700728 2 S py 94 -0.700764 3 S py 58 0.674341 2 S pz 95 -0.674375 3 S pz 54 -0.617163 2 S py 91 0.617195 3 S py 55 -0.593923 2 S pz 92 0.593953 3 S pz 64 -0.481816 2 S py 101 0.481840 3 S py Vector 112 Occ=0.000000D+00 E= 1.715279D+01 MO Center= 4.4D-05, 3.2D-02, 3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984203 2 S px 93 0.984214 3 S px 53 -0.857770 2 S px 90 -0.857780 3 S px 63 -0.721768 2 S px 100 -0.721775 3 S px 66 0.505294 2 S px 103 0.505297 3 S px 13 0.396495 1 Pt px 69 -0.273303 2 S px Vector 113 Occ=0.000000D+00 E= 1.736185D+01 MO Center= -6.2D-06, 2.9D-02, 2.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.000705 2 S px 93 -1.000694 3 S px 31 -0.895903 1 Pt dxx 52 0.864047 2 S s 89 0.864039 3 S s 53 -0.859146 2 S px 90 0.859137 3 S px 63 -0.805101 2 S px 100 0.805092 3 S px 66 0.768952 2 S px Vector 114 Occ=0.000000D+00 E= 4.935458D+01 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100901 1 Pt pz 11 2.984370 1 Pt py 9 2.351654 1 Pt pz 8 -2.263280 1 Pt py 44 2.015307 1 Pt fyyz 46 2.015262 1 Pt fzzz 39 2.001507 1 Pt fxxz 43 -1.939528 1 Pt fyyy 45 -1.939579 1 Pt fyzz 38 -1.926292 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935752D+01 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100490 1 Pt py 12 2.983975 1 Pt pz 8 -2.351681 1 Pt py 9 -2.263305 1 Pt pz 43 -2.016055 1 Pt fyyy 45 -2.016078 1 Pt fyzz 38 -2.001852 1 Pt fxxy 44 -1.940317 1 Pt fyyz 46 -1.940292 1 Pt fzzz 39 -1.926624 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027015D+01 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.120543 1 Pt px 13 3.340294 1 Pt px 7 -3.274294 1 Pt px 40 -3.157489 1 Pt fxyy 42 -3.157503 1 Pt fxzz 37 -3.049414 1 Pt fxxx 16 -0.439855 1 Pt px 59 -0.344404 2 S s 96 0.344395 3 S s 52 0.239410 2 S s Vector 117 Occ=0.000000D+00 E= 7.955778D+01 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389332 1 Pt s 2 -9.888204 1 Pt s 19 -9.581121 1 Pt dxx 22 -9.593415 1 Pt dyy 24 -9.593415 1 Pt dzz 3 -9.029669 1 Pt s 1 4.699928 1 Pt s 5 -1.057328 1 Pt s 6 -0.704948 1 Pt s 31 0.328820 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942344D+02 MO Center= -3.9D-05, 3.1D-02, 3.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378254 2 S s 85 1.378219 3 S s 49 -1.226941 2 S s 86 -1.226911 3 S s 47 -1.098527 2 S s 84 -1.098500 3 S s 51 0.832400 2 S s 88 0.832379 3 S s 5 0.610470 1 Pt s 50 0.610550 2 S s Vector 119 Occ=0.000000D+00 E= 1.942518D+02 MO Center= 7.7D-05, 3.1D-02, 3.0D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378373 2 S s 85 -1.378408 3 S s 49 -1.227768 2 S s 86 1.227799 3 S s 47 -1.098532 2 S s 84 1.098560 3 S s 51 0.827517 2 S s 88 -0.827538 3 S s 50 0.607884 2 S s 87 -0.607900 3 S s Vector 120 Occ=0.000000D+00 E= 2.982053D+02 MO Center= 1.3D-05, -1.9D-02, -1.8D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.689814 1 Pt s 2 -4.557554 1 Pt s 19 -3.883840 1 Pt dxx 22 -3.888051 1 Pt dyy 24 -3.888051 1 Pt dzz 3 -3.530626 1 Pt s 1 3.417344 1 Pt s 5 -0.514234 1 Pt s 6 -0.285673 1 Pt s 28 0.152511 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 9 10 7 8 5 6 overlap 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.931 0.931 0.985 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.989 0.993 0.996 0.929 0.928 0.992 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.979 0.997 0.981 0.993 0.996 0.993 0.992 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.996 1.000 0.999 0.995 0.981 0.989 0.988 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.997 0.996 0.909 0.940 0.876 0.927 0.938 0.983 0.998 0.996 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.994 0.998 0.997 0.995 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.993 0.999 0.992 0.966 0.971 1.000 0.997 0.936 0.971 0.968 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 0.999 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7591 (Exact = 3.7500) center of mass -------------- x = 0.00002800 y = -0.01221235 z = -0.01175251 moments of inertia (a.u.) ------------------ 0.834133696575 0.000105009722 0.000101055709 0.000105009722 1226.931247224175 -0.416759845931 0.000101055709 -0.416759845931 1226.963246396675 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000063 -0.000846 -0.000692 0.001602 1 0 1 0 0.010180 -0.725524 -0.517318 1.253022 1 0 0 1 0.009797 -0.698205 -0.497839 1.205841 2 2 0 0 -18.727844 -352.986356 -279.542311 613.800823 2 1 1 0 -0.000000 0.000016 0.000009 -0.000025 2 1 0 1 -0.000000 0.000015 0.000008 -0.000024 2 0 2 0 -32.666670 -19.175072 -13.626608 0.135010 2 0 1 1 0.010731 -0.059261 -0.059934 0.129927 2 0 0 2 -32.667494 -19.170522 -13.622006 0.125034 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000025 -0.035634 -0.034293 -0.000001 -0.000208 -0.000200 2 S -4.379608 0.059202 0.056973 0.000515 0.000104 0.000100 3 S 4.379679 0.059201 0.056972 -0.000513 0.000104 0.000100 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.03 | 0.70 | ---------------------------------------- | WALL | 0.04 | 0.78 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -915.43298669 -5.7D-04 0.00051 0.00027 0.02787 0.05781 108.1 ok NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 109.3 Time prior to 1st pass: 109.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4329871799 -1.08D+03 3.51D-05 4.38D-05 110.4 3.54D-05 1.64D-05 d= 0,ls=0.0,diis 2 -915.4329903640 -3.18D-06 7.02D-06 8.54D-08 111.3 1.06D-05 1.05D-07 d= 0,ls=0.0,diis 3 -915.4329906190 -2.55D-07 3.18D-06 9.26D-08 112.2 5.18D-06 1.15D-07 Total DFT energy = -915.432990619040 One electron energy = -1616.238340682041 Coulomb energy = 602.932978351081 Exchange-Corr. energy = -62.736978390259 Nuclear repulsion energy = 160.609350102180 Numeric. integr. density = 48.999999917091 Total iterative time = 3.1s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914947D+01 MO Center= 2.3D+00, 3.0D-02, 2.9D-02, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.653934 3 S s 84 0.410752 3 S s Vector 2 Occ=1.000000D+00 E=-8.914947D+01 MO Center= -2.3D+00, 3.0D-02, 2.9D-02, r^2= 1.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.653934 2 S s 47 0.410752 2 S s Vector 3 Occ=1.000000D+00 E=-8.228841D+00 MO Center= 2.0D+00, 3.0D-02, 2.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.567579 3 S s 86 0.503483 3 S s 85 -0.309055 3 S s 50 -0.157503 2 S s 49 -0.139749 2 S s 84 -0.115300 3 S s 48 0.085785 2 S s 47 0.032004 2 S s 88 0.026097 3 S s Vector 4 Occ=1.000000D+00 E=-8.228838D+00 MO Center= -2.0D+00, 3.0D-02, 2.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.567605 2 S s 49 0.503486 2 S s 48 -0.309056 2 S s 87 0.157596 3 S s 86 0.139761 3 S s 47 -0.115300 2 S s 85 -0.085787 3 S s 84 -0.032004 3 S s 51 0.026140 2 S s Vector 5 Occ=1.000000D+00 E=-6.195854D+00 MO Center= 2.2D+00, 3.0D-02, 2.9D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.504315 3 S pz 94 0.485306 3 S py 92 -0.270072 3 S pz 91 0.259893 3 S py 58 0.071654 2 S pz 57 -0.068952 2 S py 102 -0.042368 3 S pz 101 0.040772 3 S py 55 0.038374 2 S pz 54 -0.036927 2 S py Vector 6 Occ=1.000000D+00 E=-6.195852D+00 MO Center= -2.2D+00, 3.0D-02, 2.9D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.504316 2 S pz 57 0.485307 2 S py 55 -0.270072 2 S pz 54 0.259892 2 S py 95 -0.071658 3 S pz 94 0.068959 3 S py 65 -0.042364 2 S pz 64 0.040768 2 S py 92 -0.038373 3 S pz 91 0.036927 3 S py Vector 7 Occ=1.000000D+00 E=-6.195844D+00 MO Center= 2.2D+00, 3.0D-02, 2.9D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.503687 3 S py 95 0.484702 3 S pz 91 0.269736 3 S py 92 0.259569 3 S pz 57 -0.072146 2 S py 58 -0.069425 2 S pz 101 0.042315 3 S py 102 0.040720 3 S pz 54 -0.038638 2 S py 55 -0.037180 2 S pz Vector 8 Occ=1.000000D+00 E=-6.195841D+00 MO Center= -2.2D+00, 3.0D-02, 2.9D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.503688 2 S py 58 0.484702 2 S pz 54 0.269736 2 S py 55 0.259569 2 S pz 94 0.072151 3 S py 95 0.069432 3 S pz 64 0.042311 2 S py 65 0.040716 2 S pz 91 0.038636 3 S py 92 0.037181 3 S pz Vector 9 Occ=1.000000D+00 E=-6.182294D+00 MO Center= 6.0D-01, 3.0D-02, 2.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.559882 3 S px 56 -0.430467 2 S px 90 0.299784 3 S px 53 -0.230505 2 S px 100 0.047518 3 S px 63 -0.036679 2 S px Vector 10 Occ=1.000000D+00 E=-6.182286D+00 MO Center= -6.0D-01, 3.0D-02, 2.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.559975 2 S px 93 0.430588 3 S px 53 0.299775 2 S px 90 0.230494 3 S px 63 0.046981 2 S px 100 0.035981 3 S px Vector 11 Occ=1.000000D+00 E=-4.201320D+00 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032323 1 Pt s 2 -0.902033 1 Pt s 4 0.308789 1 Pt s 1 0.305197 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451386D+00 MO Center= 1.4D-05, -1.7D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489613 1 Pt px 7 0.457789 1 Pt px 13 0.122866 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.431153D+00 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355338 1 Pt py 12 0.341964 1 Pt pz 8 0.331135 1 Pt py 9 0.318673 1 Pt pz 14 0.086127 1 Pt py 15 0.082885 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430959D+00 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355322 1 Pt pz 11 -0.341949 1 Pt py 9 0.331127 1 Pt pz 8 -0.318665 1 Pt py 15 0.086146 1 Pt pz 14 -0.082904 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.768277D-01 MO Center= 1.9D-04, 2.5D-02, 2.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509627 2 S s 88 0.509669 3 S s 50 -0.256856 2 S s 87 -0.256877 3 S s 52 0.199957 2 S s 89 0.199972 3 S s 49 -0.156109 2 S s 86 -0.156122 3 S s 3 -0.120176 1 Pt s 25 0.091942 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.614072D-01 MO Center= -1.5D-04, 2.9D-02, 2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530261 2 S s 88 -0.530222 3 S s 50 -0.265784 2 S s 87 0.265764 3 S s 52 0.198653 2 S s 89 -0.198637 3 S s 49 -0.161680 2 S s 86 0.161668 3 S s 48 0.075074 2 S s 85 -0.075068 3 S s Vector 17 Occ=1.000000D+00 E=-6.366990D-01 MO Center= 2.4D-05, 1.4D-02, 1.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.367170 1 Pt dxx 66 0.308190 2 S px 103 -0.308192 3 S px 25 0.244035 1 Pt dxx 3 -0.223478 1 Pt s 22 -0.197884 1 Pt dyy 24 -0.197902 1 Pt dzz 63 0.153384 2 S px 100 -0.153385 3 S px 51 -0.147604 2 S s Vector 18 Occ=1.000000D+00 E=-6.038423D-01 MO Center= 3.2D-05, 3.9D-03, 3.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.568476 1 Pt dxy 21 0.547082 1 Pt dxz 26 0.296620 1 Pt dxy 27 0.285457 1 Pt dxz 67 -0.219073 2 S py 104 0.219077 3 S py 68 -0.210828 2 S pz 105 0.210832 3 S pz 64 -0.105896 2 S py 101 0.105898 3 S py Vector 19 Occ=1.000000D+00 E=-6.036549D-01 MO Center= 3.5D-05, 5.4D-03, 5.2D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.567615 1 Pt dxz 20 0.546253 1 Pt dxy 27 -0.296326 1 Pt dxz 26 0.285174 1 Pt dxy 68 0.220443 2 S pz 105 -0.220447 3 S pz 67 -0.212147 2 S py 104 0.212151 3 S py 65 0.106561 2 S pz 102 -0.106563 3 S pz Vector 20 Occ=1.000000D+00 E=-5.577702D-01 MO Center= 3.2D-05, 3.7D-02, 3.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.324277 2 S pz 105 -0.324280 3 S pz 67 0.312089 2 S py 104 0.312091 3 S py 65 -0.156296 2 S pz 102 -0.156297 3 S pz 64 0.150421 2 S py 101 0.150423 3 S py 71 -0.126871 2 S pz 108 -0.126872 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576870D-01 MO Center= 4.0D-05, 3.4D-02, 3.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325086 2 S py 104 0.325090 3 S py 68 0.312868 2 S pz 105 0.312871 3 S pz 64 0.156721 2 S py 101 0.156723 3 S py 65 0.150831 2 S pz 102 0.150833 3 S pz 70 0.127063 2 S py 107 0.127064 3 S py Vector 22 Occ=1.000000D+00 E=-5.413872D-01 MO Center= 2.1D-05, -2.6D-02, -2.5D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.603294 1 Pt dyy 24 -0.603294 1 Pt dzz 28 0.296273 1 Pt dyy 30 -0.296274 1 Pt dzz 34 0.099496 1 Pt dyy 36 -0.099496 1 Pt dzz 23 -0.046285 1 Pt dyz 68 0.030719 2 S pz 105 0.030728 3 S pz 67 -0.029564 2 S py Vector 23 Occ=1.000000D+00 E=-5.372452D-01 MO Center= 2.8D-05, 3.6D-02, 3.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.441547 2 S px 103 0.441549 3 S px 63 0.207886 2 S px 100 0.207887 3 S px 69 0.164504 2 S px 106 0.164504 3 S px 16 -0.155917 1 Pt px 10 0.149300 1 Pt px 56 -0.143600 2 S px 93 -0.143601 3 S px Vector 24 Occ=1.000000D+00 E=-4.933161D-01 MO Center= -2.1D-05, 8.6D-03, 8.3D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.654686 1 Pt dxz 20 0.630018 1 Pt dxy 27 -0.322375 1 Pt dxz 26 0.310228 1 Pt dxy 68 -0.249782 2 S pz 105 0.249774 3 S pz 67 0.240370 2 S py 104 -0.240363 3 S py 65 -0.122677 2 S pz 102 0.122674 3 S pz Vector 25 Occ=1.000000D+00 E=-4.932144D-01 MO Center= -2.2D-05, -3.4D-03, -3.3D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.653709 1 Pt dxy 21 0.629078 1 Pt dxz 26 0.322006 1 Pt dxy 27 0.309873 1 Pt dxz 67 0.248048 2 S py 104 -0.248039 3 S py 68 0.238702 2 S pz 105 -0.238693 3 S pz 64 0.121854 2 S py 101 -0.121850 3 S py Vector 26 Occ=1.000000D+00 E=-4.885285D-01 MO Center= 8.3D-07, -1.6D-02, -1.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500975 1 Pt s 19 -0.501187 1 Pt dxx 3 -0.392772 1 Pt s 25 -0.248547 1 Pt dxx 22 0.235064 1 Pt dyy 24 0.235236 1 Pt dzz 2 0.230672 1 Pt s 6 0.201651 1 Pt s 28 0.138167 1 Pt dyy 30 0.138252 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.156479D-01 MO Center= 1.6D-05, -1.9D-02, -1.8D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170541 1 Pt dyz 29 0.599485 1 Pt dyz 35 0.265220 1 Pt dyz 82 0.026635 2 S dyz 119 0.026635 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.245340D-01 MO Center= 2.4D-05, -5.3D-02, -5.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.118649 1 Pt s 5 0.695216 1 Pt s 3 -0.354667 1 Pt s 19 0.334612 1 Pt dxx 69 -0.333998 2 S px 106 0.333997 3 S px 66 -0.314391 2 S px 103 0.314390 3 S px 52 -0.243119 2 S s 89 -0.243120 3 S s Vector 29 Occ=0.000000D+00 E=-1.804026D-01 MO Center= 1.7D-05, -1.7D-02, -1.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743486 1 Pt pz 17 0.715445 1 Pt py 15 -0.232166 1 Pt pz 14 0.223410 1 Pt py 12 0.198401 1 Pt pz 11 -0.190918 1 Pt py 80 -0.117961 2 S dxz 117 0.117961 3 S dxz 71 0.113749 2 S pz 79 0.113512 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.801483D-01 MO Center= 1.8D-05, 5.3D-02, 5.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.742064 1 Pt py 18 0.714075 1 Pt pz 6 0.250910 1 Pt s 14 0.230747 1 Pt py 15 0.222044 1 Pt pz 11 -0.197419 1 Pt py 12 -0.189973 1 Pt pz 79 0.116447 2 S dxy 116 -0.116447 3 S dxy 70 -0.114087 2 S py Vector 31 Occ=0.000000D+00 E=-1.205607D-01 MO Center= 1.0D-04, -1.3D-02, -1.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.498251 2 S s 96 -1.498312 3 S s 16 0.526808 1 Pt px 69 0.308775 2 S px 106 0.308795 3 S px 51 -0.297688 2 S s 88 0.297693 3 S s 52 -0.266199 2 S s 89 0.266209 3 S s 50 0.099522 2 S s Vector 32 Occ=0.000000D+00 E=-1.117003D-01 MO Center= -6.2D-05, 1.7D-02, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.486693 2 S s 96 1.486641 3 S s 31 -0.734508 1 Pt dxx 4 -0.643748 1 Pt s 34 -0.485305 1 Pt dyy 36 -0.485300 1 Pt dzz 69 0.482717 2 S px 106 -0.482705 3 S px 6 -0.413301 1 Pt s 3 0.398698 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.100807D-02 MO Center= 1.5D-04, -2.4D-02, -2.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.810652 2 S py 98 0.810681 3 S py 62 0.779841 2 S pz 99 0.779868 3 S pz 17 -0.593418 1 Pt py 18 -0.570865 1 Pt pz 6 -0.469201 1 Pt s 60 0.228895 2 S px 97 -0.228982 3 S px 70 -0.197137 2 S py Vector 34 Occ=0.000000D+00 E=-7.090173D-02 MO Center= 1.4D-04, 5.0D-02, 4.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.822429 2 S pz 99 -0.822461 3 S pz 61 0.791185 2 S py 98 0.791215 3 S py 18 0.597849 1 Pt pz 17 -0.575135 1 Pt py 71 0.201153 2 S pz 108 0.201161 3 S pz 70 -0.193512 2 S py 107 -0.193520 3 S py Vector 35 Occ=0.000000D+00 E=-6.426907D-02 MO Center= 1.2D-04, 1.4D-01, 1.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.375391 1 Pt s 60 -1.368661 2 S px 97 1.368707 3 S px 59 -0.426458 2 S s 96 -0.426501 3 S s 69 0.399466 2 S px 106 -0.399464 3 S px 52 0.310687 2 S s 89 0.310687 3 S s 66 0.151238 2 S px Vector 36 Occ=0.000000D+00 E=-6.240600D-02 MO Center= -7.9D-05, 5.4D-02, 5.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.791975 2 S py 98 -0.791946 3 S py 62 0.761417 2 S pz 99 -0.761389 3 S pz 70 -0.225438 2 S py 107 0.225430 3 S py 71 -0.216738 2 S pz 108 0.216730 3 S pz 16 -0.124650 1 Pt px 60 -0.121657 2 S px Vector 37 Occ=0.000000D+00 E=-6.234142D-02 MO Center= -9.8D-05, 3.1D-02, 3.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.793524 2 S pz 99 0.793487 3 S pz 61 0.762907 2 S py 98 -0.762873 3 S py 71 0.227087 2 S pz 108 -0.227077 3 S pz 70 -0.218326 2 S py 107 0.218316 3 S py 68 0.114241 2 S pz 105 -0.114239 3 S pz Vector 38 Occ=0.000000D+00 E=-5.341155D-02 MO Center= -1.1D-04, 7.9D-02, 7.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.984084 2 S s 96 -1.984046 3 S s 16 1.816941 1 Pt px 60 1.737809 2 S px 97 1.737748 3 S px 52 0.221748 2 S s 89 -0.221765 3 S s 78 -0.203384 2 S dxx 115 0.203385 3 S dxx 69 0.188495 2 S px Vector 39 Occ=0.000000D+00 E= 2.311615D-02 MO Center= 6.1D-07, -1.1D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.605593 1 Pt px 59 4.197882 2 S s 96 -4.197800 3 S s 69 1.709405 2 S px 106 1.709383 3 S px 52 1.409189 2 S s 89 -1.409148 3 S s 60 0.661731 2 S px 97 0.661708 3 S px 78 -0.255119 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.083417D-02 MO Center= 2.5D-05, -3.1D-03, -3.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.791091 1 Pt dyy 36 -0.791089 1 Pt dzz 81 0.274037 2 S dyy 83 -0.274037 2 S dzz 118 0.274040 3 S dyy 120 -0.274040 3 S dzz 28 -0.262905 1 Pt dyy 30 0.262907 1 Pt dzz 22 -0.206325 1 Pt dyy 24 0.206325 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.736302D-02 MO Center= 2.7D-05, -1.8D-03, -1.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.544060 1 Pt dyz 82 0.574441 2 S dyz 119 0.574450 3 S dyz 29 -0.557449 1 Pt dyz 23 -0.437872 1 Pt dyz 76 0.136792 2 S dyz 113 0.136795 3 S dyz 6 -0.099251 1 Pt s 34 0.045280 1 Pt dyy 59 0.028649 2 S s Vector 42 Occ=0.000000D+00 E= 4.665301D-02 MO Center= 1.1D-05, -7.9D-02, -7.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.417595 1 Pt s 59 -5.952190 2 S s 96 -5.952139 3 S s 4 -3.392975 1 Pt s 60 -3.187809 2 S px 97 3.187790 3 S px 34 -3.050787 1 Pt dyy 36 -3.051092 1 Pt dzz 31 -2.716224 1 Pt dxx 25 -1.724129 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.890069D-02 MO Center= 3.2D-05, 5.4D-03, 5.2D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347981 1 Pt dxz 32 1.297241 1 Pt dxy 71 -0.478914 2 S pz 108 0.478913 3 S pz 70 0.460887 2 S py 107 -0.460886 3 S py 27 0.397203 1 Pt dxz 80 0.391278 2 S dxz 117 0.391287 3 S dxz 26 -0.382252 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.955651D-02 MO Center= 3.8D-05, 5.4D-02, 5.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.345972 1 Pt dxy 33 1.295307 1 Pt dxz 16 1.050658 1 Pt px 59 0.683835 2 S s 96 -0.684160 3 S s 70 0.474279 2 S py 107 -0.474278 3 S py 71 0.456423 2 S pz 108 -0.456427 3 S pz 26 -0.394035 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.137538D-01 MO Center= 5.1D-05, 3.1D-02, 3.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.542624 2 S dyy 83 -0.542622 2 S dzz 118 -0.542631 3 S dyy 120 0.542633 3 S dzz 75 0.124642 2 S dyy 77 -0.124641 2 S dzz 112 -0.124644 3 S dyy 114 0.124644 3 S dzz 40 -0.064756 1 Pt fxyy 42 0.064756 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.138204D-01 MO Center= 4.6D-05, 3.1D-02, 3.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.085326 2 S dyz 119 -1.085342 3 S dyz 76 0.249318 2 S dyz 113 -0.249322 3 S dyz 41 -0.125227 1 Pt fxyz 79 0.043104 2 S dxy 116 0.043107 3 S dxy 80 0.041483 2 S dxz 117 0.041486 3 S dxz Vector 47 Occ=0.000000D+00 E= 1.143345D-01 MO Center= 1.9D-04, 2.7D-02, 2.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.401943 1 Pt s 52 -3.269614 2 S s 89 -3.269665 3 S s 69 -2.607350 2 S px 106 2.607427 3 S px 60 1.982683 2 S px 97 -1.982848 3 S px 6 -1.510181 1 Pt s 4 -1.471484 1 Pt s 31 1.416142 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271767D-01 MO Center= -1.5D-04, 1.7D-02, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.673363 2 S s 96 -2.673281 3 S s 16 2.415662 1 Pt px 60 2.326004 2 S px 97 2.325868 3 S px 69 -1.165545 2 S px 106 -1.165374 3 S px 52 -0.813481 2 S s 89 0.813245 3 S s 13 -0.775299 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.314684D-01 MO Center= 5.3D-05, 3.1D-02, 3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.269914 2 S pz 108 -1.269928 3 S pz 70 1.221831 2 S py 107 1.221859 3 S py 62 0.866247 2 S pz 99 0.866257 3 S pz 61 -0.833442 2 S py 98 -0.833470 3 S py 68 0.423978 2 S pz 105 0.423982 3 S pz Vector 50 Occ=0.000000D+00 E= 1.314915D-01 MO Center= 5.2D-05, 1.2D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.260725 2 S py 107 1.260735 3 S py 71 1.212997 2 S pz 108 1.213007 3 S pz 61 -0.865196 2 S py 98 -0.865201 3 S py 62 -0.832442 2 S pz 99 -0.832447 3 S pz 67 -0.420188 2 S py 104 -0.420191 3 S py Vector 51 Occ=0.000000D+00 E= 1.572358D-01 MO Center= -1.7D-05, 3.0D-02, 2.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.457673 2 S pz 108 1.457668 3 S pz 70 1.403095 2 S py 107 -1.403083 3 S py 62 1.150977 2 S pz 99 -1.150958 3 S pz 61 -1.107878 2 S py 98 1.107862 3 S py 68 0.459219 2 S pz 105 -0.459218 3 S pz Vector 52 Occ=0.000000D+00 E= 1.573436D-01 MO Center= -2.1D-05, 5.7D-02, 5.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.455267 2 S py 107 -1.455256 3 S py 71 1.400777 2 S pz 108 -1.400769 3 S pz 61 -1.147810 2 S py 98 1.147796 3 S py 62 -1.104833 2 S pz 99 1.104821 3 S pz 67 -0.458303 2 S py 104 0.458298 3 S py Vector 53 Occ=0.000000D+00 E= 1.638419D-01 MO Center= 7.1D-05, 4.3D-02, 4.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.911476 1 Pt s 4 -3.594083 1 Pt s 31 -3.071392 1 Pt dxx 28 -1.722718 1 Pt dyy 30 -1.721526 1 Pt dzz 34 -1.646157 1 Pt dyy 36 -1.649884 1 Pt dzz 69 1.625470 2 S px 106 -1.625489 3 S px 59 1.570016 2 S s Vector 54 Occ=0.000000D+00 E= 1.686700D-01 MO Center= 1.4D-06, -8.1D-02, -7.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.723698 1 Pt pz 17 0.696444 1 Pt py 80 0.636571 2 S dxz 117 -0.636571 3 S dxz 79 -0.612598 2 S dxy 116 0.612598 3 S dxy 15 0.435000 1 Pt pz 14 -0.418619 1 Pt py 71 0.364285 2 S pz 108 0.364242 3 S pz Vector 55 Occ=0.000000D+00 E= 1.702431D-01 MO Center= 9.3D-06, -7.1D-02, -6.8D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.235212 1 Pt s 4 -2.034996 1 Pt s 31 -1.400150 1 Pt dxx 6 1.194557 1 Pt s 52 -1.093862 2 S s 89 -1.093869 3 S s 34 -1.043908 1 Pt dyy 36 -1.031745 1 Pt dzz 28 -0.965512 1 Pt dyy 30 -0.969245 1 Pt dzz Vector 56 Occ=0.000000D+00 E= 1.767437D-01 MO Center= -2.1D-05, 1.2D-01, 1.1D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.619596 1 Pt dyy 36 -0.619611 1 Pt dzz 81 -0.441123 2 S dyy 83 0.441128 2 S dzz 118 -0.441111 3 S dyy 120 0.441116 3 S dzz 18 -0.280779 1 Pt pz 17 0.270224 1 Pt py 80 0.258404 2 S dxz 117 -0.258404 3 S dxz Vector 57 Occ=0.000000D+00 E= 1.792564D-01 MO Center= -2.1D-05, 1.0D-01, 9.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.312744 1 Pt dyz 82 -0.891978 2 S dyz 119 -0.891954 3 S dyz 29 -0.387159 1 Pt dyz 5 0.338259 1 Pt s 6 0.287304 1 Pt s 23 -0.261679 1 Pt dyz 4 -0.221404 1 Pt s 17 0.221697 1 Pt py 18 0.213362 1 Pt pz Vector 58 Occ=0.000000D+00 E= 1.829841D-01 MO Center= -2.2D-05, 6.9D-02, 6.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.502440 1 Pt px 59 2.000407 2 S s 96 -2.000368 3 S s 69 1.948529 2 S px 106 1.948487 3 S px 52 -0.879477 2 S s 89 0.879505 3 S s 78 0.559520 2 S dxx 115 -0.559515 3 S dxx 66 -0.530575 2 S px Vector 59 Occ=0.000000D+00 E= 3.457489D-01 MO Center= 2.9D-04, -1.1D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.829408 1 Pt px 52 7.660860 2 S s 89 -7.662322 3 S s 59 3.555078 2 S s 96 -3.552783 3 S s 69 2.769708 2 S px 106 2.770133 3 S px 51 -2.058872 2 S s 88 2.059343 3 S s 81 -1.294143 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.478872D-01 MO Center= -2.7D-04, -5.8D-02, -5.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.218733 1 Pt s 5 8.882632 1 Pt s 4 -7.946853 1 Pt s 34 -6.093967 1 Pt dyy 36 -6.094057 1 Pt dzz 59 -5.291336 2 S s 96 -5.292860 3 S s 31 -4.958010 1 Pt dxx 25 -3.814131 1 Pt dxx 52 3.700058 2 S s Vector 61 Occ=0.000000D+00 E= 3.763119D-01 MO Center= 4.2D-05, -9.5D-03, -9.1D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.019771 1 Pt pz 14 1.943796 1 Pt py 12 0.843043 1 Pt pz 11 -0.811332 1 Pt py 18 0.733007 1 Pt pz 17 -0.705435 1 Pt py 62 -0.473437 2 S pz 99 -0.473462 3 S pz 39 0.461314 1 Pt fxxz 61 0.455628 2 S py Vector 62 Occ=0.000000D+00 E= 3.771315D-01 MO Center= 3.0D-05, -7.4D-02, -7.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.757439 1 Pt s 5 2.960359 1 Pt s 4 -2.331704 1 Pt s 14 -1.947693 1 Pt py 15 -1.874435 1 Pt pz 34 -1.684950 1 Pt dyy 36 -1.684761 1 Pt dzz 59 -1.403698 2 S s 96 -1.403596 3 S s 31 -1.232267 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.010985D-01 MO Center= -1.4D-05, -2.5D-03, -2.4D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.153036 1 Pt dxz 32 2.071968 1 Pt dxy 71 -0.946193 2 S pz 108 0.946166 3 S pz 70 0.910567 2 S py 107 -0.910539 3 S py 80 -0.812251 2 S dxz 117 -0.812235 3 S dxz 79 0.781668 2 S dxy 116 0.781650 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.029569D-01 MO Center= -2.8D-06, 7.6D-02, 7.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.160750 1 Pt dxy 33 2.079391 1 Pt dxz 16 1.783936 1 Pt px 52 1.406860 2 S s 89 -1.407202 3 S s 70 0.923447 2 S py 107 -0.923423 3 S py 71 0.888678 2 S pz 108 -0.888652 3 S pz 79 0.801876 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.210754D-01 MO Center= 1.7D-05, 5.9D-02, 5.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.820930 1 Pt s 4 -3.687334 1 Pt s 31 -2.967512 1 Pt dxx 6 2.798966 1 Pt s 28 -1.676444 1 Pt dyy 30 -1.676430 1 Pt dzz 34 -1.377145 1 Pt dyy 36 -1.377233 1 Pt dzz 25 -1.224252 1 Pt dxx 69 -0.797015 2 S px Vector 66 Occ=0.000000D+00 E= 5.442041D-01 MO Center= 4.5D-05, -2.3D-02, -2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.916044 2 S s 89 -8.916041 3 S s 31 8.592225 1 Pt dxx 6 -3.785648 1 Pt s 69 -3.248309 2 S px 106 3.248330 3 S px 5 3.060683 1 Pt s 60 1.628244 2 S px 97 -1.628271 3 S px 51 1.586351 2 S s Vector 67 Occ=0.000000D+00 E= 7.126684D-01 MO Center= -3.5D-06, -7.2D-03, -6.9D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.545316 1 Pt px 52 3.086945 2 S s 89 -3.086833 3 S s 69 1.583808 2 S px 106 1.583765 3 S px 10 -1.348947 1 Pt px 16 1.173375 1 Pt px 51 -1.043908 2 S s 88 1.043893 3 S s 37 -0.833600 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.237010D-01 MO Center= 1.2D-05, -1.8D-02, -1.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.856002 1 Pt s 4 -23.264324 1 Pt s 6 14.523683 1 Pt s 25 -12.285259 1 Pt dxx 28 -11.908139 1 Pt dyy 30 -11.908131 1 Pt dzz 31 -9.314354 1 Pt dxx 34 -8.285836 1 Pt dyy 36 -8.285851 1 Pt dzz 3 4.516545 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107187D+00 MO Center= 1.5D-05, -1.6D-02, -1.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442814 1 Pt dyy 30 -1.442813 1 Pt dzz 22 -0.948684 1 Pt dyy 24 0.948684 1 Pt dzz 34 -0.689849 1 Pt dyy 36 0.689850 1 Pt dzz 29 -0.110695 1 Pt dyz 23 0.072785 1 Pt dyz 35 0.052926 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.126788D+00 MO Center= 1.4D-05, -1.6D-02, -1.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873104 1 Pt dyz 23 -1.914234 1 Pt dyz 35 -1.364393 1 Pt dyz 28 0.064067 1 Pt dyy 30 -0.046148 1 Pt dzz 22 -0.037873 1 Pt dyy 24 0.035559 1 Pt dzz 82 0.034483 2 S dyz 119 0.034483 3 S dyz 36 0.033061 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.129536D+00 MO Center= 7.5D-05, -2.5D-02, -2.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.819998 2 S s 89 -5.820251 3 S s 16 3.542938 1 Pt px 81 -1.853370 2 S dyy 83 -1.853365 2 S dzz 118 1.853462 3 S dyy 120 1.853457 3 S dzz 78 -1.693216 2 S dxx 115 1.693295 3 S dxx 69 1.239213 2 S px Vector 72 Occ=0.000000D+00 E= 1.143809D+00 MO Center= 3.5D-05, -1.1D-03, -1.1D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.119191 1 Pt dxz 26 2.039392 1 Pt dxy 21 1.330702 1 Pt dxz 33 1.306817 1 Pt dxz 20 -1.280594 1 Pt dxy 32 -1.257608 1 Pt dxy 68 0.254325 2 S pz 105 -0.254344 3 S pz 67 -0.244749 2 S py 104 0.244767 3 S py Vector 73 Occ=0.000000D+00 E= 1.145168D+00 MO Center= 3.1D-05, 4.0D-02, 3.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.051338 1 Pt dxy 27 1.974094 1 Pt dxz 52 -1.471308 2 S s 89 1.471326 3 S s 20 -1.282593 1 Pt dxy 32 -1.288053 1 Pt dxy 21 -1.234297 1 Pt dxz 33 -1.239551 1 Pt dxz 16 -1.152546 1 Pt px 59 -0.430401 2 S s Vector 74 Occ=0.000000D+00 E= 1.165004D+00 MO Center= -1.2D-05, 4.0D-02, 3.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.596113 1 Pt s 38 -1.514204 1 Pt fxxy 39 -1.457237 1 Pt fxxz 6 1.304464 1 Pt s 4 -1.171489 1 Pt s 52 1.080472 2 S s 89 1.080296 3 S s 31 -0.790793 1 Pt dxx 28 -0.539550 1 Pt dyy 30 -0.542052 1 Pt dzz Vector 75 Occ=0.000000D+00 E= 1.165324D+00 MO Center= -1.0D-05, -3.3D-03, -3.2D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.525638 1 Pt fxxz 38 1.468240 1 Pt fxxy 43 -0.406878 1 Pt fyyy 46 0.408363 1 Pt fzzz 68 -0.403941 2 S pz 105 -0.403929 3 S pz 65 0.387048 2 S pz 67 0.388744 2 S py 102 0.387035 3 S pz 104 0.388732 3 S py Vector 76 Occ=0.000000D+00 E= 1.173534D+00 MO Center= 1.4D-05, -3.0D-02, -2.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.922166 1 Pt fxyy 42 -1.922167 1 Pt fxzz 27 0.149019 1 Pt dxz 41 -0.147472 1 Pt fxyz 26 -0.143417 1 Pt dxy 33 -0.116174 1 Pt dxz 32 0.111807 1 Pt dxy 21 -0.088802 1 Pt dxz 20 0.085464 1 Pt dxy 75 0.058213 2 S dyy Vector 77 Occ=0.000000D+00 E= 1.192170D+00 MO Center= 1.4D-05, -2.6D-02, -2.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.847209 1 Pt fxyz 76 0.119584 2 S dyz 113 -0.119582 3 S dyz 26 -0.106012 1 Pt dxy 27 -0.102025 1 Pt dxz 32 0.089451 1 Pt dxy 33 0.086087 1 Pt dxz 42 -0.077067 1 Pt fxzz 40 0.070515 1 Pt fxyy 20 0.061661 1 Pt dxy Vector 78 Occ=0.000000D+00 E= 1.206935D+00 MO Center= 1.4D-05, 1.2D-03, 1.1D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.301406 1 Pt s 6 3.153516 1 Pt s 4 -2.335300 1 Pt s 52 1.841846 2 S s 89 1.841836 3 S s 44 1.712926 1 Pt fyyz 45 1.529368 1 Pt fyzz 25 -1.285614 1 Pt dxx 31 -1.169525 1 Pt dxx 34 -1.148168 1 Pt dyy Vector 79 Occ=0.000000D+00 E= 1.207140D+00 MO Center= 1.4D-05, -1.7D-02, -1.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778000 1 Pt fyzz 44 -1.589196 1 Pt fyyz 43 -0.549990 1 Pt fyyy 46 0.485387 1 Pt fzzz 39 0.259046 1 Pt fxxz 38 -0.249292 1 Pt fxxy 68 0.081271 2 S pz 105 0.081270 3 S pz 67 -0.078210 2 S py 104 -0.078209 3 S py Vector 80 Occ=0.000000D+00 E= 1.210685D+00 MO Center= -4.9D-05, -6.3D-02, -6.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.990378 1 Pt s 6 11.629452 1 Pt s 4 -8.461524 1 Pt s 52 6.575805 2 S s 89 6.575478 3 S s 25 -4.742554 1 Pt dxx 34 -4.206363 1 Pt dyy 36 -4.206532 1 Pt dzz 31 -4.124697 1 Pt dxx 28 -3.728468 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320749D+00 MO Center= 5.3D-05, 2.8D-02, 2.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.713468 2 S s 89 -5.713616 3 S s 16 2.017072 1 Pt px 78 -1.910693 2 S dxx 115 1.910729 3 S dxx 81 -1.895887 2 S dyy 83 -1.895877 2 S dzz 118 1.895923 3 S dyy 120 1.895913 3 S dzz 50 -0.771165 2 S s Vector 82 Occ=0.000000D+00 E= 1.416192D+00 MO Center= 2.5D-04, 2.8D-02, 2.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993346 2 S pz 105 0.993447 3 S pz 67 0.955978 2 S py 104 -0.956075 3 S py 65 0.881095 2 S pz 102 -0.881185 3 S pz 64 -0.847950 2 S py 101 0.848036 3 S py 71 0.841680 2 S pz 108 -0.841752 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416424D+00 MO Center= 2.5D-04, 2.4D-02, 2.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.992489 2 S py 104 -0.992594 3 S py 68 0.955153 2 S pz 105 -0.955254 3 S pz 64 -0.880225 2 S py 101 0.880317 3 S py 65 -0.847112 2 S pz 102 0.847201 3 S pz 70 -0.840656 2 S py 107 0.840730 3 S py Vector 84 Occ=0.000000D+00 E= 1.435995D+00 MO Center= -2.1D-04, 3.1D-02, 2.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.925220 2 S py 104 -0.925108 3 S py 68 -0.890385 2 S pz 105 -0.890278 3 S pz 38 0.843929 1 Pt fxxy 64 0.819125 2 S py 101 0.819027 3 S py 39 0.812155 1 Pt fxxz 65 0.788285 2 S pz 102 0.788190 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436252D+00 MO Center= -2.1D-04, 2.3D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924284 2 S pz 105 0.924176 3 S pz 67 -0.889485 2 S py 104 -0.889381 3 S py 39 -0.847172 1 Pt fxxz 38 0.815276 1 Pt fxxy 65 -0.818294 2 S pz 102 -0.818199 3 S pz 64 0.787486 2 S py 101 0.787394 3 S py Vector 86 Occ=0.000000D+00 E= 1.528406D+00 MO Center= -7.8D-06, -6.3D-03, -6.0D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.437109 1 Pt s 4 -11.328455 1 Pt s 31 -8.029133 1 Pt dxx 6 7.773472 1 Pt s 52 6.782391 2 S s 89 6.782309 3 S s 28 -6.345077 1 Pt dyy 30 -6.345088 1 Pt dzz 25 -3.851884 1 Pt dxx 34 -3.602443 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.725041D+00 MO Center= 1.1D-04, 1.7D-02, 1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.992682 2 S s 89 -2.992763 3 S s 16 1.458744 1 Pt px 69 1.411310 2 S px 106 1.411362 3 S px 66 -1.279098 2 S px 103 -1.279164 3 S px 81 -1.020991 2 S dyy 83 -1.021037 2 S dzz 118 1.021025 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807617D+00 MO Center= -6.7D-05, 2.2D-02, 2.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.679434 1 Pt s 4 -5.499896 1 Pt s 28 -3.713293 1 Pt dyy 30 -3.713365 1 Pt dzz 6 3.077954 1 Pt s 34 -1.915777 1 Pt dyy 36 -1.915774 1 Pt dzz 31 -1.849664 1 Pt dxx 25 -1.707643 1 Pt dxx 52 1.567221 2 S s Vector 89 Occ=0.000000D+00 E= 1.817151D+00 MO Center= 3.7D-04, 3.1D-02, 3.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.673971 2 S dyy 77 -0.673971 2 S dzz 112 -0.674074 3 S dyy 114 0.674074 3 S dzz 81 -0.423121 2 S dyy 83 0.423121 2 S dzz 118 0.423187 3 S dyy 120 -0.423187 3 S dzz 40 -0.193813 1 Pt fxyy 42 0.193813 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817260D+00 MO Center= 3.7D-04, 3.1D-02, 3.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.347664 2 S dyz 113 -1.347873 3 S dyz 82 -0.846189 2 S dyz 119 0.846324 3 S dyz 41 -0.397178 1 Pt fxyz 73 0.036369 2 S dxy 110 0.036373 3 S dxy 74 0.035002 2 S dxz 111 0.035006 3 S dxz 77 -0.026619 2 S dzz Vector 91 Occ=0.000000D+00 E= 1.829838D+00 MO Center= -3.3D-04, 2.9D-02, 2.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677290 2 S dyy 77 -0.677290 2 S dzz 112 0.677187 3 S dyy 114 -0.677187 3 S dzz 81 -0.436272 2 S dyy 83 0.436272 2 S dzz 118 -0.436207 3 S dyy 120 0.436208 3 S dzz 34 0.121676 1 Pt dyy 36 -0.121676 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829843D+00 MO Center= -3.4D-04, 2.9D-02, 2.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354559 2 S dyz 113 1.354351 3 S dyz 82 -0.872556 2 S dyz 119 -0.872425 3 S dyz 35 0.243966 1 Pt dyz 29 -0.120145 1 Pt dyz 23 0.040311 1 Pt dyz 5 -0.038688 1 Pt s 73 0.026437 2 S dxy 110 -0.026432 3 S dxy Vector 93 Occ=0.000000D+00 E= 1.933692D+00 MO Center= 1.2D-04, 2.6D-02, 2.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941566 2 S dxz 111 0.941610 3 S dxz 73 0.906110 2 S dxy 110 -0.906153 3 S dxy 39 -0.781821 1 Pt fxxz 38 0.752381 1 Pt fxxy 80 0.675502 2 S dxz 117 -0.675538 3 S dxz 79 -0.650065 2 S dxy 116 0.650099 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.935063D+00 MO Center= 1.2D-04, 2.5D-02, 2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.938420 2 S dxy 110 -0.938464 3 S dxy 74 0.903082 2 S dxz 111 -0.903125 3 S dxz 5 0.832868 1 Pt s 38 0.774369 1 Pt fxxy 39 0.745209 1 Pt fxxz 79 -0.675295 2 S dxy 116 0.675331 3 S dxy 6 0.664486 1 Pt s Vector 95 Occ=0.000000D+00 E= 1.998605D+00 MO Center= -7.8D-05, 2.9D-02, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990280 2 S dxz 111 -0.990239 3 S dxz 73 0.952988 2 S dxy 110 0.952948 3 S dxy 80 0.828534 2 S dxz 117 0.828502 3 S dxz 79 -0.797332 2 S dxy 116 -0.797302 3 S dxy 33 0.627475 1 Pt dxz 32 -0.603845 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998889D+00 MO Center= -7.9D-05, 2.8D-02, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.989261 2 S dxy 110 0.989219 3 S dxy 74 0.952007 2 S dxz 111 0.951967 3 S dxz 79 -0.828058 2 S dxy 116 -0.828026 3 S dxy 80 -0.796875 2 S dxz 117 -0.796844 3 S dxz 32 -0.632649 1 Pt dxy 33 -0.608824 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190293D+00 MO Center= 1.4D-05, -1.5D-02, -1.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.276118 1 Pt pz 14 3.153431 1 Pt py 44 1.985800 1 Pt fyyz 46 1.970681 1 Pt fzzz 45 -1.913246 1 Pt fyzz 43 -1.896276 1 Pt fyyy 39 1.771490 1 Pt fxxz 38 -1.705150 1 Pt fxxy 12 0.663693 1 Pt pz 11 -0.638838 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190384D+00 MO Center= 1.7D-05, -2.1D-02, -2.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.269600 1 Pt py 15 3.147159 1 Pt pz 45 -1.981061 1 Pt fyzz 43 -1.966432 1 Pt fyyy 44 -1.908628 1 Pt fyyz 46 -1.892208 1 Pt fzzz 38 -1.772846 1 Pt fxxy 39 -1.706455 1 Pt fxxz 11 -0.662122 1 Pt py 12 -0.637326 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203600D+00 MO Center= 2.7D-05, 2.2D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926696 1 Pt px 13 1.429826 1 Pt px 52 1.327093 2 S s 89 -1.327116 3 S s 59 1.051407 2 S s 96 -1.051379 3 S s 51 -0.801849 2 S s 78 0.800128 2 S dxx 88 0.801841 3 S s 115 -0.800118 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352096D+00 MO Center= -3.5D-06, 5.3D-03, 5.1D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.475566 1 Pt s 4 -4.573332 1 Pt s 28 -3.351757 1 Pt dyy 30 -3.351827 1 Pt dzz 52 -2.467670 2 S s 89 -2.467644 3 S s 6 1.740982 1 Pt s 66 -1.724860 2 S px 103 1.724822 3 S px 34 -1.484655 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506757D+00 MO Center= 3.6D-05, -1.4D-02, -1.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.135811 1 Pt px 40 -3.986581 1 Pt fxyy 42 -3.986709 1 Pt fxzz 37 -2.961905 1 Pt fxxx 10 -1.801142 1 Pt px 16 -0.807816 1 Pt px 66 0.662725 2 S px 103 0.662752 3 S px 78 0.645368 2 S dxx 115 -0.645395 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.546953D+00 MO Center= -5.0D-09, -4.7D-03, -4.5D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.908390 1 Pt s 25 -6.322357 1 Pt dxx 28 -5.570188 1 Pt dyy 30 -5.570162 1 Pt dzz 3 -4.511533 1 Pt s 31 -3.284397 1 Pt dxx 6 2.200472 1 Pt s 34 -2.178358 1 Pt dyy 36 -2.178360 1 Pt dzz 52 1.177421 2 S s Vector 103 Occ=0.000000D+00 E= 3.569256D+00 MO Center= 2.4D-04, 2.9D-02, 2.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.009571 1 Pt s 6 5.943917 1 Pt s 51 5.529181 2 S s 88 5.529707 3 S s 52 5.315223 2 S s 89 5.315768 3 S s 4 -4.480345 1 Pt s 28 -2.741851 1 Pt dyy 30 -2.741861 1 Pt dzz 31 -2.619040 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585245D+00 MO Center= -2.0D-04, 2.7D-02, 2.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.760255 2 S s 89 -5.759726 3 S s 51 5.410325 2 S s 88 -5.409791 3 S s 81 -2.602483 2 S dyy 83 -2.602465 2 S dzz 118 2.602241 3 S dyy 120 2.602224 3 S dzz 78 -2.491329 2 S dxx 115 2.491082 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196111D+01 MO Center= 3.1D-04, 3.0D-02, 2.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646435 2 S s 88 3.646886 3 S s 5 2.661088 1 Pt s 6 2.464942 1 Pt s 52 2.408404 2 S s 89 2.408718 3 S s 49 -2.251562 2 S s 86 -2.251842 3 S s 4 -1.853175 1 Pt s 72 -1.687573 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197892D+01 MO Center= -2.7D-04, 3.0D-02, 2.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627377 2 S s 88 -3.626925 3 S s 52 2.582462 2 S s 89 -2.582157 3 S s 49 -2.252905 2 S s 86 2.252625 3 S s 72 -1.708137 2 S dxx 109 1.707927 3 S dxx 75 -1.698839 2 S dyy 77 -1.698841 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314653D+01 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.032258 1 Pt s 3 -13.985620 1 Pt s 19 -11.333223 1 Pt dxx 22 -11.375562 1 Pt dyy 24 -11.375563 1 Pt dzz 2 -6.332353 1 Pt s 1 2.405060 1 Pt s 5 1.785059 1 Pt s 25 -0.841210 1 Pt dxx 6 -0.809074 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698271D+01 MO Center= 5.9D-04, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700379 2 S pz 95 -0.700552 3 S pz 57 0.673981 2 S py 94 0.674148 3 S py 55 0.617115 2 S pz 92 0.617267 3 S pz 54 -0.593855 2 S py 91 -0.594002 3 S py 65 0.478952 2 S pz 102 0.479070 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698278D+01 MO Center= 5.9D-04, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699843 2 S py 94 0.700015 3 S py 58 0.673466 2 S pz 95 0.673632 3 S pz 54 -0.616640 2 S py 91 -0.616792 3 S py 55 -0.593399 2 S pz 92 -0.593545 3 S pz 64 -0.478597 2 S py 101 -0.478715 3 S py Vector 110 Occ=0.000000D+00 E= 1.699215D+01 MO Center= -5.5D-04, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701093 2 S pz 95 0.700920 3 S pz 57 0.674684 2 S py 94 -0.674517 3 S py 55 0.617326 2 S pz 92 -0.617173 3 S pz 54 -0.594072 2 S py 91 0.593925 3 S py 65 0.481385 2 S pz 102 -0.481267 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699229D+01 MO Center= -5.5D-04, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700913 2 S py 94 -0.700741 3 S py 58 0.674511 2 S pz 95 -0.674346 3 S pz 54 -0.617162 2 S py 91 0.617011 3 S py 55 -0.593915 2 S pz 92 0.593769 3 S pz 64 -0.481286 2 S py 101 0.481169 3 S py Vector 112 Occ=0.000000D+00 E= 1.714357D+01 MO Center= 6.5D-05, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984152 2 S px 93 0.984172 3 S px 53 -0.857710 2 S px 90 -0.857727 3 S px 63 -0.721250 2 S px 100 -0.721265 3 S px 66 0.504861 2 S px 103 0.504873 3 S px 13 0.396143 1 Pt px 69 -0.273744 2 S px Vector 113 Occ=0.000000D+00 E= 1.735266D+01 MO Center= -2.8D-05, 2.8D-02, 2.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.000806 2 S px 93 -1.000786 3 S px 31 -0.897426 1 Pt dxx 52 0.864619 2 S s 89 0.864615 3 S s 53 -0.859217 2 S px 90 0.859199 3 S px 63 -0.804685 2 S px 100 0.804669 3 S px 66 0.768354 2 S px Vector 114 Occ=0.000000D+00 E= 4.932320D+01 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100939 1 Pt pz 11 2.984500 1 Pt py 9 2.351665 1 Pt pz 8 -2.263362 1 Pt py 44 2.014956 1 Pt fyyz 46 2.014954 1 Pt fzzz 39 2.001302 1 Pt fxxz 43 -1.939294 1 Pt fyyy 45 -1.939296 1 Pt fyzz 38 -1.926154 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932566D+01 MO Center= 1.5D-05, -1.6D-02, -1.6D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100582 1 Pt py 12 2.984157 1 Pt pz 8 -2.351689 1 Pt py 9 -2.263384 1 Pt pz 43 -2.015644 1 Pt fyyy 45 -2.015627 1 Pt fyzz 38 -2.001602 1 Pt fxxy 44 -1.939939 1 Pt fyyz 46 -1.939959 1 Pt fzzz 39 -1.926443 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027084D+01 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.120848 1 Pt px 13 3.339248 1 Pt px 7 -3.274282 1 Pt px 40 -3.157110 1 Pt fxyy 42 -3.157122 1 Pt fxzz 37 -3.049235 1 Pt fxxx 16 -0.440470 1 Pt px 59 -0.344399 2 S s 96 0.344393 3 S s 52 0.238944 2 S s Vector 117 Occ=0.000000D+00 E= 7.954115D+01 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389834 1 Pt s 2 -9.888129 1 Pt s 19 -9.581340 1 Pt dxx 22 -9.593631 1 Pt dyy 24 -9.593631 1 Pt dzz 3 -9.029935 1 Pt s 1 4.699736 1 Pt s 5 -1.056993 1 Pt s 6 -0.704288 1 Pt s 31 0.328785 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942236D+02 MO Center= 3.8D-04, 3.0D-02, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378117 2 S s 85 1.378332 3 S s 49 -1.226818 2 S s 86 -1.227010 3 S s 47 -1.098435 2 S s 84 -1.098607 3 S s 51 0.832280 2 S s 88 0.832410 3 S s 5 0.610531 1 Pt s 50 0.610478 2 S s Vector 119 Occ=0.000000D+00 E= 1.942408D+02 MO Center= -3.4D-04, 3.0D-02, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378486 2 S s 85 -1.378270 3 S s 49 -1.227862 2 S s 86 1.227670 3 S s 47 -1.098639 2 S s 84 1.098468 3 S s 51 0.827560 2 S s 88 -0.827430 3 S s 50 0.607936 2 S s 87 -0.607841 3 S s Vector 120 Occ=0.000000D+00 E= 2.981045D+02 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.692582 1 Pt s 2 -4.558465 1 Pt s 19 -3.884704 1 Pt dxx 22 -3.888917 1 Pt dyy 24 -3.888917 1 Pt dzz 3 -3.531422 1 Pt s 1 3.417779 1 Pt s 5 -0.514259 1 Pt s 6 -0.285523 1 Pt s 28 0.152509 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913767D+01 MO Center= 2.3D+00, 3.0D-02, 2.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.653910 3 S s 84 0.410800 3 S s Vector 2 Occ=1.000000D+00 E=-8.913767D+01 MO Center= -2.3D+00, 3.0D-02, 2.9D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.653910 2 S s 47 0.410800 2 S s Vector 3 Occ=1.000000D+00 E=-8.218172D+00 MO Center= 1.8D+00, 3.0D-02, 2.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.558960 3 S s 86 0.492575 3 S s 85 -0.303078 3 S s 50 -0.192410 2 S s 49 -0.169591 2 S s 84 -0.113086 3 S s 48 0.104351 2 S s 47 0.038936 2 S s 88 0.025497 3 S s Vector 4 Occ=1.000000D+00 E=-8.218169D+00 MO Center= -1.8D+00, 3.0D-02, 2.9D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.558994 2 S s 49 0.492580 2 S s 48 -0.303079 2 S s 87 0.192508 3 S s 86 0.169603 3 S s 47 -0.113086 2 S s 85 -0.104352 3 S s 84 -0.038936 3 S s 51 0.025547 2 S s Vector 5 Occ=1.000000D+00 E=-6.175650D+00 MO Center= 5.5D-01, 3.0D-02, 2.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.556136 3 S px 56 -0.436393 2 S px 90 0.297388 3 S px 53 -0.233372 2 S px 100 0.047142 3 S px 63 -0.037133 2 S px Vector 6 Occ=1.000000D+00 E=-6.175642D+00 MO Center= -5.5D-01, 3.0D-02, 2.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.556237 2 S px 93 0.436521 3 S px 53 0.297380 2 S px 90 0.233362 3 S px 63 0.046573 2 S px 100 0.036408 3 S px Vector 7 Occ=1.000000D+00 E=-6.174134D+00 MO Center= 2.2D+00, 3.0D-02, 2.9D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.501744 3 S py 95 0.482950 3 S pz 91 0.267545 3 S py 92 0.257523 3 S pz 57 -0.090403 2 S py 58 -0.087022 2 S pz 54 -0.048208 2 S py 55 -0.046405 2 S pz 101 0.041785 3 S py 102 0.040220 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174132D+00 MO Center= 2.2D+00, 3.0D-02, 2.9D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.502058 3 S pz 94 0.483270 3 S py 92 -0.267711 3 S pz 91 0.257693 3 S py 58 0.090504 2 S pz 57 -0.087022 2 S py 55 0.048261 2 S pz 54 -0.046404 2 S py 102 -0.041812 3 S pz 101 0.040247 3 S py Vector 9 Occ=1.000000D+00 E=-6.174132D+00 MO Center= -2.2D+00, 3.0D-02, 2.9D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.501751 2 S py 58 0.482944 2 S pz 54 0.267548 2 S py 55 0.257519 2 S pz 94 0.090364 3 S py 95 0.087072 3 S pz 91 0.048183 3 S py 92 0.046427 3 S pz 64 0.041780 2 S py 65 0.040214 2 S pz Vector 10 Occ=1.000000D+00 E=-6.174130D+00 MO Center= -2.2D+00, 3.0D-02, 2.9D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.502066 2 S pz 57 0.483264 2 S py 55 -0.267715 2 S pz 54 0.257689 2 S py 95 -0.090467 3 S pz 94 0.087074 3 S py 92 -0.048237 3 S pz 91 0.046428 3 S py 65 -0.041806 2 S pz 64 0.040240 2 S py Vector 11 Occ=1.000000D+00 E=-4.217954D+00 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031019 1 Pt s 2 -0.899754 1 Pt s 1 0.304431 1 Pt s 4 0.304905 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466831D+00 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355306 1 Pt py 12 0.341937 1 Pt pz 8 0.330611 1 Pt py 9 0.318171 1 Pt pz 14 0.083642 1 Pt py 15 0.080494 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466410D+00 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355302 1 Pt pz 11 -0.341933 1 Pt py 9 0.330619 1 Pt pz 8 -0.318179 1 Pt py 15 0.083685 1 Pt pz 14 -0.080537 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.442136D+00 MO Center= 1.4D-05, -1.7D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489055 1 Pt px 7 0.457653 1 Pt px 13 0.124062 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.987657D-01 MO Center= 8.8D-05, 2.2D-02, 2.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460349 2 S s 88 0.460366 3 S s 50 -0.238228 2 S s 87 -0.238237 3 S s 52 0.210835 2 S s 89 0.210842 3 S s 49 -0.152641 2 S s 86 -0.152646 3 S s 3 -0.148913 1 Pt s 25 0.126015 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.752777D-01 MO Center= -4.8D-05, 2.9D-02, 2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492824 2 S s 88 -0.492810 3 S s 50 -0.253410 2 S s 87 0.253403 3 S s 52 0.216810 2 S s 89 -0.216803 3 S s 49 -0.162510 2 S s 86 0.162505 3 S s 10 0.082914 1 Pt px 48 0.074621 2 S s Vector 17 Occ=1.000000D+00 E=-6.178218D-01 MO Center= 1.9D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415907 1 Pt dxx 25 0.295274 1 Pt dxx 66 0.276022 2 S px 103 -0.276024 3 S px 22 -0.217104 1 Pt dyy 24 -0.217010 1 Pt dzz 51 -0.170666 2 S s 88 -0.170665 3 S s 3 -0.157947 1 Pt s 63 0.142915 2 S px Vector 18 Occ=1.000000D+00 E=-5.753487D-01 MO Center= 1.8D-05, -1.5D-02, -1.5D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228024 1 Pt dyz 29 0.591833 1 Pt dyz 35 0.174388 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.658366D-01 MO Center= 6.0D-06, -5.4D-03, -5.2D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.754965 1 Pt dxy 21 0.726548 1 Pt dxz 26 0.399469 1 Pt dxy 27 0.384433 1 Pt dxz 32 0.141949 1 Pt dxy 33 0.136606 1 Pt dxz 67 -0.104713 2 S py 104 0.104711 3 S py 68 -0.100772 2 S pz 105 0.100770 3 S pz Vector 20 Occ=1.000000D+00 E=-5.654294D-01 MO Center= 1.2D-05, -9.9D-03, -9.5D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756222 1 Pt dxz 20 0.727757 1 Pt dxy 27 -0.400143 1 Pt dxz 26 0.385082 1 Pt dxy 33 -0.142319 1 Pt dxz 32 0.136962 1 Pt dxy 68 0.106101 2 S pz 105 -0.106100 3 S pz 67 -0.102107 2 S py 104 0.102107 3 S py Vector 21 Occ=1.000000D+00 E=-5.460756D-01 MO Center= 1.4D-05, -1.4D-02, -1.4D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606365 1 Pt dyy 24 -0.606365 1 Pt dzz 28 0.298203 1 Pt dyy 30 -0.298203 1 Pt dzz 34 0.097800 1 Pt dyy 36 -0.097800 1 Pt dzz 23 -0.046521 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.104012D-01 MO Center= 1.3D-04, 1.9D-02, 1.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.426832 2 S px 103 0.426849 3 S px 63 0.207229 2 S px 100 0.207238 3 S px 69 0.181818 2 S px 106 0.181824 3 S px 10 0.170270 1 Pt px 56 -0.141797 2 S px 93 -0.141804 3 S px 16 -0.134417 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.043053D-01 MO Center= -9.6D-05, 2.3D-03, 2.2D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.461346 1 Pt s 3 0.458987 1 Pt s 19 0.454643 1 Pt dxx 2 -0.262448 1 Pt s 22 -0.206785 1 Pt dyy 24 -0.206989 1 Pt dzz 25 0.187278 1 Pt dxx 6 -0.183655 1 Pt s 28 -0.157522 1 Pt dyy 30 -0.157610 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103450D-01 MO Center= 8.0D-05, 1.2D-02, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291084 2 S py 104 0.291092 3 S py 68 0.280120 2 S pz 105 0.280128 3 S pz 70 0.172171 2 S py 107 0.172176 3 S py 71 0.165686 2 S pz 108 0.165691 3 S pz 64 0.139535 2 S py 101 0.139539 3 S py Vector 25 Occ=0.000000D+00 E=-4.103313D-01 MO Center= 7.8D-05, 2.4D-02, 2.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291471 2 S pz 105 -0.291480 3 S pz 67 0.280493 2 S py 104 0.280501 3 S py 71 -0.172827 2 S pz 108 -0.172832 3 S pz 70 0.166318 2 S py 107 0.166322 3 S py 65 -0.139646 2 S pz 102 -0.139650 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672649D-01 MO Center= -3.7D-05, 2.4D-02, 2.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413844 1 Pt dxy 21 0.398266 1 Pt dxz 67 0.286869 2 S py 104 -0.286861 3 S py 68 0.276071 2 S pz 105 -0.276063 3 S pz 26 0.192964 1 Pt dxy 27 0.185701 1 Pt dxz 70 0.184905 2 S py 107 -0.184900 3 S py Vector 27 Occ=0.000000D+00 E=-3.672050D-01 MO Center= -3.6D-05, 2.4D-02, 2.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413870 1 Pt dxz 20 0.398291 1 Pt dxy 68 -0.287384 2 S pz 105 0.287376 3 S pz 67 0.276566 2 S py 104 -0.276559 3 S py 27 -0.192905 1 Pt dxz 26 0.185644 1 Pt dxy 71 -0.185237 2 S pz 108 0.185232 3 S pz Vector 28 Occ=0.000000D+00 E=-2.084740D-01 MO Center= 2.4D-05, -7.2D-02, -7.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.324786 1 Pt s 5 0.739628 1 Pt s 19 0.354159 1 Pt dxx 69 -0.353724 2 S px 106 0.353723 3 S px 66 -0.311855 2 S px 103 0.311855 3 S px 3 -0.309519 1 Pt s 52 -0.304020 2 S s 89 -0.304022 3 S s Vector 29 Occ=0.000000D+00 E=-1.751638D-01 MO Center= 1.5D-05, -1.6D-02, -1.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.765241 1 Pt pz 17 0.736411 1 Pt py 15 -0.240790 1 Pt pz 14 0.231718 1 Pt py 12 0.200737 1 Pt pz 11 -0.193175 1 Pt py 71 0.162163 2 S pz 108 0.162162 3 S pz 70 -0.156054 2 S py 107 -0.156053 3 S py Vector 30 Occ=0.000000D+00 E=-1.749107D-01 MO Center= 1.6D-05, 7.3D-02, 7.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.762593 1 Pt py 18 0.733863 1 Pt pz 6 0.300788 1 Pt s 14 0.239068 1 Pt py 15 0.230061 1 Pt pz 11 -0.199377 1 Pt py 12 -0.191866 1 Pt pz 70 -0.161610 2 S py 107 -0.161609 3 S py 71 -0.155521 2 S pz Vector 31 Occ=0.000000D+00 E=-1.142445D-01 MO Center= 8.8D-05, -1.2D-02, -1.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.478953 2 S s 96 -1.479007 3 S s 16 0.475228 1 Pt px 52 -0.376694 2 S s 89 0.376707 3 S s 69 0.311762 2 S px 106 0.311779 3 S px 51 -0.243674 2 S s 88 0.243676 3 S s 50 0.093766 2 S s Vector 32 Occ=0.000000D+00 E=-1.062118D-01 MO Center= -4.9D-05, 1.3D-02, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.451685 2 S s 96 1.451641 3 S s 4 -0.767893 1 Pt s 31 -0.757440 1 Pt dxx 34 -0.555478 1 Pt dyy 36 -0.555480 1 Pt dzz 69 0.464225 2 S px 106 -0.464213 3 S px 3 0.440056 1 Pt s 28 -0.438647 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.662384D-02 MO Center= 1.4D-04, -1.3D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.811787 2 S py 98 0.811809 3 S py 62 0.785358 2 S pz 99 0.785378 3 S pz 6 -0.695366 1 Pt s 17 -0.562354 1 Pt py 18 -0.544015 1 Pt pz 60 0.482258 2 S px 97 -0.482348 3 S px 70 -0.245571 2 S py Vector 34 Occ=0.000000D+00 E=-6.636682D-02 MO Center= 1.0D-04, 5.0D-02, 4.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.864429 2 S pz 99 -0.864454 3 S pz 61 0.835738 2 S py 98 0.835761 3 S py 18 0.592693 1 Pt pz 17 -0.573051 1 Pt py 71 0.262300 2 S pz 108 0.262309 3 S pz 70 -0.253588 2 S py 107 -0.253596 3 S py Vector 35 Occ=0.000000D+00 E=-6.429717D-02 MO Center= 4.6D-05, 2.5D-01, 2.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.299821 2 S px 97 -1.299831 3 S px 6 -1.173982 1 Pt s 69 -0.425432 2 S px 106 0.425438 3 S px 59 0.318526 2 S s 96 0.318521 3 S s 61 -0.293653 2 S py 98 -0.293646 3 S py 62 -0.282526 2 S pz Vector 36 Occ=0.000000D+00 E=-5.572050D-02 MO Center= -2.8D-05, 2.8D-02, 2.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.846155 2 S py 98 -0.846140 3 S py 62 0.819156 2 S pz 99 -0.819140 3 S pz 70 -0.312309 2 S py 107 0.312304 3 S py 71 -0.302364 2 S pz 108 0.302359 3 S pz 60 -0.255199 2 S px 97 -0.255228 3 S px Vector 37 Occ=0.000000D+00 E=-5.551604D-02 MO Center= -6.5D-05, 3.0D-02, 2.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.854879 2 S pz 99 0.854853 3 S pz 61 0.827492 2 S py 98 -0.827466 3 S py 71 0.318227 2 S pz 108 -0.318217 3 S pz 70 -0.308013 2 S py 107 0.308004 3 S py 68 0.114905 2 S pz 105 -0.114904 3 S pz Vector 38 Occ=0.000000D+00 E=-4.909332D-02 MO Center= -8.7D-05, 1.0D-01, 9.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.906818 2 S s 96 -1.906788 3 S s 60 1.762708 2 S px 97 1.762662 3 S px 16 1.565949 1 Pt px 78 -0.153460 2 S dxx 115 0.153462 3 S dxx 66 -0.145271 2 S px 103 -0.145267 3 S px 61 0.120108 2 S py Vector 39 Occ=0.000000D+00 E= 3.096334D-02 MO Center= -2.9D-06, -1.0D-01, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.196162 1 Pt px 59 4.653162 2 S s 96 -4.653045 3 S s 69 1.781093 2 S px 106 1.781070 3 S px 52 1.514135 2 S s 89 -1.514095 3 S s 60 0.922625 2 S px 97 0.922584 3 S px 78 -0.214688 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.678558D-02 MO Center= 1.6D-05, -1.2D-02, -1.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.836606 1 Pt dyz 29 -0.568910 1 Pt dyz 6 -0.460014 1 Pt s 23 -0.448637 1 Pt dyz 82 0.313414 2 S dyz 119 0.313415 3 S dyz 59 0.135740 2 S s 96 0.135721 3 S s 34 0.103473 1 Pt dyy 4 0.073860 1 Pt s Vector 41 Occ=0.000000D+00 E= 4.841367D-02 MO Center= 1.9D-05, -6.5D-02, -6.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.541239 1 Pt s 59 -6.093910 2 S s 96 -6.093919 3 S s 60 -3.271750 2 S px 97 3.271744 3 S px 4 -3.232636 1 Pt s 34 -2.982289 1 Pt dyy 36 -2.983878 1 Pt dzz 31 -2.696911 1 Pt dxx 25 -1.638716 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.058105D-02 MO Center= 1.6D-05, -1.2D-02, -1.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917734 1 Pt dyy 36 -0.917740 1 Pt dzz 28 -0.295150 1 Pt dyy 30 0.295147 1 Pt dzz 22 -0.227340 1 Pt dyy 24 0.227340 1 Pt dzz 81 0.160132 2 S dyy 83 -0.160132 2 S dzz 118 0.160133 3 S dyy 120 -0.160133 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.409853D-02 MO Center= 2.8D-05, 1.6D-03, 1.6D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.490515 1 Pt dxz 32 1.434359 1 Pt dxy 71 -0.499742 2 S pz 108 0.499740 3 S pz 70 0.480915 2 S py 107 -0.480912 3 S py 27 0.422940 1 Pt dxz 26 -0.407006 1 Pt dxy 21 0.375605 1 Pt dxz 20 -0.361454 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.453912D-02 MO Center= 3.1D-05, 5.1D-02, 4.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.491258 1 Pt dxy 33 1.435075 1 Pt dxz 16 0.847763 1 Pt px 59 0.574734 2 S s 96 -0.574789 3 S s 70 0.497748 2 S py 107 -0.497745 3 S py 71 0.478995 2 S pz 108 -0.478997 3 S pz 26 -0.420831 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.232655D-01 MO Center= 1.5D-04, 4.2D-02, 4.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.060547 1 Pt s 52 -3.174371 2 S s 89 -3.174409 3 S s 69 -2.791215 2 S px 106 2.791291 3 S px 60 1.871240 2 S px 97 -1.871354 3 S px 31 1.564203 1 Pt dxx 4 -1.350170 1 Pt s 25 -0.879531 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399961D-01 MO Center= -1.0D-04, 2.3D-02, 2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.249102 2 S px 97 2.249020 3 S px 59 1.856942 2 S s 96 -1.856899 3 S s 69 -1.672737 2 S px 106 -1.672627 3 S px 16 1.253709 1 Pt px 52 -0.925100 2 S s 89 0.924947 3 S s 13 -0.759203 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.531737D-01 MO Center= 5.8D-05, 2.7D-02, 2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.293454 2 S pz 108 -1.293475 3 S pz 70 1.242199 2 S py 107 1.242226 3 S py 62 0.801053 2 S pz 99 0.801071 3 S pz 61 -0.769303 2 S py 98 -0.769326 3 S py 68 0.472618 2 S pz 105 0.472625 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532431D-01 MO Center= 5.0D-05, 1.0D-01, 9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.288542 2 S py 107 1.288560 3 S py 71 1.237463 2 S pz 108 1.237481 3 S pz 61 -0.801901 2 S py 98 -0.801916 3 S py 62 -0.770121 2 S pz 99 -0.770136 3 S pz 67 -0.470237 2 S py 104 -0.470243 3 S py Vector 49 Occ=0.000000D+00 E= 1.728839D-01 MO Center= 3.0D-05, 3.9D-02, 3.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.459093 1 Pt s 4 -4.633067 1 Pt s 31 -3.607850 1 Pt dxx 34 -2.300775 1 Pt dyy 36 -2.300688 1 Pt dzz 28 -2.206814 1 Pt dyy 30 -2.206826 1 Pt dzz 6 2.142608 1 Pt s 25 -2.056058 1 Pt dxx 69 1.605594 2 S px Vector 50 Occ=0.000000D+00 E= 1.769766D-01 MO Center= -2.5D-05, 3.3D-02, 3.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.466966 2 S pz 108 1.466945 3 S pz 70 1.398545 2 S py 107 -1.398526 3 S py 62 1.123394 2 S pz 99 -1.123379 3 S pz 61 -1.071008 2 S py 98 1.070991 3 S py 68 0.498682 2 S pz 105 -0.498674 3 S pz Vector 51 Occ=0.000000D+00 E= 1.770403D-01 MO Center= -1.7D-05, 5.7D-02, 5.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.464632 2 S py 107 -1.464615 3 S py 71 1.396272 2 S pz 108 -1.396258 3 S pz 61 -1.120841 2 S py 98 1.120820 3 S py 62 -1.068518 2 S pz 99 1.068499 3 S pz 67 -0.497901 2 S py 104 0.497898 3 S py Vector 52 Occ=0.000000D+00 E= 1.984997D-01 MO Center= 2.4D-06, 6.2D-02, 6.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.470637 1 Pt px 59 2.128986 2 S s 96 -2.128965 3 S s 69 1.612008 2 S px 106 1.611984 3 S px 52 -1.119655 2 S s 89 1.119691 3 S s 78 0.665315 2 S dxx 115 -0.665314 3 S dxx 13 -0.522943 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.017914D-01 MO Center= 4.1D-05, 2.8D-02, 2.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.090997 2 S dyz 119 -1.090987 3 S dyz 76 0.238745 2 S dyz 113 -0.238743 3 S dyz 41 -0.157547 1 Pt fxyz 116 0.043502 3 S dxy 79 0.043205 2 S dxy 16 0.042039 1 Pt px 117 0.041868 3 S dxz 80 0.041579 2 S dxz Vector 54 Occ=0.000000D+00 E= 2.019178D-01 MO Center= 6.2D-05, 2.8D-02, 2.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.545583 2 S dyy 83 -0.545583 2 S dzz 118 -0.545589 3 S dyy 120 0.545589 3 S dzz 75 0.119425 2 S dyy 77 -0.119425 2 S dzz 112 -0.119427 3 S dyy 114 0.119427 3 S dzz 40 -0.077077 1 Pt fxyy 42 0.077077 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.021281D-01 MO Center= 5.5D-05, -1.6D-03, -1.5D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.912053 1 Pt s 17 0.782931 1 Pt py 18 0.753978 1 Pt pz 79 -0.689018 2 S dxy 116 0.689000 3 S dxy 5 0.664522 1 Pt s 52 -0.663318 2 S s 80 -0.663544 2 S dxz 89 -0.663317 3 S s 117 0.663527 3 S dxz Vector 56 Occ=0.000000D+00 E= 2.023849D-01 MO Center= 2.8D-05, 1.4D-02, 1.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.781590 1 Pt pz 17 0.752687 1 Pt py 80 0.698860 2 S dxz 117 -0.698850 3 S dxz 79 -0.673011 2 S dxy 116 0.673002 3 S dxy 15 0.620310 1 Pt pz 14 -0.597363 1 Pt py 12 -0.238811 1 Pt pz 11 0.229977 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.439546D-01 MO Center= -4.3D-05, 3.6D-02, 3.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.057162 2 S dyz 119 1.057130 3 S dyz 35 -0.900746 1 Pt dyz 76 0.238524 2 S dyz 113 0.238517 3 S dyz 29 0.222040 1 Pt dyz 23 0.155588 1 Pt dyz 79 0.062423 2 S dxy 116 -0.062422 3 S dxy 80 0.060075 2 S dxz Vector 58 Occ=0.000000D+00 E= 2.445412D-01 MO Center= -4.3D-05, 3.6D-02, 3.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.527566 2 S dyy 83 -0.527566 2 S dzz 118 0.527550 3 S dyy 120 -0.527550 3 S dzz 34 -0.458067 1 Pt dyy 36 0.458068 1 Pt dzz 75 0.119062 2 S dyy 77 -0.119062 2 S dzz 112 0.119059 3 S dyy 114 -0.119059 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.490621D-01 MO Center= 1.0D-04, -5.8D-02, -5.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.690284 1 Pt s 5 8.448871 1 Pt s 4 -7.600844 1 Pt s 34 -5.894625 1 Pt dyy 36 -5.894809 1 Pt dzz 59 -5.215902 2 S s 96 -5.215438 3 S s 31 -4.683460 1 Pt dxx 25 -3.652526 1 Pt dxx 52 3.654625 2 S s Vector 60 Occ=0.000000D+00 E= 3.570770D-01 MO Center= -8.3D-05, -9.4D-02, -9.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.781480 1 Pt px 52 7.730996 2 S s 89 -7.730372 3 S s 59 3.533818 2 S s 96 -3.534524 3 S s 69 2.713474 2 S px 106 2.713319 3 S px 51 -2.059934 2 S s 88 2.059754 3 S s 81 -1.327258 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.712791D-01 MO Center= 3.0D-05, -7.1D-03, -6.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.954380 1 Pt pz 14 1.880683 1 Pt py 12 0.817944 1 Pt pz 11 -0.787100 1 Pt py 18 0.688645 1 Pt pz 17 -0.662675 1 Pt py 39 0.477253 1 Pt fxxz 62 -0.475580 2 S pz 99 -0.475589 3 S pz 38 -0.459257 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.727161D-01 MO Center= 2.5D-05, -5.0D-02, -4.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.857393 1 Pt s 5 3.073572 1 Pt s 4 -2.595769 1 Pt s 34 -1.957898 1 Pt dyy 36 -1.957525 1 Pt dzz 14 -1.866912 1 Pt py 15 -1.796493 1 Pt pz 59 -1.707664 2 S s 96 -1.707468 3 S s 31 -1.505301 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.259931D-01 MO Center= -9.8D-07, 1.2D-03, 1.1D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.066127 1 Pt dxz 32 1.988371 1 Pt dxy 71 -0.913872 2 S pz 108 0.913858 3 S pz 70 0.879479 2 S py 107 -0.879465 3 S py 80 -0.841159 2 S dxz 117 -0.841150 3 S dxz 79 0.809503 2 S dxy 116 0.809493 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.273529D-01 MO Center= 3.0D-07, 5.9D-02, 5.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.079362 1 Pt dxy 33 2.001107 1 Pt dxz 16 1.430786 1 Pt px 52 1.115064 2 S s 89 -1.115415 3 S s 70 0.898556 2 S py 107 -0.898538 3 S py 71 0.864740 2 S pz 108 -0.864721 3 S pz 79 0.834664 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.430597D-01 MO Center= 1.8D-05, 3.1D-02, 3.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.587082 1 Pt s 4 -3.690567 1 Pt s 31 -3.525635 1 Pt dxx 6 2.854685 1 Pt s 28 -1.691648 1 Pt dyy 30 -1.691640 1 Pt dzz 34 -1.340203 1 Pt dyy 36 -1.340289 1 Pt dzz 25 -1.209762 1 Pt dxx 69 -0.537700 2 S px Vector 66 Occ=0.000000D+00 E= 5.556354D-01 MO Center= 4.7D-05, -1.5D-02, -1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.983197 2 S s 89 -8.983194 3 S s 31 8.372185 1 Pt dxx 6 -3.730655 1 Pt s 5 3.598411 1 Pt s 69 -3.268802 2 S px 106 3.268822 3 S px 60 1.643581 2 S px 97 -1.643606 3 S px 51 1.621711 2 S s Vector 67 Occ=0.000000D+00 E= 7.260857D-01 MO Center= -3.0D-06, -5.9D-03, -5.7D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.501772 1 Pt px 52 3.244357 2 S s 89 -3.244251 3 S s 69 1.621145 2 S px 106 1.621105 3 S px 10 -1.325651 1 Pt px 16 1.312876 1 Pt px 51 -1.077891 2 S s 88 1.077877 3 S s 37 -0.842182 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.266785D-01 MO Center= 1.1D-05, -1.9D-02, -1.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.295563 1 Pt s 4 -23.629382 1 Pt s 6 15.042502 1 Pt s 25 -12.436858 1 Pt dxx 28 -12.064829 1 Pt dyy 30 -12.064834 1 Pt dzz 31 -9.526216 1 Pt dxx 34 -8.459250 1 Pt dyy 36 -8.459256 1 Pt dzz 3 4.601425 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.087946D+00 MO Center= 1.5D-05, -1.5D-02, -1.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892728 1 Pt dyz 23 -1.889156 1 Pt dyz 35 -1.392209 1 Pt dyz 28 0.060827 1 Pt dyy 30 -0.050138 1 Pt dzz 82 0.039859 2 S dyz 119 0.039859 3 S dyz 22 -0.037092 1 Pt dyy 24 0.035376 1 Pt dzz 36 0.029609 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104644D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443202 1 Pt dyy 30 -1.443201 1 Pt dzz 22 -0.948675 1 Pt dyy 24 0.948675 1 Pt dzz 34 -0.690658 1 Pt dyy 36 0.690659 1 Pt dzz 29 -0.110722 1 Pt dyz 23 0.072782 1 Pt dyz 35 0.052987 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140061D+00 MO Center= 7.0D-05, -3.7D-02, -3.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.250729 2 S s 89 -5.250949 3 S s 16 3.236383 1 Pt px 81 -1.685248 2 S dyy 83 -1.685259 2 S dzz 118 1.685330 3 S dyy 120 1.685342 3 S dzz 78 -1.523769 2 S dxx 115 1.523840 3 S dxx 69 1.134811 2 S px Vector 72 Occ=0.000000D+00 E= 1.147761D+00 MO Center= 3.2D-05, -3.4D-03, -3.3D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.141662 1 Pt dxz 26 2.060996 1 Pt dxy 21 1.347575 1 Pt dxz 33 1.315127 1 Pt dxz 20 -1.296818 1 Pt dxy 32 -1.265592 1 Pt dxy 68 0.212651 2 S pz 105 -0.212666 3 S pz 65 -0.205876 2 S pz 102 0.205890 3 S pz Vector 73 Occ=0.000000D+00 E= 1.149018D+00 MO Center= 2.6D-05, 6.1D-02, 5.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.000609 1 Pt dxy 27 1.925250 1 Pt dxz 52 -1.862385 2 S s 89 1.862438 3 S s 16 -1.406000 1 Pt px 20 -1.252540 1 Pt dxy 32 -1.254573 1 Pt dxy 21 -1.205359 1 Pt dxz 33 -1.207316 1 Pt dxz 81 0.545869 2 S dyy Vector 74 Occ=0.000000D+00 E= 1.160404D+00 MO Center= 1.2D-05, -1.2D-02, -1.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.772074 1 Pt fyyz 45 1.601756 1 Pt fyzz 38 -0.632211 1 Pt fxxy 39 -0.608466 1 Pt fxxz 46 -0.385711 1 Pt fzzz 5 0.362403 1 Pt s 43 -0.320939 1 Pt fyyy 52 0.313698 2 S s 89 0.313370 3 S s 6 0.300116 1 Pt s Vector 75 Occ=0.000000D+00 E= 1.160586D+00 MO Center= 7.5D-06, -1.7D-02, -1.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.777640 1 Pt fyzz 44 -1.606092 1 Pt fyyz 39 0.614177 1 Pt fxxz 38 -0.591113 1 Pt fxxy 43 -0.393196 1 Pt fyyy 46 0.328235 1 Pt fzzz 65 -0.127235 2 S pz 68 0.127347 2 S pz 102 -0.127227 3 S pz 105 0.127339 3 S pz Vector 76 Occ=0.000000D+00 E= 1.166024D+00 MO Center= 9.4D-06, -3.9D-02, -3.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.832622 1 Pt fxyz 26 -0.237139 1 Pt dxy 27 -0.228222 1 Pt dxz 32 0.173008 1 Pt dxy 33 0.166502 1 Pt dxz 20 0.143914 1 Pt dxy 21 0.138502 1 Pt dxz 52 0.107655 2 S s 89 -0.107892 3 S s 76 0.107307 2 S dyz Vector 77 Occ=0.000000D+00 E= 1.175942D+00 MO Center= -9.7D-07, 1.9D-02, 1.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.443759 1 Pt fxxy 39 1.389359 1 Pt fxxz 5 -1.061237 1 Pt s 6 -0.918629 1 Pt s 52 -0.847626 2 S s 89 -0.847502 3 S s 4 0.815981 1 Pt s 31 0.606303 1 Pt dxx 46 -0.543893 1 Pt fzzz 43 -0.529769 1 Pt fyyy Vector 78 Occ=0.000000D+00 E= 1.176028D+00 MO Center= -1.1D-06, -7.2D-03, -6.9D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.460558 1 Pt fxxz 38 1.405526 1 Pt fxxy 43 -0.541618 1 Pt fyyy 46 0.528503 1 Pt fzzz 45 0.386064 1 Pt fyzz 68 -0.315179 2 S pz 105 -0.315171 3 S pz 65 0.313592 2 S pz 102 0.313583 3 S pz 67 0.303304 2 S py Vector 79 Occ=0.000000D+00 E= 1.182940D+00 MO Center= 1.4D-05, -2.9D-02, -2.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.923697 1 Pt fxyy 42 -1.923697 1 Pt fxzz 41 -0.147589 1 Pt fxyz 27 0.130578 1 Pt dxz 26 -0.125669 1 Pt dxy 33 -0.104903 1 Pt dxz 32 0.100960 1 Pt dxy 21 -0.077315 1 Pt dxz 20 0.074409 1 Pt dxy 75 0.055159 2 S dyy Vector 80 Occ=0.000000D+00 E= 1.227925D+00 MO Center= -4.4D-05, -3.3D-02, -3.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.329893 1 Pt s 5 10.723871 1 Pt s 4 -7.781485 1 Pt s 52 6.514694 2 S s 89 6.514403 3 S s 25 -4.452349 1 Pt dxx 34 -3.999535 1 Pt dyy 36 -3.999627 1 Pt dzz 31 -3.761845 1 Pt dxx 28 -3.324285 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.334313D+00 MO Center= 5.3D-05, 3.0D-02, 2.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.905145 2 S s 89 -5.905286 3 S s 16 2.124198 1 Pt px 78 -1.999828 2 S dxx 115 1.999863 3 S dxx 81 -1.967662 2 S dyy 83 -1.967648 2 S dzz 118 1.967697 3 S dyy 120 1.967683 3 S dzz 50 -0.809504 2 S s Vector 82 Occ=0.000000D+00 E= 1.464945D+00 MO Center= 3.4D-04, 2.9D-02, 2.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993249 2 S pz 105 0.993387 3 S pz 67 0.955880 2 S py 104 -0.956014 3 S py 65 0.890991 2 S pz 102 -0.891116 3 S pz 64 -0.857470 2 S py 101 0.857590 3 S py 71 0.821197 2 S pz 108 -0.821294 3 S pz Vector 83 Occ=0.000000D+00 E= 1.465115D+00 MO Center= 3.5D-04, 2.4D-02, 2.4D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.992561 2 S py 104 -0.992709 3 S py 68 0.955219 2 S pz 105 -0.955361 3 S pz 64 -0.890247 2 S py 101 0.890380 3 S py 65 -0.856755 2 S pz 102 0.856882 3 S pz 70 -0.820403 2 S py 107 0.820506 3 S py Vector 84 Occ=0.000000D+00 E= 1.478170D+00 MO Center= -3.2D-04, 3.7D-02, 3.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.943607 2 S py 104 0.943451 3 S py 68 0.908039 2 S pz 105 0.907890 3 S pz 64 -0.846018 2 S py 101 -0.845879 3 S py 65 -0.814129 2 S pz 102 -0.813995 3 S pz 38 -0.723162 1 Pt fxxy 39 -0.695904 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478475D+00 MO Center= -3.0D-04, 2.5D-02, 2.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942906 2 S pz 105 -0.942760 3 S pz 67 0.907365 2 S py 104 0.907224 3 S py 65 0.845475 2 S pz 102 0.845345 3 S pz 64 -0.813607 2 S py 101 -0.813481 3 S py 39 0.726895 1 Pt fxxz 38 -0.699496 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.531022D+00 MO Center= -7.1D-06, -1.1D-02, -1.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.609303 1 Pt s 4 -11.460574 1 Pt s 31 -8.048119 1 Pt dxx 6 7.983999 1 Pt s 52 6.888417 2 S s 89 6.888333 3 S s 28 -6.399089 1 Pt dyy 30 -6.399104 1 Pt dzz 25 -3.896240 1 Pt dxx 34 -3.672340 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743169D+00 MO Center= 1.1D-04, 1.7D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.088733 2 S s 89 -3.088818 3 S s 16 1.496438 1 Pt px 69 1.411356 2 S px 106 1.411408 3 S px 66 -1.289653 2 S px 103 -1.289718 3 S px 81 -1.060793 2 S dyy 83 -1.060823 2 S dzz 118 1.060829 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825349D+00 MO Center= -6.6D-05, 2.3D-02, 2.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.790882 1 Pt s 4 -5.529947 1 Pt s 28 -3.742564 1 Pt dyy 30 -3.742646 1 Pt dzz 6 3.217011 1 Pt s 34 -1.960870 1 Pt dyy 36 -1.960856 1 Pt dzz 31 -1.847491 1 Pt dxx 25 -1.756095 1 Pt dxx 52 1.640115 2 S s Vector 89 Occ=0.000000D+00 E= 1.870994D+00 MO Center= 3.4D-04, 3.1D-02, 3.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.350626 2 S dyz 113 -1.350817 3 S dyz 82 -0.838343 2 S dyz 119 0.838465 3 S dyz 41 -0.357855 1 Pt fxyz 73 0.035896 2 S dxy 110 0.035900 3 S dxy 74 0.034546 2 S dxz 111 0.034550 3 S dxz 77 -0.026651 2 S dzz Vector 90 Occ=0.000000D+00 E= 1.871165D+00 MO Center= 3.5D-04, 3.1D-02, 3.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675205 2 S dyy 77 -0.675205 2 S dzz 112 -0.675302 3 S dyy 114 0.675302 3 S dzz 81 -0.419195 2 S dyy 83 0.419195 2 S dzz 118 0.419256 3 S dyy 120 -0.419256 3 S dzz 40 -0.182959 1 Pt fxyy 42 0.182959 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883664D+00 MO Center= -3.1D-04, 2.9D-02, 2.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356693 2 S dyz 113 1.356503 3 S dyz 82 -0.864341 2 S dyz 119 -0.864223 3 S dyz 35 0.234218 1 Pt dyz 29 -0.110227 1 Pt dyz 23 0.034904 1 Pt dyz 5 -0.031599 1 Pt s 75 0.026448 2 S dyy 112 0.026445 3 S dyy Vector 92 Occ=0.000000D+00 E= 1.883716D+00 MO Center= -3.1D-04, 2.9D-02, 2.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678345 2 S dyy 77 -0.678345 2 S dzz 112 0.678249 3 S dyy 114 -0.678249 3 S dzz 81 -0.432194 2 S dyy 83 0.432193 2 S dzz 118 -0.432134 3 S dyy 120 0.432133 3 S dzz 34 0.117229 1 Pt dyy 36 -0.117231 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959952D+00 MO Center= 1.1D-04, 2.6D-02, 2.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940429 2 S dxz 111 0.940471 3 S dxz 73 0.905010 2 S dxy 110 -0.905050 3 S dxy 39 -0.806289 1 Pt fxxz 38 0.775922 1 Pt fxxy 80 0.668301 2 S dxz 117 -0.668335 3 S dxz 79 -0.643131 2 S dxy 116 0.643163 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.961300D+00 MO Center= 1.1D-04, 2.5D-02, 2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.937264 2 S dxy 110 -0.937307 3 S dxy 74 0.901964 2 S dxz 111 -0.902005 3 S dxz 38 0.798627 1 Pt fxxy 5 0.780805 1 Pt s 39 0.768548 1 Pt fxxz 79 -0.668108 2 S dxy 116 0.668142 3 S dxy 6 0.650527 1 Pt s Vector 95 Occ=0.000000D+00 E= 2.025762D+00 MO Center= -7.2D-05, 2.9D-02, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991161 2 S dxz 111 -0.991122 3 S dxz 73 0.953855 2 S dxy 110 0.953817 3 S dxy 80 0.824717 2 S dxz 117 0.824687 3 S dxz 79 -0.793676 2 S dxy 116 -0.793647 3 S dxy 33 0.617373 1 Pt dxz 32 -0.594136 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025987D+00 MO Center= -7.4D-05, 2.7D-02, 2.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990223 2 S dxy 110 0.990183 3 S dxy 74 0.952953 2 S dxz 111 0.952914 3 S dxz 79 -0.824318 2 S dxy 116 -0.824287 3 S dxy 80 -0.793291 2 S dxz 117 -0.793262 3 S dxz 32 -0.622252 1 Pt dxy 33 -0.598831 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173672D+00 MO Center= 1.3D-05, -1.5D-02, -1.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.279203 1 Pt pz 14 3.154099 1 Pt py 46 1.972640 1 Pt fzzz 44 1.958822 1 Pt fyyz 43 -1.897934 1 Pt fyyy 45 -1.882436 1 Pt fyzz 39 1.777138 1 Pt fxxz 38 -1.709337 1 Pt fxxy 12 0.666852 1 Pt pz 11 -0.641411 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.173694D+00 MO Center= 1.4D-05, -2.0D-02, -1.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.275986 1 Pt py 15 3.151001 1 Pt pz 43 -1.970301 1 Pt fyyy 45 -1.955679 1 Pt fyzz 46 -1.895714 1 Pt fzzz 44 -1.879314 1 Pt fyyz 38 -1.779046 1 Pt fxxy 39 -1.711174 1 Pt fxxz 11 -0.666096 1 Pt py 12 -0.640683 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.223996D+00 MO Center= 3.2D-05, 2.2D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.980866 1 Pt px 52 1.470009 2 S s 89 -1.470034 3 S s 13 1.359251 1 Pt px 59 1.059896 2 S s 96 -1.059872 3 S s 51 -0.740451 2 S s 88 0.740443 3 S s 78 0.736679 2 S dxx 115 -0.736672 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.366974D+00 MO Center= -7.1D-06, 4.5D-03, 4.3D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.730807 1 Pt s 4 -4.366773 1 Pt s 28 -3.436308 1 Pt dyy 30 -3.436376 1 Pt dzz 52 -2.535912 2 S s 89 -2.535882 3 S s 66 -1.685858 2 S px 103 1.685819 3 S px 6 1.639874 1 Pt s 25 -1.478670 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508790D+00 MO Center= 3.8D-05, -1.3D-02, -1.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.161860 1 Pt px 40 -3.991749 1 Pt fxyy 42 -3.991881 1 Pt fxzz 37 -2.964963 1 Pt fxxx 10 -1.810193 1 Pt px 16 -0.774894 1 Pt px 66 0.672954 2 S px 103 0.672987 3 S px 78 0.636807 2 S dxx 115 -0.636838 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.540581D+00 MO Center= -9.5D-07, -4.4D-03, -4.2D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.634319 1 Pt s 25 -6.328977 1 Pt dxx 28 -5.490176 1 Pt dyy 30 -5.490150 1 Pt dzz 3 -4.493701 1 Pt s 31 -3.352135 1 Pt dxx 6 2.219043 1 Pt s 34 -2.159529 1 Pt dyy 36 -2.159530 1 Pt dzz 52 1.311477 2 S s Vector 103 Occ=0.000000D+00 E= 3.604503D+00 MO Center= 2.5D-04, 2.9D-02, 2.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.938958 1 Pt s 6 5.897284 1 Pt s 51 5.536531 2 S s 88 5.537065 3 S s 52 5.254180 2 S s 89 5.254727 3 S s 4 -4.462358 1 Pt s 28 -2.713821 1 Pt dyy 30 -2.713833 1 Pt dzz 31 -2.575265 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619009D+00 MO Center= -2.1D-04, 2.7D-02, 2.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.709833 2 S s 89 -5.709303 3 S s 51 5.417879 2 S s 88 -5.417337 3 S s 81 -2.585619 2 S dyy 83 -2.585600 2 S dzz 118 2.585375 3 S dyy 120 2.585357 3 S dzz 78 -2.487554 2 S dxx 115 2.487304 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198968D+01 MO Center= 3.0D-04, 3.0D-02, 2.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649261 2 S s 88 3.649697 3 S s 5 2.660627 1 Pt s 6 2.462919 1 Pt s 52 2.404799 2 S s 89 2.405101 3 S s 49 -2.251030 2 S s 86 -2.251300 3 S s 4 -1.857318 1 Pt s 72 -1.687573 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200738D+01 MO Center= -2.6D-04, 3.0D-02, 2.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629934 2 S s 88 -3.629497 3 S s 52 2.579060 2 S s 89 -2.578766 3 S s 49 -2.252377 2 S s 86 2.252106 3 S s 72 -1.708060 2 S dxx 75 -1.700583 2 S dyy 77 -1.700586 2 S dzz 109 1.707857 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313640D+01 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.030964 1 Pt s 3 -13.984809 1 Pt s 19 -11.334415 1 Pt dxx 22 -11.375485 1 Pt dyy 24 -11.375486 1 Pt dzz 2 -6.333247 1 Pt s 1 2.405418 1 Pt s 5 1.789722 1 Pt s 25 -0.841386 1 Pt dxx 6 -0.809243 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701119D+01 MO Center= 5.7D-04, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700269 2 S pz 95 -0.700436 3 S pz 57 0.673878 2 S py 94 0.674039 3 S py 55 0.617186 2 S pz 92 0.617333 3 S pz 54 -0.593926 2 S py 91 -0.594067 3 S py 65 0.479518 2 S pz 102 0.479633 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701124D+01 MO Center= 5.7D-04, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699743 2 S py 94 0.699910 3 S py 58 0.673371 2 S pz 95 0.673532 3 S pz 54 -0.616719 2 S py 91 -0.616866 3 S py 55 -0.593476 2 S pz 92 -0.593618 3 S pz 64 -0.479170 2 S py 101 -0.479285 3 S py Vector 110 Occ=0.000000D+00 E= 1.702063D+01 MO Center= -5.3D-04, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700982 2 S pz 95 0.700815 3 S pz 57 0.674570 2 S py 94 -0.674410 3 S py 55 0.617395 2 S pz 92 -0.617248 3 S pz 54 -0.594133 2 S py 91 0.593992 3 S py 65 0.481952 2 S pz 102 -0.481838 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702074D+01 MO Center= -5.3D-04, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700853 2 S py 94 -0.700686 3 S py 58 0.674446 2 S pz 95 -0.674286 3 S pz 54 -0.617276 2 S py 91 0.617129 3 S py 55 -0.594018 2 S pz 92 0.593876 3 S pz 64 -0.481889 2 S py 101 0.481775 3 S py Vector 112 Occ=0.000000D+00 E= 1.715254D+01 MO Center= 6.5D-05, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984202 2 S px 93 0.984222 3 S px 53 -0.857787 2 S px 90 -0.857804 3 S px 63 -0.721651 2 S px 100 -0.721666 3 S px 66 0.504968 2 S px 103 0.504980 3 S px 13 0.396026 1 Pt px 69 -0.273664 2 S px Vector 113 Occ=0.000000D+00 E= 1.736160D+01 MO Center= -2.8D-05, 2.8D-02, 2.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.000799 2 S px 93 -1.000779 3 S px 31 -0.896991 1 Pt dxx 52 0.864308 2 S s 89 0.864304 3 S s 53 -0.859244 2 S px 90 0.859227 3 S px 63 -0.805042 2 S px 100 0.805027 3 S px 66 0.768429 2 S px Vector 114 Occ=0.000000D+00 E= 4.935443D+01 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100939 1 Pt pz 11 2.984390 1 Pt py 9 2.351658 1 Pt pz 8 -2.263271 1 Pt py 44 2.015249 1 Pt fyyz 46 2.015205 1 Pt fzzz 39 2.001494 1 Pt fxxz 43 -1.939462 1 Pt fyyy 45 -1.939511 1 Pt fyzz 38 -1.926268 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935700D+01 MO Center= 1.5D-05, -1.6D-02, -1.6D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100581 1 Pt py 12 2.984046 1 Pt pz 8 -2.351681 1 Pt py 9 -2.263293 1 Pt pz 43 -2.015897 1 Pt fyyy 45 -2.015921 1 Pt fyzz 38 -2.001795 1 Pt fxxy 44 -1.940156 1 Pt fyyz 46 -1.940128 1 Pt fzzz 39 -1.926558 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026993D+01 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.120834 1 Pt px 13 3.339244 1 Pt px 7 -3.274294 1 Pt px 40 -3.157096 1 Pt fxyy 42 -3.157108 1 Pt fxzz 37 -3.049202 1 Pt fxxx 16 -0.440464 1 Pt px 59 -0.344407 2 S s 96 0.344400 3 S s 52 0.238985 2 S s Vector 117 Occ=0.000000D+00 E= 7.955787D+01 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389020 1 Pt s 2 -9.888191 1 Pt s 19 -9.581099 1 Pt dxx 22 -9.593372 1 Pt dyy 24 -9.593372 1 Pt dzz 3 -9.029575 1 Pt s 1 4.699923 1 Pt s 5 -1.057097 1 Pt s 6 -0.704388 1 Pt s 31 0.328814 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942345D+02 MO Center= 3.8D-04, 3.0D-02, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378130 2 S s 85 1.378343 3 S s 49 -1.226833 2 S s 86 -1.227023 3 S s 47 -1.098429 2 S s 84 -1.098599 3 S s 51 0.832339 2 S s 88 0.832467 3 S s 5 0.610530 1 Pt s 50 0.610495 2 S s Vector 119 Occ=0.000000D+00 E= 1.942517D+02 MO Center= -3.4D-04, 3.0D-02, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378497 2 S s 85 -1.378283 3 S s 49 -1.227875 2 S s 86 1.227685 3 S s 47 -1.098631 2 S s 84 1.098461 3 S s 51 0.827615 2 S s 88 -0.827487 3 S s 50 0.607953 2 S s 87 -0.607859 3 S s Vector 120 Occ=0.000000D+00 E= 2.982055D+02 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.689703 1 Pt s 2 -4.557548 1 Pt s 19 -3.883831 1 Pt dxx 22 -3.888035 1 Pt dyy 24 -3.888035 1 Pt dzz 3 -3.530593 1 Pt s 1 3.417341 1 Pt s 5 -0.514156 1 Pt s 6 -0.285465 1 Pt s 28 0.152478 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 10 7 9 5 6 overlap 1.000 1.000 0.998 0.998 0.999 0.999 0.999 0.999 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.931 0.931 0.986 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.990 0.994 0.997 0.929 0.928 0.992 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.980 0.997 0.981 0.993 0.996 0.994 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.996 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.997 0.996 0.912 0.944 0.882 0.931 0.942 0.983 0.998 0.996 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.994 0.998 0.997 0.995 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.994 0.999 0.993 0.966 0.970 1.000 0.998 0.932 0.971 0.965 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 0.999 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7592 (Exact = 3.7500) center of mass -------------- x = 0.00002930 y = -0.00960022 z = -0.00923873 moments of inertia (a.u.) ------------------ 0.728240279769 0.000126385188 0.000121626308 0.000126385188 1228.141751548751 -0.363852111530 0.000121626308 -0.363852111530 1228.169688420777 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000030 -0.000850 -0.000725 0.001606 1 0 1 0 0.011415 -0.724577 -0.525330 1.261321 1 0 0 1 0.010985 -0.697294 -0.505549 1.213828 2 2 0 0 -18.704621 -353.333555 -279.803150 614.432084 2 1 1 0 0.000001 0.000021 0.000011 -0.000031 2 1 0 1 0.000000 0.000020 0.000010 -0.000030 2 0 2 0 -32.667291 -19.168662 -13.620903 0.122274 2 0 1 1 0.009209 -0.054235 -0.054227 0.117670 2 0 0 2 -32.667997 -19.164498 -13.616739 0.113240 Line search: step= 1.00 grad=-4.8D-06 hess= 8.7D-07 energy= -915.432991 mode=accept new step= 1.00 predicted energy= -915.432991 -------- 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 Pt 78.0000 0.00001457 -0.01666123 -0.01603387 2 S 16.0000 -2.31878071 0.03023044 0.02909215 3 S 16.0000 2.31881743 0.03022985 0.02909158 Atomic Mass ----------- Pt 194.964800 S 31.972070 Effective nuclear repulsion energy (a.u.) 598.6034936341 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0032580768 -0.6277888543 -0.6041502303 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 114.4 Time prior to 1st pass: 114.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4329906796 -1.08D+03 5.03D-06 3.44D-08 115.4 6.08D-06 3.81D-08 d= 0,ls=0.0,diis 2 -915.4329906622 1.75D-08 2.65D-06 1.40D-07 116.3 3.98D-06 1.59D-07 Total DFT energy = -915.432990662162 One electron energy = -1616.237274296047 Coulomb energy = 602.931833868504 Exchange-Corr. energy = -62.736900336799 Nuclear repulsion energy = 160.609350102180 Numeric. integr. density = 48.999999917067 Total iterative time = 1.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914948D+01 MO Center= 2.1D+00, 3.0D-02, 2.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.635537 3 S s 84 0.399197 3 S s 48 -0.155013 2 S s 47 -0.097368 2 S s Vector 2 Occ=1.000000D+00 E=-8.914948D+01 MO Center= -2.1D+00, 3.0D-02, 2.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.635537 2 S s 47 0.399197 2 S s 85 0.155013 3 S s 84 0.097368 3 S s Vector 3 Occ=1.000000D+00 E=-8.228843D+00 MO Center= 5.1D-01, 3.0D-02, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.459996 3 S s 86 0.408065 3 S s 50 -0.367873 2 S s 49 -0.326352 2 S s 85 -0.250485 3 S s 48 0.200328 2 S s 84 -0.093449 3 S s 47 0.074737 2 S s Vector 4 Occ=1.000000D+00 E=-8.228841D+00 MO Center= -5.1D-01, 3.0D-02, 2.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.460057 2 S s 49 0.408072 2 S s 87 0.367948 3 S s 86 0.326361 3 S s 48 -0.250486 2 S s 85 -0.200329 3 S s 47 -0.093449 2 S s 84 -0.074737 3 S s Vector 5 Occ=1.000000D+00 E=-6.195857D+00 MO Center= 1.0D+00, 3.0D-02, 2.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.433527 3 S pz 94 0.417187 3 S py 58 0.267432 2 S pz 57 -0.257351 2 S py 92 -0.232165 3 S pz 91 0.223414 3 S py 55 0.143218 2 S pz 54 -0.137819 2 S py 102 -0.036428 3 S pz 101 0.035055 3 S py Vector 6 Occ=1.000000D+00 E=-6.195856D+00 MO Center= -1.0D+00, 3.0D-02, 2.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.433530 2 S pz 57 0.417190 2 S py 95 -0.267436 3 S pz 94 0.257357 3 S py 55 -0.232164 2 S pz 54 0.223414 2 S py 92 -0.143216 3 S pz 91 0.137819 3 S py 65 -0.036412 2 S pz 64 0.035040 2 S py Vector 7 Occ=1.000000D+00 E=-6.195846D+00 MO Center= 1.1D+00, 3.0D-02, 2.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.433967 3 S py 95 0.417610 3 S pz 57 -0.265688 2 S py 58 -0.255672 2 S pz 91 0.232400 3 S py 92 0.223640 3 S pz 54 -0.142283 2 S py 55 -0.136920 2 S pz 101 0.036464 3 S py 102 0.035090 3 S pz Vector 8 Occ=1.000000D+00 E=-6.195845D+00 MO Center= -1.1D+00, 3.0D-02, 2.9D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.433970 2 S py 58 0.417613 2 S pz 94 0.265691 3 S py 95 0.255679 3 S pz 54 0.232400 2 S py 55 0.223640 2 S pz 91 0.142282 3 S py 92 0.136920 3 S pz 64 0.036448 2 S py 65 0.035075 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182297D+00 MO Center= 6.7D-02, 3.0D-02, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.506569 3 S px 56 0.492118 2 S px 90 -0.271245 3 S px 53 0.263509 2 S px 100 -0.043058 3 S px 63 0.041847 2 S px Vector 10 Occ=1.000000D+00 E=-6.182289D+00 MO Center= -6.7D-02, 3.0D-02, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.506675 2 S px 93 0.492228 3 S px 53 0.271235 2 S px 90 0.263499 3 S px 63 0.042445 2 S px 100 0.041216 3 S px Vector 11 Occ=1.000000D+00 E=-4.201272D+00 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032320 1 Pt s 2 -0.902032 1 Pt s 4 0.308791 1 Pt s 1 0.305196 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451339D+00 MO Center= 1.4D-05, -1.7D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489612 1 Pt px 7 0.457788 1 Pt px 13 0.122867 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.431104D+00 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355336 1 Pt py 12 0.341962 1 Pt pz 8 0.331134 1 Pt py 9 0.318672 1 Pt pz 14 0.086128 1 Pt py 15 0.082887 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430921D+00 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355322 1 Pt pz 11 -0.341949 1 Pt py 9 0.331127 1 Pt pz 8 -0.318665 1 Pt py 15 0.086146 1 Pt pz 14 -0.082904 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.768255D-01 MO Center= 2.5D-05, 2.5D-02, 2.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509654 2 S s 88 0.509655 3 S s 50 -0.256869 2 S s 87 -0.256870 3 S s 52 0.199964 2 S s 89 0.199964 3 S s 49 -0.156116 2 S s 86 -0.156117 3 S s 3 -0.120166 1 Pt s 25 0.091931 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.614071D-01 MO Center= 1.4D-05, 2.9D-02, 2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530245 2 S s 88 -0.530244 3 S s 50 -0.265775 2 S s 87 0.265775 3 S s 52 0.198644 2 S s 89 -0.198643 3 S s 49 -0.161674 2 S s 86 0.161674 3 S s 48 0.075071 2 S s 85 -0.075071 3 S s Vector 17 Occ=1.000000D+00 E=-6.366852D-01 MO Center= 7.5D-06, 1.4D-02, 1.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.367126 1 Pt dxx 66 0.308207 2 S px 103 -0.308205 3 S px 25 0.244010 1 Pt dxx 3 -0.223489 1 Pt s 22 -0.197863 1 Pt dyy 24 -0.197880 1 Pt dzz 63 0.153393 2 S px 100 -0.153392 3 S px 51 -0.147587 2 S s Vector 18 Occ=1.000000D+00 E=-6.038206D-01 MO Center= 4.4D-06, 3.8D-03, 3.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.568345 1 Pt dxy 21 0.546955 1 Pt dxz 26 0.296563 1 Pt dxy 27 0.285402 1 Pt dxz 67 -0.219129 2 S py 104 0.219128 3 S py 68 -0.210882 2 S pz 105 0.210880 3 S pz 64 -0.105924 2 S py 101 0.105923 3 S py Vector 19 Occ=1.000000D+00 E=-6.036411D-01 MO Center= 7.4D-06, 5.4D-03, 5.2D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.567520 1 Pt dxz 20 0.546161 1 Pt dxy 27 -0.296284 1 Pt dxz 26 0.285133 1 Pt dxy 68 0.220480 2 S pz 105 -0.220478 3 S pz 67 -0.212182 2 S py 104 0.212180 3 S py 65 0.106579 2 S pz 102 -0.106578 3 S pz Vector 20 Occ=1.000000D+00 E=-5.577709D-01 MO Center= 4.2D-05, 3.7D-02, 3.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.324282 2 S pz 105 -0.324285 3 S pz 67 0.312094 2 S py 104 0.312097 3 S py 65 -0.156299 2 S pz 102 -0.156301 3 S pz 64 0.150424 2 S py 101 0.150426 3 S py 71 -0.126872 2 S pz 108 -0.126873 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576872D-01 MO Center= 5.0D-05, 3.4D-02, 3.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325087 2 S py 104 0.325092 3 S py 68 0.312869 2 S pz 105 0.312873 3 S pz 64 0.156723 2 S py 101 0.156725 3 S py 65 0.150832 2 S pz 102 0.150834 3 S pz 70 0.127061 2 S py 107 0.127063 3 S py Vector 22 Occ=1.000000D+00 E=-5.413538D-01 MO Center= 2.1D-05, -2.6D-02, -2.5D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.603294 1 Pt dyy 24 -0.603294 1 Pt dzz 28 0.296281 1 Pt dyy 30 -0.296281 1 Pt dzz 34 0.099506 1 Pt dyy 36 -0.099506 1 Pt dzz 23 -0.046285 1 Pt dyz 68 0.030673 2 S pz 105 0.030683 3 S pz 67 -0.029520 2 S py Vector 23 Occ=1.000000D+00 E=-5.372455D-01 MO Center= 3.8D-05, 3.6D-02, 3.4D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.441540 2 S px 103 0.441542 3 S px 63 0.207883 2 S px 100 0.207885 3 S px 69 0.164502 2 S px 106 0.164502 3 S px 16 -0.155903 1 Pt px 10 0.149289 1 Pt px 56 -0.143598 2 S px 93 -0.143599 3 S px Vector 24 Occ=1.000000D+00 E=-4.933026D-01 MO Center= -4.1D-06, 8.6D-03, 8.3D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.654753 1 Pt dxz 20 0.630085 1 Pt dxy 27 -0.322418 1 Pt dxz 26 0.310271 1 Pt dxy 68 -0.249751 2 S pz 105 0.249746 3 S pz 67 0.240341 2 S py 104 -0.240337 3 S py 65 -0.122662 2 S pz 102 0.122660 3 S pz Vector 25 Occ=1.000000D+00 E=-4.931918D-01 MO Center= -5.3D-06, -3.5D-03, -3.4D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.653791 1 Pt dxy 21 0.629159 1 Pt dxz 26 0.322060 1 Pt dxy 27 0.309926 1 Pt dxz 67 0.247994 2 S py 104 -0.247987 3 S py 68 0.238650 2 S pz 105 -0.238644 3 S pz 64 0.121828 2 S py 101 -0.121825 3 S py Vector 26 Occ=1.000000D+00 E=-4.885043D-01 MO Center= 6.2D-06, -1.5D-02, -1.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500975 1 Pt s 19 -0.501206 1 Pt dxx 3 -0.392743 1 Pt s 25 -0.248578 1 Pt dxx 22 0.235082 1 Pt dyy 24 0.235242 1 Pt dzz 2 0.230659 1 Pt s 6 0.201667 1 Pt s 28 0.138168 1 Pt dyy 30 0.138246 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.156148D-01 MO Center= 1.6D-05, -1.9D-02, -1.8D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170524 1 Pt dyz 29 0.599490 1 Pt dyz 35 0.265248 1 Pt dyz 82 0.026639 2 S dyz 119 0.026638 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.245224D-01 MO Center= 2.1D-05, -5.3D-02, -5.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.118752 1 Pt s 5 0.695235 1 Pt s 3 -0.354652 1 Pt s 19 0.334614 1 Pt dxx 69 -0.334013 2 S px 106 0.334012 3 S px 66 -0.314375 2 S px 103 0.314375 3 S px 52 -0.243155 2 S s 89 -0.243155 3 S s Vector 29 Occ=0.000000D+00 E=-1.803955D-01 MO Center= 1.6D-05, -1.7D-02, -1.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743484 1 Pt pz 17 0.715444 1 Pt py 15 -0.232142 1 Pt pz 14 0.223387 1 Pt py 12 0.198390 1 Pt pz 11 -0.190907 1 Pt py 80 -0.117963 2 S dxz 117 0.117963 3 S dxz 71 0.113753 2 S pz 79 0.113515 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.801389D-01 MO Center= 1.6D-05, 5.3D-02, 5.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.742060 1 Pt py 18 0.714072 1 Pt pz 6 0.250899 1 Pt s 14 0.230720 1 Pt py 15 0.222018 1 Pt pz 11 -0.197407 1 Pt py 12 -0.189962 1 Pt pz 79 0.116450 2 S dxy 116 -0.116449 3 S dxy 70 -0.114094 2 S py Vector 31 Occ=0.000000D+00 E=-1.205597D-01 MO Center= 3.3D-05, -1.2D-02, -1.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.498297 2 S s 96 -1.498311 3 S s 16 0.526866 1 Pt px 69 0.308790 2 S px 106 0.308794 3 S px 51 -0.297690 2 S s 88 0.297690 3 S s 52 -0.266185 2 S s 89 0.266190 3 S s 50 0.099522 2 S s Vector 32 Occ=0.000000D+00 E=-1.116974D-01 MO Center= 7.7D-07, 1.7D-02, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.486728 2 S s 96 1.486716 3 S s 31 -0.734517 1 Pt dxx 4 -0.643719 1 Pt s 34 -0.485290 1 Pt dyy 36 -0.485285 1 Pt dzz 69 0.482742 2 S px 106 -0.482738 3 S px 6 -0.413468 1 Pt s 3 0.398691 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.100625D-02 MO Center= 6.2D-05, -2.4D-02, -2.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.810722 2 S py 98 0.810728 3 S py 62 0.779851 2 S pz 99 0.779856 3 S pz 17 -0.593478 1 Pt py 18 -0.570881 1 Pt pz 6 -0.468993 1 Pt s 60 0.228625 2 S px 97 -0.228711 3 S px 70 -0.197150 2 S py Vector 34 Occ=0.000000D+00 E=-7.090125D-02 MO Center= 4.9D-05, 5.0D-02, 4.8D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.822470 2 S pz 99 -0.822478 3 S pz 61 0.791168 2 S py 98 0.791175 3 S py 18 0.597892 1 Pt pz 17 -0.575134 1 Pt py 71 0.201157 2 S pz 108 0.201160 3 S pz 70 -0.193502 2 S py 107 -0.193505 3 S py Vector 35 Occ=0.000000D+00 E=-6.426896D-02 MO Center= 2.4D-05, 1.4D-01, 1.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.375694 1 Pt s 60 -1.368779 2 S px 97 1.368782 3 S px 59 -0.426646 2 S s 96 -0.426639 3 S s 69 0.399460 2 S px 106 -0.399464 3 S px 52 0.310727 2 S s 89 0.310732 3 S s 66 0.151246 2 S px Vector 36 Occ=0.000000D+00 E=-6.240560D-02 MO Center= 2.4D-05, 5.4D-02, 5.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.791997 2 S py 98 -0.791997 3 S py 62 0.761354 2 S pz 99 -0.761355 3 S pz 70 -0.225438 2 S py 107 0.225439 3 S py 71 -0.216714 2 S pz 108 0.216715 3 S pz 16 -0.124764 1 Pt px 60 -0.121768 2 S px Vector 37 Occ=0.000000D+00 E=-6.234168D-02 MO Center= -1.2D-05, 3.1D-02, 3.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.793551 2 S pz 99 0.793541 3 S pz 61 0.762850 2 S py 98 -0.762842 3 S py 71 0.227093 2 S pz 108 -0.227090 3 S pz 70 -0.218307 2 S py 107 0.218305 3 S py 68 0.114246 2 S pz 105 -0.114245 3 S pz Vector 38 Occ=0.000000D+00 E=-5.341104D-02 MO Center= -3.6D-05, 7.9D-02, 7.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.984166 2 S s 96 -1.984138 3 S s 16 1.817039 1 Pt px 60 1.737812 2 S px 97 1.737784 3 S px 52 0.221767 2 S s 89 -0.221773 3 S s 78 -0.203383 2 S dxx 115 0.203383 3 S dxx 69 0.188515 2 S px Vector 39 Occ=0.000000D+00 E= 2.312108D-02 MO Center= 1.7D-06, -1.1D-01, -1.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.605642 1 Pt px 59 4.197858 2 S s 96 -4.197789 3 S s 69 1.709463 2 S px 106 1.709441 3 S px 52 1.409231 2 S s 89 -1.409189 3 S s 60 0.661678 2 S px 97 0.661662 3 S px 78 -0.255129 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.084061D-02 MO Center= 1.5D-05, -3.1D-03, -3.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.791071 1 Pt dyy 36 -0.791069 1 Pt dzz 81 0.274056 2 S dyy 83 -0.274056 2 S dzz 118 0.274056 3 S dyy 120 -0.274056 3 S dzz 28 -0.262911 1 Pt dyy 30 0.262912 1 Pt dzz 22 -0.206322 1 Pt dyy 24 0.206322 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.736971D-02 MO Center= 1.6D-05, -1.8D-03, -1.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.544012 1 Pt dyz 82 0.574484 2 S dyz 119 0.574484 3 S dyz 29 -0.557460 1 Pt dyz 23 -0.437869 1 Pt dyz 76 0.136803 2 S dyz 113 0.136803 3 S dyz 6 -0.100002 1 Pt s 34 0.045381 1 Pt dyy 59 0.028877 2 S s Vector 42 Occ=0.000000D+00 E= 4.665571D-02 MO Center= 1.1D-05, -7.9D-02, -7.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.417768 1 Pt s 59 -5.952211 2 S s 96 -5.952150 3 S s 4 -3.393040 1 Pt s 60 -3.187830 2 S px 97 3.187809 3 S px 34 -3.050850 1 Pt dyy 36 -3.051158 1 Pt dzz 31 -2.716289 1 Pt dxx 25 -1.724160 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.890484D-02 MO Center= 2.5D-05, 5.4D-03, 5.2D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347970 1 Pt dxz 32 1.297230 1 Pt dxy 71 -0.478928 2 S pz 108 0.478925 3 S pz 70 0.460901 2 S py 107 -0.460897 3 S py 27 0.397218 1 Pt dxz 80 0.391280 2 S dxz 117 0.391284 3 S dxz 26 -0.382266 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.956379D-02 MO Center= 3.1D-05, 5.4D-02, 5.2D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.345952 1 Pt dxy 33 1.295289 1 Pt dxz 16 1.050868 1 Pt px 59 0.684051 2 S s 96 -0.684380 3 S s 70 0.474304 2 S py 107 -0.474301 3 S py 71 0.456448 2 S pz 108 -0.456449 3 S pz 26 -0.394053 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.137529D-01 MO Center= 3.7D-05, 3.1D-02, 3.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.542623 2 S dyy 83 -0.542621 2 S dzz 118 -0.542626 3 S dyy 120 0.542628 3 S dzz 75 0.124642 2 S dyy 77 -0.124642 2 S dzz 112 -0.124643 3 S dyy 114 0.124643 3 S dzz 40 -0.064752 1 Pt fxyy 42 0.064752 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.138195D-01 MO Center= 3.6D-05, 3.1D-02, 3.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.085324 2 S dyz 119 -1.085332 3 S dyz 76 0.249318 2 S dyz 113 -0.249320 3 S dyz 41 -0.125220 1 Pt fxyz 79 0.043147 2 S dxy 116 0.043150 3 S dxy 80 0.041525 2 S dxz 117 0.041528 3 S dxz Vector 47 Occ=0.000000D+00 E= 1.143372D-01 MO Center= 1.0D-04, 2.7D-02, 2.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.401692 1 Pt s 52 -3.269578 2 S s 89 -3.269599 3 S s 69 -2.607439 2 S px 106 2.607475 3 S px 60 1.982708 2 S px 97 -1.982789 3 S px 6 -1.510121 1 Pt s 4 -1.471329 1 Pt s 31 1.416311 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271802D-01 MO Center= -6.4D-05, 1.7D-02, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.673304 2 S s 96 -2.673248 3 S s 16 2.415639 1 Pt px 60 2.325957 2 S px 97 2.325893 3 S px 69 -1.165521 2 S px 106 -1.165451 3 S px 52 -0.813375 2 S s 89 0.813256 3 S s 13 -0.775285 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.314690D-01 MO Center= 1.7D-05, 3.1D-02, 3.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.269877 2 S pz 108 -1.269869 3 S pz 70 1.221907 2 S py 107 1.221913 3 S py 62 0.866226 2 S pz 99 0.866216 3 S pz 61 -0.833498 2 S py 98 -0.833507 3 S py 68 0.423965 2 S pz 105 0.423962 3 S pz Vector 50 Occ=0.000000D+00 E= 1.314932D-01 MO Center= 1.7D-05, 1.2D-01, 1.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.260659 2 S py 107 1.260647 3 S py 71 1.213046 2 S pz 108 1.213034 3 S pz 61 -0.865152 2 S py 98 -0.865138 3 S py 62 -0.832477 2 S pz 99 -0.832463 3 S pz 67 -0.420168 2 S py 104 -0.420164 3 S py Vector 51 Occ=0.000000D+00 E= 1.572359D-01 MO Center= 2.2D-05, 3.0D-02, 2.9D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.457636 2 S pz 108 1.457652 3 S pz 70 1.403114 2 S py 107 -1.403123 3 S py 62 1.150948 2 S pz 99 -1.150944 3 S pz 61 -1.107893 2 S py 98 1.107891 3 S py 68 0.459206 2 S pz 105 -0.459212 3 S pz Vector 52 Occ=0.000000D+00 E= 1.573451D-01 MO Center= 1.6D-05, 5.8D-02, 5.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.455238 2 S py 107 -1.455246 3 S py 71 1.400803 2 S pz 108 -1.400814 3 S pz 61 -1.147780 2 S py 98 1.147780 3 S py 62 -1.104847 2 S pz 99 1.104849 3 S pz 67 -0.458293 2 S py 104 0.458295 3 S py Vector 53 Occ=0.000000D+00 E= 1.638465D-01 MO Center= 2.6D-05, 4.2D-02, 4.1D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.912558 1 Pt s 4 -3.594683 1 Pt s 31 -3.071616 1 Pt dxx 28 -1.723001 1 Pt dyy 30 -1.721805 1 Pt dzz 34 -1.646435 1 Pt dyy 36 -1.650177 1 Pt dzz 69 1.625539 2 S px 106 -1.625520 3 S px 59 1.570203 2 S s Vector 54 Occ=0.000000D+00 E= 1.686659D-01 MO Center= 5.7D-06, -8.1D-02, -7.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.723473 1 Pt pz 17 0.696228 1 Pt py 80 0.636372 2 S dxz 117 -0.636372 3 S dxz 79 -0.612408 2 S dxy 116 0.612407 3 S dxy 15 0.434841 1 Pt pz 14 -0.418465 1 Pt py 71 0.364200 2 S pz 108 0.364155 3 S pz Vector 55 Occ=0.000000D+00 E= 1.702370D-01 MO Center= -1.0D-05, -7.1D-02, -6.8D-02, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.233506 1 Pt s 4 -2.033866 1 Pt s 31 -1.399244 1 Pt dxx 6 1.193554 1 Pt s 52 -1.093569 2 S s 89 -1.093560 3 S s 34 -1.043322 1 Pt dyy 36 -1.031127 1 Pt dzz 28 -0.964972 1 Pt dyy 30 -0.968715 1 Pt dzz Vector 56 Occ=0.000000D+00 E= 1.767506D-01 MO Center= 1.2D-07, 1.2D-01, 1.2D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.619453 1 Pt dyy 36 -0.619469 1 Pt dzz 81 -0.440975 2 S dyy 83 0.440980 2 S dzz 118 -0.440970 3 S dyy 120 0.440974 3 S dzz 18 -0.281328 1 Pt pz 17 0.270752 1 Pt py 80 0.258912 2 S dxz 117 -0.258912 3 S dxz Vector 57 Occ=0.000000D+00 E= 1.792626D-01 MO Center= -1.3D-06, 1.0D-01, 9.7D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.312577 1 Pt dyz 82 -0.891772 2 S dyz 119 -0.891762 3 S dyz 29 -0.387125 1 Pt dyz 5 0.338173 1 Pt s 6 0.287770 1 Pt s 23 -0.261640 1 Pt dyz 4 -0.221383 1 Pt s 17 0.222171 1 Pt py 18 0.213819 1 Pt pz Vector 58 Occ=0.000000D+00 E= 1.829841D-01 MO Center= 4.5D-05, 6.9D-02, 6.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.502221 1 Pt px 59 2.000285 2 S s 96 -2.000283 3 S s 69 1.948441 2 S px 106 1.948441 3 S px 52 -0.879561 2 S s 89 0.879628 3 S s 78 0.559542 2 S dxx 115 -0.559552 3 S dxx 66 -0.530569 2 S px Vector 59 Occ=0.000000D+00 E= 3.457539D-01 MO Center= 2.1D-04, -1.1D-01, -1.1D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.829467 1 Pt px 52 7.661189 2 S s 89 -7.662172 3 S s 59 3.554747 2 S s 96 -3.553136 3 S s 69 2.769826 2 S px 106 2.770113 3 S px 51 -2.058975 2 S s 88 2.059297 3 S s 81 -1.294206 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.478949D-01 MO Center= -1.8D-04, -5.8D-02, -5.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.219087 1 Pt s 5 8.883056 1 Pt s 4 -7.947160 1 Pt s 34 -6.094120 1 Pt dyy 36 -6.094209 1 Pt dzz 59 -5.291628 2 S s 96 -5.292696 3 S s 31 -4.958199 1 Pt dxx 25 -3.814278 1 Pt dxx 52 3.699677 2 S s Vector 61 Occ=0.000000D+00 E= 3.763244D-01 MO Center= 3.9D-05, -9.5D-03, -9.1D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.019794 1 Pt pz 14 1.943820 1 Pt py 12 0.843052 1 Pt pz 11 -0.811341 1 Pt py 18 0.733004 1 Pt pz 17 -0.705433 1 Pt py 62 -0.473425 2 S pz 99 -0.473447 3 S pz 39 0.461319 1 Pt fxxz 61 0.455617 2 S py Vector 62 Occ=0.000000D+00 E= 3.771483D-01 MO Center= 2.7D-05, -7.4D-02, -7.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.756076 1 Pt s 5 2.960086 1 Pt s 4 -2.331340 1 Pt s 14 -1.947748 1 Pt py 15 -1.874490 1 Pt pz 34 -1.684613 1 Pt dyy 36 -1.684423 1 Pt dzz 59 -1.403321 2 S s 96 -1.403223 3 S s 31 -1.232028 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.010995D-01 MO Center= -6.2D-06, -2.5D-03, -2.4D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.153048 1 Pt dxz 32 2.071979 1 Pt dxy 71 -0.946184 2 S pz 108 0.946160 3 S pz 70 0.910558 2 S py 107 -0.910533 3 S py 80 -0.812248 2 S dxz 117 -0.812235 3 S dxz 79 0.781665 2 S dxy 116 0.781651 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.029586D-01 MO Center= 4.5D-06, 7.6D-02, 7.3D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.160776 1 Pt dxy 33 2.079417 1 Pt dxz 16 1.783626 1 Pt px 52 1.406494 2 S s 89 -1.406843 3 S s 70 0.923441 2 S py 107 -0.923420 3 S py 71 0.888672 2 S pz 108 -0.888649 3 S pz 79 0.801875 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.210808D-01 MO Center= 1.8D-05, 5.9D-02, 5.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.821156 1 Pt s 4 -3.687484 1 Pt s 31 -2.967526 1 Pt dxx 6 2.799131 1 Pt s 28 -1.676510 1 Pt dyy 30 -1.676496 1 Pt dzz 34 -1.377216 1 Pt dyy 36 -1.377304 1 Pt dzz 25 -1.224301 1 Pt dxx 69 -0.797004 2 S px Vector 66 Occ=0.000000D+00 E= 5.442077D-01 MO Center= 4.5D-05, -2.3D-02, -2.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.915988 2 S s 89 -8.915985 3 S s 31 8.592261 1 Pt dxx 6 -3.785587 1 Pt s 69 -3.248293 2 S px 106 3.248313 3 S px 5 3.060453 1 Pt s 60 1.628227 2 S px 97 -1.628250 3 S px 51 1.586335 2 S s Vector 67 Occ=0.000000D+00 E= 7.126810D-01 MO Center= -7.2D-07, -7.2D-03, -6.9D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.545363 1 Pt px 52 3.086834 2 S s 89 -3.086732 3 S s 69 1.583763 2 S px 106 1.583724 3 S px 10 -1.348967 1 Pt px 16 1.173267 1 Pt px 51 -1.043878 2 S s 88 1.043864 3 S s 37 -0.833610 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.237089D-01 MO Center= 1.2D-05, -1.8D-02, -1.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.855862 1 Pt s 4 -23.264155 1 Pt s 6 14.523382 1 Pt s 25 -12.285196 1 Pt dxx 28 -11.908092 1 Pt dyy 30 -11.908085 1 Pt dzz 31 -9.314224 1 Pt dxx 34 -8.285741 1 Pt dyy 36 -8.285755 1 Pt dzz 3 4.516500 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107211D+00 MO Center= 1.5D-05, -1.6D-02, -1.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442811 1 Pt dyy 30 -1.442810 1 Pt dzz 22 -0.948689 1 Pt dyy 24 0.948689 1 Pt dzz 34 -0.689843 1 Pt dyy 36 0.689844 1 Pt dzz 29 -0.110695 1 Pt dyz 23 0.072785 1 Pt dyz 35 0.052926 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.126813D+00 MO Center= 1.4D-05, -1.6D-02, -1.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873096 1 Pt dyz 23 -1.914245 1 Pt dyz 35 -1.364380 1 Pt dyz 28 0.064096 1 Pt dyy 30 -0.046118 1 Pt dzz 22 -0.037871 1 Pt dyy 24 0.035561 1 Pt dzz 82 0.034481 2 S dyz 119 0.034481 3 S dyz 36 0.033097 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.129554D+00 MO Center= 6.5D-05, -2.5D-02, -2.4D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.820846 2 S s 89 -5.821046 3 S s 16 3.543409 1 Pt px 81 -1.853631 2 S dyy 83 -1.853626 2 S dzz 118 1.853705 3 S dyy 120 1.853701 3 S dzz 78 -1.693478 2 S dxx 115 1.693541 3 S dxx 69 1.239368 2 S px Vector 72 Occ=0.000000D+00 E= 1.143827D+00 MO Center= 2.8D-05, -1.1D-03, -1.0D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.119160 1 Pt dxz 26 2.039363 1 Pt dxy 21 1.330693 1 Pt dxz 33 1.306787 1 Pt dxz 20 -1.280586 1 Pt dxy 32 -1.257580 1 Pt dxy 68 0.254348 2 S pz 105 -0.254361 3 S pz 67 -0.244771 2 S py 104 0.244783 3 S py Vector 73 Occ=0.000000D+00 E= 1.145194D+00 MO Center= 2.4D-05, 4.0D-02, 3.8D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.051469 1 Pt dxy 27 1.974221 1 Pt dxz 52 -1.469426 2 S s 89 1.469442 3 S s 20 -1.282694 1 Pt dxy 32 -1.288102 1 Pt dxy 21 -1.234394 1 Pt dxz 33 -1.239599 1 Pt dxz 16 -1.151410 1 Pt px 59 -0.430043 2 S s Vector 74 Occ=0.000000D+00 E= 1.165031D+00 MO Center= -6.2D-06, 4.0D-02, 3.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.597157 1 Pt s 38 -1.514154 1 Pt fxxy 39 -1.457189 1 Pt fxxz 6 1.305320 1 Pt s 4 -1.172202 1 Pt s 52 1.080973 2 S s 89 1.080798 3 S s 31 -0.791178 1 Pt dxx 28 -0.539879 1 Pt dyy 30 -0.542380 1 Pt dzz Vector 75 Occ=0.000000D+00 E= 1.165345D+00 MO Center= -5.2D-06, -3.3D-03, -3.2D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.525612 1 Pt fxxz 38 1.468215 1 Pt fxxy 43 -0.406859 1 Pt fyyy 46 0.408344 1 Pt fzzz 68 -0.403977 2 S pz 105 -0.403966 3 S pz 65 0.387080 2 S pz 67 0.388779 2 S py 102 0.387069 3 S pz 104 0.388768 3 S py Vector 76 Occ=0.000000D+00 E= 1.173565D+00 MO Center= 1.5D-05, -3.0D-02, -2.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.922157 1 Pt fxyy 42 -1.922157 1 Pt fxzz 27 0.149177 1 Pt dxz 41 -0.147471 1 Pt fxyz 26 -0.143569 1 Pt dxy 33 -0.116269 1 Pt dxz 32 0.111898 1 Pt dxy 21 -0.088901 1 Pt dxz 20 0.085559 1 Pt dxy 75 0.058215 2 S dyy Vector 77 Occ=0.000000D+00 E= 1.192201D+00 MO Center= 1.4D-05, -2.6D-02, -2.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.847203 1 Pt fxyz 76 0.119589 2 S dyz 113 -0.119587 3 S dyz 26 -0.106074 1 Pt dxy 27 -0.102085 1 Pt dxz 32 0.089485 1 Pt dxy 33 0.086121 1 Pt dxz 42 -0.077076 1 Pt fxzz 40 0.070506 1 Pt fxyy 20 0.061702 1 Pt dxy Vector 78 Occ=0.000000D+00 E= 1.206961D+00 MO Center= 1.5D-05, 1.2D-03, 1.2D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.317100 1 Pt s 6 3.168530 1 Pt s 4 -2.346329 1 Pt s 52 1.850324 2 S s 89 1.850329 3 S s 44 1.712308 1 Pt fyyz 45 1.528800 1 Pt fyzz 25 -1.291771 1 Pt dxx 31 -1.174915 1 Pt dxx 34 -1.153617 1 Pt dyy Vector 79 Occ=0.000000D+00 E= 1.207171D+00 MO Center= 1.4D-05, -1.7D-02, -1.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778002 1 Pt fyzz 44 -1.589193 1 Pt fyyz 43 -0.549999 1 Pt fyyy 46 0.485394 1 Pt fzzz 39 0.258999 1 Pt fxxz 38 -0.249247 1 Pt fxxy 68 0.081272 2 S pz 105 0.081271 3 S pz 67 -0.078212 2 S py 104 -0.078211 3 S py Vector 80 Occ=0.000000D+00 E= 1.210694D+00 MO Center= -4.3D-05, -6.3D-02, -6.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.987128 1 Pt s 6 11.625693 1 Pt s 4 -8.459079 1 Pt s 52 6.573581 2 S s 89 6.573282 3 S s 25 -4.741131 1 Pt dxx 34 -4.205060 1 Pt dyy 36 -4.205228 1 Pt dzz 31 -4.123495 1 Pt dxx 28 -3.727455 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320753D+00 MO Center= 5.1D-05, 2.8D-02, 2.7D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.713090 2 S s 89 -5.713232 3 S s 16 2.016862 1 Pt px 78 -1.910567 2 S dxx 115 1.910604 3 S dxx 81 -1.895759 2 S dyy 83 -1.895749 2 S dzz 118 1.895797 3 S dyy 120 1.895788 3 S dzz 50 -0.771112 2 S s Vector 82 Occ=0.000000D+00 E= 1.416192D+00 MO Center= 1.5D-04, 2.8D-02, 2.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993363 2 S pz 105 0.993421 3 S pz 67 0.955994 2 S py 104 -0.956051 3 S py 65 0.881109 2 S pz 102 -0.881161 3 S pz 64 -0.847963 2 S py 101 0.848013 3 S py 71 0.841697 2 S pz 108 -0.841739 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416426D+00 MO Center= 1.5D-04, 2.4D-02, 2.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.992502 2 S py 104 -0.992563 3 S py 68 0.955166 2 S pz 105 -0.955225 3 S pz 64 -0.880234 2 S py 101 0.880288 3 S py 65 -0.847121 2 S pz 102 0.847173 3 S pz 70 -0.840671 2 S py 107 0.840714 3 S py Vector 84 Occ=0.000000D+00 E= 1.435998D+00 MO Center= -1.2D-04, 3.1D-02, 2.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.925178 2 S py 104 -0.925114 3 S py 68 -0.890345 2 S pz 105 -0.890284 3 S pz 38 0.843988 1 Pt fxxy 64 0.819085 2 S py 101 0.819029 3 S py 39 0.812211 1 Pt fxxz 65 0.788247 2 S pz 102 0.788193 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436255D+00 MO Center= -1.1D-04, 2.3D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924245 2 S pz 105 0.924184 3 S pz 67 -0.889447 2 S py 104 -0.889388 3 S py 39 -0.847225 1 Pt fxxz 38 0.815327 1 Pt fxxy 65 -0.818258 2 S pz 102 -0.818204 3 S pz 64 0.787451 2 S py 101 0.787399 3 S py Vector 86 Occ=0.000000D+00 E= 1.528416D+00 MO Center= -3.9D-06, -6.3D-03, -6.1D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.436372 1 Pt s 4 -11.327977 1 Pt s 31 -8.028936 1 Pt dxx 6 7.773008 1 Pt s 52 6.782106 2 S s 89 6.782043 3 S s 28 -6.344839 1 Pt dyy 30 -6.344849 1 Pt dzz 25 -3.851690 1 Pt dxx 34 -3.602246 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.725050D+00 MO Center= 8.9D-05, 1.7D-02, 1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.992765 2 S s 89 -2.992823 3 S s 16 1.458778 1 Pt px 69 1.411315 2 S px 106 1.411356 3 S px 66 -1.279074 2 S px 103 -1.279126 3 S px 81 -1.021022 2 S dyy 83 -1.021068 2 S dzz 118 1.021047 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807622D+00 MO Center= -4.9D-05, 2.2D-02, 2.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.679724 1 Pt s 4 -5.500117 1 Pt s 28 -3.713410 1 Pt dyy 30 -3.713482 1 Pt dzz 6 3.078100 1 Pt s 34 -1.915835 1 Pt dyy 36 -1.915832 1 Pt dzz 31 -1.849898 1 Pt dxx 25 -1.707687 1 Pt dxx 52 1.567429 2 S s Vector 89 Occ=0.000000D+00 E= 1.817149D+00 MO Center= 1.4D-04, 3.1D-02, 3.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674007 2 S dyy 77 -0.674007 2 S dzz 112 -0.674041 3 S dyy 114 0.674041 3 S dzz 81 -0.423145 2 S dyy 83 0.423145 2 S dzz 118 0.423167 3 S dyy 120 -0.423167 3 S dzz 40 -0.193818 1 Pt fxyy 42 0.193818 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817258D+00 MO Center= 1.4D-04, 3.1D-02, 3.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.347736 2 S dyz 113 -1.347806 3 S dyz 82 -0.846237 2 S dyz 119 0.846282 3 S dyz 41 -0.397189 1 Pt fxyz 73 0.036309 2 S dxy 110 0.036311 3 S dxy 74 0.034945 2 S dxz 111 0.034946 3 S dxz 77 -0.026620 2 S dzz Vector 91 Occ=0.000000D+00 E= 1.829836D+00 MO Center= -1.0D-04, 2.9D-02, 2.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677258 2 S dyy 77 -0.677258 2 S dzz 112 0.677223 3 S dyy 114 -0.677223 3 S dzz 81 -0.436252 2 S dyy 83 0.436252 2 S dzz 118 -0.436230 3 S dyy 120 0.436231 3 S dzz 34 0.121677 1 Pt dyy 36 -0.121676 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829841D+00 MO Center= -1.0D-04, 2.9D-02, 2.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354493 2 S dyz 113 1.354423 3 S dyz 82 -0.872516 2 S dyz 119 -0.872471 3 S dyz 35 0.243967 1 Pt dyz 29 -0.120149 1 Pt dyz 23 0.040313 1 Pt dyz 5 -0.038748 1 Pt s 73 0.026339 2 S dxy 110 -0.026337 3 S dxy Vector 93 Occ=0.000000D+00 E= 1.933694D+00 MO Center= 7.5D-05, 2.6D-02, 2.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941578 2 S dxz 111 0.941603 3 S dxz 73 0.906121 2 S dxy 110 -0.906146 3 S dxy 39 -0.781814 1 Pt fxxz 38 0.752373 1 Pt fxxy 80 0.675515 2 S dxz 117 -0.675535 3 S dxz 79 -0.650078 2 S dxy 116 0.650096 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.935067D+00 MO Center= 7.5D-05, 2.5D-02, 2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.938430 2 S dxy 110 -0.938456 3 S dxy 74 0.903092 2 S dxz 111 -0.903117 3 S dxz 5 0.832681 1 Pt s 38 0.774347 1 Pt fxxy 39 0.745188 1 Pt fxxz 79 -0.675310 2 S dxy 116 0.675330 3 S dxy 6 0.664569 1 Pt s Vector 95 Occ=0.000000D+00 E= 1.998604D+00 MO Center= -3.7D-05, 2.9D-02, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990274 2 S dxz 111 -0.990250 3 S dxz 73 0.952982 2 S dxy 110 0.952959 3 S dxy 80 0.828529 2 S dxz 117 0.828510 3 S dxz 79 -0.797328 2 S dxy 116 -0.797310 3 S dxy 33 0.627474 1 Pt dxz 32 -0.603844 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998888D+00 MO Center= -3.7D-05, 2.8D-02, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.989255 2 S dxy 110 0.989230 3 S dxy 74 0.952001 2 S dxz 111 0.951978 3 S dxz 79 -0.828055 2 S dxy 116 -0.828035 3 S dxy 80 -0.796872 2 S dxz 117 -0.796853 3 S dxz 32 -0.632645 1 Pt dxy 33 -0.608821 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190314D+00 MO Center= 1.4D-05, -1.5D-02, -1.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.276141 1 Pt pz 14 3.153399 1 Pt py 44 1.985814 1 Pt fyyz 46 1.970698 1 Pt fzzz 45 -1.913227 1 Pt fyzz 43 -1.896261 1 Pt fyyy 39 1.771511 1 Pt fxxz 38 -1.705141 1 Pt fxxy 12 0.663695 1 Pt pz 11 -0.638829 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190415D+00 MO Center= 1.7D-05, -2.1D-02, -2.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.269621 1 Pt py 15 3.147126 1 Pt pz 45 -1.981079 1 Pt fyzz 43 -1.966446 1 Pt fyyy 44 -1.908613 1 Pt fyyz 46 -1.892189 1 Pt fzzz 38 -1.772876 1 Pt fxxy 39 -1.706455 1 Pt fxxz 11 -0.662122 1 Pt py 12 -0.637315 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203607D+00 MO Center= 1.5D-05, 2.2D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926661 1 Pt px 13 1.429933 1 Pt px 52 1.327048 2 S s 89 -1.327054 3 S s 59 1.051396 2 S s 96 -1.051367 3 S s 51 -0.801872 2 S s 78 0.800163 2 S dxx 88 0.801858 3 S s 115 -0.800144 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352104D+00 MO Center= 9.9D-06, 5.3D-03, 5.1D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.475291 1 Pt s 4 -4.573373 1 Pt s 28 -3.351671 1 Pt dyy 30 -3.351741 1 Pt dzz 52 -2.467656 2 S s 89 -2.467639 3 S s 6 1.740973 1 Pt s 66 -1.724889 2 S px 103 1.724857 3 S px 34 -1.484627 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506784D+00 MO Center= 3.0D-05, -1.4D-02, -1.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.135769 1 Pt px 40 -3.986568 1 Pt fxyy 42 -3.986696 1 Pt fxzz 37 -2.961907 1 Pt fxxx 10 -1.801124 1 Pt px 16 -0.807843 1 Pt px 66 0.662715 2 S px 103 0.662734 3 S px 78 0.645364 2 S dxx 115 -0.645386 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.546980D+00 MO Center= 6.2D-06, -4.7D-03, -4.5D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.908415 1 Pt s 25 -6.322320 1 Pt dxx 28 -5.570192 1 Pt dyy 30 -5.570165 1 Pt dzz 3 -4.511567 1 Pt s 31 -3.284319 1 Pt dxx 6 2.200431 1 Pt s 34 -2.178347 1 Pt dyy 36 -2.178350 1 Pt dzz 52 1.177322 2 S s Vector 103 Occ=0.000000D+00 E= 3.569255D+00 MO Center= 8.0D-05, 2.9D-02, 2.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.009593 1 Pt s 6 5.943920 1 Pt s 51 5.529368 2 S s 88 5.529514 3 S s 52 5.315436 2 S s 89 5.315575 3 S s 4 -4.480336 1 Pt s 28 -2.741859 1 Pt dyy 30 -2.741870 1 Pt dzz 31 -2.619051 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585245D+00 MO Center= -4.3D-05, 2.7D-02, 2.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.760073 2 S s 89 -5.759917 3 S s 51 5.410128 2 S s 88 -5.409983 3 S s 81 -2.602398 2 S dyy 83 -2.602380 2 S dzz 118 2.602329 3 S dyy 120 2.602312 3 S dzz 78 -2.491238 2 S dxx 115 2.491169 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196111D+01 MO Center= 9.8D-05, 3.0D-02, 2.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646598 2 S s 88 3.646723 3 S s 5 2.661089 1 Pt s 6 2.464942 1 Pt s 52 2.408521 2 S s 89 2.408602 3 S s 49 -2.251664 2 S s 86 -2.251741 3 S s 4 -1.853166 1 Pt s 72 -1.687650 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197891D+01 MO Center= -6.1D-05, 3.0D-02, 2.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627213 2 S s 88 -3.627089 3 S s 52 2.582354 2 S s 89 -2.582265 3 S s 49 -2.252804 2 S s 86 2.252726 3 S s 72 -1.708061 2 S dxx 109 1.708003 3 S dxx 75 -1.698763 2 S dyy 77 -1.698765 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314658D+01 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.032256 1 Pt s 3 -13.985616 1 Pt s 19 -11.333223 1 Pt dxx 22 -11.375562 1 Pt dyy 24 -11.375563 1 Pt dzz 2 -6.332354 1 Pt s 1 2.405060 1 Pt s 5 1.785054 1 Pt s 25 -0.841208 1 Pt dxx 6 -0.809073 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698270D+01 MO Center= 1.4D-04, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700447 2 S pz 95 -0.700483 3 S pz 57 0.674047 2 S py 94 0.674082 3 S py 55 0.617175 2 S pz 92 0.617207 3 S pz 54 -0.593913 2 S py 91 -0.593944 3 S py 65 0.478999 2 S pz 102 0.479023 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698278D+01 MO Center= 1.4D-04, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699912 2 S py 94 0.699948 3 S py 58 0.673532 2 S pz 95 0.673567 3 S pz 54 -0.616700 2 S py 91 -0.616733 3 S py 55 -0.593457 2 S pz 92 -0.593488 3 S pz 64 -0.478644 2 S py 101 -0.478669 3 S py Vector 110 Occ=0.000000D+00 E= 1.699215D+01 MO Center= -1.0D-04, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701024 2 S pz 95 0.700988 3 S pz 57 0.674618 2 S py 94 -0.674583 3 S py 55 0.617265 2 S pz 92 -0.617233 3 S pz 54 -0.594014 2 S py 91 0.593983 3 S py 65 0.481339 2 S pz 102 -0.481314 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699229D+01 MO Center= -1.0D-04, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700846 2 S py 94 -0.700810 3 S py 58 0.674447 2 S pz 95 -0.674412 3 S pz 54 -0.617103 2 S py 91 0.617071 3 S py 55 -0.593858 2 S pz 92 0.593827 3 S pz 64 -0.481241 2 S py 101 0.481216 3 S py Vector 112 Occ=0.000000D+00 E= 1.714356D+01 MO Center= 4.5D-05, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984158 2 S px 93 0.984169 3 S px 53 -0.857715 2 S px 90 -0.857724 3 S px 63 -0.721254 2 S px 100 -0.721262 3 S px 66 0.504865 2 S px 103 0.504870 3 S px 13 0.396144 1 Pt px 69 -0.273743 2 S px Vector 113 Occ=0.000000D+00 E= 1.735266D+01 MO Center= -7.9D-06, 2.8D-02, 2.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.000803 2 S px 93 -1.000791 3 S px 31 -0.897427 1 Pt dxx 52 0.864621 2 S s 89 0.864616 3 S s 53 -0.859214 2 S px 90 0.859204 3 S px 63 -0.804682 2 S px 100 0.804673 3 S px 66 0.768352 2 S px Vector 114 Occ=0.000000D+00 E= 4.932324D+01 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100951 1 Pt pz 11 2.984487 1 Pt py 9 2.351675 1 Pt pz 8 -2.263352 1 Pt py 44 2.014964 1 Pt fyyz 46 2.014962 1 Pt fzzz 39 2.001310 1 Pt fxxz 43 -1.939285 1 Pt fyyy 45 -1.939288 1 Pt fyzz 38 -1.926145 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932572D+01 MO Center= 1.5D-05, -1.6D-02, -1.6D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100594 1 Pt py 12 2.984144 1 Pt pz 8 -2.351698 1 Pt py 9 -2.263374 1 Pt pz 43 -2.015652 1 Pt fyyy 45 -2.015635 1 Pt fyzz 38 -2.001610 1 Pt fxxy 44 -1.939930 1 Pt fyyz 46 -1.939950 1 Pt fzzz 39 -1.926434 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027089D+01 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.120848 1 Pt px 13 3.339248 1 Pt px 7 -3.274282 1 Pt px 40 -3.157110 1 Pt fxyy 42 -3.157122 1 Pt fxzz 37 -3.049235 1 Pt fxxx 16 -0.440470 1 Pt px 59 -0.344399 2 S s 96 0.344393 3 S s 52 0.238944 2 S s Vector 117 Occ=0.000000D+00 E= 7.954121D+01 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389832 1 Pt s 2 -9.888128 1 Pt s 19 -9.581340 1 Pt dxx 22 -9.593631 1 Pt dyy 24 -9.593631 1 Pt dzz 3 -9.029934 1 Pt s 1 4.699736 1 Pt s 5 -1.056992 1 Pt s 6 -0.704287 1 Pt s 31 0.328785 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942236D+02 MO Center= 9.7D-05, 3.0D-02, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378201 2 S s 85 1.378248 3 S s 49 -1.226893 2 S s 86 -1.226935 3 S s 47 -1.098502 2 S s 84 -1.098540 3 S s 51 0.832331 2 S s 88 0.832359 3 S s 5 0.610531 1 Pt s 50 0.610515 2 S s Vector 119 Occ=0.000000D+00 E= 1.942408D+02 MO Center= -6.1D-05, 3.0D-02, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378401 2 S s 85 -1.378354 3 S s 49 -1.227787 2 S s 86 1.227745 3 S s 47 -1.098572 2 S s 84 1.098535 3 S s 51 0.827509 2 S s 88 -0.827481 3 S s 50 0.607899 2 S s 87 -0.607878 3 S s Vector 120 Occ=0.000000D+00 E= 2.981046D+02 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.692582 1 Pt s 2 -4.558465 1 Pt s 19 -3.884703 1 Pt dxx 22 -3.888917 1 Pt dyy 24 -3.888917 1 Pt dzz 3 -3.531422 1 Pt s 1 3.417779 1 Pt s 5 -0.514259 1 Pt s 6 -0.285523 1 Pt s 28 0.152509 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913768D+01 MO Center= 2.0D+00, 3.0D-02, 2.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.630771 3 S s 84 0.396264 3 S s 48 -0.173361 2 S s 47 -0.108909 2 S s Vector 2 Occ=1.000000D+00 E=-8.913768D+01 MO Center= -2.0D+00, 3.0D-02, 2.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.630771 2 S s 47 0.396264 2 S s 85 0.173362 3 S s 84 0.108909 3 S s Vector 3 Occ=1.000000D+00 E=-8.218173D+00 MO Center= 3.7D-01, 3.0D-02, 2.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.449844 3 S s 86 0.396434 3 S s 50 -0.383504 2 S s 49 -0.337979 2 S s 85 -0.243924 3 S s 48 0.207957 2 S s 84 -0.091014 3 S s 47 0.077594 2 S s Vector 4 Occ=1.000000D+00 E=-8.218172D+00 MO Center= -3.7D-01, 3.0D-02, 2.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.449911 2 S s 49 0.396442 2 S s 87 0.383583 3 S s 86 0.337988 3 S s 48 -0.243925 2 S s 85 -0.207959 3 S s 47 -0.091014 2 S s 84 -0.077594 3 S s Vector 5 Occ=1.000000D+00 E=-6.175652D+00 MO Center= 5.8D-02, 3.0D-02, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.506055 3 S px 56 0.493594 2 S px 90 -0.270614 3 S px 53 0.263953 2 S px 100 -0.042960 3 S px 63 0.041919 2 S px Vector 6 Occ=1.000000D+00 E=-6.175644D+00 MO Center= -5.8D-02, 3.0D-02, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.506169 2 S px 93 0.493711 3 S px 53 0.270606 2 S px 90 0.263944 3 S px 63 0.042317 2 S px 100 0.041259 3 S px Vector 7 Occ=1.000000D+00 E=-6.174136D+00 MO Center= 7.7D-01, 3.0D-02, 2.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.415948 3 S py 95 0.400377 3 S pz 57 -0.294788 2 S py 58 -0.283760 2 S pz 91 0.221796 3 S py 92 0.213494 3 S pz 54 -0.157191 2 S py 55 -0.151311 2 S pz 101 0.034648 3 S py 102 0.033351 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174135D+00 MO Center= -7.7D-01, 3.0D-02, 2.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.415950 2 S py 58 0.400380 2 S pz 94 0.294804 3 S py 95 0.283751 3 S pz 54 0.221795 2 S py 55 0.213493 2 S pz 91 0.157196 3 S py 92 0.151303 3 S pz 64 0.034628 2 S py 65 0.033331 2 S pz Vector 9 Occ=1.000000D+00 E=-6.174134D+00 MO Center= 7.3D-01, 3.0D-02, 2.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.413377 3 S pz 94 0.397898 3 S py 58 0.298935 2 S pz 57 -0.287759 2 S py 92 -0.220425 3 S pz 91 0.212171 3 S py 55 0.159402 2 S pz 54 -0.153443 2 S py 102 -0.034434 3 S pz 101 0.033145 3 S py Vector 10 Occ=1.000000D+00 E=-6.174133D+00 MO Center= -7.3D-01, 3.0D-02, 2.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.413381 2 S pz 57 0.397902 2 S py 95 -0.298953 3 S pz 94 0.287752 3 S py 55 -0.220425 2 S pz 54 0.212171 2 S py 92 -0.159408 3 S pz 91 0.153436 3 S py 65 -0.034414 2 S pz 64 0.033125 2 S py Vector 11 Occ=1.000000D+00 E=-4.217908D+00 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031015 1 Pt s 2 -0.899753 1 Pt s 1 0.304431 1 Pt s 4 0.304908 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466776D+00 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355305 1 Pt py 12 0.341936 1 Pt pz 8 0.330611 1 Pt py 9 0.318171 1 Pt pz 14 0.083644 1 Pt py 15 0.080496 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466383D+00 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355301 1 Pt pz 11 -0.341932 1 Pt py 9 0.330618 1 Pt pz 8 -0.318178 1 Pt py 15 0.083685 1 Pt pz 14 -0.080536 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.442092D+00 MO Center= 1.4D-05, -1.7D-02, -1.6D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489054 1 Pt px 7 0.457652 1 Pt px 13 0.124062 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.987589D-01 MO Center= -1.0D-05, 2.2D-02, 2.2D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460368 2 S s 88 0.460361 3 S s 50 -0.238238 2 S s 87 -0.238234 3 S s 52 0.210842 2 S s 89 0.210839 3 S s 49 -0.152647 2 S s 86 -0.152645 3 S s 3 -0.148903 1 Pt s 25 0.126002 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.752741D-01 MO Center= 5.0D-05, 2.9D-02, 2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492815 2 S s 88 -0.492822 3 S s 50 -0.253405 2 S s 87 0.253409 3 S s 52 0.216806 2 S s 89 -0.216809 3 S s 49 -0.162507 2 S s 86 0.162509 3 S s 10 0.082910 1 Pt px 48 0.074620 2 S s Vector 17 Occ=1.000000D+00 E=-6.178081D-01 MO Center= 6.1D-06, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415859 1 Pt dxx 25 0.295257 1 Pt dxx 66 0.276051 2 S px 103 -0.276049 3 S px 22 -0.217078 1 Pt dyy 24 -0.216991 1 Pt dzz 51 -0.170650 2 S s 88 -0.170648 3 S s 3 -0.157978 1 Pt s 63 0.142930 2 S px Vector 18 Occ=1.000000D+00 E=-5.753172D-01 MO Center= 1.8D-05, -1.5D-02, -1.5D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228011 1 Pt dyz 29 0.591841 1 Pt dyz 35 0.174403 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.658033D-01 MO Center= 3.5D-06, -5.4D-03, -5.1D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.754920 1 Pt dxy 21 0.726505 1 Pt dxz 26 0.399454 1 Pt dxy 27 0.384418 1 Pt dxz 32 0.141957 1 Pt dxy 33 0.136613 1 Pt dxz 67 -0.104732 2 S py 104 0.104729 3 S py 68 -0.100790 2 S pz 105 0.100787 3 S pz Vector 20 Occ=1.000000D+00 E=-5.654101D-01 MO Center= 9.9D-06, -9.8D-03, -9.5D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756201 1 Pt dxz 20 0.727737 1 Pt dxy 27 -0.400143 1 Pt dxz 26 0.385082 1 Pt dxy 33 -0.142326 1 Pt dxz 32 0.136969 1 Pt dxy 68 0.106109 2 S pz 105 -0.106107 3 S pz 67 -0.102115 2 S py 104 0.102113 3 S py Vector 21 Occ=1.000000D+00 E=-5.460446D-01 MO Center= 1.3D-05, -1.4D-02, -1.4D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606358 1 Pt dyy 24 -0.606358 1 Pt dzz 28 0.298207 1 Pt dyy 30 -0.298207 1 Pt dzz 34 0.097808 1 Pt dyy 36 -0.097808 1 Pt dzz 23 -0.046520 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.103966D-01 MO Center= 7.9D-05, 1.9D-02, 1.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.426841 2 S px 103 0.426850 3 S px 63 0.207234 2 S px 100 0.207240 3 S px 69 0.181826 2 S px 106 0.181829 3 S px 10 0.170267 1 Pt px 56 -0.141801 2 S px 93 -0.141804 3 S px 16 -0.134413 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.042859D-01 MO Center= -3.5D-05, 2.2D-03, 2.2D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.461349 1 Pt s 3 0.458962 1 Pt s 19 0.454675 1 Pt dxx 2 -0.262436 1 Pt s 22 -0.206808 1 Pt dyy 24 -0.207001 1 Pt dzz 25 0.187314 1 Pt dxx 6 -0.183654 1 Pt s 28 -0.157527 1 Pt dyy 30 -0.157610 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103392D-01 MO Center= 4.4D-05, 1.2D-02, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291093 2 S py 104 0.291096 3 S py 68 0.280119 2 S pz 105 0.280123 3 S pz 70 0.172178 2 S py 107 0.172180 3 S py 71 0.165687 2 S pz 108 0.165689 3 S pz 64 0.139540 2 S py 101 0.139542 3 S py Vector 25 Occ=0.000000D+00 E=-4.103288D-01 MO Center= 4.1D-05, 2.4D-02, 2.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291479 2 S pz 105 -0.291482 3 S pz 67 0.280491 2 S py 104 0.280494 3 S py 71 -0.172833 2 S pz 108 -0.172835 3 S pz 70 0.166318 2 S py 107 0.166319 3 S py 65 -0.139650 2 S pz 102 -0.139652 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672563D-01 MO Center= 4.8D-07, 2.4D-02, 2.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413878 1 Pt dxy 21 0.398298 1 Pt dxz 67 0.286867 2 S py 104 -0.286864 3 S py 68 0.276068 2 S pz 105 -0.276065 3 S pz 26 0.192988 1 Pt dxy 27 0.185723 1 Pt dxz 70 0.184910 2 S py 107 -0.184908 3 S py Vector 27 Occ=0.000000D+00 E=-3.672004D-01 MO Center= 2.4D-06, 2.4D-02, 2.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413884 1 Pt dxz 20 0.398304 1 Pt dxy 68 -0.287378 2 S pz 105 0.287376 3 S pz 67 0.276560 2 S py 104 -0.276558 3 S py 27 -0.192919 1 Pt dxz 26 0.185657 1 Pt dxy 71 -0.185239 2 S pz 108 0.185237 3 S pz Vector 28 Occ=0.000000D+00 E=-2.084620D-01 MO Center= 2.1D-05, -7.2D-02, -7.0D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.324929 1 Pt s 5 0.739659 1 Pt s 19 0.354168 1 Pt dxx 69 -0.353741 2 S px 106 0.353740 3 S px 66 -0.311843 2 S px 103 0.311843 3 S px 3 -0.309499 1 Pt s 52 -0.304060 2 S s 89 -0.304061 3 S s Vector 29 Occ=0.000000D+00 E=-1.751613D-01 MO Center= 1.5D-05, -1.6D-02, -1.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.765241 1 Pt pz 17 0.736412 1 Pt py 15 -0.240784 1 Pt pz 14 0.231713 1 Pt py 12 0.200735 1 Pt pz 11 -0.193172 1 Pt py 71 0.162164 2 S pz 108 0.162163 3 S pz 70 -0.156055 2 S py 107 -0.156054 3 S py Vector 30 Occ=0.000000D+00 E=-1.748991D-01 MO Center= 1.6D-05, 7.3D-02, 7.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.762598 1 Pt py 18 0.733869 1 Pt pz 6 0.300679 1 Pt s 14 0.239033 1 Pt py 15 0.230028 1 Pt pz 11 -0.199363 1 Pt py 12 -0.191852 1 Pt pz 70 -0.161619 2 S py 107 -0.161618 3 S py 71 -0.155530 2 S pz Vector 31 Occ=0.000000D+00 E=-1.142434D-01 MO Center= 2.5D-05, -1.2D-02, -1.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.478978 2 S s 96 -1.478986 3 S s 16 0.475261 1 Pt px 52 -0.376688 2 S s 89 0.376693 3 S s 69 0.311769 2 S px 106 0.311771 3 S px 51 -0.243674 2 S s 88 0.243673 3 S s 50 0.093765 2 S s Vector 32 Occ=0.000000D+00 E=-1.062087D-01 MO Center= 9.4D-06, 1.3D-02, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.451717 2 S s 96 1.451711 3 S s 4 -0.767870 1 Pt s 31 -0.757452 1 Pt dxx 34 -0.555467 1 Pt dyy 36 -0.555469 1 Pt dzz 69 0.464250 2 S px 106 -0.464247 3 S px 3 0.440051 1 Pt s 28 -0.438635 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.662102D-02 MO Center= 7.9D-05, -1.3D-01, -1.3D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.811896 2 S py 98 0.811901 3 S py 62 0.785129 2 S pz 99 0.785132 3 S pz 6 -0.695930 1 Pt s 17 -0.562463 1 Pt py 18 -0.543891 1 Pt pz 60 0.482589 2 S px 97 -0.482674 3 S px 70 -0.245594 2 S py Vector 34 Occ=0.000000D+00 E=-6.636643D-02 MO Center= 3.7D-05, 5.0D-02, 4.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.864599 2 S pz 99 -0.864605 3 S pz 61 0.835586 2 S py 98 0.835591 3 S py 18 0.592812 1 Pt pz 17 -0.572947 1 Pt py 71 0.262351 2 S pz 108 0.262353 3 S pz 70 -0.253541 2 S py 107 -0.253544 3 S py Vector 35 Occ=0.000000D+00 E=-6.429692D-02 MO Center= -1.4D-05, 2.5D-01, 2.4D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.299761 2 S px 97 -1.299742 3 S px 6 -1.173910 1 Pt s 69 -0.425390 2 S px 106 0.425398 3 S px 59 0.318607 2 S s 96 0.318569 3 S s 61 -0.293850 2 S py 98 -0.293834 3 S py 62 -0.282711 2 S pz Vector 36 Occ=0.000000D+00 E=-5.571823D-02 MO Center= 4.1D-05, 2.8D-02, 2.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.846343 2 S py 98 -0.846349 3 S py 62 0.818986 2 S pz 99 -0.818992 3 S pz 70 -0.312382 2 S py 107 0.312385 3 S py 71 -0.302303 2 S pz 108 0.302305 3 S pz 60 -0.254894 2 S px 97 -0.254930 3 S px Vector 37 Occ=0.000000D+00 E=-5.551600D-02 MO Center= -5.4D-07, 3.0D-02, 2.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.855043 2 S pz 99 0.855037 3 S pz 61 0.827304 2 S py 98 -0.827298 3 S py 71 0.318287 2 S pz 108 -0.318286 3 S pz 70 -0.307945 2 S py 107 0.307943 3 S py 68 0.114929 2 S pz 105 -0.114928 3 S pz Vector 38 Occ=0.000000D+00 E=-4.909344D-02 MO Center= -3.4D-05, 1.0D-01, 9.7D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.906966 2 S s 96 -1.906941 3 S s 60 1.762767 2 S px 97 1.762743 3 S px 16 1.566108 1 Pt px 78 -0.153464 2 S dxx 115 0.153464 3 S dxx 66 -0.145275 2 S px 103 -0.145273 3 S px 61 0.119942 2 S py Vector 39 Occ=0.000000D+00 E= 3.096833D-02 MO Center= -1.4D-06, -1.0D-01, -1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.196223 1 Pt px 59 4.653156 2 S s 96 -4.653052 3 S s 69 1.781147 2 S px 106 1.781123 3 S px 52 1.514173 2 S s 89 -1.514132 3 S s 60 0.922582 2 S px 97 0.922548 3 S px 78 -0.214693 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.679373D-02 MO Center= 1.4D-05, -1.2D-02, -1.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.836572 1 Pt dyz 29 -0.568922 1 Pt dyz 6 -0.474113 1 Pt s 23 -0.448629 1 Pt dyz 82 0.313423 2 S dyz 119 0.313421 3 S dyz 59 0.139968 2 S s 96 0.139947 3 S s 34 0.105462 1 Pt dyy 4 0.076013 1 Pt s Vector 41 Occ=0.000000D+00 E= 4.841631D-02 MO Center= 1.8D-05, -6.5D-02, -6.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.541074 1 Pt s 59 -6.093828 2 S s 96 -6.093826 3 S s 60 -3.271727 2 S px 97 3.271719 3 S px 4 -3.232652 1 Pt s 34 -2.982280 1 Pt dyy 36 -2.983918 1 Pt dzz 31 -2.696949 1 Pt dxx 25 -1.638723 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.058930D-02 MO Center= 1.3D-05, -1.2D-02, -1.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917731 1 Pt dyy 36 -0.917737 1 Pt dzz 28 -0.295160 1 Pt dyy 30 0.295157 1 Pt dzz 22 -0.227340 1 Pt dyy 24 0.227341 1 Pt dzz 81 0.160138 2 S dyy 83 -0.160138 2 S dzz 118 0.160138 3 S dyy 120 -0.160138 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.410282D-02 MO Center= 2.2D-05, 1.6D-03, 1.6D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.490499 1 Pt dxz 32 1.434377 1 Pt dxy 71 -0.499742 2 S pz 108 0.499738 3 S pz 70 0.480926 2 S py 107 -0.480922 3 S py 27 0.422953 1 Pt dxz 26 -0.407027 1 Pt dxy 21 0.375603 1 Pt dxz 20 -0.361460 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.454859D-02 MO Center= 2.5D-05, 5.1D-02, 4.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.491234 1 Pt dxy 33 1.435084 1 Pt dxz 16 0.847833 1 Pt px 59 0.574762 2 S s 96 -0.574819 3 S s 70 0.497758 2 S py 107 -0.497754 3 S py 71 0.479015 2 S pz 108 -0.479015 3 S pz 26 -0.420847 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.232682D-01 MO Center= 7.8D-05, 4.2D-02, 4.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.060261 1 Pt s 52 -3.174350 2 S s 89 -3.174362 3 S s 69 -2.791348 2 S px 106 2.791381 3 S px 60 1.871257 2 S px 97 -1.871310 3 S px 31 1.564368 1 Pt dxx 4 -1.350010 1 Pt s 25 -0.879479 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399989D-01 MO Center= -2.8D-05, 2.3D-02, 2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.249087 2 S px 97 2.249056 3 S px 59 1.856911 2 S s 96 -1.856878 3 S s 69 -1.672736 2 S px 106 -1.672706 3 S px 16 1.253720 1 Pt px 52 -0.924988 2 S s 89 0.924919 3 S s 13 -0.759182 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.531746D-01 MO Center= 1.5D-05, 2.7D-02, 2.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.292634 2 S pz 108 -1.292628 3 S pz 70 1.243090 2 S py 107 1.243091 3 S py 62 0.800542 2 S pz 99 0.800537 3 S pz 61 -0.769855 2 S py 98 -0.769857 3 S py 68 0.472319 2 S pz 105 0.472317 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532461D-01 MO Center= 7.5D-06, 1.0D-01, 9.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.287735 2 S py 107 1.287725 3 S py 71 1.238373 2 S pz 108 1.238365 3 S pz 61 -0.801412 2 S py 98 -0.801405 3 S py 62 -0.770695 2 S pz 99 -0.770689 3 S pz 67 -0.469939 2 S py 104 -0.469936 3 S py Vector 49 Occ=0.000000D+00 E= 1.728851D-01 MO Center= -1.2D-05, 3.9D-02, 3.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.459285 1 Pt s 4 -4.633052 1 Pt s 31 -3.607628 1 Pt dxx 34 -2.300717 1 Pt dyy 36 -2.300629 1 Pt dzz 28 -2.206805 1 Pt dyy 30 -2.206817 1 Pt dzz 6 2.142100 1 Pt s 25 -2.056072 1 Pt dxx 69 1.605451 2 S px Vector 50 Occ=0.000000D+00 E= 1.769772D-01 MO Center= 1.9D-05, 3.3D-02, 3.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.464938 2 S pz 108 1.464942 3 S pz 70 1.400653 2 S py 107 -1.400658 3 S py 62 1.121843 2 S pz 99 -1.121842 3 S pz 61 -1.072622 2 S py 98 1.072619 3 S py 68 0.497992 2 S pz 105 -0.497993 3 S pz Vector 51 Occ=0.000000D+00 E= 1.770433D-01 MO Center= 2.7D-05, 5.7D-02, 5.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.462598 2 S py 107 -1.462606 3 S py 71 1.398382 2 S pz 108 -1.398392 3 S pz 61 -1.119288 2 S py 98 1.119282 3 S py 62 -1.070139 2 S pz 99 1.070134 3 S pz 67 -0.497211 2 S py 104 0.497217 3 S py Vector 52 Occ=0.000000D+00 E= 1.985007D-01 MO Center= 3.7D-05, 6.2D-02, 6.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.470415 1 Pt px 59 2.128909 2 S s 96 -2.128908 3 S s 69 1.611870 2 S px 106 1.611869 3 S px 52 -1.119829 2 S s 89 1.119882 3 S s 78 0.665357 2 S dxx 115 -0.665367 3 S dxx 13 -0.522935 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.017929D-01 MO Center= -1.1D-05, 2.8D-02, 2.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.091017 2 S dyz 119 -1.090975 3 S dyz 76 0.238750 2 S dyz 113 -0.238741 3 S dyz 41 -0.157541 1 Pt fxyz 116 0.043549 3 S dxy 79 0.043165 2 S dxy 117 0.041914 3 S dxz 16 0.041530 1 Pt px 80 0.041540 2 S dxz Vector 54 Occ=0.000000D+00 E= 2.019193D-01 MO Center= 1.4D-05, 2.8D-02, 2.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.545590 2 S dyy 83 -0.545591 2 S dzz 118 -0.545582 3 S dyy 120 0.545582 3 S dzz 75 0.119427 2 S dyy 77 -0.119427 2 S dzz 112 -0.119425 3 S dyy 114 0.119425 3 S dzz 40 -0.077074 1 Pt fxyy 42 0.077074 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.021336D-01 MO Center= 7.0D-05, -1.5D-03, -1.5D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.912199 1 Pt s 17 0.782923 1 Pt py 18 0.753954 1 Pt pz 79 -0.689050 2 S dxy 116 0.689026 3 S dxy 5 0.664494 1 Pt s 52 -0.663263 2 S s 80 -0.663560 2 S dxz 89 -0.663279 3 S s 117 0.663537 3 S dxz Vector 56 Occ=0.000000D+00 E= 2.023873D-01 MO Center= 3.6D-05, 1.4D-02, 1.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.781592 1 Pt pz 17 0.752672 1 Pt py 80 0.698887 2 S dxz 117 -0.698873 3 S dxz 79 -0.673022 2 S dxy 116 0.673008 3 S dxy 15 0.620298 1 Pt pz 14 -0.597339 1 Pt py 12 -0.238805 1 Pt pz 11 0.229966 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.439564D-01 MO Center= -4.6D-08, 3.6D-02, 3.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.057160 2 S dyz 119 1.057150 3 S dyz 35 -0.900773 1 Pt dyz 76 0.238523 2 S dyz 113 0.238521 3 S dyz 29 0.222057 1 Pt dyz 23 0.155593 1 Pt dyz 79 0.062328 2 S dxy 116 -0.062328 3 S dxy 80 0.059984 2 S dxz Vector 58 Occ=0.000000D+00 E= 2.445430D-01 MO Center= 1.3D-07, 3.6D-02, 3.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.527565 2 S dyy 83 -0.527565 2 S dzz 118 0.527560 3 S dyy 120 -0.527560 3 S dzz 34 -0.458081 1 Pt dyy 36 0.458082 1 Pt dzz 75 0.119062 2 S dyy 77 -0.119062 2 S dzz 112 0.119061 3 S dyy 114 -0.119061 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.490713D-01 MO Center= 8.3D-05, -5.8D-02, -5.6D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.691826 1 Pt s 5 8.449850 1 Pt s 4 -7.601615 1 Pt s 34 -5.895120 1 Pt dyy 36 -5.895303 1 Pt dzz 59 -5.216202 2 S s 96 -5.215857 3 S s 31 -4.683979 1 Pt dxx 25 -3.652881 1 Pt dxx 52 3.655073 2 S s Vector 60 Occ=0.000000D+00 E= 3.570815D-01 MO Center= -6.2D-05, -9.4D-02, -9.0D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.781464 1 Pt px 52 7.730934 2 S s 89 -7.730424 3 S s 59 3.533890 2 S s 96 -3.534433 3 S s 69 2.713493 2 S px 106 2.713365 3 S px 51 -2.059918 2 S s 88 2.059773 3 S s 81 -1.327254 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.712834D-01 MO Center= 2.8D-05, -7.1D-03, -6.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.954390 1 Pt pz 14 1.880712 1 Pt py 12 0.817947 1 Pt pz 11 -0.787112 1 Pt py 18 0.688649 1 Pt pz 17 -0.662687 1 Pt py 39 0.477260 1 Pt fxxz 62 -0.475575 2 S pz 99 -0.475583 3 S pz 38 -0.459268 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.727357D-01 MO Center= 2.3D-05, -5.0D-02, -4.8D-02, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.852777 1 Pt s 5 3.071778 1 Pt s 4 -2.594119 1 Pt s 34 -1.956604 1 Pt dyy 36 -1.956231 1 Pt dzz 14 -1.867064 1 Pt py 15 -1.796661 1 Pt pz 59 -1.706493 2 S s 96 -1.706286 3 S s 31 -1.504216 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.259939D-01 MO Center= 6.4D-06, 1.1D-03, 1.1D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.066112 1 Pt dxz 32 1.988394 1 Pt dxy 71 -0.913854 2 S pz 108 0.913842 3 S pz 70 0.879477 2 S py 107 -0.879465 3 S py 80 -0.841149 2 S dxz 117 -0.841143 3 S dxz 79 0.809508 2 S dxy 116 0.809501 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.273573D-01 MO Center= 7.3D-06, 5.9D-02, 5.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.079356 1 Pt dxy 33 2.001139 1 Pt dxz 16 1.430940 1 Pt px 52 1.115208 2 S s 89 -1.115568 3 S s 70 0.898532 2 S py 107 -0.898516 3 S py 71 0.864734 2 S pz 108 -0.864717 3 S pz 79 0.834649 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.430649D-01 MO Center= 1.9D-05, 3.1D-02, 3.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.587256 1 Pt s 4 -3.690687 1 Pt s 31 -3.525710 1 Pt dxx 6 2.854758 1 Pt s 28 -1.691704 1 Pt dyy 30 -1.691695 1 Pt dzz 34 -1.340244 1 Pt dyy 36 -1.340330 1 Pt dzz 25 -1.209791 1 Pt dxx 69 -0.537668 2 S px Vector 66 Occ=0.000000D+00 E= 5.556387D-01 MO Center= 4.7D-05, -1.5D-02, -1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.983132 2 S s 89 -8.983128 3 S s 31 8.372193 1 Pt dxx 6 -3.730545 1 Pt s 5 3.598240 1 Pt s 69 -3.268792 2 S px 106 3.268810 3 S px 60 1.643561 2 S px 97 -1.643583 3 S px 51 1.621696 2 S s Vector 67 Occ=0.000000D+00 E= 7.260969D-01 MO Center= -2.4D-08, -6.0D-03, -5.7D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.501816 1 Pt px 52 3.244265 2 S s 89 -3.244170 3 S s 69 1.621108 2 S px 106 1.621072 3 S px 10 -1.325669 1 Pt px 16 1.312784 1 Pt px 51 -1.077866 2 S s 88 1.077853 3 S s 37 -0.842192 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.266862D-01 MO Center= 1.1D-05, -1.9D-02, -1.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.295471 1 Pt s 4 -23.629245 1 Pt s 6 15.042238 1 Pt s 25 -12.436810 1 Pt dxx 28 -12.064796 1 Pt dyy 30 -12.064801 1 Pt dzz 31 -9.526093 1 Pt dxx 34 -8.459169 1 Pt dyy 36 -8.459176 1 Pt dzz 3 4.601386 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.087969D+00 MO Center= 1.5D-05, -1.5D-02, -1.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892722 1 Pt dyz 23 -1.889166 1 Pt dyz 35 -1.392197 1 Pt dyz 28 0.060738 1 Pt dyy 30 -0.050227 1 Pt dzz 82 0.039857 2 S dyz 119 0.039858 3 S dyz 22 -0.037074 1 Pt dyy 24 0.035395 1 Pt dzz 36 0.029629 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104667D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443199 1 Pt dyy 30 -1.443198 1 Pt dzz 22 -0.948680 1 Pt dyy 24 0.948680 1 Pt dzz 34 -0.690652 1 Pt dyy 36 0.690653 1 Pt dzz 29 -0.110722 1 Pt dyz 23 0.072783 1 Pt dyz 35 0.052987 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140078D+00 MO Center= 6.2D-05, -3.7D-02, -3.5D-02, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.251332 2 S s 89 -5.251510 3 S s 16 3.236698 1 Pt px 81 -1.685438 2 S dyy 83 -1.685450 2 S dzz 118 1.685506 3 S dyy 120 1.685518 3 S dzz 78 -1.523962 2 S dxx 115 1.524019 3 S dxx 69 1.134920 2 S px Vector 72 Occ=0.000000D+00 E= 1.147778D+00 MO Center= 2.7D-05, -3.4D-03, -3.3D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.141664 1 Pt dxz 26 2.060997 1 Pt dxy 21 1.347585 1 Pt dxz 33 1.315124 1 Pt dxz 20 -1.296828 1 Pt dxy 32 -1.265589 1 Pt dxy 68 0.212665 2 S pz 105 -0.212675 3 S pz 65 -0.205889 2 S pz 102 0.205898 3 S pz Vector 73 Occ=0.000000D+00 E= 1.149048D+00 MO Center= 2.1D-05, 6.1D-02, 5.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.000775 1 Pt dxy 27 1.925410 1 Pt dxz 52 -1.861719 2 S s 89 1.861766 3 S s 16 -1.405560 1 Pt px 20 -1.252656 1 Pt dxy 32 -1.254661 1 Pt dxy 21 -1.205471 1 Pt dxz 33 -1.207400 1 Pt dxz 81 0.545658 2 S dyy Vector 74 Occ=0.000000D+00 E= 1.160437D+00 MO Center= 1.4D-05, -1.2D-02, -1.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.772213 1 Pt fyyz 45 1.601852 1 Pt fyzz 38 -0.631645 1 Pt fxxy 39 -0.607924 1 Pt fxxz 46 -0.385950 1 Pt fzzz 5 0.362454 1 Pt s 43 -0.321173 1 Pt fyyy 52 0.313542 2 S s 89 0.313194 3 S s 6 0.300097 1 Pt s Vector 75 Occ=0.000000D+00 E= 1.160607D+00 MO Center= 8.8D-06, -1.7D-02, -1.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.777440 1 Pt fyzz 44 -1.605938 1 Pt fyyz 39 0.615003 1 Pt fxxz 38 -0.591910 1 Pt fxxy 43 -0.392860 1 Pt fyyy 46 0.327904 1 Pt fzzz 65 -0.127416 2 S pz 68 0.127528 2 S pz 102 -0.127408 3 S pz 105 0.127521 3 S pz Vector 76 Occ=0.000000D+00 E= 1.166051D+00 MO Center= 9.3D-06, -3.9D-02, -3.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.832721 1 Pt fxyz 26 -0.236722 1 Pt dxy 27 -0.227821 1 Pt dxz 32 0.172726 1 Pt dxy 33 0.166231 1 Pt dxz 20 0.143660 1 Pt dxy 21 0.138258 1 Pt dxz 76 0.107313 2 S dyz 113 -0.107308 3 S dyz 52 0.105599 2 S s Vector 77 Occ=0.000000D+00 E= 1.175966D+00 MO Center= 2.0D-06, 1.9D-02, 1.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.443983 1 Pt fxxy 39 1.389548 1 Pt fxxz 5 -1.062225 1 Pt s 6 -0.919309 1 Pt s 52 -0.848014 2 S s 89 -0.847894 3 S s 4 0.816632 1 Pt s 31 0.606621 1 Pt dxx 46 -0.543733 1 Pt fzzz 43 -0.529645 1 Pt fyyy Vector 78 Occ=0.000000D+00 E= 1.176052D+00 MO Center= 1.7D-06, -7.2D-03, -6.9D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.460197 1 Pt fxxz 38 1.405152 1 Pt fxxy 43 -0.541836 1 Pt fyyy 46 0.528694 1 Pt fzzz 45 0.387099 1 Pt fyzz 68 -0.315129 2 S pz 105 -0.315122 3 S pz 65 0.313540 2 S pz 102 0.313532 3 S pz 67 0.303250 2 S py Vector 79 Occ=0.000000D+00 E= 1.182967D+00 MO Center= 1.5D-05, -2.8D-02, -2.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.923707 1 Pt fxyy 42 -1.923707 1 Pt fxzz 41 -0.147590 1 Pt fxyz 27 0.130355 1 Pt dxz 26 -0.125455 1 Pt dxy 33 -0.104767 1 Pt dxz 32 0.100828 1 Pt dxy 21 -0.077178 1 Pt dxz 20 0.074277 1 Pt dxy 75 0.055162 2 S dyy Vector 80 Occ=0.000000D+00 E= 1.227934D+00 MO Center= -3.9D-05, -3.3D-02, -3.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.330241 1 Pt s 5 10.724886 1 Pt s 4 -7.782070 1 Pt s 52 6.514897 2 S s 89 6.514626 3 S s 25 -4.452588 1 Pt dxx 34 -3.999722 1 Pt dyy 36 -3.999812 1 Pt dzz 31 -3.762188 1 Pt dxx 28 -3.324609 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.334315D+00 MO Center= 5.2D-05, 3.0D-02, 2.9D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.904839 2 S s 89 -5.904976 3 S s 16 2.124019 1 Pt px 78 -1.999727 2 S dxx 115 1.999763 3 S dxx 81 -1.967558 2 S dyy 83 -1.967544 2 S dzz 118 1.967596 3 S dyy 120 1.967582 3 S dzz 50 -0.809461 2 S s Vector 82 Occ=0.000000D+00 E= 1.464945D+00 MO Center= 1.8D-04, 2.9D-02, 2.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993208 2 S pz 105 0.993280 3 S pz 67 0.955984 2 S py 104 -0.956054 3 S py 65 0.890954 2 S pz 102 -0.891019 3 S pz 64 -0.857563 2 S py 101 0.857626 3 S py 71 0.821164 2 S pz 108 -0.821214 3 S pz Vector 83 Occ=0.000000D+00 E= 1.465118D+00 MO Center= 2.0D-04, 2.4D-02, 2.4D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.992519 2 S py 104 -0.992598 3 S py 68 0.955322 2 S pz 105 -0.955398 3 S pz 64 -0.890209 2 S py 101 0.890280 3 S py 65 -0.856846 2 S pz 102 0.856915 3 S pz 70 -0.820370 2 S py 107 0.820425 3 S py Vector 84 Occ=0.000000D+00 E= 1.478176D+00 MO Center= -1.6D-04, 3.7D-02, 3.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.943579 2 S py 104 0.943496 3 S py 68 0.907969 2 S pz 105 0.907890 3 S pz 64 -0.845992 2 S py 101 -0.845918 3 S py 65 -0.814065 2 S pz 102 -0.813994 3 S pz 38 -0.723235 1 Pt fxxy 39 -0.695941 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478477D+00 MO Center= -1.4D-04, 2.5D-02, 2.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942885 2 S pz 105 -0.942809 3 S pz 67 0.907302 2 S py 104 0.907229 3 S py 65 0.845455 2 S pz 102 0.845388 3 S pz 64 -0.813549 2 S py 101 -0.813484 3 S py 39 0.726933 1 Pt fxxz 38 -0.699500 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.531031D+00 MO Center= -2.5D-06, -1.1D-02, -1.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.608675 1 Pt s 4 -11.460159 1 Pt s 31 -8.047962 1 Pt dxx 6 7.983561 1 Pt s 52 6.888169 2 S s 89 6.888104 3 S s 28 -6.398886 1 Pt dyy 30 -6.398900 1 Pt dzz 25 -3.896073 1 Pt dxx 34 -3.672162 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743178D+00 MO Center= 8.8D-05, 1.7D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.088827 2 S s 89 -3.088890 3 S s 16 1.496480 1 Pt px 69 1.411363 2 S px 106 1.411403 3 S px 66 -1.289631 2 S px 103 -1.289682 3 S px 81 -1.060829 2 S dyy 83 -1.060859 2 S dzz 118 1.060856 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825355D+00 MO Center= -4.8D-05, 2.3D-02, 2.2D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.791132 1 Pt s 4 -5.530143 1 Pt s 28 -3.742666 1 Pt dyy 30 -3.742748 1 Pt dzz 6 3.217148 1 Pt s 34 -1.960922 1 Pt dyy 36 -1.960909 1 Pt dzz 31 -1.847696 1 Pt dxx 25 -1.756132 1 Pt dxx 52 1.640305 2 S s Vector 89 Occ=0.000000D+00 E= 1.870994D+00 MO Center= 1.1D-04, 3.1D-02, 3.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.350693 2 S dyz 113 -1.350748 3 S dyz 82 -0.838387 2 S dyz 119 0.838421 3 S dyz 41 -0.357867 1 Pt fxyz 73 0.035908 2 S dxy 110 0.035910 3 S dxy 74 0.034558 2 S dxz 111 0.034559 3 S dxz 77 -0.026653 2 S dzz Vector 90 Occ=0.000000D+00 E= 1.871165D+00 MO Center= 1.1D-04, 3.1D-02, 3.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675239 2 S dyy 77 -0.675239 2 S dzz 112 -0.675267 3 S dyy 114 0.675267 3 S dzz 81 -0.419217 2 S dyy 83 0.419217 2 S dzz 118 0.419234 3 S dyy 120 -0.419234 3 S dzz 40 -0.182965 1 Pt fxyy 42 0.182965 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883664D+00 MO Center= -7.4D-05, 2.9D-02, 2.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356624 2 S dyz 113 1.356570 3 S dyz 82 -0.864299 2 S dyz 119 -0.864264 3 S dyz 35 0.234220 1 Pt dyz 29 -0.110228 1 Pt dyz 23 0.034905 1 Pt dyz 5 -0.031500 1 Pt s 75 0.026446 2 S dyy 112 0.026445 3 S dyy Vector 92 Occ=0.000000D+00 E= 1.883716D+00 MO Center= -7.6D-05, 2.9D-02, 2.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678311 2 S dyy 77 -0.678311 2 S dzz 112 0.678283 3 S dyy 114 -0.678283 3 S dzz 81 -0.432172 2 S dyy 83 0.432172 2 S dzz 118 -0.432155 3 S dyy 120 0.432155 3 S dzz 34 0.117230 1 Pt dyy 36 -0.117231 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959954D+00 MO Center= 7.1D-05, 2.6D-02, 2.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940439 2 S dxz 111 0.940462 3 S dxz 73 0.905019 2 S dxy 110 -0.905042 3 S dxy 39 -0.806274 1 Pt fxxz 38 0.775908 1 Pt fxxy 80 0.668312 2 S dxz 117 -0.668330 3 S dxz 79 -0.643142 2 S dxy 116 0.643159 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.961304D+00 MO Center= 7.2D-05, 2.5D-02, 2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.937274 2 S dxy 110 -0.937298 3 S dxy 74 0.901973 2 S dxz 111 -0.901996 3 S dxz 38 0.798598 1 Pt fxxy 5 0.780675 1 Pt s 39 0.768521 1 Pt fxxz 79 -0.668121 2 S dxy 116 0.668139 3 S dxy 6 0.650452 1 Pt s Vector 95 Occ=0.000000D+00 E= 2.025762D+00 MO Center= -3.3D-05, 2.9D-02, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991148 2 S dxz 111 -0.991126 3 S dxz 73 0.953850 2 S dxy 110 0.953829 3 S dxy 80 0.824708 2 S dxz 117 0.824690 3 S dxz 79 -0.793673 2 S dxy 116 -0.793656 3 S dxy 33 0.617370 1 Pt dxz 32 -0.594137 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025989D+00 MO Center= -3.4D-05, 2.7D-02, 2.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990210 2 S dxy 110 0.990187 3 S dxy 74 0.952947 2 S dxz 111 0.952925 3 S dxz 79 -0.824309 2 S dxy 116 -0.824290 3 S dxy 80 -0.793289 2 S dxz 117 -0.793271 3 S dxz 32 -0.622249 1 Pt dxy 33 -0.598833 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173685D+00 MO Center= 1.4D-05, -1.5D-02, -1.4D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.278650 1 Pt pz 14 3.154676 1 Pt py 46 1.972311 1 Pt fzzz 44 1.958477 1 Pt fyyz 43 -1.898286 1 Pt fyyy 45 -1.882765 1 Pt fyzz 39 1.776854 1 Pt fxxz 38 -1.709666 1 Pt fxxy 12 0.666737 1 Pt pz 11 -0.641526 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.173731D+00 MO Center= 1.5D-05, -2.0D-02, -1.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.275427 1 Pt py 15 3.151574 1 Pt pz 43 -1.969965 1 Pt fyyy 45 -1.955365 1 Pt fyzz 46 -1.896059 1 Pt fzzz 44 -1.879677 1 Pt fyyz 38 -1.778758 1 Pt fxxy 39 -1.711499 1 Pt fxxz 11 -0.665978 1 Pt py 12 -0.640795 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.224002D+00 MO Center= 1.9D-05, 2.2D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.980831 1 Pt px 52 1.469971 2 S s 89 -1.469977 3 S s 13 1.359366 1 Pt px 59 1.059884 2 S s 96 -1.059858 3 S s 51 -0.740472 2 S s 88 0.740458 3 S s 78 0.736712 2 S dxx 115 -0.736695 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.366982D+00 MO Center= 6.7D-06, 4.5D-03, 4.3D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.730467 1 Pt s 4 -4.366800 1 Pt s 28 -3.436201 1 Pt dyy 30 -3.436268 1 Pt dzz 52 -2.535910 2 S s 89 -2.535890 3 S s 66 -1.685890 2 S px 103 1.685857 3 S px 6 1.639852 1 Pt s 25 -1.478517 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508816D+00 MO Center= 3.1D-05, -1.3D-02, -1.3D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.161820 1 Pt px 40 -3.991737 1 Pt fxyy 42 -3.991868 1 Pt fxzz 37 -2.964966 1 Pt fxxx 10 -1.810175 1 Pt px 16 -0.774922 1 Pt px 66 0.672945 2 S px 103 0.672968 3 S px 78 0.636804 2 S dxx 115 -0.636827 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.540606D+00 MO Center= 6.8D-06, -4.4D-03, -4.2D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.634400 1 Pt s 25 -6.328953 1 Pt dxx 28 -5.490196 1 Pt dyy 30 -5.490170 1 Pt dzz 3 -4.493738 1 Pt s 31 -3.352059 1 Pt dxx 6 2.219010 1 Pt s 34 -2.159526 1 Pt dyy 36 -2.159527 1 Pt dzz 52 1.311368 2 S s Vector 103 Occ=0.000000D+00 E= 3.604503D+00 MO Center= 7.0D-05, 2.9D-02, 2.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.938980 1 Pt s 6 5.897289 1 Pt s 51 5.536733 2 S s 88 5.536856 3 S s 52 5.254409 2 S s 89 5.254522 3 S s 4 -4.462351 1 Pt s 28 -2.713830 1 Pt dyy 30 -2.713841 1 Pt dzz 31 -2.575278 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619009D+00 MO Center= -3.3D-05, 2.7D-02, 2.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.709634 2 S s 89 -5.709503 3 S s 51 5.417667 2 S s 88 -5.417546 3 S s 81 -2.585526 2 S dyy 83 -2.585507 2 S dzz 118 2.585469 3 S dyy 120 2.585450 3 S dzz 78 -2.487456 2 S dxx 115 2.487398 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198968D+01 MO Center= 8.9D-05, 3.0D-02, 2.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649424 2 S s 88 3.649535 3 S s 5 2.660628 1 Pt s 6 2.462919 1 Pt s 52 2.404915 2 S s 89 2.404986 3 S s 49 -2.251131 2 S s 86 -2.251199 3 S s 4 -1.857309 1 Pt s 72 -1.687650 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200738D+01 MO Center= -5.2D-05, 3.0D-02, 2.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629771 2 S s 88 -3.629661 3 S s 52 2.578953 2 S s 89 -2.578874 3 S s 49 -2.252276 2 S s 86 2.252207 3 S s 72 -1.707984 2 S dxx 75 -1.700508 2 S dyy 77 -1.700510 2 S dzz 109 1.707933 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313645D+01 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.030962 1 Pt s 3 -13.984806 1 Pt s 19 -11.334415 1 Pt dxx 22 -11.375484 1 Pt dyy 24 -11.375486 1 Pt dzz 2 -6.333248 1 Pt s 1 2.405418 1 Pt s 5 1.789717 1 Pt s 25 -0.841383 1 Pt dxx 6 -0.809242 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701118D+01 MO Center= 1.2D-04, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700331 2 S pz 95 -0.700362 3 S pz 57 0.673950 2 S py 94 0.673980 3 S py 55 0.617240 2 S pz 92 0.617267 3 S pz 54 -0.593989 2 S py 91 -0.594015 3 S py 65 0.479561 2 S pz 102 0.479582 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701124D+01 MO Center= 1.2D-04, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699804 2 S py 94 0.699836 3 S py 58 0.673443 2 S pz 95 0.673474 3 S pz 54 -0.616773 2 S py 91 -0.616801 3 S py 55 -0.593539 2 S pz 92 -0.593566 3 S pz 64 -0.479212 2 S py 101 -0.479234 3 S py Vector 110 Occ=0.000000D+00 E= 1.702062D+01 MO Center= -8.4D-05, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700909 2 S pz 95 0.700879 3 S pz 57 0.674510 2 S py 94 -0.674480 3 S py 55 0.617331 2 S pz 92 -0.617304 3 S pz 54 -0.594079 2 S py 91 0.594053 3 S py 65 0.481902 2 S pz 102 -0.481881 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702074D+01 MO Center= -8.7D-05, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700781 2 S py 94 -0.700749 3 S py 58 0.674386 2 S pz 95 -0.674355 3 S pz 54 -0.617212 2 S py 91 0.617184 3 S py 55 -0.593965 2 S pz 92 0.593938 3 S pz 64 -0.481840 2 S py 101 0.481818 3 S py Vector 112 Occ=0.000000D+00 E= 1.715254D+01 MO Center= 4.4D-05, 3.0D-02, 2.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984206 2 S px 93 0.984218 3 S px 53 -0.857790 2 S px 90 -0.857800 3 S px 63 -0.721655 2 S px 100 -0.721663 3 S px 66 0.504971 2 S px 103 0.504976 3 S px 13 0.396026 1 Pt px 69 -0.273664 2 S px Vector 113 Occ=0.000000D+00 E= 1.736160D+01 MO Center= -7.7D-06, 2.8D-02, 2.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.000794 2 S px 93 -1.000783 3 S px 31 -0.896991 1 Pt dxx 52 0.864310 2 S s 89 0.864305 3 S s 53 -0.859240 2 S px 90 0.859230 3 S px 63 -0.805039 2 S px 100 0.805030 3 S px 66 0.768426 2 S px Vector 114 Occ=0.000000D+00 E= 4.935448D+01 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100948 1 Pt pz 11 2.984381 1 Pt py 9 2.351664 1 Pt pz 8 -2.263264 1 Pt py 44 2.015255 1 Pt fyyz 46 2.015211 1 Pt fzzz 39 2.001500 1 Pt fxxz 43 -1.939456 1 Pt fyyy 45 -1.939505 1 Pt fyzz 38 -1.926262 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935706D+01 MO Center= 1.5D-05, -1.6D-02, -1.6D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100590 1 Pt py 12 2.984037 1 Pt pz 8 -2.351688 1 Pt py 9 -2.263286 1 Pt pz 43 -2.015902 1 Pt fyyy 45 -2.015927 1 Pt fyzz 38 -2.001801 1 Pt fxxy 44 -1.940150 1 Pt fyyz 46 -1.940122 1 Pt fzzz 39 -1.926552 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026999D+01 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.120834 1 Pt px 13 3.339244 1 Pt px 7 -3.274294 1 Pt px 40 -3.157096 1 Pt fxyy 42 -3.157108 1 Pt fxzz 37 -3.049202 1 Pt fxxx 16 -0.440464 1 Pt px 59 -0.344407 2 S s 96 0.344400 3 S s 52 0.238985 2 S s Vector 117 Occ=0.000000D+00 E= 7.955793D+01 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389018 1 Pt s 2 -9.888191 1 Pt s 19 -9.581099 1 Pt dxx 22 -9.593372 1 Pt dyy 24 -9.593372 1 Pt dzz 3 -9.029574 1 Pt s 1 4.699923 1 Pt s 5 -1.057097 1 Pt s 6 -0.704387 1 Pt s 31 0.328814 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942345D+02 MO Center= 9.4D-05, 3.0D-02, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378214 2 S s 85 1.378259 3 S s 49 -1.226908 2 S s 86 -1.226948 3 S s 47 -1.098496 2 S s 84 -1.098532 3 S s 51 0.832389 2 S s 88 0.832417 3 S s 5 0.610530 1 Pt s 50 0.610532 2 S s Vector 119 Occ=0.000000D+00 E= 1.942517D+02 MO Center= -5.7D-05, 3.0D-02, 2.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378412 2 S s 85 -1.378367 3 S s 49 -1.227800 2 S s 86 1.227760 3 S s 47 -1.098564 2 S s 84 1.098528 3 S s 51 0.827565 2 S s 88 -0.827537 3 S s 50 0.607916 2 S s 87 -0.607896 3 S s Vector 120 Occ=0.000000D+00 E= 2.982056D+02 MO Center= 1.5D-05, -1.7D-02, -1.6D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.689702 1 Pt s 2 -4.557548 1 Pt s 19 -3.883831 1 Pt dxx 22 -3.888035 1 Pt dyy 24 -3.888035 1 Pt dzz 3 -3.530593 1 Pt s 1 3.417341 1 Pt s 5 -0.514156 1 Pt s 6 -0.285465 1 Pt s 28 0.152478 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 9 10 7 8 5 6 overlap 1.000 1.000 1.000 1.000 0.997 0.997 0.998 0.998 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.931 0.931 0.986 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.990 0.994 0.997 0.929 0.928 0.992 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.980 0.997 0.981 0.994 0.996 0.994 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.996 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.997 0.996 0.912 0.943 0.882 0.931 0.941 0.983 0.998 0.996 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.994 0.998 0.997 0.995 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.994 0.999 0.993 0.966 0.970 1.000 0.998 0.932 0.970 0.964 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 0.999 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7592 (Exact = 3.7500) center of mass -------------- x = 0.00002930 y = -0.00960022 z = -0.00923873 moments of inertia (a.u.) ------------------ 0.728240279769 0.000126385188 0.000121626308 0.000126385188 1228.141751548751 -0.363852111530 0.000121626308 -0.363852111530 1228.169688420777 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000048 -0.000845 -0.000713 0.001606 1 0 1 0 0.011453 -0.724756 -0.525112 1.261321 1 0 0 1 0.011021 -0.697466 -0.505340 1.213828 2 2 0 0 -18.708122 -353.335172 -279.805034 614.432084 2 1 1 0 0.000002 0.000022 0.000011 -0.000031 2 1 0 1 0.000001 0.000020 0.000010 -0.000030 2 0 2 0 -32.667639 -19.168815 -13.621099 0.122274 2 0 1 1 0.008660 -0.054829 -0.054181 0.117670 2 0 0 2 -32.668304 -19.164604 -13.616939 0.113240 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000028 -0.031485 -0.030300 -0.000001 -0.000173 -0.000166 2 S -4.381860 0.057127 0.054976 0.000243 0.000086 0.000083 3 S 4.381930 0.057126 0.054975 -0.000242 0.000086 0.000083 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.04 | 0.74 | ---------------------------------------- | WALL | 0.05 | 0.83 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -915.43299066 -4.0D-06 0.00024 0.00015 0.00258 0.00415 120.0 ok ok NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 121.3 Time prior to 1st pass: 121.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4329895417 -1.08D+03 3.35D-05 3.56D-05 122.3 3.54D-05 4.48D-06 d= 0,ls=0.0,diis 2 -915.4329929928 -3.45D-06 6.27D-06 7.08D-08 123.3 1.17D-05 1.07D-07 d= 0,ls=0.0,diis 3 -915.4329933465 -3.54D-07 3.21D-06 6.01D-08 124.2 5.12D-06 7.11D-08 Total DFT energy = -915.432993346527 One electron energy = -1616.173179603604 Coulomb energy = 602.901168133734 Exchange-Corr. energy = -62.736883183859 Nuclear repulsion energy = 160.575901307201 Numeric. integr. density = 48.999999926782 Total iterative time = 2.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914948D+01 MO Center= 2.3D+00, 2.9D-02, 2.8D-02, r^2= 3.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.653648 3 S s 84 0.410572 3 S s 48 -0.026093 2 S s Vector 2 Occ=1.000000D+00 E=-8.914948D+01 MO Center= -2.3D+00, 2.9D-02, 2.8D-02, r^2= 3.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.653648 2 S s 47 0.410572 2 S s 85 0.026093 3 S s Vector 3 Occ=1.000000D+00 E=-8.228841D+00 MO Center= 1.7D+00, 2.9D-02, 2.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.550699 3 S s 86 0.488513 3 S s 85 -0.299866 3 S s 50 -0.208986 2 S s 49 -0.185416 2 S s 48 0.113817 2 S s 84 -0.111872 3 S s 47 0.042462 2 S s 88 0.025313 3 S s Vector 4 Occ=1.000000D+00 E=-8.228839D+00 MO Center= -1.7D+00, 2.9D-02, 2.8D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.550734 2 S s 49 0.488517 2 S s 48 -0.299867 2 S s 87 0.209076 3 S s 86 0.185427 3 S s 85 -0.113819 3 S s 47 -0.111872 2 S s 84 -0.042462 3 S s 51 0.025370 2 S s Vector 5 Occ=1.000000D+00 E=-6.195855D+00 MO Center= 2.1D+00, 2.9D-02, 2.8D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.499001 3 S pz 94 0.480193 3 S py 92 -0.267227 3 S pz 91 0.257155 3 S py 58 0.102297 2 S pz 57 -0.098441 2 S py 55 0.054784 2 S pz 54 -0.052719 2 S py 102 -0.041923 3 S pz 101 0.040343 3 S py Vector 6 Occ=1.000000D+00 E=-6.195854D+00 MO Center= -2.1D+00, 2.9D-02, 2.8D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.499002 2 S pz 57 0.480194 2 S py 55 -0.267227 2 S pz 54 0.257155 2 S py 95 -0.102302 3 S pz 94 0.098447 3 S py 92 -0.054783 3 S pz 91 0.052719 3 S py 65 -0.041917 2 S pz 64 0.040337 2 S py Vector 7 Occ=1.000000D+00 E=-6.195846D+00 MO Center= 2.1D+00, 2.9D-02, 2.8D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.498457 3 S py 95 0.479669 3 S pz 91 0.266935 3 S py 92 0.256874 3 S pz 57 -0.102558 2 S py 58 -0.098692 2 S pz 54 -0.054924 2 S py 55 -0.052853 2 S pz 101 0.041877 3 S py 102 0.040298 3 S pz Vector 8 Occ=1.000000D+00 E=-6.195844D+00 MO Center= -2.1D+00, 2.9D-02, 2.8D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.498458 2 S py 58 0.479671 2 S pz 54 0.266935 2 S py 55 0.256874 2 S pz 94 0.102563 3 S py 95 0.098698 3 S pz 91 0.054923 3 S py 92 0.052853 3 S pz 64 0.041871 2 S py 65 0.040293 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182294D+00 MO Center= 4.1D-01, 2.9D-02, 2.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.541704 3 S px 56 -0.453282 2 S px 90 0.290053 3 S px 53 -0.242719 2 S px 100 0.045998 3 S px 63 -0.038592 2 S px Vector 10 Occ=1.000000D+00 E=-6.182286D+00 MO Center= -4.1D-01, 2.9D-02, 2.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.541802 2 S px 93 0.453399 3 S px 53 0.290044 2 S px 90 0.242708 3 S px 63 0.045433 2 S px 100 0.037917 3 S px Vector 11 Occ=1.000000D+00 E=-4.201236D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032322 1 Pt s 2 -0.902034 1 Pt s 4 0.308787 1 Pt s 1 0.305197 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451292D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489617 1 Pt px 7 0.457791 1 Pt px 13 0.122866 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.431054D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355336 1 Pt py 12 0.341962 1 Pt pz 8 0.331134 1 Pt py 9 0.318672 1 Pt pz 14 0.086129 1 Pt py 15 0.082888 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430897D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355324 1 Pt pz 11 -0.341951 1 Pt py 9 0.331128 1 Pt pz 8 -0.318666 1 Pt py 15 0.086144 1 Pt pz 14 -0.082902 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767848D-01 MO Center= 1.4D-04, 2.5D-02, 2.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509672 2 S s 88 0.509701 3 S s 50 -0.256875 2 S s 87 -0.256889 3 S s 52 0.199945 2 S s 89 0.199955 3 S s 49 -0.156121 2 S s 86 -0.156130 3 S s 3 -0.120044 1 Pt s 25 0.091860 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.613911D-01 MO Center= -9.9D-05, 2.8D-02, 2.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530264 2 S s 88 -0.530237 3 S s 50 -0.265782 2 S s 87 0.265768 3 S s 52 0.198627 2 S s 89 -0.198615 3 S s 49 -0.161680 2 S s 86 0.161672 3 S s 48 0.075074 2 S s 85 -0.075070 3 S s Vector 17 Occ=1.000000D+00 E=-6.366201D-01 MO Center= 2.2D-05, 1.4D-02, 1.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.367097 1 Pt dxx 66 0.308264 2 S px 103 -0.308266 3 S px 25 0.243984 1 Pt dxx 3 -0.223485 1 Pt s 22 -0.197849 1 Pt dyy 24 -0.197863 1 Pt dzz 63 0.153411 2 S px 100 -0.153412 3 S px 51 -0.147517 2 S s Vector 18 Occ=1.000000D+00 E=-6.037325D-01 MO Center= 2.6D-05, 4.7D-03, 4.5D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.568159 1 Pt dxy 21 0.546775 1 Pt dxz 26 0.296477 1 Pt dxy 27 0.285318 1 Pt dxz 67 -0.219349 2 S py 104 0.219352 3 S py 68 -0.211093 2 S pz 105 0.211096 3 S pz 64 -0.106030 2 S py 101 0.106031 3 S py Vector 19 Occ=1.000000D+00 E=-6.035784D-01 MO Center= 3.0D-05, 6.1D-03, 5.9D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.567458 1 Pt dxz 20 0.546100 1 Pt dxy 27 -0.296240 1 Pt dxz 26 0.285091 1 Pt dxy 68 0.220517 2 S pz 105 -0.220520 3 S pz 67 -0.212217 2 S py 104 0.212220 3 S py 65 0.106596 2 S pz 102 -0.106597 3 S pz Vector 20 Occ=1.000000D+00 E=-5.577355D-01 MO Center= 2.6D-05, 3.5D-02, 3.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.324493 2 S pz 105 -0.324494 3 S pz 67 0.312294 2 S py 104 0.312295 3 S py 65 -0.156405 2 S pz 102 -0.156406 3 S pz 64 0.150525 2 S py 101 0.150526 3 S py 71 -0.126972 2 S pz 108 -0.126973 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576626D-01 MO Center= 3.4D-05, 3.2D-02, 3.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325182 2 S py 104 0.325185 3 S py 68 0.312958 2 S pz 105 0.312960 3 S pz 64 0.156768 2 S py 101 0.156770 3 S py 65 0.150875 2 S pz 102 0.150876 3 S pz 70 0.127134 2 S py 107 0.127135 3 S py Vector 22 Occ=1.000000D+00 E=-5.413326D-01 MO Center= 2.2D-05, -2.3D-02, -2.2D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.603653 1 Pt dyy 24 -0.603653 1 Pt dzz 28 0.296454 1 Pt dyy 30 -0.296454 1 Pt dzz 34 0.099568 1 Pt dyy 36 -0.099568 1 Pt dzz 23 -0.046313 1 Pt dyz 68 0.028412 2 S pz 105 0.028423 3 S pz 67 -0.027344 2 S py Vector 23 Occ=1.000000D+00 E=-5.372210D-01 MO Center= 2.5D-05, 3.4D-02, 3.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.441974 2 S px 103 0.441975 3 S px 63 0.208086 2 S px 100 0.208087 3 S px 69 0.164649 2 S px 106 0.164648 3 S px 16 -0.156114 1 Pt px 10 0.149323 1 Pt px 56 -0.143738 2 S px 93 -0.143738 3 S px Vector 24 Occ=1.000000D+00 E=-4.933295D-01 MO Center= -1.0D-05, 9.1D-03, 8.7D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.654817 1 Pt dxz 20 0.630149 1 Pt dxy 27 -0.322435 1 Pt dxz 26 0.310288 1 Pt dxy 68 -0.249710 2 S pz 105 0.249705 3 S pz 67 0.240303 2 S py 104 -0.240298 3 S py 65 -0.122647 2 S pz 102 0.122645 3 S pz Vector 25 Occ=1.000000D+00 E=-4.932349D-01 MO Center= -1.1D-05, -2.1D-03, -2.0D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.654008 1 Pt dxy 21 0.629371 1 Pt dxz 26 0.322136 1 Pt dxy 27 0.310001 1 Pt dxz 67 0.248212 2 S py 104 -0.248205 3 S py 68 0.238861 2 S pz 105 -0.238854 3 S pz 64 0.121936 2 S py 101 -0.121933 3 S py Vector 26 Occ=1.000000D+00 E=-4.884764D-01 MO Center= 5.6D-06, -1.3D-02, -1.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500709 1 Pt s 19 -0.501291 1 Pt dxx 3 -0.392716 1 Pt s 25 -0.248551 1 Pt dxx 22 0.235132 1 Pt dyy 24 0.235266 1 Pt dzz 2 0.230629 1 Pt s 6 0.201478 1 Pt s 28 0.138252 1 Pt dyy 30 0.138317 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.155749D-01 MO Center= 1.7D-05, -1.6D-02, -1.6D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170551 1 Pt dyz 29 0.599489 1 Pt dyz 35 0.265260 1 Pt dyz 82 0.026629 2 S dyz 119 0.026628 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.245803D-01 MO Center= 2.2D-05, -4.8D-02, -4.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.120514 1 Pt s 5 0.695956 1 Pt s 3 -0.354878 1 Pt s 19 0.334761 1 Pt dxx 69 -0.333864 2 S px 106 0.333864 3 S px 66 -0.314527 2 S px 103 0.314526 3 S px 52 -0.242390 2 S s 89 -0.242391 3 S s Vector 29 Occ=0.000000D+00 E=-1.803940D-01 MO Center= 1.7D-05, -1.5D-02, -1.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743382 1 Pt pz 17 0.715343 1 Pt py 15 -0.232112 1 Pt pz 14 0.223357 1 Pt py 12 0.198376 1 Pt pz 11 -0.190894 1 Pt py 80 -0.117945 2 S dxz 117 0.117945 3 S dxz 71 0.113673 2 S pz 79 0.113496 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.801737D-01 MO Center= 1.7D-05, 5.0D-02, 4.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.742167 1 Pt py 18 0.714174 1 Pt pz 6 0.232469 1 Pt s 14 0.230895 1 Pt py 15 0.222185 1 Pt pz 11 -0.197536 1 Pt py 12 -0.190085 1 Pt pz 79 0.116646 2 S dxy 116 -0.116646 3 S dxy 70 -0.113969 2 S py Vector 31 Occ=0.000000D+00 E=-1.205635D-01 MO Center= 7.5D-05, -1.1D-02, -1.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.497949 2 S s 96 -1.497992 3 S s 16 0.526553 1 Pt px 69 0.308660 2 S px 106 0.308674 3 S px 51 -0.297655 2 S s 88 0.297658 3 S s 52 -0.266390 2 S s 89 0.266397 3 S s 50 0.099525 2 S s Vector 32 Occ=0.000000D+00 E=-1.116978D-01 MO Center= -3.8D-05, 1.7D-02, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.485589 2 S s 96 1.485552 3 S s 31 -0.735170 1 Pt dxx 4 -0.644408 1 Pt s 34 -0.485657 1 Pt dyy 36 -0.485652 1 Pt dzz 69 0.482453 2 S px 106 -0.482445 3 S px 6 -0.409390 1 Pt s 3 0.398669 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.097647D-02 MO Center= 1.1D-04, -2.2D-02, -2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.812338 2 S py 98 0.812359 3 S py 62 0.781352 2 S pz 99 0.781370 3 S pz 17 -0.594002 1 Pt py 18 -0.571346 1 Pt pz 6 -0.436395 1 Pt s 60 0.213412 2 S px 97 -0.213499 3 S px 70 -0.197789 2 S py Vector 34 Occ=0.000000D+00 E=-7.088586D-02 MO Center= 1.0D-04, 4.8D-02, 4.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.822560 2 S pz 99 -0.822582 3 S pz 61 0.791198 2 S py 98 0.791219 3 S py 18 0.597861 1 Pt pz 17 -0.575063 1 Pt py 71 0.201272 2 S pz 108 0.201277 3 S pz 70 -0.193599 2 S py 107 -0.193604 3 S py Vector 35 Occ=0.000000D+00 E=-6.428732D-02 MO Center= 6.7D-05, 1.3D-01, 1.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.381292 1 Pt s 60 -1.371101 2 S px 97 1.371126 3 S px 59 -0.428379 2 S s 96 -0.428400 3 S s 69 0.399897 2 S px 106 -0.399897 3 S px 52 0.311669 2 S s 89 0.311672 3 S s 66 0.151414 2 S px Vector 36 Occ=0.000000D+00 E=-6.239640D-02 MO Center= -3.3D-05, 5.1D-02, 4.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.792136 2 S py 98 -0.792119 3 S py 62 0.761516 2 S pz 99 -0.761500 3 S pz 70 -0.225655 2 S py 107 0.225650 3 S py 71 -0.216931 2 S pz 108 0.216927 3 S pz 16 -0.115750 1 Pt px 67 -0.113956 2 S py Vector 37 Occ=0.000000D+00 E=-6.234238D-02 MO Center= -6.4D-05, 3.0D-02, 2.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.793467 2 S pz 99 0.793441 3 S pz 61 0.762797 2 S py 98 -0.762774 3 S py 71 0.227073 2 S pz 108 -0.227066 3 S pz 70 -0.218297 2 S py 107 0.218290 3 S py 68 0.114245 2 S pz 105 -0.114243 3 S pz Vector 38 Occ=0.000000D+00 E=-5.342716D-02 MO Center= -7.5D-05, 7.5D-02, 7.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983903 2 S s 96 -1.983876 3 S s 16 1.818254 1 Pt px 60 1.738020 2 S px 97 1.737978 3 S px 52 0.222184 2 S s 89 -0.222196 3 S s 78 -0.203541 2 S dxx 115 0.203541 3 S dxx 69 0.188799 2 S px Vector 39 Occ=0.000000D+00 E= 2.315471D-02 MO Center= 5.2D-06, -1.0D-01, -9.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.611774 1 Pt px 59 4.201034 2 S s 96 -4.200983 3 S s 69 1.711401 2 S px 106 1.711384 3 S px 52 1.408858 2 S s 89 -1.408824 3 S s 60 0.662013 2 S px 97 0.662001 3 S px 78 -0.255276 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.087444D-02 MO Center= 2.3D-05, -1.9D-03, -1.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.791073 1 Pt dyy 36 -0.791072 1 Pt dzz 81 0.274127 2 S dyy 83 -0.274127 2 S dzz 118 0.274130 3 S dyy 120 -0.274130 3 S dzz 28 -0.262915 1 Pt dyy 30 0.262916 1 Pt dzz 22 -0.206297 1 Pt dyy 24 0.206296 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.740320D-02 MO Center= 2.4D-05, -6.8D-04, -6.5D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543999 1 Pt dyz 82 0.574640 2 S dyz 119 0.574647 3 S dyz 29 -0.557456 1 Pt dyz 23 -0.437808 1 Pt dyz 76 0.136835 2 S dyz 113 0.136837 3 S dyz 6 -0.085588 1 Pt s 34 0.043101 1 Pt dyy Vector 42 Occ=0.000000D+00 E= 4.667553D-02 MO Center= 1.1D-05, -7.2D-02, -7.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.410227 1 Pt s 59 -5.949647 2 S s 96 -5.949596 3 S s 4 -3.391860 1 Pt s 60 -3.186811 2 S px 97 3.186795 3 S px 34 -3.050144 1 Pt dyy 36 -3.050407 1 Pt dzz 31 -2.713462 1 Pt dxx 25 -1.723757 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.887447D-02 MO Center= 2.8D-05, 6.0D-03, 5.8D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347632 1 Pt dxz 32 1.296906 1 Pt dxy 71 -0.478487 2 S pz 108 0.478487 3 S pz 70 0.460477 2 S py 107 -0.460475 3 S py 27 0.397140 1 Pt dxz 80 0.391472 2 S dxz 117 0.391478 3 S dxz 26 -0.382191 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.944378D-02 MO Center= 3.3D-05, 5.2D-02, 5.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.345874 1 Pt dxy 33 1.295214 1 Pt dxz 16 0.975712 1 Pt px 59 0.634801 2 S s 96 -0.635154 3 S s 70 0.474499 2 S py 107 -0.474498 3 S py 71 0.456635 2 S pz 108 -0.456639 3 S pz 26 -0.394411 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.137630D-01 MO Center= 4.0D-05, 3.0D-02, 2.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.542751 2 S dyy 83 -0.542750 2 S dzz 118 -0.542756 3 S dyy 120 0.542757 3 S dzz 75 0.124675 2 S dyy 77 -0.124675 2 S dzz 112 -0.124677 3 S dyy 114 0.124677 3 S dzz 40 -0.064683 1 Pt fxyy 42 0.064683 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.138295D-01 MO Center= 3.7D-05, 3.0D-02, 2.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.085582 2 S dyz 119 -1.085593 3 S dyz 76 0.249385 2 S dyz 113 -0.249388 3 S dyz 41 -0.125086 1 Pt fxyz 79 0.039911 2 S dxy 116 0.039914 3 S dxy 80 0.038410 2 S dxz 117 0.038413 3 S dxz Vector 47 Occ=0.000000D+00 E= 1.143043D-01 MO Center= 1.4D-04, 2.7D-02, 2.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.397388 1 Pt s 52 -3.270786 2 S s 89 -3.270823 3 S s 69 -2.609353 2 S px 106 2.609407 3 S px 60 1.984984 2 S px 97 -1.985101 3 S px 6 -1.519052 1 Pt s 4 -1.467929 1 Pt s 31 1.419997 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271946D-01 MO Center= -1.0D-04, 1.7D-02, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.673865 2 S s 96 -2.673810 3 S s 16 2.417503 1 Pt px 60 2.326055 2 S px 97 2.325959 3 S px 69 -1.165150 2 S px 106 -1.165026 3 S px 52 -0.814086 2 S s 89 0.813915 3 S s 13 -0.775439 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.314883D-01 MO Center= 4.2D-05, 3.0D-02, 2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.269662 2 S pz 108 -1.269670 3 S pz 70 1.222296 2 S py 107 1.222317 3 S py 62 0.865977 2 S pz 99 0.865981 3 S pz 61 -0.833667 2 S py 98 -0.833689 3 S py 68 0.423900 2 S pz 105 0.423902 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315108D-01 MO Center= 4.2D-05, 1.2D-01, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.261804 2 S py 107 1.261810 3 S py 71 1.214747 2 S pz 108 1.214752 3 S pz 61 -0.865103 2 S py 98 -0.865104 3 S py 62 -0.832838 2 S pz 99 -0.832839 3 S pz 67 -0.420661 2 S py 104 -0.420662 3 S py Vector 51 Occ=0.000000D+00 E= 1.572402D-01 MO Center= -6.5D-06, 2.9D-02, 2.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.457615 2 S pz 108 1.457613 3 S pz 70 1.403200 2 S py 107 -1.403192 3 S py 62 1.150858 2 S pz 99 -1.150845 3 S pz 61 -1.107890 2 S py 98 1.107880 3 S py 68 0.459186 2 S pz 105 -0.459186 3 S pz Vector 52 Occ=0.000000D+00 E= 1.573349D-01 MO Center= -1.3D-05, 5.4D-02, 5.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.455535 2 S py 107 -1.455525 3 S py 71 1.401196 2 S pz 108 -1.401189 3 S pz 61 -1.148133 2 S py 98 1.148124 3 S py 62 -1.105270 2 S pz 99 1.105264 3 S pz 67 -0.458397 2 S py 104 0.458392 3 S py Vector 53 Occ=0.000000D+00 E= 1.640690D-01 MO Center= 6.4D-05, 4.4D-02, 4.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.980962 1 Pt s 4 -3.639224 1 Pt s 31 -3.090331 1 Pt dxx 28 -1.743893 1 Pt dyy 30 -1.742810 1 Pt dzz 34 -1.672446 1 Pt dyy 36 -1.675837 1 Pt dzz 69 1.634264 2 S px 106 -1.634284 3 S px 25 -1.568948 1 Pt dxx Vector 54 Occ=0.000000D+00 E= 1.687867D-01 MO Center= 6.5D-06, -7.7D-02, -7.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.728527 1 Pt pz 17 0.701093 1 Pt py 80 0.641943 2 S dxz 117 -0.641943 3 S dxz 79 -0.617769 2 S dxy 116 0.617768 3 S dxy 15 0.437725 1 Pt pz 14 -0.421242 1 Pt py 71 0.366650 2 S pz 108 0.366619 3 S pz Vector 55 Occ=0.000000D+00 E= 1.701888D-01 MO Center= 6.3D-06, -6.9D-02, -6.6D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.120022 1 Pt s 4 -1.961013 1 Pt s 31 -1.353187 1 Pt dxx 6 1.136065 1 Pt s 52 -1.048424 2 S s 89 -1.048421 3 S s 34 -1.004161 1 Pt dyy 36 -0.992750 1 Pt dzz 28 -0.930570 1 Pt dyy 30 -0.934074 1 Pt dzz Vector 56 Occ=0.000000D+00 E= 1.765943D-01 MO Center= -9.8D-06, 1.1D-01, 1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.622658 1 Pt dyy 36 -0.622672 1 Pt dzz 81 -0.444761 2 S dyy 83 0.444766 2 S dzz 118 -0.444753 3 S dyy 120 0.444757 3 S dzz 18 -0.266447 1 Pt pz 17 0.256431 1 Pt py 80 0.245290 2 S dxz 117 -0.245289 3 S dxz Vector 57 Occ=0.000000D+00 E= 1.791309D-01 MO Center= -1.0D-05, 9.6D-02, 9.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.317765 1 Pt dyz 82 -0.897706 2 S dyz 119 -0.897690 3 S dyz 29 -0.388869 1 Pt dyz 5 0.298262 1 Pt s 23 -0.263216 1 Pt dyz 6 0.250388 1 Pt s 76 -0.212578 2 S dyz 113 -0.212574 3 S dyz 17 0.207683 1 Pt py Vector 58 Occ=0.000000D+00 E= 1.829504D-01 MO Center= -8.7D-06, 6.5D-02, 6.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.503678 1 Pt px 59 2.000908 2 S s 96 -2.000880 3 S s 69 1.949233 2 S px 106 1.949203 3 S px 52 -0.880504 2 S s 89 0.880527 3 S s 78 0.559524 2 S dxx 115 -0.559521 3 S dxx 66 -0.530645 2 S px Vector 59 Occ=0.000000D+00 E= 3.459930D-01 MO Center= 2.2D-04, -1.1D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.849184 1 Pt px 52 7.674687 2 S s 89 -7.675759 3 S s 59 3.562329 2 S s 96 -3.560637 3 S s 69 2.776496 2 S px 106 2.776807 3 S px 51 -2.062543 2 S s 88 2.062890 3 S s 81 -1.296444 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.481225D-01 MO Center= -2.0D-04, -5.3D-02, -5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.306378 1 Pt s 5 8.930463 1 Pt s 4 -7.982751 1 Pt s 34 -6.120068 1 Pt dyy 36 -6.120145 1 Pt dzz 59 -5.312532 2 S s 96 -5.313663 3 S s 31 -4.973610 1 Pt dxx 25 -3.830946 1 Pt dxx 52 3.701084 2 S s Vector 61 Occ=0.000000D+00 E= 3.762909D-01 MO Center= 3.4D-05, -7.7D-03, -7.4D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.019823 1 Pt pz 14 1.943858 1 Pt py 12 0.843069 1 Pt pz 11 -0.811361 1 Pt py 18 0.733157 1 Pt pz 17 -0.705584 1 Pt py 62 -0.473460 2 S pz 99 -0.473478 3 S pz 39 0.461222 1 Pt fxxz 61 0.455653 2 S py Vector 62 Occ=0.000000D+00 E= 3.770078D-01 MO Center= 2.3D-05, -6.8D-02, -6.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.386404 1 Pt s 5 2.767955 1 Pt s 4 -2.180997 1 Pt s 14 -1.956933 1 Pt py 15 -1.883337 1 Pt pz 34 -1.576499 1 Pt dyy 36 -1.576322 1 Pt dzz 59 -1.313292 2 S s 96 -1.313199 3 S s 31 -1.152892 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.011260D-01 MO Center= -4.5D-06, -1.3D-03, -1.2D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.152679 1 Pt dxz 32 2.071628 1 Pt dxy 71 -0.946025 2 S pz 108 0.946006 3 S pz 70 0.910407 2 S py 107 -0.910387 3 S py 80 -0.812306 2 S dxz 117 -0.812294 3 S dxz 79 0.781722 2 S dxy 116 0.781710 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.027357D-01 MO Center= 5.0D-06, 7.3D-02, 7.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.159176 1 Pt dxy 33 2.077881 1 Pt dxz 16 1.664044 1 Pt px 52 1.312826 2 S s 89 -1.313183 3 S s 70 0.926268 2 S py 107 -0.926252 3 S py 71 0.891394 2 S pz 108 -0.891376 3 S pz 79 0.803262 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.208501D-01 MO Center= 1.7D-05, 5.6D-02, 5.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.838462 1 Pt s 4 -3.699300 1 Pt s 31 -2.965666 1 Pt dxx 6 2.831188 1 Pt s 28 -1.681501 1 Pt dyy 30 -1.681489 1 Pt dzz 34 -1.386771 1 Pt dyy 36 -1.386847 1 Pt dzz 25 -1.230504 1 Pt dxx 69 -0.799893 2 S px Vector 66 Occ=0.000000D+00 E= 5.443244D-01 MO Center= 3.8D-05, -2.0D-02, -2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.919361 2 S s 89 -8.919356 3 S s 31 8.599914 1 Pt dxx 6 -3.790208 1 Pt s 69 -3.250071 2 S px 106 3.250085 3 S px 5 3.051314 1 Pt s 60 1.629430 2 S px 97 -1.629449 3 S px 51 1.586999 2 S s Vector 67 Occ=0.000000D+00 E= 7.124939D-01 MO Center= 2.4D-06, -5.6D-03, -5.4D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.544146 1 Pt px 52 3.084674 2 S s 89 -3.084594 3 S s 69 1.583156 2 S px 106 1.583125 3 S px 10 -1.348661 1 Pt px 16 1.170506 1 Pt px 51 -1.043559 2 S s 88 1.043548 3 S s 37 -0.833178 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.237773D-01 MO Center= 1.3D-05, -1.6D-02, -1.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.855837 1 Pt s 4 -23.263976 1 Pt s 6 14.521646 1 Pt s 25 -12.284602 1 Pt dxx 28 -11.907838 1 Pt dyy 30 -11.907832 1 Pt dzz 31 -9.314844 1 Pt dxx 34 -8.285384 1 Pt dyy 36 -8.285397 1 Pt dzz 3 4.516514 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107246D+00 MO Center= 1.6D-05, -1.4D-02, -1.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442829 1 Pt dyy 30 -1.442829 1 Pt dzz 22 -0.948704 1 Pt dyy 24 0.948704 1 Pt dzz 34 -0.689835 1 Pt dyy 36 0.689835 1 Pt dzz 29 -0.110696 1 Pt dyz 23 0.072786 1 Pt dyz 35 0.052925 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.126849D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873187 1 Pt dyz 23 -1.914308 1 Pt dyz 35 -1.364397 1 Pt dyz 28 0.062866 1 Pt dyy 30 -0.047352 1 Pt dzz 22 -0.037712 1 Pt dyy 24 0.035723 1 Pt dzz 82 0.034482 2 S dyz 119 0.034482 3 S dyz 36 0.032154 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.129527D+00 MO Center= 5.9D-05, -2.3D-02, -2.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.841685 2 S s 89 -5.841866 3 S s 16 3.565642 1 Pt px 81 -1.858614 2 S dyy 83 -1.858610 2 S dzz 118 1.858680 3 S dyy 120 1.858676 3 S dzz 78 -1.698643 2 S dxx 115 1.698700 3 S dxx 69 1.247073 2 S px Vector 72 Occ=0.000000D+00 E= 1.143831D+00 MO Center= 2.9D-05, 5.4D-05, 5.2D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.119901 1 Pt dxz 26 2.040079 1 Pt dxy 21 1.331093 1 Pt dxz 33 1.307666 1 Pt dxz 20 -1.280972 1 Pt dxy 32 -1.258428 1 Pt dxy 68 0.254317 2 S pz 105 -0.254330 3 S pz 67 -0.244741 2 S py 104 0.244754 3 S py Vector 73 Occ=0.000000D+00 E= 1.145016D+00 MO Center= 2.6D-05, 3.9D-02, 3.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.060796 1 Pt dxy 27 1.983199 1 Pt dxz 52 -1.374488 2 S s 89 1.374486 3 S s 20 -1.289217 1 Pt dxy 32 -1.291202 1 Pt dxy 21 -1.240674 1 Pt dxz 33 -1.242584 1 Pt dxz 16 -1.076281 1 Pt px 59 -0.401701 2 S s Vector 74 Occ=0.000000D+00 E= 1.165072D+00 MO Center= -3.3D-06, 3.9D-02, 3.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -1.515851 1 Pt fxxy 5 1.487019 1 Pt s 39 -1.458796 1 Pt fxxz 6 1.216705 1 Pt s 4 -1.091205 1 Pt s 52 1.005559 2 S s 89 1.005402 3 S s 31 -0.735881 1 Pt dxx 28 -0.502456 1 Pt dyy 30 -0.504782 1 Pt dzz Vector 75 Occ=0.000000D+00 E= 1.165343D+00 MO Center= -2.4D-06, -2.0D-03, -1.9D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.525778 1 Pt fxxz 38 1.468349 1 Pt fxxy 43 -0.406891 1 Pt fyyy 46 0.408395 1 Pt fzzz 68 -0.403909 2 S pz 105 -0.403901 3 S pz 65 0.386966 2 S pz 67 0.388707 2 S py 102 0.386957 3 S pz 104 0.388698 3 S py Vector 76 Occ=0.000000D+00 E= 1.173578D+00 MO Center= 1.5D-05, -2.7D-02, -2.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.922731 1 Pt fxyy 42 -1.922731 1 Pt fxzz 41 -0.147516 1 Pt fxyz 27 0.138353 1 Pt dxz 26 -0.133152 1 Pt dxy 33 -0.107826 1 Pt dxz 32 0.103773 1 Pt dxy 21 -0.082450 1 Pt dxz 20 0.079351 1 Pt dxy 75 0.058244 2 S dyy Vector 77 Occ=0.000000D+00 E= 1.192222D+00 MO Center= 1.5D-05, -2.3D-02, -2.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.847850 1 Pt fxyz 76 0.119633 2 S dyz 113 -0.119632 3 S dyz 26 -0.098173 1 Pt dxy 27 -0.094481 1 Pt dxz 32 0.082764 1 Pt dxy 33 0.079652 1 Pt dxz 42 -0.076623 1 Pt fxzz 40 0.070984 1 Pt fxyy 20 0.057116 1 Pt dxy Vector 78 Occ=0.000000D+00 E= 1.207021D+00 MO Center= 1.8D-05, 3.4D-03, 3.3D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.274923 1 Pt s 6 3.130361 1 Pt s 4 -2.316267 1 Pt s 52 1.825498 2 S s 89 1.825535 3 S s 44 1.714200 1 Pt fyyz 45 1.530643 1 Pt fyzz 25 -1.276242 1 Pt dxx 31 -1.158742 1 Pt dxx 34 -1.139428 1 Pt dyy Vector 79 Occ=0.000000D+00 E= 1.207216D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778043 1 Pt fyzz 44 -1.589246 1 Pt fyyz 43 -0.549999 1 Pt fyyy 46 0.485397 1 Pt fzzz 39 0.258884 1 Pt fxxz 38 -0.249133 1 Pt fxxy 68 0.081170 2 S pz 105 0.081169 3 S pz 67 -0.078113 2 S py 104 -0.078112 3 S py Vector 80 Occ=0.000000D+00 E= 1.210529D+00 MO Center= -3.1D-05, -5.9D-02, -5.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.009798 1 Pt s 6 11.644239 1 Pt s 4 -8.475445 1 Pt s 52 6.588224 2 S s 89 6.587986 3 S s 25 -4.748791 1 Pt dxx 34 -4.212460 1 Pt dyy 36 -4.212608 1 Pt dzz 31 -4.134305 1 Pt dxx 28 -3.734761 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320623D+00 MO Center= 4.2D-05, 2.7D-02, 2.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712730 2 S s 89 -5.712834 3 S s 16 2.014178 1 Pt px 78 -1.910722 2 S dxx 115 1.910748 3 S dxx 81 -1.896350 2 S dyy 83 -1.896342 2 S dzz 118 1.896375 3 S dyy 120 1.896367 3 S dzz 50 -0.771387 2 S s Vector 82 Occ=0.000000D+00 E= 1.416154D+00 MO Center= 1.8D-04, 2.7D-02, 2.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993337 2 S pz 105 0.993407 3 S pz 67 0.955988 2 S py 104 -0.956056 3 S py 65 0.881111 2 S pz 102 -0.881173 3 S pz 64 -0.847982 2 S py 101 0.848042 3 S py 71 0.841755 2 S pz 108 -0.841805 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416356D+00 MO Center= 1.8D-04, 2.3D-02, 2.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.992599 2 S py 104 -0.992672 3 S py 68 0.955278 2 S pz 105 -0.955348 3 S pz 64 -0.880362 2 S py 101 0.880427 3 S py 65 -0.847261 2 S pz 102 0.847323 3 S pz 70 -0.840876 2 S py 107 0.840928 3 S py Vector 84 Occ=0.000000D+00 E= 1.435986D+00 MO Center= -1.4D-04, 3.0D-02, 2.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.925100 2 S py 104 -0.925022 3 S py 68 -0.890274 2 S pz 105 -0.890199 3 S pz 38 0.844105 1 Pt fxxy 64 0.819045 2 S py 101 0.818976 3 S py 39 0.812328 1 Pt fxxz 65 0.788212 2 S pz 102 0.788146 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436204D+00 MO Center= -1.4D-04, 2.2D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924300 2 S pz 105 0.924225 3 S pz 67 -0.889505 2 S py 104 -0.889432 3 S py 39 -0.846883 1 Pt fxxz 38 0.815002 1 Pt fxxy 65 -0.818335 2 S pz 102 -0.818268 3 S pz 64 0.787529 2 S py 101 0.787465 3 S py Vector 86 Occ=0.000000D+00 E= 1.528481D+00 MO Center= -1.7D-07, -4.8D-03, -4.6D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.459390 1 Pt s 4 -11.344152 1 Pt s 31 -8.039896 1 Pt dxx 6 7.790665 1 Pt s 52 6.791727 2 S s 89 6.791669 3 S s 28 -6.352267 1 Pt dyy 30 -6.352276 1 Pt dzz 25 -3.858659 1 Pt dxx 34 -3.608503 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.724975D+00 MO Center= 8.0D-05, 1.7D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.994053 2 S s 89 -2.994111 3 S s 16 1.460117 1 Pt px 69 1.412006 2 S px 106 1.412043 3 S px 66 -1.278759 2 S px 103 -1.278805 3 S px 81 -1.021387 2 S dyy 83 -1.021427 2 S dzz 118 1.021411 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807424D+00 MO Center= -4.2D-05, 2.2D-02, 2.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.664452 1 Pt s 4 -5.490984 1 Pt s 28 -3.708223 1 Pt dyy 30 -3.708285 1 Pt dzz 6 3.069954 1 Pt s 34 -1.912361 1 Pt dyy 36 -1.912358 1 Pt dzz 31 -1.843111 1 Pt dxx 25 -1.704668 1 Pt dxx 52 1.561474 2 S s Vector 89 Occ=0.000000D+00 E= 1.817138D+00 MO Center= 2.6D-04, 3.0D-02, 2.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674056 2 S dyy 77 -0.674056 2 S dzz 112 -0.674128 3 S dyy 114 0.674128 3 S dzz 81 -0.423167 2 S dyy 83 0.423167 2 S dzz 118 0.423213 3 S dyy 120 -0.423213 3 S dzz 40 -0.193642 1 Pt fxyy 42 0.193642 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817248D+00 MO Center= 2.6D-04, 3.0D-02, 2.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.347835 2 S dyz 113 -1.347980 3 S dyz 82 -0.846282 2 S dyz 119 0.846375 3 S dyz 41 -0.396831 1 Pt fxyz 73 0.033747 2 S dxy 110 0.033750 3 S dxy 74 0.032479 2 S dxz 111 0.032482 3 S dxz 77 -0.026512 2 S dzz Vector 91 Occ=0.000000D+00 E= 1.829819D+00 MO Center= -2.3D-04, 2.8D-02, 2.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677308 2 S dyy 77 -0.677308 2 S dzz 112 0.677237 3 S dyy 114 -0.677237 3 S dzz 81 -0.436272 2 S dyy 83 0.436273 2 S dzz 118 -0.436228 3 S dyy 120 0.436228 3 S dzz 34 0.121638 1 Pt dyy 36 -0.121638 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829824D+00 MO Center= -2.3D-04, 2.8D-02, 2.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354597 2 S dyz 113 1.354453 3 S dyz 82 -0.872558 2 S dyz 119 -0.872468 3 S dyz 35 0.243889 1 Pt dyz 29 -0.120208 1 Pt dyz 23 0.040345 1 Pt dyz 5 -0.032871 1 Pt s 75 0.025882 2 S dyy 77 -0.025799 2 S dzz Vector 93 Occ=0.000000D+00 E= 1.933610D+00 MO Center= 8.6D-05, 2.5D-02, 2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941605 2 S dxz 111 0.941636 3 S dxz 73 0.906146 2 S dxy 110 -0.906176 3 S dxy 39 -0.781792 1 Pt fxxz 38 0.752351 1 Pt fxxy 80 0.675413 2 S dxz 117 -0.675438 3 S dxz 79 -0.649979 2 S dxy 116 0.650002 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.934793D+00 MO Center= 8.6D-05, 2.5D-02, 2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.938899 2 S dxy 110 -0.938929 3 S dxy 74 0.903542 2 S dxz 111 -0.903571 3 S dxz 5 0.774251 1 Pt s 38 0.775368 1 Pt fxxy 39 0.746169 1 Pt fxxz 79 -0.675241 2 S dxy 116 0.675266 3 S dxy 80 -0.649813 2 S dxz Vector 95 Occ=0.000000D+00 E= 1.998530D+00 MO Center= -4.9D-05, 2.8D-02, 2.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990373 2 S dxz 111 -0.990344 3 S dxz 73 0.953086 2 S dxy 110 0.953059 3 S dxy 80 0.828482 2 S dxz 117 0.828460 3 S dxz 79 -0.797290 2 S dxy 116 -0.797269 3 S dxy 33 0.627391 1 Pt dxz 32 -0.603771 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998777D+00 MO Center= -4.9D-05, 2.7D-02, 2.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.989495 2 S dxy 110 0.989466 3 S dxy 74 0.952242 2 S dxz 111 0.952214 3 S dxz 79 -0.828073 2 S dxy 116 -0.828050 3 S dxy 80 -0.796897 2 S dxz 117 -0.796875 3 S dxz 32 -0.631845 1 Pt dxy 33 -0.608057 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190309D+00 MO Center= 1.5D-05, -1.3D-02, -1.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.275809 1 Pt pz 14 3.153355 1 Pt py 44 1.985616 1 Pt fyyz 46 1.970532 1 Pt fzzz 45 -1.913199 1 Pt fyzz 43 -1.896267 1 Pt fyyy 39 1.771495 1 Pt fxxz 38 -1.705275 1 Pt fxxy 12 0.663605 1 Pt pz 11 -0.638798 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190397D+00 MO Center= 1.7D-05, -1.9D-02, -1.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.270199 1 Pt py 15 3.147957 1 Pt pz 45 -1.981541 1 Pt fyzz 43 -1.966872 1 Pt fyyy 44 -1.909229 1 Pt fyyz 46 -1.892763 1 Pt fzzz 38 -1.772669 1 Pt fxxy 39 -1.706405 1 Pt fxxz 11 -0.662251 1 Pt py 12 -0.637496 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203668D+00 MO Center= 2.3D-05, 2.1D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926486 1 Pt px 13 1.424080 1 Pt px 52 1.326650 2 S s 89 -1.326668 3 S s 59 1.051049 2 S s 96 -1.051028 3 S s 51 -0.801056 2 S s 78 0.799105 2 S dxx 88 0.801050 3 S s 115 -0.799097 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352045D+00 MO Center= 2.8D-06, 6.0D-03, 5.8D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.485257 1 Pt s 4 -4.568193 1 Pt s 28 -3.355569 1 Pt dyy 30 -3.355630 1 Pt dzz 52 -2.468410 2 S s 89 -2.468392 3 S s 6 1.737875 1 Pt s 66 -1.723572 2 S px 103 1.723546 3 S px 34 -1.485045 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506741D+00 MO Center= 3.0D-05, -1.2D-02, -1.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.133970 1 Pt px 40 -3.986120 1 Pt fxyy 42 -3.986230 1 Pt fxzz 37 -2.961346 1 Pt fxxx 10 -1.800643 1 Pt px 16 -0.808837 1 Pt px 66 0.662473 2 S px 103 0.662492 3 S px 78 0.645976 2 S dxx 115 -0.645995 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547078D+00 MO Center= 5.6D-06, -3.3D-03, -3.1D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.902420 1 Pt s 25 -6.321687 1 Pt dxx 28 -5.568593 1 Pt dyy 30 -5.568570 1 Pt dzz 3 -4.510989 1 Pt s 31 -3.288227 1 Pt dxx 6 2.201588 1 Pt s 34 -2.178014 1 Pt dyy 36 -2.178016 1 Pt dzz 52 1.181943 2 S s Vector 103 Occ=0.000000D+00 E= 3.569341D+00 MO Center= 1.7D-04, 2.8D-02, 2.7D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.011149 1 Pt s 6 5.944863 1 Pt s 51 5.529321 2 S s 88 5.529687 3 S s 52 5.315714 2 S s 89 5.316092 3 S s 4 -4.481991 1 Pt s 28 -2.742344 1 Pt dyy 30 -2.742354 1 Pt dzz 31 -2.619764 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585268D+00 MO Center= -1.4D-04, 2.6D-02, 2.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.759592 2 S s 89 -5.759224 3 S s 51 5.410317 2 S s 88 -5.409946 3 S s 81 -2.602449 2 S dyy 83 -2.602434 2 S dzz 118 2.602281 3 S dyy 120 2.602266 3 S dzz 78 -2.491289 2 S dxx 115 2.491117 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196116D+01 MO Center= 2.1D-04, 2.9D-02, 2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646566 2 S s 88 3.646875 3 S s 5 2.661999 1 Pt s 6 2.465699 1 Pt s 52 2.408736 2 S s 89 2.408950 3 S s 49 -2.251608 2 S s 86 -2.251799 3 S s 4 -1.855584 1 Pt s 72 -1.687640 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197891D+01 MO Center= -1.8D-04, 2.9D-02, 2.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627345 2 S s 88 -3.627036 3 S s 52 2.582135 2 S s 89 -2.581926 3 S s 49 -2.252860 2 S s 86 2.252669 3 S s 72 -1.708108 2 S dxx 109 1.707964 3 S dxx 75 -1.698804 2 S dyy 77 -1.698805 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314658D+01 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.031922 1 Pt s 3 -13.985503 1 Pt s 19 -11.333206 1 Pt dxx 22 -11.375514 1 Pt dyy 24 -11.375515 1 Pt dzz 2 -6.332344 1 Pt s 1 2.405055 1 Pt s 5 1.785312 1 Pt s 25 -0.841129 1 Pt dxx 6 -0.808641 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698270D+01 MO Center= 4.1D-04, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700409 2 S pz 95 -0.700527 3 S pz 57 0.674005 2 S py 94 0.674118 3 S py 55 0.617142 2 S pz 92 0.617245 3 S pz 54 -0.593876 2 S py 91 -0.593976 3 S py 65 0.478971 2 S pz 102 0.479052 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698276D+01 MO Center= 4.1D-04, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699949 2 S py 94 0.700066 3 S py 58 0.673561 2 S pz 95 0.673674 3 S pz 54 -0.616734 2 S py 91 -0.616837 3 S py 55 -0.593484 2 S pz 92 -0.593583 3 S pz 64 -0.478667 2 S py 101 -0.478747 3 S py Vector 110 Occ=0.000000D+00 E= 1.699213D+01 MO Center= -3.7D-04, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701064 2 S pz 95 0.700946 3 S pz 57 0.674656 2 S py 94 -0.674543 3 S py 55 0.617301 2 S pz 92 -0.617197 3 S pz 54 -0.594049 2 S py 91 0.593949 3 S py 65 0.481361 2 S pz 102 -0.481281 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699225D+01 MO Center= -3.7D-04, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700909 2 S py 94 -0.700792 3 S py 58 0.674507 2 S pz 95 -0.674395 3 S pz 54 -0.617160 2 S py 91 0.617057 3 S py 55 -0.593913 2 S pz 92 0.593814 3 S pz 64 -0.481276 2 S py 101 0.481196 3 S py Vector 112 Occ=0.000000D+00 E= 1.714344D+01 MO Center= 5.0D-05, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984179 2 S px 93 0.984193 3 S px 53 -0.857741 2 S px 90 -0.857753 3 S px 63 -0.721212 2 S px 100 -0.721222 3 S px 66 0.504715 2 S px 103 0.504723 3 S px 13 0.395895 1 Pt px 69 -0.273977 2 S px Vector 113 Occ=0.000000D+00 E= 1.735282D+01 MO Center= -1.4D-05, 2.7D-02, 2.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.000922 2 S px 93 -1.000908 3 S px 31 -0.899439 1 Pt dxx 52 0.865965 2 S s 89 0.865962 3 S s 53 -0.859308 2 S px 90 0.859296 3 S px 63 -0.804805 2 S px 100 0.804794 3 S px 66 0.768471 2 S px Vector 114 Occ=0.000000D+00 E= 4.932313D+01 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100965 1 Pt pz 11 2.984498 1 Pt py 9 2.351675 1 Pt pz 8 -2.263350 1 Pt py 44 2.014938 1 Pt fyyz 46 2.014937 1 Pt fzzz 39 2.001303 1 Pt fxxz 43 -1.939259 1 Pt fyyy 45 -1.939260 1 Pt fyzz 38 -1.926137 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932527D+01 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100658 1 Pt py 12 2.984202 1 Pt pz 8 -2.351695 1 Pt py 9 -2.263369 1 Pt pz 43 -2.015531 1 Pt fyyy 45 -2.015515 1 Pt fyzz 38 -2.001561 1 Pt fxxy 44 -1.939813 1 Pt fyyz 46 -1.939831 1 Pt fzzz 39 -1.926385 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027075D+01 MO Center= 1.5D-05, -1.5D-02, -1.4D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.120979 1 Pt px 13 3.338779 1 Pt px 7 -3.274282 1 Pt px 40 -3.156943 1 Pt fxyy 42 -3.156953 1 Pt fxzz 37 -3.049135 1 Pt fxxx 16 -0.440931 1 Pt px 59 -0.344474 2 S s 96 0.344470 3 S s 52 0.238584 2 S s Vector 117 Occ=0.000000D+00 E= 7.954121D+01 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389826 1 Pt s 2 -9.888125 1 Pt s 19 -9.581336 1 Pt dxx 22 -9.593620 1 Pt dyy 24 -9.593621 1 Pt dzz 3 -9.029917 1 Pt s 1 4.699735 1 Pt s 5 -1.057059 1 Pt s 6 -0.704231 1 Pt s 31 0.328885 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942236D+02 MO Center= 2.6D-04, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378152 2 S s 85 1.378298 3 S s 49 -1.226851 2 S s 86 -1.226981 3 S s 47 -1.098463 2 S s 84 -1.098579 3 S s 51 0.832310 2 S s 88 0.832398 3 S s 5 0.610738 1 Pt s 50 0.610489 2 S s Vector 119 Occ=0.000000D+00 E= 1.942408D+02 MO Center= -2.3D-04, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378451 2 S s 85 -1.378305 3 S s 49 -1.227831 2 S s 86 1.227701 3 S s 47 -1.098612 2 S s 84 1.098496 3 S s 51 0.827548 2 S s 88 -0.827460 3 S s 50 0.607921 2 S s 87 -0.607856 3 S s Vector 120 Occ=0.000000D+00 E= 2.981046D+02 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.692588 1 Pt s 2 -4.558464 1 Pt s 19 -3.884703 1 Pt dxx 22 -3.888914 1 Pt dyy 24 -3.888914 1 Pt dzz 3 -3.531417 1 Pt s 1 3.417779 1 Pt s 5 -0.514292 1 Pt s 6 -0.285509 1 Pt s 28 0.152520 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913768D+01 MO Center= 2.3D+00, 2.9D-02, 2.8D-02, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.653606 3 S s 84 0.410609 3 S s 48 -0.026928 2 S s Vector 2 Occ=1.000000D+00 E=-8.913767D+01 MO Center= -2.3D+00, 2.9D-02, 2.8D-02, r^2= 4.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.653606 2 S s 47 0.410609 2 S s 85 0.026929 3 S s Vector 3 Occ=1.000000D+00 E=-8.218170D+00 MO Center= 1.5D+00, 2.9D-02, 2.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.537850 3 S s 86 0.473977 3 S s 85 -0.291635 3 S s 50 -0.245289 2 S s 49 -0.216187 2 S s 48 0.133021 2 S s 84 -0.108816 3 S s 47 0.049634 2 S s Vector 4 Occ=1.000000D+00 E=-8.218168D+00 MO Center= -1.5D+00, 2.9D-02, 2.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.537893 2 S s 49 0.473982 2 S s 48 -0.291635 2 S s 87 0.245383 3 S s 86 0.216199 3 S s 85 -0.133022 3 S s 47 -0.108816 2 S s 84 -0.049634 3 S s Vector 5 Occ=1.000000D+00 E=-6.175648D+00 MO Center= 3.8D-01, 2.9D-02, 2.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.539059 3 S px 56 -0.457425 2 S px 90 0.288259 3 S px 53 -0.244616 2 S px 100 0.045717 3 S px 63 -0.038894 2 S px Vector 6 Occ=1.000000D+00 E=-6.175640D+00 MO Center= -3.8D-01, 2.9D-02, 2.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.539164 2 S px 93 0.457550 3 S px 53 0.288250 2 S px 90 0.244607 3 S px 63 0.045119 2 S px 100 0.038190 3 S px Vector 7 Occ=1.000000D+00 E=-6.174132D+00 MO Center= 2.0D+00, 2.9D-02, 2.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.494026 3 S py 95 0.475531 3 S pz 91 0.263429 3 S py 92 0.253567 3 S pz 57 -0.126111 2 S py 58 -0.121393 2 S pz 54 -0.067248 2 S py 55 -0.064732 2 S pz 101 0.041144 3 S py 102 0.039603 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174130D+00 MO Center= 2.0D+00, 2.9D-02, 2.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.494084 3 S pz 94 0.475641 3 S py 92 -0.263460 3 S pz 91 0.253625 3 S py 58 0.126999 2 S pz 57 -0.122035 2 S py 55 0.067721 2 S pz 54 -0.065075 2 S py 102 -0.041149 3 S pz 101 0.039613 3 S py Vector 9 Occ=1.000000D+00 E=-6.174130D+00 MO Center= -2.0D+00, 2.9D-02, 2.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.494050 2 S py 58 0.475507 2 S pz 54 0.263441 2 S py 55 0.253554 2 S pz 94 0.126012 3 S py 95 0.121505 3 S pz 91 0.067191 3 S py 92 0.064788 3 S pz 64 0.041137 2 S py 65 0.039593 2 S pz Vector 10 Occ=1.000000D+00 E=-6.174129D+00 MO Center= -2.0D+00, 2.9D-02, 2.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.494109 2 S pz 57 0.475618 2 S py 55 -0.263472 2 S pz 54 0.253612 2 S py 95 -0.126902 3 S pz 94 0.122150 3 S py 92 -0.067665 3 S pz 91 0.065132 3 S py 65 -0.041142 2 S pz 64 0.039602 2 S py Vector 11 Occ=1.000000D+00 E=-4.217882D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031018 1 Pt s 2 -0.899754 1 Pt s 1 0.304431 1 Pt s 4 0.304902 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466718D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355305 1 Pt py 12 0.341936 1 Pt pz 8 0.330612 1 Pt py 9 0.318172 1 Pt pz 14 0.083647 1 Pt py 15 0.080500 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466387D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355302 1 Pt pz 11 -0.341933 1 Pt py 9 0.330618 1 Pt pz 8 -0.318178 1 Pt py 15 0.083682 1 Pt pz 14 -0.080533 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.442057D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489059 1 Pt px 7 0.457655 1 Pt px 13 0.124060 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986967D-01 MO Center= 6.7D-05, 2.2D-02, 2.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460395 2 S s 88 0.460407 3 S s 50 -0.238249 2 S s 87 -0.238255 3 S s 52 0.210834 2 S s 89 0.210839 3 S s 49 -0.152657 2 S s 86 -0.152661 3 S s 3 -0.148774 1 Pt s 25 0.125898 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.752447D-01 MO Center= -2.8D-05, 2.8D-02, 2.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492828 2 S s 88 -0.492818 3 S s 50 -0.253410 2 S s 87 0.253405 3 S s 52 0.216793 2 S s 89 -0.216788 3 S s 49 -0.162513 2 S s 86 0.162509 3 S s 10 0.082854 1 Pt px 48 0.074622 2 S s Vector 17 Occ=1.000000D+00 E=-6.177543D-01 MO Center= 1.9D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415881 1 Pt dxx 25 0.295207 1 Pt dxx 66 0.276103 2 S px 103 -0.276104 3 S px 22 -0.217077 1 Pt dyy 24 -0.217005 1 Pt dzz 51 -0.170583 2 S s 88 -0.170582 3 S s 3 -0.157978 1 Pt s 63 0.142935 2 S px Vector 18 Occ=1.000000D+00 E=-5.752835D-01 MO Center= 1.9D-05, -1.3D-02, -1.2D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228040 1 Pt dyz 29 0.591842 1 Pt dyz 35 0.174411 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.656919D-01 MO Center= 7.1D-06, -3.9D-03, -3.8D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.755184 1 Pt dxy 21 0.726758 1 Pt dxz 26 0.399567 1 Pt dxy 27 0.384527 1 Pt dxz 32 0.142059 1 Pt dxy 33 0.136712 1 Pt dxz 67 -0.104885 2 S py 104 0.104883 3 S py 68 -0.100937 2 S pz 105 0.100935 3 S pz Vector 20 Occ=1.000000D+00 E=-5.653584D-01 MO Center= 1.4D-05, -8.1D-03, -7.8D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756285 1 Pt dxz 20 0.727817 1 Pt dxy 27 -0.400160 1 Pt dxz 26 0.385098 1 Pt dxy 33 -0.142376 1 Pt dxz 32 0.137016 1 Pt dxy 68 0.106068 2 S pz 105 -0.106068 3 S pz 67 -0.102076 2 S py 104 0.102075 3 S py Vector 21 Occ=1.000000D+00 E=-5.460106D-01 MO Center= 1.4D-05, -1.2D-02, -1.2D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606379 1 Pt dyy 24 -0.606379 1 Pt dzz 28 0.298209 1 Pt dyy 30 -0.298209 1 Pt dzz 34 0.097813 1 Pt dyy 36 -0.097813 1 Pt dzz 23 -0.046522 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.104153D-01 MO Center= 9.3D-05, 1.8D-02, 1.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.427094 2 S px 103 0.427105 3 S px 63 0.207354 2 S px 100 0.207361 3 S px 69 0.181861 2 S px 106 0.181866 3 S px 10 0.170259 1 Pt px 56 -0.141886 2 S px 93 -0.141891 3 S px 16 -0.134582 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.042546D-01 MO Center= -6.0D-05, 3.2D-03, 3.0D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.458987 1 Pt s 5 -0.461193 1 Pt s 19 0.454781 1 Pt dxx 2 -0.262431 1 Pt s 22 -0.206866 1 Pt dyy 24 -0.207029 1 Pt dzz 25 0.187278 1 Pt dxx 6 -0.183337 1 Pt s 28 -0.157629 1 Pt dyy 30 -0.157699 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103176D-01 MO Center= 6.3D-05, 1.3D-02, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291142 2 S py 104 0.291148 3 S py 68 0.280192 2 S pz 105 0.280198 3 S pz 70 0.172282 2 S py 107 0.172286 3 S py 71 0.165802 2 S pz 108 0.165806 3 S pz 64 0.139556 2 S py 101 0.139560 3 S py Vector 25 Occ=0.000000D+00 E=-4.103066D-01 MO Center= 6.0D-05, 2.3D-02, 2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291472 2 S pz 105 -0.291478 3 S pz 67 0.280510 2 S py 104 0.280516 3 S py 71 -0.172847 2 S pz 108 -0.172850 3 S pz 70 0.166346 2 S py 107 0.166349 3 S py 65 -0.139651 2 S pz 102 -0.139654 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672693D-01 MO Center= -2.2D-05, 2.3D-02, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413757 1 Pt dxy 21 0.398181 1 Pt dxz 67 0.286940 2 S py 104 -0.286934 3 S py 68 0.276138 2 S pz 105 -0.276132 3 S pz 26 0.192915 1 Pt dxy 27 0.185653 1 Pt dxz 70 0.184934 2 S py 107 -0.184930 3 S py Vector 27 Occ=0.000000D+00 E=-3.672222D-01 MO Center= -2.0D-05, 2.3D-02, 2.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413747 1 Pt dxz 20 0.398171 1 Pt dxy 68 -0.287389 2 S pz 105 0.287384 3 S pz 67 0.276570 2 S py 104 -0.276565 3 S py 27 -0.192849 1 Pt dxz 26 0.185589 1 Pt dxy 71 -0.185221 2 S pz 108 0.185218 3 S pz Vector 28 Occ=0.000000D+00 E=-2.085124D-01 MO Center= 2.1D-05, -6.6D-02, -6.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.327403 1 Pt s 5 0.740519 1 Pt s 19 0.354447 1 Pt dxx 69 -0.353788 2 S px 106 0.353788 3 S px 66 -0.312162 2 S px 103 0.312162 3 S px 3 -0.309802 1 Pt s 52 -0.303399 2 S s 89 -0.303400 3 S s Vector 29 Occ=0.000000D+00 E=-1.751757D-01 MO Center= 1.6D-05, -1.4D-02, -1.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.765126 1 Pt pz 17 0.736300 1 Pt py 15 -0.240808 1 Pt pz 14 0.231736 1 Pt py 12 0.200749 1 Pt pz 11 -0.193186 1 Pt py 71 0.162064 2 S pz 108 0.162063 3 S pz 70 -0.155958 2 S py 107 -0.155957 3 S py Vector 30 Occ=0.000000D+00 E=-1.749485D-01 MO Center= 1.7D-05, 6.9D-02, 6.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.762860 1 Pt py 18 0.734120 1 Pt pz 6 0.278768 1 Pt s 14 0.239298 1 Pt py 15 0.230283 1 Pt pz 11 -0.199569 1 Pt py 12 -0.192050 1 Pt pz 70 -0.161600 2 S py 107 -0.161599 3 S py 71 -0.155511 2 S pz Vector 31 Occ=0.000000D+00 E=-1.142470D-01 MO Center= 6.7D-05, -9.6D-03, -9.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.478582 2 S s 96 -1.478620 3 S s 16 0.474820 1 Pt px 52 -0.376961 2 S s 89 0.376971 3 S s 69 0.311601 2 S px 106 0.311614 3 S px 51 -0.243628 2 S s 88 0.243629 3 S s 50 0.093772 2 S s Vector 32 Occ=0.000000D+00 E=-1.062135D-01 MO Center= -2.9D-05, 1.4D-02, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.450411 2 S s 96 1.450380 3 S s 4 -0.768647 1 Pt s 31 -0.758014 1 Pt dxx 34 -0.555910 1 Pt dyy 36 -0.555911 1 Pt dzz 69 0.463839 2 S px 106 -0.463831 3 S px 3 0.440023 1 Pt s 28 -0.438991 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.657523D-02 MO Center= 1.2D-04, -1.3D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.816112 2 S py 98 0.816129 3 S py 62 0.791193 2 S pz 99 0.791207 3 S pz 6 -0.656933 1 Pt s 17 -0.564527 1 Pt py 18 -0.547252 1 Pt pz 60 0.458926 2 S px 97 -0.459015 3 S px 70 -0.247060 2 S py Vector 34 Occ=0.000000D+00 E=-6.635394D-02 MO Center= 7.8D-05, 4.7D-02, 4.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.863711 2 S pz 99 -0.863728 3 S pz 61 0.836642 2 S py 98 0.836658 3 S py 18 0.592064 1 Pt pz 17 -0.573546 1 Pt py 71 0.262187 2 S pz 108 0.262193 3 S pz 70 -0.253961 2 S py 107 -0.253967 3 S py Vector 35 Occ=0.000000D+00 E=-6.433095D-02 MO Center= 1.6D-05, 2.4D-01, 2.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.308240 2 S px 97 1.308237 3 S px 6 1.190480 1 Pt s 69 0.427613 2 S px 106 -0.427619 3 S px 59 -0.323101 2 S s 96 -0.323084 3 S s 61 0.279673 2 S py 98 0.279660 3 S py 52 0.275615 2 S s Vector 36 Occ=0.000000D+00 E=-5.569219D-02 MO Center= -3.2D-06, 2.6D-02, 2.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.846110 2 S py 98 -0.846102 3 S py 62 0.821190 2 S pz 99 -0.821182 3 S pz 70 -0.312650 2 S py 107 0.312647 3 S py 71 -0.303467 2 S pz 108 0.303464 3 S pz 60 -0.238751 2 S px 97 -0.238786 3 S px Vector 37 Occ=0.000000D+00 E=-5.551825D-02 MO Center= -4.1D-05, 2.9D-02, 2.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.853768 2 S pz 99 0.853749 3 S pz 61 0.828483 2 S py 98 -0.828465 3 S py 71 0.317834 2 S pz 108 -0.317827 3 S pz 70 -0.308396 2 S py 107 0.308390 3 S py 68 0.114762 2 S pz 105 -0.114761 3 S pz Vector 38 Occ=0.000000D+00 E=-4.912481D-02 MO Center= -6.1D-05, 9.5D-02, 9.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.908053 2 S s 96 -1.908030 3 S s 60 1.764590 2 S px 97 1.764557 3 S px 16 1.568354 1 Pt px 78 -0.153734 2 S dxx 115 0.153735 3 S dxx 66 -0.145514 2 S px 103 -0.145511 3 S px 61 0.112404 2 S py Vector 39 Occ=0.000000D+00 E= 3.098435D-02 MO Center= 3.0D-06, -9.6D-02, -9.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.197941 1 Pt px 59 4.653482 2 S s 96 -4.653402 3 S s 69 1.781881 2 S px 106 1.781863 3 S px 52 1.512785 2 S s 89 -1.512752 3 S s 60 0.922545 2 S px 97 0.922519 3 S px 78 -0.214583 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.682251D-02 MO Center= 1.6D-05, -1.0D-02, -9.8D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.836745 1 Pt dyz 29 -0.568986 1 Pt dyz 23 -0.448636 1 Pt dyz 6 -0.414738 1 Pt s 82 0.313474 2 S dyz 119 0.313474 3 S dyz 59 0.122455 2 S s 96 0.122432 3 S s 34 0.096643 1 Pt dyy 76 0.073996 2 S dyz Vector 41 Occ=0.000000D+00 E= 4.843348D-02 MO Center= 1.7D-05, -5.9D-02, -5.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.533854 1 Pt s 59 -6.091417 2 S s 96 -6.091420 3 S s 60 -3.270970 2 S px 97 3.270965 3 S px 4 -3.231525 1 Pt s 34 -2.981672 1 Pt dyy 36 -2.983106 1 Pt dzz 31 -2.694595 1 Pt dxx 25 -1.638302 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.061755D-02 MO Center= 1.6D-05, -1.0D-02, -9.9D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917759 1 Pt dyy 36 -0.917765 1 Pt dzz 28 -0.295173 1 Pt dyy 30 0.295170 1 Pt dzz 22 -0.227329 1 Pt dyy 24 0.227329 1 Pt dzz 81 0.160157 2 S dyy 83 -0.160157 2 S dzz 118 0.160158 3 S dyy 120 -0.160158 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.406993D-02 MO Center= 2.5D-05, 2.6D-03, 2.5D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.490165 1 Pt dxz 32 1.433979 1 Pt dxy 71 -0.499278 2 S pz 108 0.499277 3 S pz 70 0.480452 2 S py 107 -0.480451 3 S py 27 0.422885 1 Pt dxz 26 -0.406941 1 Pt dxy 21 0.375578 1 Pt dxz 20 -0.361417 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.445489D-02 MO Center= 2.7D-05, 4.9D-02, 4.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.490790 1 Pt dxy 33 1.434581 1 Pt dxz 16 0.786576 1 Pt px 59 0.533067 2 S s 96 -0.533130 3 S s 70 0.497566 2 S py 107 -0.497564 3 S py 71 0.478807 2 S pz 108 -0.478808 3 S pz 26 -0.421075 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.232338D-01 MO Center= 1.1D-04, 4.0D-02, 3.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.056107 1 Pt s 52 -3.175232 2 S s 89 -3.175259 3 S s 69 -2.792653 2 S px 106 2.792706 3 S px 60 1.873225 2 S px 97 -1.873306 3 S px 31 1.567792 1 Pt dxx 4 -1.346806 1 Pt s 25 -0.878048 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.400077D-01 MO Center= -6.6D-05, 2.2D-02, 2.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.249270 2 S px 97 2.249213 3 S px 59 1.857927 2 S s 96 -1.857897 3 S s 69 -1.672192 2 S px 106 -1.672115 3 S px 16 1.256180 1 Pt px 52 -0.925126 2 S s 89 0.925017 3 S s 13 -0.759369 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.531932D-01 MO Center= 4.6D-05, 2.6D-02, 2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.295676 2 S pz 108 -1.295691 3 S pz 70 1.239905 2 S py 107 1.239925 3 S py 62 0.802341 2 S pz 99 0.802353 3 S pz 61 -0.767787 2 S py 98 -0.767804 3 S py 68 0.473451 2 S pz 105 0.473456 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532571D-01 MO Center= 3.9D-05, 9.4D-02, 9.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.291472 2 S py 107 1.291484 3 S py 71 1.235837 2 S pz 108 1.235849 3 S pz 61 -0.803080 2 S py 98 -0.803090 3 S py 62 -0.768502 2 S pz 99 -0.768512 3 S pz 67 -0.471420 2 S py 104 -0.471424 3 S py Vector 49 Occ=0.000000D+00 E= 1.729782D-01 MO Center= 2.5D-05, 3.8D-02, 3.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.467184 1 Pt s 4 -4.637839 1 Pt s 31 -3.604285 1 Pt dxx 34 -2.304344 1 Pt dyy 36 -2.304269 1 Pt dzz 28 -2.208956 1 Pt dyy 30 -2.208967 1 Pt dzz 6 2.158547 1 Pt s 25 -2.058710 1 Pt dxx 69 1.603177 2 S px Vector 50 Occ=0.000000D+00 E= 1.769841D-01 MO Center= -1.2D-05, 3.2D-02, 3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.472352 2 S pz 108 1.472337 3 S pz 70 1.392974 2 S py 107 -1.392961 3 S py 62 1.127440 2 S pz 99 -1.127429 3 S pz 61 -1.066672 2 S py 98 1.066660 3 S py 68 0.500494 2 S pz 105 -0.500488 3 S pz Vector 51 Occ=0.000000D+00 E= 1.770430D-01 MO Center= -5.1D-06, 5.4D-02, 5.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.470346 2 S py 107 -1.470334 3 S py 71 1.391004 2 S pz 108 -1.390996 3 S pz 61 -1.125260 2 S py 98 1.125243 3 S py 62 -1.064527 2 S pz 99 1.064512 3 S pz 67 -0.499821 2 S py 104 0.499819 3 S py Vector 52 Occ=0.000000D+00 E= 1.984522D-01 MO Center= 2.6D-06, 5.9D-02, 5.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.473051 1 Pt px 59 2.130257 2 S s 96 -2.130244 3 S s 69 1.612925 2 S px 106 1.612907 3 S px 52 -1.120678 2 S s 89 1.120695 3 S s 78 0.665450 2 S dxx 115 -0.665449 3 S dxx 13 -0.523028 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018150D-01 MO Center= 2.0D-05, 2.7D-02, 2.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.091291 2 S dyz 119 -1.091270 3 S dyz 76 0.238816 2 S dyz 113 -0.238811 3 S dyz 41 -0.157362 1 Pt fxyz 116 0.040364 3 S dxy 79 0.040021 2 S dxy 117 0.038848 3 S dxz 80 0.038515 2 S dxz 16 0.035462 1 Pt px Vector 54 Occ=0.000000D+00 E= 2.019413D-01 MO Center= 3.9D-05, 2.7D-02, 2.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.545710 2 S dyy 83 -0.545711 2 S dzz 118 -0.545709 3 S dyy 120 0.545709 3 S dzz 75 0.119456 2 S dyy 77 -0.119457 2 S dzz 112 -0.119456 3 S dyy 114 0.119456 3 S dzz 40 -0.076986 1 Pt fxyy 42 0.076986 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.021956D-01 MO Center= 6.2D-05, -6.7D-04, -6.6D-04, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.844260 1 Pt s 17 0.782399 1 Pt py 18 0.753606 1 Pt pz 79 -0.690919 2 S dxy 116 0.690900 3 S dxy 80 -0.665499 2 S dxz 117 0.665481 3 S dxz 5 0.614896 1 Pt s 14 -0.614240 1 Pt py 52 -0.615565 2 S s Vector 56 Occ=0.000000D+00 E= 2.024162D-01 MO Center= 3.5D-05, 1.4D-02, 1.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.781241 1 Pt pz 17 0.752491 1 Pt py 80 0.699385 2 S dxz 117 -0.699373 3 S dxz 79 -0.673642 2 S dxy 116 0.673630 3 S dxy 15 0.619976 1 Pt pz 14 -0.597151 1 Pt py 12 -0.238634 1 Pt pz 11 0.229848 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.439230D-01 MO Center= -2.6D-05, 3.5D-02, 3.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.057701 2 S dyz 119 1.057677 3 S dyz 35 -0.900291 1 Pt dyz 76 0.238641 2 S dyz 113 0.238636 3 S dyz 29 0.221953 1 Pt dyz 23 0.155669 1 Pt dyz 79 0.058059 2 S dxy 116 -0.058060 3 S dxy 80 0.055876 2 S dxz Vector 58 Occ=0.000000D+00 E= 2.445095D-01 MO Center= -2.5D-05, 3.5D-02, 3.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.527837 2 S dyy 83 -0.527838 2 S dzz 118 0.527826 3 S dyy 120 -0.527826 3 S dzz 34 -0.457844 1 Pt dyy 36 0.457845 1 Pt dzz 75 0.119121 2 S dyy 77 -0.119121 2 S dzz 112 0.119119 3 S dyy 114 -0.119119 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.493414D-01 MO Center= 8.7D-05, -5.3D-02, -5.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.811083 1 Pt s 5 8.506785 1 Pt s 4 -7.647575 1 Pt s 34 -5.929609 1 Pt dyy 36 -5.929768 1 Pt dzz 59 -5.245503 2 S s 96 -5.245136 3 S s 31 -4.708630 1 Pt dxx 25 -3.674416 1 Pt dxx 52 3.665228 2 S s Vector 60 Occ=0.000000D+00 E= 3.572692D-01 MO Center= -6.3D-05, -8.7D-02, -8.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.793590 1 Pt px 52 7.738727 2 S s 89 -7.738216 3 S s 59 3.538196 2 S s 96 -3.538797 3 S s 69 2.717988 2 S px 106 2.717861 3 S px 51 -2.062020 2 S s 88 2.061872 3 S s 81 -1.328617 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.712230D-01 MO Center= 2.6D-05, -5.5D-03, -5.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.954535 1 Pt pz 14 1.880704 1 Pt py 12 0.818015 1 Pt pz 11 -0.787115 1 Pt py 18 0.688900 1 Pt pz 17 -0.662875 1 Pt py 39 0.477191 1 Pt fxxz 62 -0.475668 2 S pz 99 -0.475674 3 S pz 38 -0.459165 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.724974D-01 MO Center= 2.2D-05, -4.5D-02, -4.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.457259 1 Pt s 5 2.892055 1 Pt s 4 -2.443731 1 Pt s 14 -1.877157 1 Pt py 34 -1.843839 1 Pt dyy 36 -1.843489 1 Pt dzz 15 -1.806220 1 Pt pz 59 -1.608167 2 S s 96 -1.607937 3 S s 31 -1.417447 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.260207D-01 MO Center= 4.5D-06, 2.1D-03, 2.0D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.065811 1 Pt dxz 32 1.988009 1 Pt dxy 71 -0.913728 2 S pz 108 0.913718 3 S pz 70 0.879316 2 S py 107 -0.879306 3 S py 80 -0.841253 2 S dxz 117 -0.841247 3 S dxz 79 0.809571 2 S dxy 116 0.809563 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.271981D-01 MO Center= 5.4D-06, 5.6D-02, 5.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.077177 1 Pt dxy 33 1.998947 1 Pt dxz 16 1.331432 1 Pt px 52 1.037885 2 S s 89 -1.038253 3 S s 70 0.900485 2 S py 107 -0.900472 3 S py 71 0.866571 2 S pz 108 -0.866557 3 S pz 79 0.835617 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.428724D-01 MO Center= 1.8D-05, 3.0D-02, 2.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.593938 1 Pt s 4 -3.694757 1 Pt s 31 -3.522096 1 Pt dxx 6 2.867471 1 Pt s 28 -1.693344 1 Pt dyy 30 -1.693336 1 Pt dzz 34 -1.344025 1 Pt dyy 36 -1.344100 1 Pt dzz 25 -1.212235 1 Pt dxx 69 -0.539557 2 S px Vector 66 Occ=0.000000D+00 E= 5.557478D-01 MO Center= 4.0D-05, -1.3D-02, -1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.986795 2 S s 89 -8.986790 3 S s 31 8.380318 1 Pt dxx 6 -3.736737 1 Pt s 5 3.589087 1 Pt s 69 -3.270644 2 S px 106 3.270658 3 S px 60 1.644989 2 S px 97 -1.645007 3 S px 51 1.622444 2 S s Vector 67 Occ=0.000000D+00 E= 7.259150D-01 MO Center= 2.7D-06, -4.4D-03, -4.3D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500584 1 Pt px 52 3.242114 2 S s 89 -3.242038 3 S s 69 1.620531 2 S px 106 1.620503 3 S px 10 -1.325357 1 Pt px 16 1.310127 1 Pt px 51 -1.077589 2 S s 88 1.077579 3 S s 37 -0.841761 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.267508D-01 MO Center= 1.3D-05, -1.6D-02, -1.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.295863 1 Pt s 4 -23.629359 1 Pt s 6 15.041005 1 Pt s 25 -12.436410 1 Pt dxx 28 -12.064674 1 Pt dyy 30 -12.064677 1 Pt dzz 31 -9.527001 1 Pt dxx 34 -8.458978 1 Pt dyy 36 -8.458984 1 Pt dzz 3 4.601448 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.087996D+00 MO Center= 1.6D-05, -1.3D-02, -1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892724 1 Pt dyz 23 -1.889174 1 Pt dyz 35 -1.392160 1 Pt dyz 28 0.059985 1 Pt dyy 30 -0.050979 1 Pt dzz 82 0.039869 2 S dyz 119 0.039869 3 S dyz 22 -0.036953 1 Pt dyy 24 0.035516 1 Pt dzz 36 0.029224 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104695D+00 MO Center= 1.5D-05, -1.2D-02, -1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443205 1 Pt dyy 30 -1.443204 1 Pt dzz 22 -0.948687 1 Pt dyy 24 0.948687 1 Pt dzz 34 -0.690638 1 Pt dyy 36 0.690638 1 Pt dzz 29 -0.110722 1 Pt dyz 23 0.072783 1 Pt dyz 35 0.052986 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140040D+00 MO Center= 5.6D-05, -3.4D-02, -3.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.288794 2 S s 89 -5.288953 3 S s 16 3.272343 1 Pt px 81 -1.695152 2 S dyy 83 -1.695163 2 S dzz 118 1.695211 3 S dyy 120 1.695222 3 S dzz 78 -1.533478 2 S dxx 115 1.533529 3 S dxx 69 1.147213 2 S px Vector 72 Occ=0.000000D+00 E= 1.147767D+00 MO Center= 2.8D-05, -2.1D-03, -2.0D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.142216 1 Pt dxz 26 2.061527 1 Pt dxy 21 1.347876 1 Pt dxz 33 1.315879 1 Pt dxz 20 -1.297107 1 Pt dxy 32 -1.266315 1 Pt dxy 68 0.212637 2 S pz 105 -0.212648 3 S pz 65 -0.205804 2 S pz 102 0.205814 3 S pz Vector 73 Occ=0.000000D+00 E= 1.148869D+00 MO Center= 2.1D-05, 5.9D-02, 5.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.019103 1 Pt dxy 27 1.943046 1 Pt dxz 52 -1.745970 2 S s 89 1.746004 3 S s 16 -1.318117 1 Pt px 20 -1.264946 1 Pt dxy 32 -1.262962 1 Pt dxy 21 -1.217297 1 Pt dxz 33 -1.215388 1 Pt dxz 81 0.511817 2 S dyy Vector 74 Occ=0.000000D+00 E= 1.160473D+00 MO Center= 1.5D-05, -9.7D-03, -9.4D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.772287 1 Pt fyyz 45 1.601927 1 Pt fyzz 38 -0.632113 1 Pt fxxy 39 -0.608379 1 Pt fxxz 46 -0.385797 1 Pt fzzz 5 0.337054 1 Pt s 43 -0.321014 1 Pt fyyy 52 0.291442 2 S s 89 0.291077 3 S s 6 0.279598 1 Pt s Vector 75 Occ=0.000000D+00 E= 1.160617D+00 MO Center= 9.8D-06, -1.5D-02, -1.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.776735 1 Pt fyzz 44 -1.605410 1 Pt fyyz 39 0.618110 1 Pt fxxz 38 -0.594905 1 Pt fxxy 43 -0.391618 1 Pt fyyy 46 0.326684 1 Pt fzzz 65 -0.127972 2 S pz 68 0.128108 2 S pz 102 -0.127966 3 S pz 105 0.128102 3 S pz Vector 76 Occ=0.000000D+00 E= 1.166039D+00 MO Center= 9.6D-06, -3.5D-02, -3.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.835977 1 Pt fxyz 26 -0.218788 1 Pt dxy 27 -0.210560 1 Pt dxz 32 0.159475 1 Pt dxy 33 0.153478 1 Pt dxz 20 0.132814 1 Pt dxy 21 0.127819 1 Pt dxz 76 0.107422 2 S dyz 113 -0.107417 3 S dyz 52 0.089632 2 S s Vector 77 Occ=0.000000D+00 E= 1.175974D+00 MO Center= 5.0D-06, 1.9D-02, 1.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.445074 1 Pt fxxy 39 1.390653 1 Pt fxxz 5 -0.987782 1 Pt s 6 -0.856239 1 Pt s 52 -0.788229 2 S s 89 -0.788129 3 S s 4 0.759368 1 Pt s 31 0.563768 1 Pt dxx 46 -0.544294 1 Pt fzzz 43 -0.530197 1 Pt fyyy Vector 78 Occ=0.000000D+00 E= 1.176048D+00 MO Center= 4.4D-06, -5.6D-03, -5.4D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.458951 1 Pt fxxz 38 1.404007 1 Pt fxxy 43 -0.542760 1 Pt fyyy 46 0.529464 1 Pt fzzz 45 0.390750 1 Pt fyzz 68 -0.314773 2 S pz 105 -0.314768 3 S pz 65 0.313137 2 S pz 102 0.313131 3 S pz 44 -0.302433 1 Pt fyyz Vector 79 Occ=0.000000D+00 E= 1.182971D+00 MO Center= 1.5D-05, -2.5D-02, -2.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.924131 1 Pt fxyy 42 -1.924131 1 Pt fxzz 41 -0.147622 1 Pt fxyz 27 0.121288 1 Pt dxz 26 -0.116729 1 Pt dxy 33 -0.097396 1 Pt dxz 32 0.093735 1 Pt dxy 21 -0.071821 1 Pt dxz 20 0.069121 1 Pt dxy 75 0.055184 2 S dyy Vector 80 Occ=0.000000D+00 E= 1.227801D+00 MO Center= -2.5D-05, -2.9D-02, -2.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.333569 1 Pt s 5 10.727982 1 Pt s 4 -7.784781 1 Pt s 52 6.518884 2 S s 89 6.518682 3 S s 25 -4.453670 1 Pt dxx 34 -4.001128 1 Pt dyy 36 -4.001205 1 Pt dzz 31 -3.765151 1 Pt dxx 28 -3.325618 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.334198D+00 MO Center= 4.3D-05, 2.9D-02, 2.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.904379 2 S s 89 -5.904478 3 S s 16 2.121401 1 Pt px 78 -1.999863 2 S dxx 115 1.999888 3 S dxx 81 -1.968104 2 S dyy 83 -1.968092 2 S dzz 118 1.968129 3 S dyy 120 1.968117 3 S dzz 50 -0.809726 2 S s Vector 82 Occ=0.000000D+00 E= 1.464912D+00 MO Center= 2.4D-04, 2.8D-02, 2.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993431 2 S pz 105 0.993529 3 S pz 67 0.955701 2 S py 104 -0.955795 3 S py 65 0.891181 2 S pz 102 -0.891268 3 S pz 64 -0.857334 2 S py 101 0.857418 3 S py 71 0.821415 2 S pz 108 -0.821483 3 S pz Vector 83 Occ=0.000000D+00 E= 1.465060D+00 MO Center= 2.5D-04, 2.4D-02, 2.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.992839 2 S py 104 -0.992944 3 S py 68 0.955131 2 S pz 105 -0.955231 3 S pz 64 -0.890539 2 S py 101 0.890633 3 S py 65 -0.856717 2 S pz 102 0.856807 3 S pz 70 -0.820734 2 S py 107 0.820806 3 S py Vector 84 Occ=0.000000D+00 E= 1.478175D+00 MO Center= -2.2D-04, 3.5D-02, 3.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.943458 2 S py 104 0.943348 3 S py 68 0.908008 2 S pz 105 0.907903 3 S pz 64 -0.845922 2 S py 101 -0.845823 3 S py 65 -0.814136 2 S pz 102 -0.814042 3 S pz 38 -0.723321 1 Pt fxxy 39 -0.696143 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478434D+00 MO Center= -2.0D-04, 2.4D-02, 2.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942863 2 S pz 105 -0.942762 3 S pz 67 0.907436 2 S py 104 0.907338 3 S py 65 0.845464 2 S pz 102 0.845373 3 S pz 64 -0.813696 2 S py 101 -0.813608 3 S py 39 0.726503 1 Pt fxxz 38 -0.699205 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.531091D+00 MO Center= 6.9D-07, -8.8D-03, -8.5D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.631015 1 Pt s 4 -11.475938 1 Pt s 31 -8.058807 1 Pt dxx 6 8.000720 1 Pt s 52 6.898030 2 S s 89 6.897970 3 S s 28 -6.406081 1 Pt dyy 30 -6.406092 1 Pt dzz 25 -3.902919 1 Pt dxx 34 -3.678258 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743101D+00 MO Center= 7.9D-05, 1.7D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.090118 2 S s 89 -3.090179 3 S s 16 1.497786 1 Pt px 69 1.412043 2 S px 106 1.412079 3 S px 66 -1.289310 2 S px 103 -1.289356 3 S px 81 -1.061197 2 S dyy 83 -1.061223 2 S dzz 118 1.061223 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825163D+00 MO Center= -4.2D-05, 2.2D-02, 2.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.776459 1 Pt s 4 -5.521329 1 Pt s 28 -3.737682 1 Pt dyy 30 -3.737752 1 Pt dzz 6 3.209200 1 Pt s 34 -1.957556 1 Pt dyy 36 -1.957545 1 Pt dzz 31 -1.841120 1 Pt dxx 25 -1.753268 1 Pt dxx 52 1.634525 2 S s Vector 89 Occ=0.000000D+00 E= 1.870990D+00 MO Center= 2.4D-04, 3.0D-02, 2.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.350790 2 S dyz 113 -1.350923 3 S dyz 82 -0.838428 2 S dyz 119 0.838513 3 S dyz 41 -0.357531 1 Pt fxyz 73 0.033276 2 S dxy 110 0.033279 3 S dxy 74 0.032024 2 S dxz 111 0.032027 3 S dxz 77 -0.026552 2 S dzz Vector 90 Occ=0.000000D+00 E= 1.871161D+00 MO Center= 2.5D-04, 3.0D-02, 2.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675287 2 S dyy 77 -0.675287 2 S dzz 112 -0.675354 3 S dyy 114 0.675354 3 S dzz 81 -0.419237 2 S dyy 83 0.419237 2 S dzz 118 0.419279 3 S dyy 120 -0.419280 3 S dzz 40 -0.182795 1 Pt fxyy 42 0.182795 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883655D+00 MO Center= -2.1D-04, 2.8D-02, 2.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356709 2 S dyz 113 1.356577 3 S dyz 82 -0.864326 2 S dyz 119 -0.864243 3 S dyz 35 0.234150 1 Pt dyz 29 -0.110278 1 Pt dyz 23 0.034931 1 Pt dyz 5 -0.027159 1 Pt s 75 0.026396 2 S dyy 112 0.026393 3 S dyy Vector 92 Occ=0.000000D+00 E= 1.883706D+00 MO Center= -2.1D-04, 2.8D-02, 2.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678352 2 S dyy 77 -0.678352 2 S dzz 112 0.678285 3 S dyy 114 -0.678285 3 S dzz 81 -0.432186 2 S dyy 83 0.432185 2 S dzz 118 -0.432144 3 S dyy 120 0.432143 3 S dzz 34 0.117195 1 Pt dyy 36 -0.117198 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959870D+00 MO Center= 8.2D-05, 2.5D-02, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940449 2 S dxz 111 0.940479 3 S dxz 73 0.905026 2 S dxy 110 -0.905054 3 S dxy 39 -0.806279 1 Pt fxxz 38 0.775909 1 Pt fxxy 80 0.668200 2 S dxz 117 -0.668223 3 S dxz 79 -0.643031 2 S dxy 116 0.643054 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.961033D+00 MO Center= 8.3D-05, 2.5D-02, 2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.937728 2 S dxy 110 -0.937757 3 S dxy 74 0.902406 2 S dxz 111 -0.902435 3 S dxz 38 0.799666 1 Pt fxxy 39 0.769545 1 Pt fxxz 5 0.725879 1 Pt s 79 -0.668041 2 S dxy 116 0.668065 3 S dxy 80 -0.642878 2 S dxz Vector 95 Occ=0.000000D+00 E= 2.025691D+00 MO Center= -4.5D-05, 2.8D-02, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991256 2 S dxz 111 -0.991229 3 S dxz 73 0.953944 2 S dxy 110 0.953918 3 S dxy 80 0.824666 2 S dxz 117 0.824646 3 S dxz 79 -0.793625 2 S dxy 116 -0.793605 3 S dxy 33 0.617294 1 Pt dxz 32 -0.594059 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025886D+00 MO Center= -4.7D-05, 2.7D-02, 2.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990449 2 S dxy 110 0.990421 3 S dxy 74 0.953167 2 S dxz 111 0.953140 3 S dxz 79 -0.824323 2 S dxy 116 -0.824302 3 S dxy 80 -0.793295 2 S dxz 117 -0.793274 3 S dxz 32 -0.621493 1 Pt dxy 33 -0.598099 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173662D+00 MO Center= 1.4D-05, -1.3D-02, -1.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.278662 1 Pt pz 14 3.154258 1 Pt py 46 1.972354 1 Pt fzzz 44 1.958458 1 Pt fyyz 43 -1.898071 1 Pt fyyy 45 -1.882483 1 Pt fyzz 39 1.777039 1 Pt fxxz 38 -1.709611 1 Pt fxxy 12 0.666718 1 Pt pz 11 -0.641420 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.173707D+00 MO Center= 1.5D-05, -1.7D-02, -1.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.275889 1 Pt py 15 3.151588 1 Pt pz 43 -1.970334 1 Pt fyyy 45 -1.955788 1 Pt fyzz 46 -1.896152 1 Pt fzzz 44 -1.879834 1 Pt fyyz 38 -1.778675 1 Pt fxxy 39 -1.711186 1 Pt fxxz 11 -0.666064 1 Pt py 12 -0.640791 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.224054D+00 MO Center= 2.7D-05, 2.2D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.980670 1 Pt px 52 1.469560 2 S s 89 -1.469579 3 S s 13 1.353308 1 Pt px 59 1.059547 2 S s 96 -1.059530 3 S s 51 -0.739630 2 S s 88 0.739625 3 S s 78 0.735627 2 S dxx 115 -0.735621 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.366918D+00 MO Center= 2.1D-07, 5.2D-03, 5.0D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.742312 1 Pt s 4 -4.361109 1 Pt s 28 -3.440716 1 Pt dyy 30 -3.440774 1 Pt dzz 52 -2.536336 2 S s 89 -2.536314 3 S s 66 -1.684292 2 S px 103 1.684264 3 S px 6 1.636399 1 Pt s 25 -1.485421 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508771D+00 MO Center= 3.2D-05, -1.1D-02, -1.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.160014 1 Pt px 40 -3.991280 1 Pt fxyy 42 -3.991392 1 Pt fxzz 37 -2.964380 1 Pt fxxx 10 -1.809699 1 Pt px 16 -0.775834 1 Pt px 66 0.672708 2 S px 103 0.672731 3 S px 78 0.637397 2 S dxx 115 -0.637418 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.540718D+00 MO Center= 5.0D-06, -3.0D-03, -2.9D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.626761 1 Pt s 25 -6.327977 1 Pt dxx 28 -5.488103 1 Pt dyy 30 -5.488080 1 Pt dzz 3 -4.492831 1 Pt s 31 -3.356237 1 Pt dxx 6 2.220401 1 Pt s 34 -2.159089 1 Pt dyy 36 -2.159090 1 Pt dzz 52 1.316596 2 S s Vector 103 Occ=0.000000D+00 E= 3.604594D+00 MO Center= 1.8D-04, 2.8D-02, 2.7D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.940363 1 Pt s 6 5.898148 1 Pt s 51 5.536674 2 S s 88 5.537047 3 S s 52 5.254646 2 S s 89 5.255028 3 S s 4 -4.463921 1 Pt s 28 -2.714264 1 Pt dyy 30 -2.714273 1 Pt dzz 31 -2.575936 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619036D+00 MO Center= -1.4D-04, 2.7D-02, 2.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.709168 2 S s 89 -5.708798 3 S s 51 5.417873 2 S s 88 -5.417495 3 S s 81 -2.585581 2 S dyy 83 -2.585565 2 S dzz 118 2.585411 3 S dyy 120 2.585395 3 S dzz 78 -2.487512 2 S dxx 115 2.487337 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198973D+01 MO Center= 2.1D-04, 2.9D-02, 2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649390 2 S s 88 3.649690 3 S s 5 2.661529 1 Pt s 6 2.463673 1 Pt s 52 2.405128 2 S s 89 2.405335 3 S s 49 -2.251074 2 S s 86 -2.251259 3 S s 4 -1.859786 1 Pt s 72 -1.687638 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200738D+01 MO Center= -1.7D-04, 2.9D-02, 2.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629905 2 S s 88 -3.629605 3 S s 52 2.578735 2 S s 89 -2.578533 3 S s 49 -2.252333 2 S s 86 2.252148 3 S s 72 -1.708031 2 S dxx 75 -1.700549 2 S dyy 77 -1.700551 2 S dzz 109 1.707892 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313645D+01 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.030627 1 Pt s 3 -13.984692 1 Pt s 19 -11.334399 1 Pt dxx 22 -11.375437 1 Pt dyy 24 -11.375438 1 Pt dzz 2 -6.333238 1 Pt s 1 2.405413 1 Pt s 5 1.789978 1 Pt s 25 -0.841307 1 Pt dxx 6 -0.808805 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701118D+01 MO Center= 3.9D-04, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700316 2 S pz 95 -0.700429 3 S pz 57 0.673883 2 S py 94 0.673992 3 S py 55 0.617227 2 S pz 92 0.617327 3 S pz 54 -0.593930 2 S py 91 -0.594026 3 S py 65 0.479549 2 S pz 102 0.479627 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701123D+01 MO Center= 4.0D-04, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699864 2 S py 94 0.699978 3 S py 58 0.673447 2 S pz 95 0.673557 3 S pz 54 -0.616826 2 S py 91 -0.616926 3 S py 55 -0.593544 2 S pz 92 -0.593640 3 S pz 64 -0.479250 2 S py 101 -0.479328 3 S py Vector 110 Occ=0.000000D+00 E= 1.702061D+01 MO Center= -3.6D-04, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700966 2 S pz 95 0.700853 3 S pz 57 0.674531 2 S py 94 -0.674422 3 S py 55 0.617382 2 S pz 92 -0.617282 3 S pz 54 -0.594099 2 S py 91 0.594003 3 S py 65 0.481937 2 S pz 102 -0.481860 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702071D+01 MO Center= -3.6D-04, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700855 2 S py 94 -0.700741 3 S py 58 0.674424 2 S pz 95 -0.674314 3 S pz 54 -0.617279 2 S py 91 0.617179 3 S py 55 -0.594000 2 S pz 92 0.593903 3 S pz 64 -0.481883 2 S py 101 0.481805 3 S py Vector 112 Occ=0.000000D+00 E= 1.715241D+01 MO Center= 5.0D-05, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984220 2 S px 93 0.984234 3 S px 53 -0.857810 2 S px 90 -0.857822 3 S px 63 -0.721607 2 S px 100 -0.721618 3 S px 66 0.504818 2 S px 103 0.504826 3 S px 13 0.395778 1 Pt px 69 -0.273899 2 S px Vector 113 Occ=0.000000D+00 E= 1.736176D+01 MO Center= -1.4D-05, 2.7D-02, 2.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.000913 2 S px 93 -1.000899 3 S px 31 -0.899003 1 Pt dxx 52 0.865654 2 S s 89 0.865651 3 S s 53 -0.859334 2 S px 90 0.859322 3 S px 63 -0.805162 2 S px 100 0.805151 3 S px 66 0.768545 2 S px Vector 114 Occ=0.000000D+00 E= 4.935439D+01 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100962 1 Pt pz 11 2.984391 1 Pt py 9 2.351665 1 Pt pz 8 -2.263261 1 Pt py 44 2.015229 1 Pt fyyz 46 2.015187 1 Pt fzzz 39 2.001494 1 Pt fxxz 43 -1.939430 1 Pt fyyy 45 -1.939477 1 Pt fyzz 38 -1.926253 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935660D+01 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100655 1 Pt py 12 2.984095 1 Pt pz 8 -2.351685 1 Pt py 9 -2.263280 1 Pt pz 43 -2.015781 1 Pt fyyy 45 -2.015807 1 Pt fyzz 38 -2.001752 1 Pt fxxy 44 -1.940032 1 Pt fyyz 46 -1.940003 1 Pt fzzz 39 -1.926502 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026987D+01 MO Center= 1.5D-05, -1.5D-02, -1.4D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.120965 1 Pt px 13 3.338775 1 Pt px 7 -3.274295 1 Pt px 40 -3.156929 1 Pt fxyy 42 -3.156940 1 Pt fxzz 37 -3.049101 1 Pt fxxx 16 -0.440924 1 Pt px 59 -0.344482 2 S s 96 0.344478 3 S s 52 0.238625 2 S s Vector 117 Occ=0.000000D+00 E= 7.955794D+01 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389011 1 Pt s 2 -9.888188 1 Pt s 19 -9.581095 1 Pt dxx 22 -9.593361 1 Pt dyy 24 -9.593362 1 Pt dzz 3 -9.029557 1 Pt s 1 4.699921 1 Pt s 5 -1.057163 1 Pt s 6 -0.704331 1 Pt s 31 0.328913 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942345D+02 MO Center= 2.6D-04, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378165 2 S s 85 1.378309 3 S s 49 -1.226866 2 S s 86 -1.226994 3 S s 47 -1.098456 2 S s 84 -1.098571 3 S s 51 0.832368 2 S s 88 0.832455 3 S s 5 0.610737 1 Pt s 50 0.610506 2 S s Vector 119 Occ=0.000000D+00 E= 1.942517D+02 MO Center= -2.2D-04, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378462 2 S s 85 -1.378318 3 S s 49 -1.227844 2 S s 86 1.227715 3 S s 47 -1.098604 2 S s 84 1.098489 3 S s 51 0.827604 2 S s 88 -0.827517 3 S s 50 0.607938 2 S s 87 -0.607874 3 S s Vector 120 Occ=0.000000D+00 E= 2.982056D+02 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.689707 1 Pt s 2 -4.557547 1 Pt s 19 -3.883829 1 Pt dxx 22 -3.888031 1 Pt dyy 24 -3.888032 1 Pt dzz 3 -3.530588 1 Pt s 1 3.417340 1 Pt s 5 -0.514190 1 Pt s 6 -0.285451 1 Pt s 28 0.152489 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 10 7 9 5 6 overlap 1.000 1.000 0.998 0.998 0.999 0.999 0.999 0.999 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.931 0.931 0.987 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.990 0.995 0.997 0.929 0.928 0.993 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.981 0.997 0.983 0.994 0.996 0.994 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.996 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.997 0.996 0.918 0.948 0.891 0.935 0.945 0.983 0.998 0.996 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.994 0.998 0.997 0.995 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.995 0.999 0.994 0.966 0.969 1.000 0.998 0.933 0.970 0.965 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 0.999 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7594 (Exact = 3.7500) center of mass -------------- x = 0.00003019 y = -0.00689956 z = -0.00663977 moments of inertia (a.u.) ------------------ 0.626313100981 0.000140021889 0.000134749536 0.000140021889 1228.715361209931 -0.312926036367 0.000134749536 -0.312926036367 1228.739387934950 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000033 -0.000846 -0.000730 0.001609 1 0 1 0 0.012555 -0.724051 -0.533295 1.269901 1 0 0 1 0.012082 -0.696788 -0.513215 1.222084 2 2 0 0 -18.694140 -353.505765 -279.932040 614.743665 2 1 1 0 0.000003 0.000025 0.000012 -0.000034 2 1 0 1 0.000002 0.000024 0.000012 -0.000033 2 0 2 0 -32.667868 -19.162624 -13.615293 0.110048 2 0 1 1 0.007283 -0.049985 -0.048637 0.105904 2 0 0 2 -32.668427 -19.158785 -13.611558 0.101917 Line search: step= 1.00 grad=-2.7D-06 hess=-6.2D-09 energy= -915.432993 mode=accept new step= 1.00 predicted energy= -915.432993 -------- Step 4 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pt 78.0000 0.00001532 -0.01439111 -0.01384923 2 S 16.0000 -2.31936894 0.02909538 0.02799983 3 S 16.0000 2.31940492 0.02909478 0.02799925 Atomic Mass ----------- Pt 194.964800 S 31.972070 Effective nuclear repulsion energy (a.u.) 598.4832279247 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0033451900 -0.3618144246 -0.3481907435 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 126.2 Time prior to 1st pass: 126.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4329934047 -1.08D+03 5.27D-06 4.69D-08 127.2 7.32D-06 5.39D-08 d= 0,ls=0.0,diis 2 -915.4329933707 3.40D-08 3.04D-06 2.04D-07 128.1 4.72D-06 2.30D-07 Total DFT energy = -915.432993370729 One electron energy = -1616.171683300105 Coulomb energy = 602.899523879491 Exchange-Corr. energy = -62.736735257316 Nuclear repulsion energy = 160.575901307201 Numeric. integr. density = 48.999999926771 Total iterative time = 1.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914949D+01 MO Center= 2.1D+00, 2.9D-02, 2.8D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.640271 3 S s 84 0.402170 3 S s 48 -0.134126 2 S s 47 -0.084248 2 S s Vector 2 Occ=1.000000D+00 E=-8.914949D+01 MO Center= -2.1D+00, 2.9D-02, 2.8D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.640271 2 S s 47 0.402170 2 S s 85 0.134126 3 S s 84 0.084248 3 S s Vector 3 Occ=1.000000D+00 E=-8.228851D+00 MO Center= 5.5D-01, 2.9D-02, 2.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.463554 3 S s 86 0.411221 3 S s 50 -0.363379 2 S s 49 -0.322366 2 S s 85 -0.252422 3 S s 48 0.197881 2 S s 84 -0.094172 3 S s 47 0.073824 2 S s Vector 4 Occ=1.000000D+00 E=-8.228849D+00 MO Center= -5.5D-01, 2.9D-02, 2.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.463614 2 S s 49 0.411228 2 S s 87 0.363455 3 S s 86 0.322376 3 S s 48 -0.252423 2 S s 85 -0.197882 3 S s 47 -0.094172 2 S s 84 -0.073824 3 S s Vector 5 Occ=1.000000D+00 E=-6.195866D+00 MO Center= 1.1D+00, 2.9D-02, 2.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.436345 3 S pz 94 0.419900 3 S py 58 0.262808 2 S pz 57 -0.252902 2 S py 92 -0.233674 3 S pz 91 0.224867 3 S py 55 0.140741 2 S pz 54 -0.135436 2 S py 102 -0.036664 3 S pz 101 0.035282 3 S py Vector 6 Occ=1.000000D+00 E=-6.195865D+00 MO Center= -1.1D+00, 2.9D-02, 2.8D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.436348 2 S pz 57 0.419903 2 S py 95 -0.262812 3 S pz 94 0.252907 3 S py 55 -0.233674 2 S pz 54 0.224867 2 S py 92 -0.140740 3 S pz 91 0.135436 3 S py 65 -0.036649 2 S pz 64 0.035267 2 S py Vector 7 Occ=1.000000D+00 E=-6.195856D+00 MO Center= 1.1D+00, 2.9D-02, 2.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.437077 3 S py 95 0.420603 3 S pz 57 -0.260681 2 S py 58 -0.250855 2 S pz 91 0.234066 3 S py 92 0.225244 3 S pz 54 -0.139602 2 S py 55 -0.134340 2 S pz 101 0.036725 3 S py 102 0.035341 3 S pz Vector 8 Occ=1.000000D+00 E=-6.195855D+00 MO Center= -1.1D+00, 2.9D-02, 2.8D-02, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.437080 2 S py 58 0.420606 2 S pz 94 0.260685 3 S py 95 0.250861 3 S pz 54 0.234065 2 S py 55 0.225243 2 S pz 91 0.139601 3 S py 92 0.134340 3 S pz 64 0.036710 2 S py 65 0.035326 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182304D+00 MO Center= 7.9D-02, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.507932 3 S px 56 0.490857 2 S px 90 -0.271974 3 S px 53 0.262834 2 S px 100 -0.043172 3 S px 63 0.041742 2 S px Vector 10 Occ=1.000000D+00 E=-6.182296D+00 MO Center= -7.9D-02, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.508038 2 S px 93 0.490967 3 S px 53 0.271965 2 S px 90 0.262824 3 S px 63 0.042559 2 S px 100 0.041108 3 S px Vector 11 Occ=1.000000D+00 E=-4.201181D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032318 1 Pt s 2 -0.902032 1 Pt s 4 0.308791 1 Pt s 1 0.305196 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451239D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489615 1 Pt px 7 0.457789 1 Pt px 13 0.122866 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.430999D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355334 1 Pt py 12 0.341960 1 Pt pz 8 0.331133 1 Pt py 9 0.318670 1 Pt pz 14 0.086131 1 Pt py 15 0.082889 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430852D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355323 1 Pt pz 11 -0.341950 1 Pt py 9 0.331128 1 Pt pz 8 -0.318665 1 Pt py 15 0.086144 1 Pt pz 14 -0.082902 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767861D-01 MO Center= 3.4D-05, 2.5D-02, 2.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509691 2 S s 88 0.509695 3 S s 50 -0.256883 2 S s 87 -0.256885 3 S s 52 0.199950 2 S s 89 0.199951 3 S s 49 -0.156127 2 S s 86 -0.156128 3 S s 3 -0.120034 1 Pt s 25 0.091849 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.613945D-01 MO Center= 3.5D-06, 2.8D-02, 2.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530255 2 S s 88 -0.530252 3 S s 50 -0.265777 2 S s 87 0.265775 3 S s 52 0.198620 2 S s 89 -0.198618 3 S s 49 -0.161677 2 S s 86 0.161676 3 S s 48 0.075072 2 S s 85 -0.075072 3 S s Vector 17 Occ=1.000000D+00 E=-6.366070D-01 MO Center= 1.2D-05, 1.4D-02, 1.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.367045 1 Pt dxx 66 0.308282 2 S px 103 -0.308282 3 S px 25 0.243956 1 Pt dxx 3 -0.223499 1 Pt s 22 -0.197823 1 Pt dyy 24 -0.197837 1 Pt dzz 63 0.153422 2 S px 100 -0.153421 3 S px 51 -0.147501 2 S s Vector 18 Occ=1.000000D+00 E=-6.037113D-01 MO Center= 9.0D-06, 4.7D-03, 4.5D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.568011 1 Pt dxy 21 0.546632 1 Pt dxz 26 0.296413 1 Pt dxy 27 0.285257 1 Pt dxz 67 -0.219411 2 S py 104 0.219410 3 S py 68 -0.211153 2 S pz 105 0.211152 3 S pz 64 -0.106060 2 S py 101 0.106060 3 S py Vector 19 Occ=1.000000D+00 E=-6.035646D-01 MO Center= 1.2D-05, 6.1D-03, 5.9D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.567341 1 Pt dxz 20 0.545987 1 Pt dxy 27 -0.296190 1 Pt dxz 26 0.285042 1 Pt dxy 68 0.220560 2 S pz 105 -0.220559 3 S pz 67 -0.212259 2 S py 104 0.212258 3 S py 65 0.106617 2 S pz 102 -0.106617 3 S pz Vector 20 Occ=1.000000D+00 E=-5.577391D-01 MO Center= 3.2D-05, 3.5D-02, 3.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.324498 2 S pz 105 -0.324500 3 S pz 67 0.312300 2 S py 104 0.312302 3 S py 65 -0.156409 2 S pz 102 -0.156410 3 S pz 64 0.150529 2 S py 101 0.150530 3 S py 71 -0.126973 2 S pz 108 -0.126974 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576657D-01 MO Center= 4.0D-05, 3.2D-02, 3.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325184 2 S py 104 0.325187 3 S py 68 0.312959 2 S pz 105 0.312962 3 S pz 64 0.156770 2 S py 101 0.156772 3 S py 65 0.150877 2 S pz 102 0.150878 3 S pz 70 0.127132 2 S py 107 0.127133 3 S py Vector 22 Occ=1.000000D+00 E=-5.412953D-01 MO Center= 2.2D-05, -2.3D-02, -2.2D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.603653 1 Pt dyy 24 -0.603653 1 Pt dzz 28 0.296463 1 Pt dyy 30 -0.296463 1 Pt dzz 34 0.099580 1 Pt dyy 36 -0.099580 1 Pt dzz 23 -0.046313 1 Pt dyz 68 0.028354 2 S pz 105 0.028366 3 S pz 67 -0.027288 2 S py Vector 23 Occ=1.000000D+00 E=-5.372239D-01 MO Center= 3.1D-05, 3.4D-02, 3.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.441966 2 S px 103 0.441968 3 S px 63 0.208084 2 S px 100 0.208086 3 S px 69 0.164644 2 S px 106 0.164644 3 S px 16 -0.156099 1 Pt px 10 0.149312 1 Pt px 56 -0.143736 2 S px 93 -0.143736 3 S px Vector 24 Occ=1.000000D+00 E=-4.933152D-01 MO Center= 4.4D-07, 9.1D-03, 8.7D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.654899 1 Pt dxz 20 0.630230 1 Pt dxy 27 -0.322488 1 Pt dxz 26 0.310341 1 Pt dxy 68 -0.249673 2 S pz 105 0.249670 3 S pz 67 0.240268 2 S py 104 -0.240265 3 S py 65 -0.122630 2 S pz 102 0.122628 3 S pz Vector 25 Occ=1.000000D+00 E=-4.932121D-01 MO Center= -1.0D-06, -2.2D-03, -2.1D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.654101 1 Pt dxy 21 0.629462 1 Pt dxz 26 0.322199 1 Pt dxy 27 0.310062 1 Pt dxz 67 0.248152 2 S py 104 -0.248147 3 S py 68 0.238805 2 S pz 105 -0.238800 3 S pz 64 0.121908 2 S py 101 -0.121906 3 S py Vector 26 Occ=1.000000D+00 E=-4.884504D-01 MO Center= 8.9D-06, -1.3D-02, -1.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500714 1 Pt s 19 -0.501311 1 Pt dxx 3 -0.392684 1 Pt s 25 -0.248587 1 Pt dxx 22 0.235151 1 Pt dyy 24 0.235274 1 Pt dzz 2 0.230615 1 Pt s 6 0.201493 1 Pt s 28 0.138252 1 Pt dyy 30 0.138312 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.155379D-01 MO Center= 1.7D-05, -1.6D-02, -1.6D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170529 1 Pt dyz 29 0.599495 1 Pt dyz 35 0.265293 1 Pt dyz 82 0.026633 2 S dyz 119 0.026633 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.245694D-01 MO Center= 2.0D-05, -4.8D-02, -4.6D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.120590 1 Pt s 5 0.695966 1 Pt s 3 -0.354859 1 Pt s 19 0.334764 1 Pt dxx 69 -0.333877 2 S px 106 0.333876 3 S px 66 -0.314511 2 S px 103 0.314510 3 S px 52 -0.242424 2 S s 89 -0.242424 3 S s Vector 29 Occ=0.000000D+00 E=-1.803869D-01 MO Center= 1.6D-05, -1.5D-02, -1.4D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743380 1 Pt pz 17 0.715342 1 Pt py 15 -0.232087 1 Pt pz 14 0.223333 1 Pt py 12 0.198364 1 Pt pz 11 -0.190882 1 Pt py 80 -0.117948 2 S dxz 117 0.117948 3 S dxz 71 0.113676 2 S pz 79 0.113500 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.801643D-01 MO Center= 1.7D-05, 5.0D-02, 4.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.742161 1 Pt py 18 0.714168 1 Pt pz 6 0.232508 1 Pt s 14 0.230866 1 Pt py 15 0.222158 1 Pt pz 11 -0.197522 1 Pt py 12 -0.190072 1 Pt pz 79 0.116649 2 S dxy 116 -0.116649 3 S dxy 70 -0.113974 2 S py Vector 31 Occ=0.000000D+00 E=-1.205632D-01 MO Center= 3.4D-05, -1.0D-02, -1.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.497988 2 S s 96 -1.498002 3 S s 16 0.526612 1 Pt px 69 0.308673 2 S px 106 0.308677 3 S px 51 -0.297659 2 S s 88 0.297659 3 S s 52 -0.266369 2 S s 89 0.266373 3 S s 50 0.099525 2 S s Vector 32 Occ=0.000000D+00 E=-1.116953D-01 MO Center= 3.7D-07, 1.7D-02, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.485635 2 S s 96 1.485623 3 S s 31 -0.735176 1 Pt dxx 4 -0.644369 1 Pt s 34 -0.485638 1 Pt dyy 36 -0.485633 1 Pt dzz 69 0.482482 2 S px 106 -0.482478 3 S px 6 -0.409573 1 Pt s 3 0.398660 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.097515D-02 MO Center= 6.0D-05, -2.2D-02, -2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.812400 2 S py 98 0.812407 3 S py 62 0.781359 2 S pz 99 0.781363 3 S pz 17 -0.594061 1 Pt py 18 -0.571364 1 Pt pz 6 -0.436132 1 Pt s 60 0.213108 2 S px 97 -0.213195 3 S px 70 -0.197798 2 S py Vector 34 Occ=0.000000D+00 E=-7.088580D-02 MO Center= 4.7D-05, 4.8D-02, 4.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.822592 2 S pz 99 -0.822600 3 S pz 61 0.791176 2 S py 98 0.791184 3 S py 18 0.597900 1 Pt pz 17 -0.575063 1 Pt py 71 0.201272 2 S pz 108 0.201274 3 S pz 70 -0.193586 2 S py 107 -0.193588 3 S py Vector 35 Occ=0.000000D+00 E=-6.428718D-02 MO Center= 1.0D-05, 1.3D-01, 1.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.381594 1 Pt s 60 -1.371210 2 S px 97 1.371210 3 S px 59 -0.428552 2 S s 96 -0.428543 3 S s 69 0.399892 2 S px 106 -0.399896 3 S px 52 0.311709 2 S s 89 0.311714 3 S s 66 0.151422 2 S px Vector 36 Occ=0.000000D+00 E=-6.239657D-02 MO Center= 2.9D-05, 5.1D-02, 4.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.792154 2 S py 98 -0.792155 3 S py 62 0.761457 2 S pz 99 -0.761459 3 S pz 70 -0.225651 2 S py 107 0.225652 3 S py 71 -0.216905 2 S pz 108 0.216906 3 S pz 16 -0.115943 1 Pt px 67 -0.113958 2 S py Vector 37 Occ=0.000000D+00 E=-6.234307D-02 MO Center= -1.2D-05, 3.0D-02, 2.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.793494 2 S pz 99 0.793484 3 S pz 61 0.762746 2 S py 98 -0.762739 3 S py 71 0.227076 2 S pz 108 -0.227073 3 S pz 70 -0.218278 2 S py 107 0.218276 3 S py 68 0.114250 2 S pz 105 -0.114249 3 S pz Vector 38 Occ=0.000000D+00 E=-5.342702D-02 MO Center= -2.8D-05, 7.5D-02, 7.2D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983959 2 S s 96 -1.983937 3 S s 16 1.818326 1 Pt px 60 1.738015 2 S px 97 1.737992 3 S px 52 0.222203 2 S s 89 -0.222208 3 S s 78 -0.203541 2 S dxx 115 0.203541 3 S dxx 69 0.188816 2 S px Vector 39 Occ=0.000000D+00 E= 2.315860D-02 MO Center= 5.9D-06, -1.0D-01, -9.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.611773 1 Pt px 59 4.200988 2 S s 96 -4.200942 3 S s 69 1.711442 2 S px 106 1.711424 3 S px 52 1.408884 2 S s 89 -1.408851 3 S s 60 0.661962 2 S px 97 0.661952 3 S px 78 -0.255286 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.088013D-02 MO Center= 1.6D-05, -1.8D-03, -1.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.791047 1 Pt dyy 36 -0.791046 1 Pt dzz 81 0.274151 2 S dyy 83 -0.274151 2 S dzz 118 0.274151 3 S dyy 120 -0.274151 3 S dzz 28 -0.262920 1 Pt dyy 30 0.262921 1 Pt dzz 22 -0.206293 1 Pt dyy 24 0.206293 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.740911D-02 MO Center= 1.7D-05, -6.5D-04, -6.3D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543937 1 Pt dyz 82 0.574691 2 S dyz 119 0.574692 3 S dyz 29 -0.557467 1 Pt dyz 23 -0.437805 1 Pt dyz 76 0.136848 2 S dyz 113 0.136848 3 S dyz 6 -0.086353 1 Pt s 34 0.043206 1 Pt dyy Vector 42 Occ=0.000000D+00 E= 4.667778D-02 MO Center= 1.1D-05, -7.2D-02, -7.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.410387 1 Pt s 59 -5.949653 2 S s 96 -5.949597 3 S s 4 -3.391945 1 Pt s 60 -3.186822 2 S px 97 3.186804 3 S px 34 -3.050214 1 Pt dyy 36 -3.050480 1 Pt dzz 31 -2.713533 1 Pt dxx 25 -1.723798 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.887769D-02 MO Center= 2.3D-05, 6.0D-03, 5.8D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347614 1 Pt dxz 32 1.296889 1 Pt dxy 71 -0.478503 2 S pz 108 0.478502 3 S pz 70 0.460493 2 S py 107 -0.460490 3 S py 27 0.397156 1 Pt dxz 80 0.391474 2 S dxz 117 0.391477 3 S dxz 26 -0.382206 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.945014D-02 MO Center= 2.9D-05, 5.2D-02, 5.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.345844 1 Pt dxy 33 1.295185 1 Pt dxz 16 0.976182 1 Pt px 59 0.635180 2 S s 96 -0.635536 3 S s 70 0.474525 2 S py 107 -0.474522 3 S py 71 0.456660 2 S pz 108 -0.456662 3 S pz 26 -0.394428 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.137594D-01 MO Center= 3.2D-05, 3.0D-02, 2.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.542749 2 S dyy 83 -0.542748 2 S dzz 118 -0.542751 3 S dyy 120 0.542752 3 S dzz 75 0.124676 2 S dyy 77 -0.124676 2 S dzz 112 -0.124676 3 S dyy 114 0.124676 3 S dzz 40 -0.064679 1 Pt fxyy 42 0.064679 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.138259D-01 MO Center= 3.1D-05, 3.0D-02, 2.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.085577 2 S dyz 119 -1.085583 3 S dyz 76 0.249386 2 S dyz 113 -0.249388 3 S dyz 41 -0.125079 1 Pt fxyz 79 0.039964 2 S dxy 116 0.039967 3 S dxy 80 0.038461 2 S dxz 117 0.038464 3 S dxz Vector 47 Occ=0.000000D+00 E= 1.143060D-01 MO Center= 8.2D-05, 2.6D-02, 2.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.397147 1 Pt s 52 -3.270744 2 S s 89 -3.270762 3 S s 69 -2.609403 2 S px 106 2.609432 3 S px 60 1.985008 2 S px 97 -1.985073 3 S px 6 -1.519169 1 Pt s 4 -1.467767 1 Pt s 31 1.420152 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271966D-01 MO Center= -4.9D-05, 1.7D-02, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.673833 2 S s 96 -2.673794 3 S s 16 2.417502 1 Pt px 60 2.326021 2 S px 97 2.325969 3 S px 69 -1.165126 2 S px 106 -1.165064 3 S px 52 -0.814008 2 S s 89 0.813907 3 S s 13 -0.775426 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.314878D-01 MO Center= 2.0D-05, 3.0D-02, 2.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.269650 2 S pz 108 -1.269644 3 S pz 70 1.222325 2 S py 107 1.222332 3 S py 62 0.865980 2 S pz 99 0.865972 3 S pz 61 -0.833699 2 S py 98 -0.833708 3 S py 68 0.423893 2 S pz 105 0.423891 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315114D-01 MO Center= 2.0D-05, 1.2D-01, 1.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.261756 2 S py 107 1.261747 3 S py 71 1.214741 2 S pz 108 1.214732 3 S pz 61 -0.865079 2 S py 98 -0.865068 3 S py 62 -0.832843 2 S pz 99 -0.832832 3 S pz 67 -0.420647 2 S py 104 -0.420644 3 S py Vector 51 Occ=0.000000D+00 E= 1.572394D-01 MO Center= 1.7D-05, 2.9D-02, 2.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.457587 2 S pz 108 1.457597 3 S pz 70 1.403213 2 S py 107 -1.403217 3 S py 62 1.150838 2 S pz 99 -1.150833 3 S pz 61 -1.107903 2 S py 98 1.107901 3 S py 68 0.459176 2 S pz 105 -0.459180 3 S pz Vector 52 Occ=0.000000D+00 E= 1.573355D-01 MO Center= 1.0D-05, 5.4D-02, 5.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.455512 2 S py 107 -1.455515 3 S py 71 1.401214 2 S pz 108 -1.401219 3 S pz 61 -1.148109 2 S py 98 1.148109 3 S py 62 -1.105280 2 S pz 99 1.105281 3 S pz 67 -0.458388 2 S py 104 0.458388 3 S py Vector 53 Occ=0.000000D+00 E= 1.640733D-01 MO Center= 3.7D-05, 4.4D-02, 4.2D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.981862 1 Pt s 4 -3.639700 1 Pt s 31 -3.090499 1 Pt dxx 28 -1.744117 1 Pt dyy 30 -1.743029 1 Pt dzz 34 -1.672642 1 Pt dyy 36 -1.676052 1 Pt dzz 69 1.634318 2 S px 106 -1.634315 3 S px 25 -1.569171 1 Pt dxx Vector 54 Occ=0.000000D+00 E= 1.687800D-01 MO Center= 9.0D-06, -7.7D-02, -7.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.728241 1 Pt pz 17 0.700817 1 Pt py 80 0.641683 2 S dxz 117 -0.641683 3 S dxz 79 -0.617519 2 S dxy 116 0.617519 3 S dxy 15 0.437525 1 Pt pz 14 -0.421049 1 Pt py 71 0.366561 2 S pz 108 0.366529 3 S pz Vector 55 Occ=0.000000D+00 E= 1.701802D-01 MO Center= -4.6D-06, -6.9D-02, -6.6D-02, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.118384 1 Pt s 4 -1.959950 1 Pt s 31 -1.352368 1 Pt dxx 6 1.135143 1 Pt s 52 -1.048097 2 S s 89 -1.048085 3 S s 34 -1.003618 1 Pt dyy 36 -0.992164 1 Pt dzz 28 -0.930061 1 Pt dyy 30 -0.933577 1 Pt dzz Vector 56 Occ=0.000000D+00 E= 1.766005D-01 MO Center= 3.3D-06, 1.1D-01, 1.1D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.622478 1 Pt dyy 36 -0.622491 1 Pt dzz 81 -0.444573 2 S dyy 83 0.444577 2 S dzz 118 -0.444569 3 S dyy 120 0.444572 3 S dzz 18 -0.267197 1 Pt pz 17 0.257152 1 Pt py 80 0.245975 2 S dxz 117 -0.245976 3 S dxz Vector 57 Occ=0.000000D+00 E= 1.791361D-01 MO Center= 2.0D-06, 9.6D-02, 9.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.317561 1 Pt dyz 82 -0.897452 2 S dyz 119 -0.897443 3 S dyz 29 -0.388827 1 Pt dyz 5 0.298350 1 Pt s 23 -0.263170 1 Pt dyz 6 0.251037 1 Pt s 76 -0.212519 2 S dyz 113 -0.212517 3 S dyz 17 0.208317 1 Pt py Vector 58 Occ=0.000000D+00 E= 1.829500D-01 MO Center= 3.1D-05, 6.5D-02, 6.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.503452 1 Pt px 59 2.000780 2 S s 96 -2.000774 3 S s 69 1.949167 2 S px 106 1.949162 3 S px 52 -0.880585 2 S s 89 0.880631 3 S s 78 0.559543 2 S dxx 115 -0.559549 3 S dxx 66 -0.530643 2 S px Vector 59 Occ=0.000000D+00 E= 3.459969D-01 MO Center= 1.7D-04, -1.1D-01, -1.0D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.849236 1 Pt px 52 7.674894 2 S s 89 -7.675707 3 S s 59 3.562151 2 S s 96 -3.560832 3 S s 69 2.776581 2 S px 106 2.776817 3 S px 51 -2.062610 2 S s 88 2.062876 3 S s 81 -1.296484 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.481301D-01 MO Center= -1.5D-04, -5.3D-02, -5.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.306810 1 Pt s 5 8.930981 1 Pt s 4 -7.983120 1 Pt s 34 -6.120256 1 Pt dyy 36 -6.120333 1 Pt dzz 59 -5.312731 2 S s 96 -5.313614 3 S s 31 -4.973807 1 Pt dxx 25 -3.831124 1 Pt dxx 52 3.700911 2 S s Vector 61 Occ=0.000000D+00 E= 3.763042D-01 MO Center= 3.3D-05, -7.7D-03, -7.4D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.019851 1 Pt pz 14 1.943886 1 Pt py 12 0.843079 1 Pt pz 11 -0.811372 1 Pt py 18 0.733155 1 Pt pz 17 -0.705582 1 Pt py 62 -0.473447 2 S pz 99 -0.473463 3 S pz 39 0.461227 1 Pt fxxz 61 0.455641 2 S py Vector 62 Occ=0.000000D+00 E= 3.770242D-01 MO Center= 2.1D-05, -6.8D-02, -6.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.384665 1 Pt s 5 2.767645 1 Pt s 4 -2.180548 1 Pt s 14 -1.956991 1 Pt py 15 -1.883396 1 Pt pz 34 -1.576060 1 Pt dyy 36 -1.575882 1 Pt dzz 59 -1.312819 2 S s 96 -1.312727 3 S s 31 -1.152623 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.011255D-01 MO Center= 2.7D-07, -1.3D-03, -1.2D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.152694 1 Pt dxz 32 2.071643 1 Pt dxy 71 -0.946020 2 S pz 108 0.946004 3 S pz 70 0.910402 2 S py 107 -0.910385 3 S py 80 -0.812301 2 S dxz 117 -0.812292 3 S dxz 79 0.781718 2 S dxy 116 0.781708 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.027358D-01 MO Center= 9.5D-06, 7.3D-02, 7.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.159205 1 Pt dxy 33 2.077909 1 Pt dxz 16 1.663785 1 Pt px 52 1.312471 2 S s 89 -1.312833 3 S s 70 0.926265 2 S py 107 -0.926251 3 S py 71 0.891392 2 S pz 108 -0.891375 3 S pz 79 0.803258 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.208548D-01 MO Center= 1.8D-05, 5.6D-02, 5.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.838684 1 Pt s 4 -3.699434 1 Pt s 31 -2.965643 1 Pt dxx 6 2.831282 1 Pt s 28 -1.681561 1 Pt dyy 30 -1.681548 1 Pt dzz 34 -1.386828 1 Pt dyy 36 -1.386903 1 Pt dzz 25 -1.230547 1 Pt dxx 69 -0.799891 2 S px Vector 66 Occ=0.000000D+00 E= 5.443262D-01 MO Center= 3.8D-05, -2.0D-02, -2.0D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.919317 2 S s 89 -8.919312 3 S s 31 8.599961 1 Pt dxx 6 -3.790186 1 Pt s 69 -3.250056 2 S px 106 3.250069 3 S px 5 3.051086 1 Pt s 60 1.629417 2 S px 97 -1.629434 3 S px 51 1.586984 2 S s Vector 67 Occ=0.000000D+00 E= 7.125057D-01 MO Center= 4.2D-06, -5.6D-03, -5.4D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.544195 1 Pt px 52 3.084572 2 S s 89 -3.084498 3 S s 69 1.583114 2 S px 106 1.583086 3 S px 10 -1.348682 1 Pt px 16 1.170402 1 Pt px 51 -1.043528 2 S s 88 1.043518 3 S s 37 -0.833186 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.237851D-01 MO Center= 1.3D-05, -1.6D-02, -1.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.855674 1 Pt s 4 -23.263785 1 Pt s 6 14.521307 1 Pt s 25 -12.284530 1 Pt dxx 28 -11.907785 1 Pt dyy 30 -11.907779 1 Pt dzz 31 -9.314707 1 Pt dxx 34 -8.285277 1 Pt dyy 36 -8.285289 1 Pt dzz 3 4.516462 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107273D+00 MO Center= 1.6D-05, -1.4D-02, -1.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442826 1 Pt dyy 30 -1.442825 1 Pt dzz 22 -0.948710 1 Pt dyy 24 0.948710 1 Pt dzz 34 -0.689828 1 Pt dyy 36 0.689828 1 Pt dzz 29 -0.110696 1 Pt dyz 23 0.072787 1 Pt dyz 35 0.052925 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.126876D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873178 1 Pt dyz 23 -1.914320 1 Pt dyz 35 -1.364382 1 Pt dyz 28 0.062894 1 Pt dyy 30 -0.047324 1 Pt dzz 22 -0.037711 1 Pt dyy 24 0.035724 1 Pt dzz 82 0.034479 2 S dyz 119 0.034479 3 S dyz 36 0.032187 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.129544D+00 MO Center= 5.3D-05, -2.3D-02, -2.2D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.842558 2 S s 89 -5.842707 3 S s 16 3.566135 1 Pt px 81 -1.858881 2 S dyy 83 -1.858877 2 S dzz 118 1.858937 3 S dyy 120 1.858933 3 S dzz 78 -1.698915 2 S dxx 115 1.698962 3 S dxx 69 1.247236 2 S px Vector 72 Occ=0.000000D+00 E= 1.143851D+00 MO Center= 2.5D-05, 6.4D-05, 6.2D-05, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.119870 1 Pt dxz 26 2.040050 1 Pt dxy 21 1.331086 1 Pt dxz 33 1.307637 1 Pt dxz 20 -1.280966 1 Pt dxy 32 -1.258400 1 Pt dxy 68 0.254345 2 S pz 105 -0.254354 3 S pz 67 -0.244768 2 S py 104 0.244776 3 S py Vector 73 Occ=0.000000D+00 E= 1.145042D+00 MO Center= 2.1D-05, 3.9D-02, 3.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.060931 1 Pt dxy 27 1.983331 1 Pt dxz 52 -1.372355 2 S s 89 1.372351 3 S s 20 -1.289323 1 Pt dxy 32 -1.291253 1 Pt dxy 21 -1.240777 1 Pt dxz 33 -1.242634 1 Pt dxz 16 -1.075001 1 Pt px 59 -0.401301 2 S s Vector 74 Occ=0.000000D+00 E= 1.165099D+00 MO Center= 1.1D-07, 3.9D-02, 3.7D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -1.515804 1 Pt fxxy 5 1.487868 1 Pt s 39 -1.458747 1 Pt fxxz 6 1.217319 1 Pt s 4 -1.091774 1 Pt s 52 1.005940 2 S s 89 1.005780 3 S s 31 -0.736210 1 Pt dxx 28 -0.502727 1 Pt dyy 30 -0.505052 1 Pt dzz Vector 75 Occ=0.000000D+00 E= 1.165365D+00 MO Center= 9.3D-07, -2.0D-03, -1.9D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.525749 1 Pt fxxz 38 1.468317 1 Pt fxxy 43 -0.406862 1 Pt fyyy 46 0.408369 1 Pt fzzz 68 -0.403955 2 S pz 105 -0.403947 3 S pz 65 0.387006 2 S pz 67 0.388749 2 S py 102 0.386998 3 S pz 104 0.388742 3 S py Vector 76 Occ=0.000000D+00 E= 1.173612D+00 MO Center= 1.5D-05, -2.7D-02, -2.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.922725 1 Pt fxyy 42 -1.922725 1 Pt fxzz 41 -0.147515 1 Pt fxyz 27 0.138449 1 Pt dxz 26 -0.133245 1 Pt dxy 33 -0.107884 1 Pt dxz 32 0.103829 1 Pt dxy 21 -0.082512 1 Pt dxz 20 0.079411 1 Pt dxy 75 0.058247 2 S dyy Vector 77 Occ=0.000000D+00 E= 1.192255D+00 MO Center= 1.5D-05, -2.3D-02, -2.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.847847 1 Pt fxyz 76 0.119640 2 S dyz 113 -0.119638 3 S dyz 26 -0.098200 1 Pt dxy 27 -0.094507 1 Pt dxz 32 0.082778 1 Pt dxy 33 0.079665 1 Pt dxz 42 -0.076630 1 Pt fxzz 40 0.070977 1 Pt fxyy 20 0.057136 1 Pt dxy Vector 78 Occ=0.000000D+00 E= 1.207050D+00 MO Center= 1.8D-05, 3.5D-03, 3.4D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.295300 1 Pt s 6 3.149885 1 Pt s 4 -2.330596 1 Pt s 52 1.836531 2 S s 89 1.836580 3 S s 44 1.713403 1 Pt fyyz 45 1.529917 1 Pt fyzz 25 -1.284243 1 Pt dxx 31 -1.165744 1 Pt dxx 34 -1.146513 1 Pt dyy Vector 79 Occ=0.000000D+00 E= 1.207250D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778043 1 Pt fyzz 44 -1.589243 1 Pt fyyz 43 -0.550013 1 Pt fyyy 46 0.485410 1 Pt fzzz 39 0.258816 1 Pt fxxz 38 -0.249068 1 Pt fxxy 68 0.081168 2 S pz 105 0.081167 3 S pz 67 -0.078111 2 S py 104 -0.078110 3 S py Vector 80 Occ=0.000000D+00 E= 1.210537D+00 MO Center= -2.8D-05, -5.9D-02, -5.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.005459 1 Pt s 6 11.639362 1 Pt s 4 -8.472212 1 Pt s 52 6.585342 2 S s 89 6.585121 3 S s 25 -4.746925 1 Pt dxx 34 -4.210760 1 Pt dyy 36 -4.210907 1 Pt dzz 31 -4.132700 1 Pt dxx 28 -3.733407 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320627D+00 MO Center= 4.1D-05, 2.7D-02, 2.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712346 2 S s 89 -5.712447 3 S s 16 2.013966 1 Pt px 78 -1.910592 2 S dxx 115 1.910618 3 S dxx 81 -1.896221 2 S dyy 83 -1.896213 2 S dzz 118 1.896247 3 S dyy 120 1.896239 3 S dzz 50 -0.771333 2 S s Vector 82 Occ=0.000000D+00 E= 1.416152D+00 MO Center= 1.2D-04, 2.7D-02, 2.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993344 2 S pz 105 0.993388 3 S pz 67 0.955995 2 S py 104 -0.956038 3 S py 65 0.881116 2 S pz 102 -0.881155 3 S pz 64 -0.847987 2 S py 101 0.848025 3 S py 71 0.841766 2 S pz 108 -0.841798 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416355D+00 MO Center= 1.2D-04, 2.3D-02, 2.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.992603 2 S py 104 -0.992649 3 S py 68 0.955282 2 S pz 105 -0.955327 3 S pz 64 -0.880362 2 S py 101 0.880404 3 S py 65 -0.847262 2 S pz 102 0.847302 3 S pz 70 -0.840885 2 S py 107 0.840918 3 S py Vector 84 Occ=0.000000D+00 E= 1.435988D+00 MO Center= -8.4D-05, 3.0D-02, 2.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.925065 2 S py 104 -0.925017 3 S py 68 -0.890241 2 S pz 105 -0.890194 3 S pz 38 0.844175 1 Pt fxxy 64 0.819010 2 S py 101 0.818967 3 S py 39 0.812396 1 Pt fxxz 65 0.788178 2 S pz 102 0.788137 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436205D+00 MO Center= -8.0D-05, 2.2D-02, 2.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924267 2 S pz 105 0.924220 3 S pz 67 -0.889473 2 S py 104 -0.889427 3 S py 39 -0.846950 1 Pt fxxz 38 0.815066 1 Pt fxxy 65 -0.818303 2 S pz 102 -0.818262 3 S pz 64 0.787498 2 S py 101 0.787458 3 S py Vector 86 Occ=0.000000D+00 E= 1.528490D+00 MO Center= 2.2D-06, -4.9D-03, -4.7D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.458607 1 Pt s 4 -11.343652 1 Pt s 31 -8.039700 1 Pt dxx 6 7.790191 1 Pt s 52 6.791450 2 S s 89 6.791403 3 S s 28 -6.352014 1 Pt dyy 30 -6.352022 1 Pt dzz 25 -3.858462 1 Pt dxx 34 -3.608299 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.724981D+00 MO Center= 6.9D-05, 1.7D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.994125 2 S s 89 -2.994169 3 S s 16 1.460148 1 Pt px 69 1.412008 2 S px 106 1.412038 3 S px 66 -1.278731 2 S px 103 -1.278768 3 S px 81 -1.021414 2 S dyy 83 -1.021454 2 S dzz 118 1.021432 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807427D+00 MO Center= -3.1D-05, 2.2D-02, 2.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.664742 1 Pt s 4 -5.491213 1 Pt s 28 -3.708343 1 Pt dyy 30 -3.708405 1 Pt dzz 6 3.070095 1 Pt s 34 -1.912417 1 Pt dyy 36 -1.912415 1 Pt dzz 31 -1.843360 1 Pt dxx 25 -1.704710 1 Pt dxx 52 1.561697 2 S s Vector 89 Occ=0.000000D+00 E= 1.817132D+00 MO Center= 1.2D-04, 3.0D-02, 2.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674078 2 S dyy 77 -0.674078 2 S dzz 112 -0.674108 3 S dyy 114 0.674108 3 S dzz 81 -0.423183 2 S dyy 83 0.423183 2 S dzz 118 0.423202 3 S dyy 120 -0.423202 3 S dzz 40 -0.193650 1 Pt fxyy 42 0.193650 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817241D+00 MO Center= 1.2D-04, 3.0D-02, 2.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.347881 2 S dyz 113 -1.347940 3 S dyz 82 -0.846314 2 S dyz 119 0.846352 3 S dyz 41 -0.396846 1 Pt fxyz 73 0.033674 2 S dxy 110 0.033676 3 S dxy 74 0.032409 2 S dxz 111 0.032410 3 S dxz 77 -0.026511 2 S dzz Vector 91 Occ=0.000000D+00 E= 1.829812D+00 MO Center= -8.2D-05, 2.8D-02, 2.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677289 2 S dyy 77 -0.677289 2 S dzz 112 0.677260 3 S dyy 114 -0.677260 3 S dzz 81 -0.436261 2 S dyy 83 0.436262 2 S dzz 118 -0.436243 3 S dyy 120 0.436243 3 S dzz 34 0.121639 1 Pt dyy 36 -0.121639 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829817D+00 MO Center= -8.3D-05, 2.8D-02, 2.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354558 2 S dyz 113 1.354499 3 S dyz 82 -0.872536 2 S dyz 119 -0.872499 3 S dyz 35 0.243890 1 Pt dyz 29 -0.120213 1 Pt dyz 23 0.040348 1 Pt dyz 5 -0.032944 1 Pt s 75 0.025887 2 S dyy 77 -0.025792 2 S dzz Vector 93 Occ=0.000000D+00 E= 1.933608D+00 MO Center= 6.1D-05, 2.5D-02, 2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941613 2 S dxz 111 0.941633 3 S dxz 73 0.906154 2 S dxy 110 -0.906173 3 S dxy 39 -0.781780 1 Pt fxxz 38 0.752340 1 Pt fxxy 80 0.675425 2 S dxz 117 -0.675440 3 S dxz 79 -0.649990 2 S dxy 116 0.650004 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.934793D+00 MO Center= 6.0D-05, 2.5D-02, 2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.938906 2 S dxy 110 -0.938925 3 S dxy 74 0.903549 2 S dxz 111 -0.903568 3 S dxz 5 0.774040 1 Pt s 38 0.775343 1 Pt fxxy 39 0.746145 1 Pt fxxz 79 -0.675255 2 S dxy 116 0.675270 3 S dxy 80 -0.649827 2 S dxz Vector 95 Occ=0.000000D+00 E= 1.998525D+00 MO Center= -2.4D-05, 2.8D-02, 2.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990369 2 S dxz 111 -0.990351 3 S dxz 73 0.953083 2 S dxy 110 0.953066 3 S dxy 80 0.828481 2 S dxz 117 0.828466 3 S dxz 79 -0.797289 2 S dxy 116 -0.797276 3 S dxy 33 0.627391 1 Pt dxz 32 -0.603770 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998772D+00 MO Center= -2.4D-05, 2.7D-02, 2.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.989492 2 S dxy 110 0.989474 3 S dxy 74 0.952239 2 S dxz 111 0.952222 3 S dxz 79 -0.828073 2 S dxy 116 -0.828058 3 S dxy 80 -0.796897 2 S dxz 117 -0.796883 3 S dxz 32 -0.631841 1 Pt dxy 33 -0.608053 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190334D+00 MO Center= 1.5D-05, -1.3D-02, -1.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.275839 1 Pt pz 14 3.153313 1 Pt py 44 1.985636 1 Pt fyyz 46 1.970554 1 Pt fzzz 45 -1.913176 1 Pt fyzz 43 -1.896247 1 Pt fyyy 39 1.771523 1 Pt fxxz 38 -1.705264 1 Pt fxxy 12 0.663607 1 Pt pz 11 -0.638786 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190431D+00 MO Center= 1.7D-05, -1.9D-02, -1.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.270227 1 Pt py 15 3.147913 1 Pt pz 45 -1.981563 1 Pt fyzz 43 -1.966891 1 Pt fyyy 44 -1.909208 1 Pt fyyz 46 -1.892739 1 Pt fzzz 38 -1.772705 1 Pt fxxy 39 -1.706401 1 Pt fxxz 11 -0.662252 1 Pt py 12 -0.637483 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203670D+00 MO Center= 1.6D-05, 2.1D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926454 1 Pt px 13 1.424200 1 Pt px 52 1.326606 2 S s 89 -1.326612 3 S s 59 1.051039 2 S s 96 -1.051017 3 S s 51 -0.801078 2 S s 78 0.799139 2 S dxx 88 0.801069 3 S s 115 -0.799126 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352048D+00 MO Center= 1.1D-05, 6.0D-03, 5.8D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.484944 1 Pt s 4 -4.568251 1 Pt s 28 -3.355472 1 Pt dyy 30 -3.355532 1 Pt dzz 52 -2.468400 2 S s 89 -2.468388 3 S s 6 1.737862 1 Pt s 66 -1.723606 2 S px 103 1.723583 3 S px 34 -1.485011 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506770D+00 MO Center= 2.6D-05, -1.2D-02, -1.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.133923 1 Pt px 40 -3.986106 1 Pt fxyy 42 -3.986215 1 Pt fxzz 37 -2.961347 1 Pt fxxx 10 -1.800623 1 Pt px 16 -0.808866 1 Pt px 66 0.662461 2 S px 103 0.662474 3 S px 78 0.645971 2 S dxx 115 -0.645987 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547107D+00 MO Center= 9.4D-06, -3.3D-03, -3.1D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.902469 1 Pt s 25 -6.321647 1 Pt dxx 28 -5.568603 1 Pt dyy 30 -5.568580 1 Pt dzz 3 -4.511029 1 Pt s 31 -3.288140 1 Pt dxx 6 2.201548 1 Pt s 34 -2.178005 1 Pt dyy 36 -2.178008 1 Pt dzz 52 1.181830 2 S s Vector 103 Occ=0.000000D+00 E= 3.569337D+00 MO Center= 7.3D-05, 2.8D-02, 2.7D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.011185 1 Pt s 6 5.944870 1 Pt s 51 5.529436 2 S s 88 5.529567 3 S s 52 5.315850 2 S s 89 5.315978 3 S s 4 -4.481987 1 Pt s 28 -2.742357 1 Pt dyy 30 -2.742366 1 Pt dzz 31 -2.619775 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585265D+00 MO Center= -3.7D-05, 2.6D-02, 2.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.759485 2 S s 89 -5.759347 3 S s 51 5.410195 2 S s 88 -5.410064 3 S s 81 -2.602399 2 S dyy 83 -2.602383 2 S dzz 118 2.602337 3 S dyy 120 2.602322 3 S dzz 78 -2.491234 2 S dxx 115 2.491172 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196115D+01 MO Center= 8.7D-05, 2.9D-02, 2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646668 2 S s 88 3.646776 3 S s 5 2.662001 1 Pt s 6 2.465699 1 Pt s 52 2.408809 2 S s 89 2.408880 3 S s 49 -2.251670 2 S s 86 -2.251737 3 S s 4 -1.855576 1 Pt s 72 -1.687688 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197891D+01 MO Center= -5.1D-05, 2.9D-02, 2.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627246 2 S s 88 -3.627138 3 S s 52 2.582070 2 S s 89 -2.581994 3 S s 49 -2.252798 2 S s 86 2.252731 3 S s 72 -1.708062 2 S dxx 109 1.708011 3 S dxx 75 -1.698757 2 S dyy 77 -1.698759 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314664D+01 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.031918 1 Pt s 3 -13.985498 1 Pt s 19 -11.333206 1 Pt dxx 22 -11.375513 1 Pt dyy 24 -11.375514 1 Pt dzz 2 -6.332346 1 Pt s 1 2.405055 1 Pt s 5 1.785306 1 Pt s 25 -0.841127 1 Pt dxx 6 -0.808637 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698269D+01 MO Center= 1.3D-04, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700451 2 S pz 95 -0.700485 3 S pz 57 0.674045 2 S py 94 0.674077 3 S py 55 0.617178 2 S pz 92 0.617208 3 S pz 54 -0.593912 2 S py 91 -0.593940 3 S py 65 0.479000 2 S pz 102 0.479023 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698275D+01 MO Center= 1.3D-04, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699991 2 S py 94 0.700025 3 S py 58 0.673602 2 S pz 95 0.673635 3 S pz 54 -0.616771 2 S py 91 -0.616801 3 S py 55 -0.593519 2 S pz 92 -0.593548 3 S pz 64 -0.478696 2 S py 101 -0.478719 3 S py Vector 110 Occ=0.000000D+00 E= 1.699212D+01 MO Center= -9.4D-05, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701022 2 S pz 95 0.700988 3 S pz 57 0.674616 2 S py 94 -0.674584 3 S py 55 0.617264 2 S pz 92 -0.617234 3 S pz 54 -0.594013 2 S py 91 0.593985 3 S py 65 0.481333 2 S pz 102 -0.481310 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699224D+01 MO Center= -9.5D-05, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700868 2 S py 94 -0.700834 3 S py 58 0.674468 2 S pz 95 -0.674436 3 S pz 54 -0.617124 2 S py 91 0.617094 3 S py 55 -0.593879 2 S pz 92 0.593850 3 S pz 64 -0.481248 2 S py 101 0.481225 3 S py Vector 112 Occ=0.000000D+00 E= 1.714343D+01 MO Center= 3.8D-05, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984183 2 S px 93 0.984192 3 S px 53 -0.857745 2 S px 90 -0.857752 3 S px 63 -0.721215 2 S px 100 -0.721221 3 S px 66 0.504718 2 S px 103 0.504722 3 S px 13 0.395895 1 Pt px 69 -0.273977 2 S px Vector 113 Occ=0.000000D+00 E= 1.735281D+01 MO Center= -1.7D-06, 2.7D-02, 2.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.000920 2 S px 93 -1.000912 3 S px 31 -0.899440 1 Pt dxx 52 0.865966 2 S s 89 0.865963 3 S s 53 -0.859306 2 S px 90 0.859299 3 S px 63 -0.804804 2 S px 100 0.804797 3 S px 66 0.768470 2 S px Vector 114 Occ=0.000000D+00 E= 4.932318D+01 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100978 1 Pt pz 11 2.984484 1 Pt py 9 2.351685 1 Pt pz 8 -2.263340 1 Pt py 44 2.014946 1 Pt fyyz 46 2.014945 1 Pt fzzz 39 2.001311 1 Pt fxxz 43 -1.939251 1 Pt fyyy 45 -1.939252 1 Pt fyzz 38 -1.926128 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932533D+01 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100671 1 Pt py 12 2.984189 1 Pt pz 8 -2.351705 1 Pt py 9 -2.263359 1 Pt pz 43 -2.015539 1 Pt fyyy 45 -2.015523 1 Pt fyzz 38 -2.001569 1 Pt fxxy 44 -1.939804 1 Pt fyyz 46 -1.939823 1 Pt fzzz 39 -1.926376 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027081D+01 MO Center= 1.5D-05, -1.5D-02, -1.4D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.120979 1 Pt px 13 3.338778 1 Pt px 7 -3.274282 1 Pt px 40 -3.156943 1 Pt fxyy 42 -3.156953 1 Pt fxzz 37 -3.049134 1 Pt fxxx 16 -0.440931 1 Pt px 59 -0.344474 2 S s 96 0.344470 3 S s 52 0.238584 2 S s Vector 117 Occ=0.000000D+00 E= 7.954128D+01 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389823 1 Pt s 2 -9.888125 1 Pt s 19 -9.581336 1 Pt dxx 22 -9.593620 1 Pt dyy 24 -9.593620 1 Pt dzz 3 -9.029916 1 Pt s 1 4.699735 1 Pt s 5 -1.057058 1 Pt s 6 -0.704231 1 Pt s 31 0.328884 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942236D+02 MO Center= 9.0D-05, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378204 2 S s 85 1.378246 3 S s 49 -1.226897 2 S s 86 -1.226935 3 S s 47 -1.098504 2 S s 84 -1.098538 3 S s 51 0.832341 2 S s 88 0.832367 3 S s 5 0.610738 1 Pt s 50 0.610512 2 S s Vector 119 Occ=0.000000D+00 E= 1.942408D+02 MO Center= -5.4D-05, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378399 2 S s 85 -1.378357 3 S s 49 -1.227785 2 S s 86 1.227747 3 S s 47 -1.098570 2 S s 84 1.098537 3 S s 51 0.827517 2 S s 88 -0.827492 3 S s 50 0.607898 2 S s 87 -0.607879 3 S s Vector 120 Occ=0.000000D+00 E= 2.981046D+02 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.692587 1 Pt s 2 -4.558464 1 Pt s 19 -3.884702 1 Pt dxx 22 -3.888914 1 Pt dyy 24 -3.888914 1 Pt dzz 3 -3.531417 1 Pt s 1 3.417779 1 Pt s 5 -0.514292 1 Pt s 6 -0.285509 1 Pt s 28 0.152520 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913769D+01 MO Center= 2.1D+00, 2.9D-02, 2.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.638091 3 S s 84 0.400862 3 S s 48 -0.144102 2 S s 47 -0.090528 2 S s Vector 2 Occ=1.000000D+00 E=-8.913769D+01 MO Center= -2.1D+00, 2.9D-02, 2.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.638092 2 S s 47 0.400862 2 S s 85 0.144103 3 S s 84 0.090528 3 S s Vector 3 Occ=1.000000D+00 E=-8.218180D+00 MO Center= 4.1D-01, 2.9D-02, 2.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.453791 3 S s 86 0.399912 3 S s 50 -0.378825 2 S s 49 -0.333856 2 S s 85 -0.246064 3 S s 48 0.205421 2 S s 84 -0.091813 3 S s 47 0.076648 2 S s Vector 4 Occ=1.000000D+00 E=-8.218178D+00 MO Center= -4.1D-01, 2.9D-02, 2.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.453858 2 S s 49 0.399920 2 S s 87 0.378905 3 S s 86 0.333866 3 S s 48 -0.246065 2 S s 85 -0.205422 3 S s 47 -0.091813 2 S s 84 -0.076648 3 S s Vector 5 Occ=1.000000D+00 E=-6.175659D+00 MO Center= 7.1D-02, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.507459 3 S px 56 0.492246 2 S px 90 -0.271365 3 S px 53 0.263232 2 S px 100 -0.043078 3 S px 63 0.041806 2 S px Vector 6 Occ=1.000000D+00 E=-6.175650D+00 MO Center= -7.1D-02, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.507573 2 S px 93 0.492363 3 S px 53 0.271356 2 S px 90 0.263223 3 S px 63 0.042435 2 S px 100 0.041143 3 S px Vector 7 Occ=1.000000D+00 E=-6.174142D+00 MO Center= 8.6D-01, 2.9D-02, 2.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.421969 3 S py 95 0.406182 3 S pz 57 -0.286179 2 S py 58 -0.275477 2 S pz 91 0.225007 3 S py 92 0.216589 3 S pz 54 -0.152601 2 S py 55 -0.146894 2 S pz 101 0.035149 3 S py 102 0.033834 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174141D+00 MO Center= -8.6D-01, 2.9D-02, 2.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.421968 2 S py 58 0.406189 2 S pz 94 0.286192 3 S py 95 0.275472 3 S pz 54 0.225004 2 S py 55 0.216591 2 S pz 91 0.152604 3 S py 92 0.146888 3 S pz 64 0.035129 2 S py 65 0.033815 2 S pz Vector 9 Occ=1.000000D+00 E=-6.174141D+00 MO Center= 8.1D-01, 2.9D-02, 2.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.419127 3 S pz 94 0.403440 3 S py 58 0.290811 2 S pz 57 -0.279945 2 S py 92 -0.223491 3 S pz 91 0.215126 3 S py 55 0.155070 2 S pz 54 -0.149276 2 S py 102 -0.034912 3 S pz 101 0.033606 3 S py Vector 10 Occ=1.000000D+00 E=-6.174140D+00 MO Center= -8.1D-01, 2.9D-02, 2.8D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.419127 2 S pz 57 0.403448 2 S py 95 -0.290826 3 S pz 94 0.279942 3 S py 55 -0.223488 2 S pz 54 0.215128 2 S py 92 -0.155074 3 S pz 91 0.149271 3 S py 65 -0.034892 2 S pz 64 0.033587 2 S py Vector 11 Occ=1.000000D+00 E=-4.217829D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031013 1 Pt s 2 -0.899752 1 Pt s 1 0.304431 1 Pt s 4 0.304905 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466658D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355304 1 Pt py 12 0.341935 1 Pt pz 8 0.330611 1 Pt py 9 0.318171 1 Pt pz 14 0.083649 1 Pt py 15 0.080501 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466352D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355301 1 Pt pz 11 -0.341932 1 Pt py 9 0.330616 1 Pt pz 8 -0.318176 1 Pt py 15 0.083681 1 Pt pz 14 -0.080532 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.442008D+00 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489057 1 Pt px 7 0.457654 1 Pt px 13 0.124060 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986942D-01 MO Center= 5.6D-06, 2.2D-02, 2.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460411 2 S s 88 0.460408 3 S s 50 -0.238257 2 S s 87 -0.238255 3 S s 52 0.210838 2 S s 89 0.210837 3 S s 49 -0.152662 2 S s 86 -0.152661 3 S s 3 -0.148763 1 Pt s 25 0.125884 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.752455D-01 MO Center= 3.3D-05, 2.8D-02, 2.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492825 2 S s 88 -0.492828 3 S s 50 -0.253408 2 S s 87 0.253409 3 S s 52 0.216790 2 S s 89 -0.216791 3 S s 49 -0.162511 2 S s 86 0.162512 3 S s 10 0.082850 1 Pt px 48 0.074621 2 S s Vector 17 Occ=1.000000D+00 E=-6.177410D-01 MO Center= 1.1D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415823 1 Pt dxx 25 0.295187 1 Pt dxx 66 0.276135 2 S px 103 -0.276134 3 S px 22 -0.217046 1 Pt dyy 24 -0.216980 1 Pt dzz 51 -0.170567 2 S s 88 -0.170566 3 S s 3 -0.158015 1 Pt s 63 0.142953 2 S px Vector 18 Occ=1.000000D+00 E=-5.752475D-01 MO Center= 2.0D-05, -1.3D-02, -1.2D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228024 1 Pt dyz 29 0.591853 1 Pt dyz 35 0.174428 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.656573D-01 MO Center= 5.4D-06, -3.9D-03, -3.8D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.755130 1 Pt dxy 21 0.726706 1 Pt dxz 26 0.399551 1 Pt dxy 27 0.384511 1 Pt dxz 32 0.142067 1 Pt dxy 33 0.136720 1 Pt dxz 67 -0.104908 2 S py 104 0.104906 3 S py 68 -0.100959 2 S pz 105 0.100957 3 S pz Vector 20 Occ=1.000000D+00 E=-5.653360D-01 MO Center= 1.3D-05, -8.1D-03, -7.8D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756254 1 Pt dxz 20 0.727787 1 Pt dxy 27 -0.400158 1 Pt dxz 26 0.385095 1 Pt dxy 33 -0.142383 1 Pt dxz 32 0.137024 1 Pt dxy 68 0.106081 2 S pz 105 -0.106080 3 S pz 67 -0.102088 2 S py 104 0.102087 3 S py Vector 21 Occ=1.000000D+00 E=-5.459751D-01 MO Center= 1.4D-05, -1.2D-02, -1.2D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606370 1 Pt dyy 24 -0.606370 1 Pt dzz 28 0.298214 1 Pt dyy 30 -0.298214 1 Pt dzz 34 0.097823 1 Pt dyy 36 -0.097823 1 Pt dzz 23 -0.046521 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.104135D-01 MO Center= 6.2D-05, 1.8D-02, 1.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.427102 2 S px 103 0.427109 3 S px 63 0.207361 2 S px 100 0.207364 3 S px 69 0.181868 2 S px 106 0.181870 3 S px 10 0.170255 1 Pt px 56 -0.141890 2 S px 93 -0.141892 3 S px 16 -0.134576 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.042329D-01 MO Center= -2.2D-05, 3.1D-03, 3.0D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.458955 1 Pt s 5 -0.461198 1 Pt s 19 0.454818 1 Pt dxx 2 -0.262416 1 Pt s 22 -0.206892 1 Pt dyy 24 -0.207045 1 Pt dzz 25 0.187322 1 Pt dxx 6 -0.183337 1 Pt s 28 -0.157633 1 Pt dyy 30 -0.157699 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103153D-01 MO Center= 4.0D-05, 1.3D-02, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291143 2 S py 104 0.291146 3 S py 68 0.280199 2 S pz 105 0.280202 3 S pz 70 0.172282 2 S py 107 0.172284 3 S py 71 0.165806 2 S pz 108 0.165807 3 S pz 64 0.139558 2 S py 101 0.139560 3 S py Vector 25 Occ=0.000000D+00 E=-4.103074D-01 MO Center= 3.7D-05, 2.3D-02, 2.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291472 2 S pz 105 -0.291475 3 S pz 67 0.280516 2 S py 104 0.280518 3 S py 71 -0.172846 2 S pz 108 -0.172847 3 S pz 70 0.166349 2 S py 107 0.166350 3 S py 65 -0.139652 2 S pz 102 -0.139653 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672631D-01 MO Center= 1.3D-06, 2.3D-02, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413800 1 Pt dxy 21 0.398221 1 Pt dxz 67 0.286938 2 S py 104 -0.286936 3 S py 68 0.276136 2 S pz 105 -0.276133 3 S pz 26 0.192945 1 Pt dxy 27 0.185682 1 Pt dxz 70 0.184938 2 S py 107 -0.184936 3 S py Vector 27 Occ=0.000000D+00 E=-3.672195D-01 MO Center= 3.4D-06, 2.3D-02, 2.3D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413772 1 Pt dxz 20 0.398195 1 Pt dxy 68 -0.287383 2 S pz 105 0.287381 3 S pz 67 0.276564 2 S py 104 -0.276562 3 S py 27 -0.192871 1 Pt dxz 26 0.185609 1 Pt dxy 71 -0.185221 2 S pz 108 0.185219 3 S pz Vector 28 Occ=0.000000D+00 E=-2.085016D-01 MO Center= 2.0D-05, -6.6D-02, -6.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.327518 1 Pt s 5 0.740540 1 Pt s 19 0.354455 1 Pt dxx 69 -0.353802 2 S px 106 0.353801 3 S px 66 -0.312149 2 S px 103 0.312149 3 S px 3 -0.309782 1 Pt s 52 -0.303436 2 S s 89 -0.303436 3 S s Vector 29 Occ=0.000000D+00 E=-1.751727D-01 MO Center= 1.6D-05, -1.4D-02, -1.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.765125 1 Pt pz 17 0.736300 1 Pt py 15 -0.240798 1 Pt pz 14 0.231727 1 Pt py 12 0.200745 1 Pt pz 11 -0.193183 1 Pt py 71 0.162063 2 S pz 108 0.162062 3 S pz 70 -0.155958 2 S py 107 -0.155957 3 S py Vector 30 Occ=0.000000D+00 E=-1.749370D-01 MO Center= 1.6D-05, 6.9D-02, 6.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.762862 1 Pt py 18 0.734123 1 Pt pz 6 0.278671 1 Pt s 14 0.239261 1 Pt py 15 0.230247 1 Pt pz 11 -0.199553 1 Pt py 12 -0.192035 1 Pt pz 70 -0.161606 2 S py 107 -0.161605 3 S py 71 -0.155518 2 S pz Vector 31 Occ=0.000000D+00 E=-1.142466D-01 MO Center= 2.8D-05, -9.6D-03, -9.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.478610 2 S s 96 -1.478620 3 S s 16 0.474870 1 Pt px 52 -0.376944 2 S s 89 0.376949 3 S s 69 0.311612 2 S px 106 0.311615 3 S px 51 -0.243629 2 S s 88 0.243629 3 S s 50 0.093771 2 S s Vector 32 Occ=0.000000D+00 E=-1.062108D-01 MO Center= 6.7D-06, 1.4D-02, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.450458 2 S s 96 1.450450 3 S s 4 -0.768613 1 Pt s 31 -0.758024 1 Pt dxx 34 -0.555893 1 Pt dyy 36 -0.555894 1 Pt dzz 69 0.463870 2 S px 106 -0.463867 3 S px 3 0.440014 1 Pt s 28 -0.438975 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.657369D-02 MO Center= 8.0D-05, -1.3D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.815979 2 S py 98 0.815985 3 S py 62 0.791243 2 S pz 99 0.791247 3 S pz 6 -0.657372 1 Pt s 17 -0.564473 1 Pt py 18 -0.547323 1 Pt pz 60 0.459181 2 S px 97 -0.459267 3 S px 70 -0.247007 2 S py Vector 34 Occ=0.000000D+00 E=-6.635405D-02 MO Center= 3.8D-05, 4.7D-02, 4.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.863632 2 S pz 99 -0.863637 3 S pz 61 0.836736 2 S py 98 0.836741 3 S py 18 0.592017 1 Pt pz 17 -0.573619 1 Pt py 71 0.262159 2 S pz 108 0.262161 3 S pz 70 -0.253986 2 S py 107 -0.253988 3 S py Vector 35 Occ=0.000000D+00 E=-6.433077D-02 MO Center= -2.0D-05, 2.4D-01, 2.3D-01, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.308201 2 S px 97 1.308182 3 S px 6 1.190442 1 Pt s 69 0.427579 2 S px 106 -0.427588 3 S px 59 -0.323180 2 S s 96 -0.323143 3 S s 61 0.279822 2 S py 98 0.279803 3 S py 52 0.275633 2 S s Vector 36 Occ=0.000000D+00 E=-5.569125D-02 MO Center= 3.9D-05, 2.6D-02, 2.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.846038 2 S py 98 -0.846043 3 S py 62 0.821301 2 S pz 99 -0.821305 3 S pz 70 -0.312627 2 S py 107 0.312629 3 S py 71 -0.303511 2 S pz 108 0.303513 3 S pz 60 -0.238415 2 S px 97 -0.238454 3 S px Vector 37 Occ=0.000000D+00 E=-5.551891D-02 MO Center= -2.0D-06, 2.9D-02, 2.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.853671 2 S pz 99 0.853665 3 S pz 61 0.828567 2 S py 98 -0.828561 3 S py 71 0.317796 2 S pz 108 -0.317794 3 S pz 70 -0.308425 2 S py 107 0.308423 3 S py 68 0.114750 2 S pz 105 -0.114750 3 S pz Vector 38 Occ=0.000000D+00 E=-4.912534D-02 MO Center= -2.9D-05, 9.4D-02, 9.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.908179 2 S s 96 -1.908159 3 S s 60 1.764645 2 S px 97 1.764625 3 S px 16 1.568488 1 Pt px 78 -0.153740 2 S dxx 115 0.153740 3 S dxx 66 -0.145518 2 S px 103 -0.145516 3 S px 61 0.112225 2 S py Vector 39 Occ=0.000000D+00 E= 3.098806D-02 MO Center= 3.7D-06, -9.6D-02, -9.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.197986 1 Pt px 59 4.653473 2 S s 96 -4.653396 3 S s 69 1.781929 2 S px 106 1.781910 3 S px 52 1.512818 2 S s 89 -1.512786 3 S s 60 0.922506 2 S px 97 0.922482 3 S px 78 -0.214589 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.683053D-02 MO Center= 1.5D-05, -1.0D-02, -9.8D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.836711 1 Pt dyz 29 -0.569002 1 Pt dyz 23 -0.448629 1 Pt dyz 6 -0.427622 1 Pt s 82 0.313489 2 S dyz 119 0.313488 3 S dyz 59 0.126319 2 S s 96 0.126293 3 S s 34 0.098460 1 Pt dyy 76 0.074000 2 S dyz Vector 41 Occ=0.000000D+00 E= 4.843558D-02 MO Center= 1.7D-05, -5.9D-02, -5.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.533754 1 Pt s 59 -6.091342 2 S s 96 -6.091342 3 S s 60 -3.270947 2 S px 97 3.270941 3 S px 4 -3.231572 1 Pt s 34 -2.981685 1 Pt dyy 36 -2.983163 1 Pt dzz 31 -2.694644 1 Pt dxx 25 -1.638324 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.062569D-02 MO Center= 1.5D-05, -1.0D-02, -9.9D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917753 1 Pt dyy 36 -0.917759 1 Pt dzz 28 -0.295185 1 Pt dyy 30 0.295182 1 Pt dzz 22 -0.227329 1 Pt dyy 24 0.227329 1 Pt dzz 81 0.160167 2 S dyy 83 -0.160167 2 S dzz 118 0.160167 3 S dyy 120 -0.160167 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.407361D-02 MO Center= 2.1D-05, 2.6D-03, 2.5D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.490160 1 Pt dxz 32 1.433972 1 Pt dxy 71 -0.499289 2 S pz 108 0.499287 3 S pz 70 0.480462 2 S py 107 -0.480459 3 S py 27 0.422904 1 Pt dxz 26 -0.406958 1 Pt dxy 21 0.375581 1 Pt dxz 20 -0.361419 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.446342D-02 MO Center= 2.4D-05, 4.9D-02, 4.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.490776 1 Pt dxy 33 1.434564 1 Pt dxz 16 0.786756 1 Pt px 59 0.533157 2 S s 96 -0.533221 3 S s 70 0.497589 2 S py 107 -0.497586 3 S py 71 0.478827 2 S pz 108 -0.478828 3 S pz 26 -0.421098 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.232356D-01 MO Center= 6.6D-05, 4.1D-02, 3.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.055847 1 Pt s 52 -3.175212 2 S s 89 -3.175224 3 S s 69 -2.792757 2 S px 106 2.792783 3 S px 60 1.873250 2 S px 97 -1.873293 3 S px 31 1.567942 1 Pt dxx 4 -1.346647 1 Pt s 25 -0.877995 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.400091D-01 MO Center= -2.1D-05, 2.2D-02, 2.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.249270 2 S px 97 2.249244 3 S px 59 1.857935 2 S s 96 -1.857912 3 S s 69 -1.672184 2 S px 106 -1.672156 3 S px 16 1.256230 1 Pt px 52 -0.925043 2 S s 89 0.924985 3 S s 13 -0.759352 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.531926D-01 MO Center= 2.0D-05, 2.6D-02, 2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.295775 2 S pz 108 -1.295773 3 S pz 70 1.239824 2 S py 107 1.239828 3 S py 62 0.802409 2 S pz 99 0.802407 3 S pz 61 -0.767743 2 S py 98 -0.767746 3 S py 68 0.473486 2 S pz 105 0.473485 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532584D-01 MO Center= 1.3D-05, 9.4D-02, 9.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.291585 2 S py 107 1.291580 3 S py 71 1.235769 2 S pz 108 1.235765 3 S pz 61 -0.803167 2 S py 98 -0.803163 3 S py 62 -0.768476 2 S pz 99 -0.768474 3 S pz 67 -0.471457 2 S py 104 -0.471455 3 S py Vector 49 Occ=0.000000D+00 E= 1.729786D-01 MO Center= 1.1D-07, 3.8D-02, 3.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.467280 1 Pt s 4 -4.637762 1 Pt s 31 -3.604052 1 Pt dxx 34 -2.304241 1 Pt dyy 36 -2.304165 1 Pt dzz 28 -2.208918 1 Pt dyy 30 -2.208929 1 Pt dzz 6 2.157900 1 Pt s 25 -2.058691 1 Pt dxx 69 1.603044 2 S px Vector 50 Occ=0.000000D+00 E= 1.769832D-01 MO Center= 1.5D-05, 3.2D-02, 3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.472484 2 S pz 108 1.472485 3 S pz 70 1.392819 2 S py 107 -1.392820 3 S py 62 1.127543 2 S pz 99 -1.127542 3 S pz 61 -1.066555 2 S py 98 1.066552 3 S py 68 0.500538 2 S pz 105 -0.500537 3 S pz Vector 51 Occ=0.000000D+00 E= 1.770438D-01 MO Center= 2.2D-05, 5.4D-02, 5.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.470474 2 S py 107 -1.470478 3 S py 71 1.390845 2 S pz 108 -1.390851 3 S pz 61 -1.125364 2 S py 98 1.125356 3 S py 62 -1.064410 2 S pz 99 1.064403 3 S pz 67 -0.499865 2 S py 104 0.499870 3 S py Vector 52 Occ=0.000000D+00 E= 1.984519D-01 MO Center= 2.3D-05, 5.9D-02, 5.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.472834 1 Pt px 59 2.130172 2 S s 96 -2.130171 3 S s 69 1.612817 2 S px 106 1.612812 3 S px 52 -1.120829 2 S s 89 1.120855 3 S s 78 0.665486 2 S dxx 115 -0.665490 3 S dxx 13 -0.523008 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018131D-01 MO Center= -1.1D-05, 2.7D-02, 2.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.091303 2 S dyz 119 -1.091262 3 S dyz 76 0.238820 2 S dyz 113 -0.238811 3 S dyz 41 -0.157354 1 Pt fxyz 116 0.040394 3 S dxy 79 0.040001 2 S dxy 117 0.038877 3 S dxz 80 0.038495 2 S dxz 16 0.034995 1 Pt px Vector 54 Occ=0.000000D+00 E= 2.019395D-01 MO Center= 9.9D-06, 2.7D-02, 2.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.545714 2 S dyy 83 -0.545715 2 S dzz 118 -0.545705 3 S dyy 120 0.545705 3 S dzz 75 0.119458 2 S dyy 77 -0.119458 2 S dzz 112 -0.119456 3 S dyy 114 0.119456 3 S dzz 40 -0.076982 1 Pt fxyy 42 0.076982 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.021990D-01 MO Center= 7.1D-05, -6.3D-04, -6.1D-04, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.844656 1 Pt s 17 0.782375 1 Pt py 18 0.753600 1 Pt pz 79 -0.690930 2 S dxy 116 0.690908 3 S dxy 80 -0.665525 2 S dxz 117 0.665503 3 S dxz 5 0.614981 1 Pt s 14 -0.614186 1 Pt py 52 -0.615494 2 S s Vector 56 Occ=0.000000D+00 E= 2.024169D-01 MO Center= 3.9D-05, 1.4D-02, 1.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.781227 1 Pt pz 17 0.752494 1 Pt py 80 0.699394 2 S dxz 117 -0.699380 3 S dxz 79 -0.673665 2 S dxy 116 0.673651 3 S dxy 15 0.619944 1 Pt pz 14 -0.597133 1 Pt py 12 -0.238620 1 Pt pz 11 0.229840 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.439220D-01 MO Center= 9.3D-07, 3.5D-02, 3.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.057700 2 S dyz 119 1.057691 3 S dyz 35 -0.900332 1 Pt dyz 76 0.238642 2 S dyz 113 0.238641 3 S dyz 29 0.221975 1 Pt dyz 23 0.155676 1 Pt dyz 79 0.057954 2 S dxy 116 -0.057955 3 S dxy 80 0.055774 2 S dxz Vector 58 Occ=0.000000D+00 E= 2.445085D-01 MO Center= 1.1D-06, 3.5D-02, 3.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.527837 2 S dyy 83 -0.527837 2 S dzz 118 0.527833 3 S dyy 120 -0.527833 3 S dzz 34 -0.457865 1 Pt dyy 36 0.457866 1 Pt dzz 75 0.119122 2 S dyy 77 -0.119122 2 S dzz 112 0.119121 3 S dyy 114 -0.119121 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.493502D-01 MO Center= 7.5D-05, -5.3D-02, -5.1D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.812680 1 Pt s 5 8.507886 1 Pt s 4 -7.648420 1 Pt s 34 -5.930140 1 Pt dyy 36 -5.930298 1 Pt dzz 59 -5.245829 2 S s 96 -5.245527 3 S s 31 -4.709169 1 Pt dxx 25 -3.674808 1 Pt dxx 52 3.665597 2 S s Vector 60 Occ=0.000000D+00 E= 3.572724D-01 MO Center= -5.2D-05, -8.7D-02, -8.3D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.793558 1 Pt px 52 7.738679 2 S s 89 -7.738229 3 S s 59 3.538222 2 S s 96 -3.538737 3 S s 69 2.718009 2 S px 106 2.717896 3 S px 51 -2.062010 2 S s 88 2.061881 3 S s 81 -1.328614 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.712289D-01 MO Center= 2.5D-05, -5.5D-03, -5.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.954568 1 Pt pz 14 1.880725 1 Pt py 12 0.818028 1 Pt pz 11 -0.787123 1 Pt py 18 0.688912 1 Pt pz 17 -0.662883 1 Pt py 39 0.477200 1 Pt fxxz 62 -0.475665 2 S pz 99 -0.475670 3 S pz 38 -0.459172 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.725165D-01 MO Center= 2.1D-05, -4.5D-02, -4.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.452184 1 Pt s 5 2.890087 1 Pt s 4 -2.441917 1 Pt s 14 -1.877333 1 Pt py 34 -1.842408 1 Pt dyy 36 -1.842057 1 Pt dzz 15 -1.806379 1 Pt pz 59 -1.606883 2 S s 96 -1.606643 3 S s 31 -1.416257 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.260196D-01 MO Center= 9.0D-06, 2.1D-03, 2.0D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.065823 1 Pt dxz 32 1.988015 1 Pt dxy 71 -0.913724 2 S pz 108 0.913715 3 S pz 70 0.879310 2 S py 107 -0.879301 3 S py 80 -0.841249 2 S dxz 117 -0.841245 3 S dxz 79 0.809565 2 S dxy 116 0.809560 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.272004D-01 MO Center= 9.7D-06, 5.6D-02, 5.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.077197 1 Pt dxy 33 1.998961 1 Pt dxz 16 1.331686 1 Pt px 52 1.038112 2 S s 89 -1.038485 3 S s 70 0.900475 2 S py 107 -0.900463 3 S py 71 0.866558 2 S pz 108 -0.866545 3 S pz 79 0.835609 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.428763D-01 MO Center= 1.9D-05, 3.0D-02, 2.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.594138 1 Pt s 4 -3.694873 1 Pt s 31 -3.522121 1 Pt dxx 6 2.867487 1 Pt s 28 -1.693399 1 Pt dyy 30 -1.693391 1 Pt dzz 34 -1.344059 1 Pt dyy 36 -1.344133 1 Pt dzz 25 -1.212264 1 Pt dxx 69 -0.539545 2 S px Vector 66 Occ=0.000000D+00 E= 5.557493D-01 MO Center= 3.9D-05, -1.3D-02, -1.2D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.986747 2 S s 89 -8.986742 3 S s 31 8.380348 1 Pt dxx 6 -3.736681 1 Pt s 5 3.588895 1 Pt s 69 -3.270637 2 S px 106 3.270649 3 S px 60 1.644976 2 S px 97 -1.644992 3 S px 51 1.622431 2 S s Vector 67 Occ=0.000000D+00 E= 7.259254D-01 MO Center= 4.6D-06, -4.4D-03, -4.3D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500632 1 Pt px 52 3.242029 2 S s 89 -3.241960 3 S s 69 1.620497 2 S px 106 1.620470 3 S px 10 -1.325377 1 Pt px 16 1.310035 1 Pt px 51 -1.077563 2 S s 88 1.077553 3 S s 37 -0.841769 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.267584D-01 MO Center= 1.3D-05, -1.6D-02, -1.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.295746 1 Pt s 4 -23.629198 1 Pt s 6 15.040697 1 Pt s 25 -12.436353 1 Pt dxx 28 -12.064633 1 Pt dyy 30 -12.064636 1 Pt dzz 31 -9.526869 1 Pt dxx 34 -8.458884 1 Pt dyy 36 -8.458890 1 Pt dzz 3 4.601403 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.088022D+00 MO Center= 1.5D-05, -1.3D-02, -1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892716 1 Pt dyz 23 -1.889185 1 Pt dyz 35 -1.392146 1 Pt dyz 28 0.059905 1 Pt dyy 30 -0.051059 1 Pt dzz 82 0.039867 2 S dyz 119 0.039867 3 S dyz 22 -0.036937 1 Pt dyy 24 0.035532 1 Pt dzz 36 0.029242 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104721D+00 MO Center= 1.5D-05, -1.2D-02, -1.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443201 1 Pt dyy 30 -1.443200 1 Pt dzz 22 -0.948692 1 Pt dyy 24 0.948692 1 Pt dzz 34 -0.690631 1 Pt dyy 36 0.690631 1 Pt dzz 29 -0.110722 1 Pt dyz 23 0.072783 1 Pt dyz 35 0.052985 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140055D+00 MO Center= 5.2D-05, -3.4D-02, -3.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.289530 2 S s 89 -5.289665 3 S s 16 3.272757 1 Pt px 81 -1.695381 2 S dyy 83 -1.695392 2 S dzz 118 1.695432 3 S dyy 120 1.695443 3 S dzz 78 -1.533712 2 S dxx 115 1.533755 3 S dxx 69 1.147356 2 S px Vector 72 Occ=0.000000D+00 E= 1.147787D+00 MO Center= 2.5D-05, -2.1D-03, -2.0D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.142215 1 Pt dxz 26 2.061527 1 Pt dxy 21 1.347887 1 Pt dxz 33 1.315875 1 Pt dxz 20 -1.297118 1 Pt dxy 32 -1.266311 1 Pt dxy 68 0.212655 2 S pz 105 -0.212663 3 S pz 65 -0.205820 2 S pz 102 0.205828 3 S pz Vector 73 Occ=0.000000D+00 E= 1.148899D+00 MO Center= 1.7D-05, 5.9D-02, 5.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.019320 1 Pt dxy 27 1.943257 1 Pt dxz 52 -1.744832 2 S s 89 1.744862 3 S s 16 -1.317392 1 Pt px 20 -1.265097 1 Pt dxy 32 -1.263078 1 Pt dxy 21 -1.217443 1 Pt dxz 33 -1.215500 1 Pt dxz 81 0.511454 2 S dyy Vector 74 Occ=0.000000D+00 E= 1.160509D+00 MO Center= 1.7D-05, -9.7D-03, -9.4D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.772382 1 Pt fyyz 45 1.601984 1 Pt fyzz 38 -0.631715 1 Pt fxxy 39 -0.608001 1 Pt fxxz 46 -0.385971 1 Pt fzzz 5 0.337196 1 Pt s 43 -0.321182 1 Pt fyyy 52 0.291356 2 S s 89 0.290968 3 S s 6 0.279621 1 Pt s Vector 75 Occ=0.000000D+00 E= 1.160641D+00 MO Center= 1.1D-05, -1.5D-02, -1.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.776523 1 Pt fyzz 44 -1.605240 1 Pt fyyz 39 0.618972 1 Pt fxxz 38 -0.595739 1 Pt fxxy 43 -0.391270 1 Pt fyyy 46 0.326341 1 Pt fzzz 65 -0.128164 2 S pz 68 0.128301 2 S pz 102 -0.128158 3 S pz 105 0.128296 3 S pz Vector 76 Occ=0.000000D+00 E= 1.166069D+00 MO Center= 9.4D-06, -3.5D-02, -3.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.836084 1 Pt fxyz 26 -0.218255 1 Pt dxy 27 -0.210047 1 Pt dxz 32 0.159125 1 Pt dxy 33 0.153141 1 Pt dxz 20 0.132488 1 Pt dxy 21 0.127506 1 Pt dxz 76 0.107430 2 S dyz 113 -0.107424 3 S dyz 52 0.087747 2 S s Vector 77 Occ=0.000000D+00 E= 1.175999D+00 MO Center= 6.8D-06, 1.9D-02, 1.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.445206 1 Pt fxxy 39 1.390782 1 Pt fxxz 5 -0.988613 1 Pt s 6 -0.856700 1 Pt s 52 -0.788472 2 S s 89 -0.788373 3 S s 4 0.759890 1 Pt s 31 0.564008 1 Pt dxx 46 -0.544184 1 Pt fzzz 43 -0.530104 1 Pt fyyy Vector 78 Occ=0.000000D+00 E= 1.176072D+00 MO Center= 6.2D-06, -5.6D-03, -5.4D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.458550 1 Pt fxxz 38 1.403624 1 Pt fxxy 43 -0.542992 1 Pt fyyy 46 0.529655 1 Pt fzzz 45 0.391837 1 Pt fyzz 68 -0.314724 2 S pz 105 -0.314719 3 S pz 65 0.313084 2 S pz 102 0.313079 3 S pz 44 -0.303416 1 Pt fyyz Vector 79 Occ=0.000000D+00 E= 1.183002D+00 MO Center= 1.5D-05, -2.5D-02, -2.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.924142 1 Pt fxyy 42 -1.924142 1 Pt fxzz 41 -0.147623 1 Pt fxyz 27 0.121004 1 Pt dxz 26 -0.116456 1 Pt dxy 33 -0.097221 1 Pt dxz 32 0.093567 1 Pt dxy 21 -0.071647 1 Pt dxz 20 0.068954 1 Pt dxy 75 0.055187 2 S dyy Vector 80 Occ=0.000000D+00 E= 1.227807D+00 MO Center= -2.2D-05, -2.9D-02, -2.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.333978 1 Pt s 5 10.729152 1 Pt s 4 -7.785454 1 Pt s 52 6.519110 2 S s 89 6.518921 3 S s 25 -4.453948 1 Pt dxx 34 -4.001347 1 Pt dyy 36 -4.001423 1 Pt dzz 31 -3.765528 1 Pt dxx 28 -3.325991 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.334199D+00 MO Center= 4.2D-05, 2.9D-02, 2.8D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.904064 2 S s 89 -5.904160 3 S s 16 2.121218 1 Pt px 78 -1.999757 2 S dxx 115 1.999782 3 S dxx 81 -1.967998 2 S dyy 83 -1.967986 2 S dzz 118 1.968024 3 S dyy 120 1.968012 3 S dzz 50 -0.809681 2 S s Vector 82 Occ=0.000000D+00 E= 1.464909D+00 MO Center= 1.5D-04, 2.8D-02, 2.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993463 2 S pz 105 0.993519 3 S pz 67 0.955704 2 S py 104 -0.955758 3 S py 65 0.891207 2 S pz 102 -0.891258 3 S pz 64 -0.857335 2 S py 101 0.857384 3 S py 71 0.821444 2 S pz 108 -0.821483 3 S pz Vector 83 Occ=0.000000D+00 E= 1.465060D+00 MO Center= 1.6D-04, 2.4D-02, 2.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.992869 2 S py 104 -0.992932 3 S py 68 0.955132 2 S pz 105 -0.955192 3 S pz 64 -0.890565 2 S py 101 0.890621 3 S py 65 -0.856716 2 S pz 102 0.856770 3 S pz 70 -0.820764 2 S py 107 0.820806 3 S py Vector 84 Occ=0.000000D+00 E= 1.478178D+00 MO Center= -1.2D-04, 3.5D-02, 3.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.943417 2 S py 104 0.943352 3 S py 68 0.907978 2 S pz 105 0.907916 3 S pz 64 -0.845882 2 S py 101 -0.845824 3 S py 65 -0.814107 2 S pz 102 -0.814052 3 S pz 38 -0.723386 1 Pt fxxy 39 -0.696213 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478433D+00 MO Center= -1.1D-04, 2.4D-02, 2.4D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942828 2 S pz 105 -0.942769 3 S pz 67 0.907411 2 S py 104 0.907355 3 S py 65 0.845430 2 S pz 102 0.845377 3 S pz 64 -0.813672 2 S py 101 -0.813621 3 S py 39 0.726536 1 Pt fxxz 38 -0.699243 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.531099D+00 MO Center= 3.5D-06, -8.8D-03, -8.5D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.630341 1 Pt s 4 -11.475501 1 Pt s 31 -8.058653 1 Pt dxx 6 8.000266 1 Pt s 52 6.897791 2 S s 89 6.897742 3 S s 28 -6.405864 1 Pt dyy 30 -6.405874 1 Pt dzz 25 -3.902749 1 Pt dxx 34 -3.678072 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743107D+00 MO Center= 6.8D-05, 1.7D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.090203 2 S s 89 -3.090250 3 S s 16 1.497825 1 Pt px 69 1.412046 2 S px 106 1.412076 3 S px 66 -1.289283 2 S px 103 -1.289320 3 S px 81 -1.061228 2 S dyy 83 -1.061254 2 S dzz 118 1.061248 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825166D+00 MO Center= -3.1D-05, 2.2D-02, 2.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.776714 1 Pt s 4 -5.521538 1 Pt s 28 -3.737789 1 Pt dyy 30 -3.737858 1 Pt dzz 6 3.209334 1 Pt s 34 -1.957608 1 Pt dyy 36 -1.957597 1 Pt dzz 31 -1.841343 1 Pt dxx 25 -1.753302 1 Pt dxx 52 1.634732 2 S s Vector 89 Occ=0.000000D+00 E= 1.870985D+00 MO Center= 1.0D-04, 3.0D-02, 2.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.350831 2 S dyz 113 -1.350880 3 S dyz 82 -0.838456 2 S dyz 119 0.838487 3 S dyz 41 -0.357547 1 Pt fxyz 73 0.033287 2 S dxy 110 0.033289 3 S dxy 74 0.032035 2 S dxz 111 0.032036 3 S dxz 77 -0.026553 2 S dzz Vector 90 Occ=0.000000D+00 E= 1.871156D+00 MO Center= 1.0D-04, 3.0D-02, 2.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675307 2 S dyy 77 -0.675307 2 S dzz 112 -0.675332 3 S dyy 114 0.675332 3 S dzz 81 -0.419251 2 S dyy 83 0.419251 2 S dzz 118 0.419266 3 S dyy 120 -0.419266 3 S dzz 40 -0.182804 1 Pt fxyy 42 0.182804 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883650D+00 MO Center= -6.5D-05, 2.8D-02, 2.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356667 2 S dyz 113 1.356618 3 S dyz 82 -0.864301 2 S dyz 119 -0.864270 3 S dyz 35 0.234151 1 Pt dyz 29 -0.110280 1 Pt dyz 23 0.034932 1 Pt dyz 5 -0.027070 1 Pt s 75 0.026394 2 S dyy 112 0.026393 3 S dyy Vector 92 Occ=0.000000D+00 E= 1.883701D+00 MO Center= -6.7D-05, 2.8D-02, 2.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678331 2 S dyy 77 -0.678331 2 S dzz 112 0.678306 3 S dyy 114 -0.678306 3 S dzz 81 -0.432173 2 S dyy 83 0.432172 2 S dzz 118 -0.432157 3 S dyy 120 0.432157 3 S dzz 34 0.117196 1 Pt dyy 36 -0.117198 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959868D+00 MO Center= 5.8D-05, 2.5D-02, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940456 2 S dxz 111 0.940474 3 S dxz 73 0.905032 2 S dxy 110 -0.905049 3 S dxy 39 -0.806256 1 Pt fxxz 38 0.775887 1 Pt fxxy 80 0.668211 2 S dxz 117 -0.668225 3 S dxz 79 -0.643042 2 S dxy 116 0.643055 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.961033D+00 MO Center= 5.8D-05, 2.5D-02, 2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.937735 2 S dxy 110 -0.937753 3 S dxy 74 0.902413 2 S dxz 111 -0.902431 3 S dxz 38 0.799631 1 Pt fxxy 39 0.769512 1 Pt fxxz 5 0.725739 1 Pt s 79 -0.668054 2 S dxy 116 0.668068 3 S dxy 80 -0.642890 2 S dxz Vector 95 Occ=0.000000D+00 E= 2.025686D+00 MO Center= -2.1D-05, 2.8D-02, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991251 2 S dxz 111 -0.991234 3 S dxz 73 0.953938 2 S dxy 110 0.953921 3 S dxy 80 0.824664 2 S dxz 117 0.824651 3 S dxz 79 -0.793622 2 S dxy 116 -0.793609 3 S dxy 33 0.617295 1 Pt dxz 32 -0.594058 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025882D+00 MO Center= -2.2D-05, 2.7D-02, 2.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990443 2 S dxy 110 0.990426 3 S dxy 74 0.953161 2 S dxz 111 0.953144 3 S dxz 79 -0.824322 2 S dxy 116 -0.824308 3 S dxy 80 -0.793292 2 S dxz 117 -0.793279 3 S dxz 32 -0.621493 1 Pt dxy 33 -0.598099 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173679D+00 MO Center= 1.5D-05, -1.3D-02, -1.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.278515 1 Pt pz 14 3.154413 1 Pt py 46 1.972270 1 Pt fzzz 44 1.958359 1 Pt fyyz 43 -1.898169 1 Pt fyyy 45 -1.882562 1 Pt fyzz 39 1.776979 1 Pt fxxz 38 -1.709714 1 Pt fxxy 12 0.666684 1 Pt pz 11 -0.641448 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.173746D+00 MO Center= 1.6D-05, -1.7D-02, -1.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.275737 1 Pt py 15 3.151739 1 Pt pz 43 -1.970244 1 Pt fyyy 45 -1.955715 1 Pt fyzz 46 -1.896243 1 Pt fzzz 44 -1.879943 1 Pt fyyz 38 -1.778611 1 Pt fxxy 39 -1.711285 1 Pt fxxz 11 -0.666028 1 Pt py 12 -0.640816 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.224056D+00 MO Center= 1.9D-05, 2.2D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.980637 1 Pt px 52 1.469523 2 S s 89 -1.469529 3 S s 13 1.353440 1 Pt px 59 1.059536 2 S s 96 -1.059517 3 S s 51 -0.739650 2 S s 88 0.739641 3 S s 78 0.735659 2 S dxx 115 -0.735648 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.366922D+00 MO Center= 8.8D-06, 5.2D-03, 5.0D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.741883 1 Pt s 4 -4.361153 1 Pt s 28 -3.440580 1 Pt dyy 30 -3.440638 1 Pt dzz 52 -2.536344 2 S s 89 -2.536329 3 S s 66 -1.684333 2 S px 103 1.684309 3 S px 6 1.636366 1 Pt s 25 -1.485222 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508798D+00 MO Center= 2.7D-05, -1.1D-02, -1.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.159968 1 Pt px 40 -3.991266 1 Pt fxyy 42 -3.991378 1 Pt fxzz 37 -2.964383 1 Pt fxxx 10 -1.809679 1 Pt px 16 -0.775865 1 Pt px 66 0.672696 2 S px 103 0.672712 3 S px 78 0.637391 2 S dxx 115 -0.637408 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.540745D+00 MO Center= 9.8D-06, -3.0D-03, -2.9D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.626901 1 Pt s 25 -6.327954 1 Pt dxx 28 -5.488141 1 Pt dyy 30 -5.488118 1 Pt dzz 3 -4.492876 1 Pt s 31 -3.356148 1 Pt dxx 6 2.220374 1 Pt s 34 -2.159092 1 Pt dyy 36 -2.159093 1 Pt dzz 52 1.316466 2 S s Vector 103 Occ=0.000000D+00 E= 3.604591D+00 MO Center= 6.8D-05, 2.8D-02, 2.7D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.940400 1 Pt s 6 5.898157 1 Pt s 51 5.536799 2 S s 88 5.536917 3 S s 52 5.254793 2 S s 89 5.254906 3 S s 4 -4.463920 1 Pt s 28 -2.714277 1 Pt dyy 30 -2.714286 1 Pt dzz 31 -2.575949 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619033D+00 MO Center= -3.2D-05, 2.7D-02, 2.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.709050 2 S s 89 -5.708926 3 S s 51 5.417742 2 S s 88 -5.417624 3 S s 81 -2.585525 2 S dyy 83 -2.585510 2 S dzz 118 2.585470 3 S dyy 120 2.585454 3 S dzz 78 -2.487452 2 S dxx 115 2.487396 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198973D+01 MO Center= 8.1D-05, 2.9D-02, 2.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649492 2 S s 88 3.649591 3 S s 5 2.661531 1 Pt s 6 2.463674 1 Pt s 52 2.405200 2 S s 89 2.405265 3 S s 49 -2.251136 2 S s 86 -2.251197 3 S s 4 -1.859779 1 Pt s 72 -1.687686 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200737D+01 MO Center= -4.5D-05, 2.9D-02, 2.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629806 2 S s 88 -3.629707 3 S s 52 2.578670 2 S s 89 -2.578600 3 S s 49 -2.252271 2 S s 86 2.252210 3 S s 72 -1.707986 2 S dxx 75 -1.700503 2 S dyy 77 -1.700505 2 S dzz 109 1.707939 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313650D+01 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.030623 1 Pt s 3 -13.984688 1 Pt s 19 -11.334399 1 Pt dxx 22 -11.375436 1 Pt dyy 24 -11.375437 1 Pt dzz 2 -6.333240 1 Pt s 1 2.405414 1 Pt s 5 1.789973 1 Pt s 25 -0.841304 1 Pt dxx 6 -0.808801 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701117D+01 MO Center= 1.2D-04, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700359 2 S pz 95 -0.700389 3 S pz 57 0.673922 2 S py 94 0.673950 3 S py 55 0.617265 2 S pz 92 0.617291 3 S pz 54 -0.593964 2 S py 91 -0.593989 3 S py 65 0.479579 2 S pz 102 0.479599 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701122D+01 MO Center= 1.2D-04, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699906 2 S py 94 0.699937 3 S py 58 0.673486 2 S pz 95 0.673516 3 S pz 54 -0.616863 2 S py 91 -0.616891 3 S py 55 -0.593578 2 S pz 92 -0.593604 3 S pz 64 -0.479279 2 S py 101 -0.479301 3 S py Vector 110 Occ=0.000000D+00 E= 1.702060D+01 MO Center= -8.1D-05, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700925 2 S pz 95 0.700896 3 S pz 57 0.674490 2 S py 94 -0.674461 3 S py 55 0.617346 2 S pz 92 -0.617320 3 S pz 54 -0.594063 2 S py 91 0.594037 3 S py 65 0.481909 2 S pz 102 -0.481889 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702070D+01 MO Center= -8.5D-05, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700814 2 S py 94 -0.700783 3 S py 58 0.674383 2 S pz 95 -0.674353 3 S pz 54 -0.617243 2 S py 91 0.617216 3 S py 55 -0.593964 2 S pz 92 0.593938 3 S pz 64 -0.481855 2 S py 101 0.481834 3 S py Vector 112 Occ=0.000000D+00 E= 1.715240D+01 MO Center= 3.8D-05, 2.9D-02, 2.8D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984222 2 S px 93 0.984231 3 S px 53 -0.857812 2 S px 90 -0.857820 3 S px 63 -0.721610 2 S px 100 -0.721616 3 S px 66 0.504820 2 S px 103 0.504824 3 S px 13 0.395778 1 Pt px 69 -0.273899 2 S px Vector 113 Occ=0.000000D+00 E= 1.736175D+01 MO Center= -1.6D-06, 2.7D-02, 2.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.000910 2 S px 93 -1.000902 3 S px 31 -0.899004 1 Pt dxx 52 0.865655 2 S s 89 0.865651 3 S s 53 -0.859331 2 S px 90 0.859324 3 S px 63 -0.805160 2 S px 100 0.805153 3 S px 66 0.768544 2 S px Vector 114 Occ=0.000000D+00 E= 4.935444D+01 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100972 1 Pt pz 11 2.984381 1 Pt py 9 2.351672 1 Pt pz 8 -2.263254 1 Pt py 44 2.015235 1 Pt fyyz 46 2.015193 1 Pt fzzz 39 2.001500 1 Pt fxxz 43 -1.939424 1 Pt fyyy 45 -1.939471 1 Pt fyzz 38 -1.926247 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935667D+01 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100664 1 Pt py 12 2.984085 1 Pt pz 8 -2.351692 1 Pt py 9 -2.263273 1 Pt pz 43 -2.015787 1 Pt fyyy 45 -2.015813 1 Pt fyzz 38 -2.001758 1 Pt fxxy 44 -1.940025 1 Pt fyyz 46 -1.939997 1 Pt fzzz 39 -1.926496 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026993D+01 MO Center= 1.5D-05, -1.5D-02, -1.4D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.120965 1 Pt px 13 3.338774 1 Pt px 7 -3.274295 1 Pt px 40 -3.156929 1 Pt fxyy 42 -3.156940 1 Pt fxzz 37 -3.049101 1 Pt fxxx 16 -0.440924 1 Pt px 59 -0.344482 2 S s 96 0.344478 3 S s 52 0.238625 2 S s Vector 117 Occ=0.000000D+00 E= 7.955801D+01 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389009 1 Pt s 2 -9.888188 1 Pt s 19 -9.581094 1 Pt dxx 22 -9.593361 1 Pt dyy 24 -9.593361 1 Pt dzz 3 -9.029556 1 Pt s 1 4.699921 1 Pt s 5 -1.057163 1 Pt s 6 -0.704330 1 Pt s 31 0.328913 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942345D+02 MO Center= 8.7D-05, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378217 2 S s 85 1.378258 3 S s 49 -1.226912 2 S s 86 -1.226948 3 S s 47 -1.098497 2 S s 84 -1.098530 3 S s 51 0.832399 2 S s 88 0.832424 3 S s 5 0.610737 1 Pt s 50 0.610529 2 S s Vector 119 Occ=0.000000D+00 E= 1.942517D+02 MO Center= -5.1D-05, 2.9D-02, 2.8D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378411 2 S s 85 -1.378369 3 S s 49 -1.227798 2 S s 86 1.227761 3 S s 47 -1.098563 2 S s 84 1.098530 3 S s 51 0.827573 2 S s 88 -0.827548 3 S s 50 0.607915 2 S s 87 -0.607897 3 S s Vector 120 Occ=0.000000D+00 E= 2.982057D+02 MO Center= 1.5D-05, -1.4D-02, -1.4D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.689706 1 Pt s 2 -4.557547 1 Pt s 19 -3.883829 1 Pt dxx 22 -3.888031 1 Pt dyy 24 -3.888031 1 Pt dzz 3 -3.530588 1 Pt s 1 3.417340 1 Pt s 5 -0.514190 1 Pt s 6 -0.285451 1 Pt s 28 0.152489 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 9 10 7 8 5 6 overlap 1.000 1.000 1.000 1.000 0.998 0.998 0.998 0.998 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.931 0.931 0.987 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.990 0.995 0.997 0.929 0.928 0.993 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.981 0.997 0.983 0.994 0.996 0.994 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.996 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.997 0.996 0.918 0.947 0.890 0.935 0.944 0.983 0.998 0.996 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.994 0.998 0.997 0.995 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.995 0.999 0.994 0.966 0.969 1.000 0.998 0.933 0.970 0.965 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 0.999 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7594 (Exact = 3.7500) center of mass -------------- x = 0.00003019 y = -0.00689956 z = -0.00663977 moments of inertia (a.u.) ------------------ 0.626313100981 0.000140021889 0.000134749536 0.000140021889 1228.715361209931 -0.312926036367 0.000134749536 -0.312926036367 1228.739387934950 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000044 -0.000843 -0.000722 0.001609 1 0 1 0 0.012663 -0.724203 -0.533034 1.269901 1 0 0 1 0.012186 -0.696934 -0.512964 1.222084 2 2 0 0 -18.698007 -353.507259 -279.934413 614.743665 2 1 1 0 0.000004 0.000026 0.000012 -0.000034 2 1 0 1 0.000003 0.000024 0.000012 -0.000033 2 0 2 0 -32.668257 -19.162782 -13.615523 0.110048 2 0 1 1 0.006797 -0.050524 -0.048584 0.105904 2 0 0 2 -32.668778 -19.158903 -13.611792 0.101917 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000029 -0.027195 -0.026171 -0.000001 -0.000161 -0.000155 2 S -4.382972 0.054982 0.052912 0.000132 0.000081 0.000078 3 S 4.383040 0.054981 0.052911 -0.000132 0.000081 0.000078 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.05 | 0.73 | ---------------------------------------- | WALL | 0.05 | 0.83 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 4 -915.43299337 -2.7D-06 0.00016 0.00011 0.00249 0.00429 131.7 ok ok NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 133.0 Time prior to 1st pass: 133.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4329897549 -1.08D+03 4.34D-05 5.89D-05 134.0 4.59D-05 3.22D-06 d= 0,ls=0.0,diis 2 -915.4329956451 -5.89D-06 7.22D-06 1.05D-07 134.9 1.52D-05 1.70D-07 d= 0,ls=0.0,diis 3 -915.4329962616 -6.16D-07 4.14D-06 6.25D-08 135.8 7.08D-06 7.23D-08 Total DFT energy = -915.432996261585 One electron energy = -1616.148914952052 Coulomb energy = 602.889354576527 Exchange-Corr. energy = -62.736883178065 Nuclear repulsion energy = 160.563447292004 Numeric. integr. density = 48.999999939301 Total iterative time = 2.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914948D+01 MO Center= 2.3D+00, 2.8D-02, 2.7D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.653771 3 S s 84 0.410650 3 S s Vector 2 Occ=1.000000D+00 E=-8.914948D+01 MO Center= -2.3D+00, 2.8D-02, 2.7D-02, r^2= 3.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.653771 2 S s 47 0.410650 2 S s Vector 3 Occ=1.000000D+00 E=-8.228841D+00 MO Center= 1.8D+00, 2.8D-02, 2.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.557085 3 S s 86 0.494177 3 S s 85 -0.303343 3 S s 50 -0.191321 2 S s 49 -0.169747 2 S s 84 -0.113169 3 S s 48 0.104199 2 S s 47 0.038874 2 S s 88 0.025609 3 S s Vector 4 Occ=1.000000D+00 E=-8.228839D+00 MO Center= -1.8D+00, 2.8D-02, 2.7D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.557116 2 S s 49 0.494181 2 S s 48 -0.303343 2 S s 87 0.191412 3 S s 86 0.169758 3 S s 47 -0.113169 2 S s 85 -0.104200 3 S s 84 -0.038874 3 S s 51 0.025661 2 S s Vector 5 Occ=1.000000D+00 E=-6.195856D+00 MO Center= 2.2D+00, 2.8D-02, 2.7D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.501086 3 S pz 94 0.482194 3 S py 92 -0.268343 3 S pz 91 0.258226 3 S py 58 0.091558 2 S pz 57 -0.088105 2 S py 55 0.049033 2 S pz 54 -0.047184 2 S py 102 -0.042098 3 S pz 101 0.040511 3 S py Vector 6 Occ=1.000000D+00 E=-6.195854D+00 MO Center= -2.2D+00, 2.8D-02, 2.7D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.501087 2 S pz 57 0.482195 2 S py 55 -0.268343 2 S pz 54 0.258226 2 S py 95 -0.091563 3 S pz 94 0.088111 3 S py 92 -0.049032 3 S pz 91 0.047184 3 S py 65 -0.042092 2 S pz 64 0.040505 2 S py Vector 7 Occ=1.000000D+00 E=-6.195848D+00 MO Center= 2.2D+00, 2.8D-02, 2.7D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.500673 3 S py 95 0.481797 3 S pz 91 0.268122 3 S py 92 0.258013 3 S pz 57 -0.091636 2 S py 58 -0.088181 2 S pz 54 -0.049075 2 S py 55 -0.047224 2 S pz 101 0.042063 3 S py 102 0.040477 3 S pz Vector 8 Occ=1.000000D+00 E=-6.195846D+00 MO Center= -2.2D+00, 2.8D-02, 2.7D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.500674 2 S py 58 0.481798 2 S pz 54 0.268122 2 S py 55 0.258013 2 S pz 94 0.091641 3 S py 95 0.088187 3 S pz 91 0.049074 3 S py 92 0.047224 3 S pz 64 0.042057 2 S py 65 0.040472 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182293D+00 MO Center= 4.7D-01, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.547552 3 S px 56 -0.446395 2 S px 90 0.293184 3 S px 53 -0.239032 2 S px 100 0.046488 3 S px 63 -0.038016 2 S px Vector 10 Occ=1.000000D+00 E=-6.182285D+00 MO Center= -4.7D-01, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.547649 2 S px 93 0.446514 3 S px 53 0.293175 2 S px 90 0.239022 3 S px 63 0.045930 2 S px 100 0.037332 3 S px Vector 11 Occ=1.000000D+00 E=-4.201212D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032325 1 Pt s 2 -0.902035 1 Pt s 4 0.308780 1 Pt s 1 0.305197 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451266D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489618 1 Pt px 7 0.457791 1 Pt px 13 0.122866 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.431008D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355335 1 Pt py 12 0.341961 1 Pt pz 8 0.331134 1 Pt py 9 0.318671 1 Pt pz 14 0.086131 1 Pt py 15 0.082890 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430889D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355326 1 Pt pz 11 -0.341953 1 Pt py 9 0.331130 1 Pt pz 8 -0.318667 1 Pt py 15 0.086142 1 Pt pz 14 -0.082900 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767792D-01 MO Center= 1.6D-04, 2.4D-02, 2.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509677 2 S s 88 0.509712 3 S s 50 -0.256877 2 S s 87 -0.256894 3 S s 52 0.199954 2 S s 89 0.199966 3 S s 49 -0.156122 2 S s 86 -0.156133 3 S s 3 -0.119999 1 Pt s 25 0.091838 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.613895D-01 MO Center= -1.2D-04, 2.7D-02, 2.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530277 2 S s 88 -0.530244 3 S s 50 -0.265785 2 S s 87 0.265768 3 S s 52 0.198603 2 S s 89 -0.198589 3 S s 49 -0.161683 2 S s 86 0.161672 3 S s 48 0.075075 2 S s 85 -0.075070 3 S s Vector 17 Occ=1.000000D+00 E=-6.366039D-01 MO Center= 2.7D-05, 1.4D-02, 1.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.367069 1 Pt dxx 66 0.308331 2 S px 103 -0.308334 3 S px 25 0.243959 1 Pt dxx 3 -0.223484 1 Pt s 22 -0.197837 1 Pt dyy 24 -0.197848 1 Pt dzz 63 0.153434 2 S px 100 -0.153435 3 S px 51 -0.147507 2 S s Vector 18 Occ=1.000000D+00 E=-6.036860D-01 MO Center= 3.2D-05, 5.7D-03, 5.5D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.567982 1 Pt dxy 21 0.546604 1 Pt dxz 26 0.296406 1 Pt dxy 27 0.285250 1 Pt dxz 67 -0.219595 2 S py 104 0.219598 3 S py 68 -0.211329 2 S pz 105 0.211333 3 S pz 64 -0.106148 2 S py 101 0.106150 3 S py Vector 19 Occ=1.000000D+00 E=-6.035667D-01 MO Center= 3.6D-05, 7.0D-03, 6.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.567444 1 Pt dxz 20 0.546086 1 Pt dxy 27 -0.296227 1 Pt dxz 26 0.285078 1 Pt dxy 68 0.220527 2 S pz 105 -0.220531 3 S pz 67 -0.212227 2 S py 104 0.212230 3 S py 65 0.106600 2 S pz 102 -0.106602 3 S pz Vector 20 Occ=1.000000D+00 E=-5.577126D-01 MO Center= 1.7D-05, 3.3D-02, 3.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.324740 2 S pz 105 -0.324740 3 S pz 67 0.312532 2 S py 104 0.312532 3 S py 65 -0.156526 2 S pz 102 -0.156526 3 S pz 64 0.150642 2 S py 101 0.150642 3 S py 71 -0.127083 2 S pz 108 -0.127084 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576527D-01 MO Center= 2.6D-05, 3.1D-02, 3.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325294 2 S py 104 0.325295 3 S py 68 0.313065 2 S pz 105 0.313067 3 S pz 64 0.156818 2 S py 101 0.156818 3 S py 65 0.150923 2 S pz 102 0.150923 3 S pz 70 0.127213 2 S py 107 0.127214 3 S py Vector 22 Occ=1.000000D+00 E=-5.413259D-01 MO Center= 2.3D-05, -1.9D-02, -1.8D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.604076 1 Pt dyy 24 -0.604076 1 Pt dzz 28 0.296661 1 Pt dyy 30 -0.296661 1 Pt dzz 34 0.099642 1 Pt dyy 36 -0.099642 1 Pt dzz 23 -0.046345 1 Pt dyz 68 0.025465 2 S pz 105 0.025478 3 S pz Vector 23 Occ=1.000000D+00 E=-5.372086D-01 MO Center= 1.9D-05, 3.2D-02, 3.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.442499 2 S px 103 0.442499 3 S px 63 0.208336 2 S px 100 0.208336 3 S px 69 0.164819 2 S px 106 0.164818 3 S px 16 -0.156366 1 Pt px 10 0.149399 1 Pt px 56 -0.143908 2 S px 93 -0.143908 3 S px Vector 24 Occ=1.000000D+00 E=-4.933422D-01 MO Center= -8.5D-06, 9.6D-03, 9.3D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.654835 1 Pt dxz 20 0.630168 1 Pt dxy 27 -0.322438 1 Pt dxz 26 0.310292 1 Pt dxy 68 -0.249700 2 S pz 105 0.249695 3 S pz 67 0.240294 2 S py 104 -0.240289 3 S py 65 -0.122644 2 S pz 102 0.122641 3 S pz Vector 25 Occ=1.000000D+00 E=-4.932616D-01 MO Center= -1.0D-05, -3.5D-04, -3.4D-04, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.654208 1 Pt dxy 21 0.629564 1 Pt dxz 26 0.322211 1 Pt dxy 27 0.310073 1 Pt dxz 67 0.248493 2 S py 104 -0.248486 3 S py 68 0.239132 2 S pz 105 -0.239125 3 S pz 64 0.122071 2 S py 101 -0.122067 3 S py Vector 26 Occ=1.000000D+00 E=-4.884566D-01 MO Center= 7.0D-06, -1.0D-02, -1.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500624 1 Pt s 19 -0.501332 1 Pt dxx 3 -0.392738 1 Pt s 25 -0.248538 1 Pt dxx 22 0.235165 1 Pt dyy 24 0.235264 1 Pt dzz 2 0.230634 1 Pt s 6 0.201338 1 Pt s 28 0.138310 1 Pt dyy 30 0.138358 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.155459D-01 MO Center= 1.8D-05, -1.3D-02, -1.3D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170574 1 Pt dyz 29 0.599492 1 Pt dyz 35 0.265278 1 Pt dyz 82 0.026638 2 S dyz 119 0.026638 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.245520D-01 MO Center= 2.1D-05, -4.2D-02, -4.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.123745 1 Pt s 5 0.696943 1 Pt s 3 -0.354950 1 Pt s 19 0.334997 1 Pt dxx 69 -0.333795 2 S px 106 0.333795 3 S px 66 -0.314658 2 S px 103 0.314657 3 S px 52 -0.241711 2 S s 89 -0.241712 3 S s Vector 29 Occ=0.000000D+00 E=-1.803919D-01 MO Center= 1.8D-05, -1.1D-02, -1.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743347 1 Pt pz 17 0.715308 1 Pt py 15 -0.232092 1 Pt pz 14 0.223337 1 Pt py 12 0.198366 1 Pt pz 11 -0.190884 1 Pt py 80 -0.117947 2 S dxz 117 0.117947 3 S dxz 71 0.113641 2 S pz 79 0.113498 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.802136D-01 MO Center= 1.8D-05, 4.7D-02, 4.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.742371 1 Pt py 18 0.714369 1 Pt pz 14 0.231113 1 Pt py 15 0.222395 1 Pt pz 6 0.208519 1 Pt s 11 -0.197692 1 Pt py 12 -0.190235 1 Pt pz 79 0.116903 2 S dxy 116 -0.116904 3 S dxy 70 -0.113882 2 S py Vector 31 Occ=0.000000D+00 E=-1.205667D-01 MO Center= 8.2D-05, -7.9D-03, -7.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.498202 2 S s 96 -1.498250 3 S s 16 0.527015 1 Pt px 69 0.308783 2 S px 106 0.308799 3 S px 51 -0.297692 2 S s 88 0.297696 3 S s 52 -0.266200 2 S s 89 0.266206 3 S s 50 0.099514 2 S s Vector 32 Occ=0.000000D+00 E=-1.116954D-01 MO Center= -4.5D-05, 1.6D-02, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.484926 2 S s 96 1.484886 3 S s 31 -0.735800 1 Pt dxx 4 -0.644875 1 Pt s 34 -0.485941 1 Pt dyy 36 -0.485938 1 Pt dzz 69 0.482410 2 S px 106 -0.482401 3 S px 6 -0.406844 1 Pt s 3 0.398678 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.095262D-02 MO Center= 1.2D-04, -1.8D-02, -1.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.814353 2 S py 98 0.814375 3 S py 62 0.783219 2 S pz 99 0.783240 3 S pz 17 -0.594751 1 Pt py 18 -0.572014 1 Pt pz 6 -0.392554 1 Pt s 70 -0.198497 2 S py 107 -0.198504 3 S py 60 0.192270 2 S px Vector 34 Occ=0.000000D+00 E=-7.088056D-02 MO Center= 1.1D-04, 4.4D-02, 4.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.822635 2 S pz 99 -0.822659 3 S pz 61 0.791197 2 S py 98 0.791221 3 S py 18 0.597886 1 Pt pz 17 -0.575035 1 Pt py 71 0.201318 2 S pz 108 0.201325 3 S pz 70 -0.193626 2 S py 107 -0.193632 3 S py Vector 35 Occ=0.000000D+00 E=-6.430758D-02 MO Center= 6.3D-05, 1.2D-01, 1.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.389724 1 Pt s 60 -1.374329 2 S px 97 1.374355 3 S px 59 -0.430790 2 S s 96 -0.430815 3 S s 69 0.400728 2 S px 106 -0.400728 3 S px 52 0.313111 2 S s 89 0.313114 3 S s 66 0.151717 2 S px Vector 36 Occ=0.000000D+00 E=-6.238700D-02 MO Center= -3.8D-05, 4.7D-02, 4.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.792313 2 S py 98 -0.792294 3 S py 62 0.761738 2 S pz 99 -0.761720 3 S pz 70 -0.225889 2 S py 107 0.225884 3 S py 71 -0.217171 2 S pz 108 0.217166 3 S pz 67 -0.114013 2 S py 104 0.114012 3 S py Vector 37 Occ=0.000000D+00 E=-6.234475D-02 MO Center= -7.3D-05, 2.8D-02, 2.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.793386 2 S pz 99 0.793358 3 S pz 61 0.762770 2 S py 98 -0.762744 3 S py 71 0.227031 2 S pz 108 -0.227023 3 S pz 70 -0.218271 2 S py 107 0.218263 3 S py 68 0.114246 2 S pz 105 -0.114244 3 S pz Vector 38 Occ=0.000000D+00 E=-5.344812D-02 MO Center= -7.8D-05, 6.9D-02, 6.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983821 2 S s 96 -1.983797 3 S s 16 1.819249 1 Pt px 60 1.738409 2 S px 97 1.738366 3 S px 52 0.222827 2 S s 89 -0.222841 3 S s 78 -0.203740 2 S dxx 115 0.203740 3 S dxx 69 0.189089 2 S px Vector 39 Occ=0.000000D+00 E= 2.325680D-02 MO Center= 8.9D-06, -9.0D-02, -8.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.624039 1 Pt px 59 4.208723 2 S s 96 -4.208691 3 S s 69 1.714662 2 S px 106 1.714650 3 S px 52 1.410049 2 S s 89 -1.410024 3 S s 60 0.663629 2 S px 97 0.663622 3 S px 78 -0.255498 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.088566D-02 MO Center= 2.5D-05, -1.7D-04, -1.6D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.791042 1 Pt dyy 36 -0.791040 1 Pt dzz 81 0.274209 2 S dyy 83 -0.274210 2 S dzz 118 0.274213 3 S dyy 120 -0.274213 3 S dzz 28 -0.262914 1 Pt dyy 30 0.262915 1 Pt dzz 22 -0.206282 1 Pt dyy 24 0.206282 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.741451D-02 MO Center= 2.7D-05, 8.9D-04, 8.5D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543926 1 Pt dyz 82 0.574810 2 S dyz 119 0.574818 3 S dyz 29 -0.557449 1 Pt dyz 23 -0.437776 1 Pt dyz 76 0.136878 2 S dyz 113 0.136880 3 S dyz 6 -0.068539 1 Pt s 34 0.040398 1 Pt dyy Vector 42 Occ=0.000000D+00 E= 4.672436D-02 MO Center= 1.1D-05, -6.3D-02, -6.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.411618 1 Pt s 59 -5.950333 2 S s 96 -5.950275 3 S s 4 -3.390828 1 Pt s 60 -3.187370 2 S px 97 3.187354 3 S px 34 -3.050006 1 Pt dyy 36 -3.050217 1 Pt dzz 31 -2.711163 1 Pt dxx 25 -1.723463 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.886446D-02 MO Center= 2.7D-05, 6.9D-03, 6.7D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347532 1 Pt dxz 32 1.296806 1 Pt dxy 71 -0.478350 2 S pz 108 0.478351 3 S pz 70 0.460344 2 S py 107 -0.460344 3 S py 27 0.397113 1 Pt dxz 80 0.391666 2 S dxz 117 0.391672 3 S dxz 26 -0.382164 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.932600D-02 MO Center= 3.2D-05, 4.8D-02, 4.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.346082 1 Pt dxy 33 1.295411 1 Pt dxz 16 0.877564 1 Pt px 59 0.570771 2 S s 96 -0.571243 3 S s 70 0.475132 2 S py 107 -0.475131 3 S py 71 0.457245 2 S pz 108 -0.457245 3 S pz 26 -0.394909 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.137590D-01 MO Center= 3.8D-05, 2.9D-02, 2.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.542901 2 S dyy 83 -0.542901 2 S dzz 118 -0.542907 3 S dyy 120 0.542907 3 S dzz 75 0.124712 2 S dyy 77 -0.124712 2 S dzz 112 -0.124713 3 S dyy 114 0.124713 3 S dzz 40 -0.064654 1 Pt fxyy 42 0.064654 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.138256D-01 MO Center= 3.5D-05, 2.9D-02, 2.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.085884 2 S dyz 119 -1.085893 3 S dyz 76 0.249459 2 S dyz 113 -0.249461 3 S dyz 41 -0.125031 1 Pt fxyz 79 0.035727 2 S dxy 116 0.035730 3 S dxy 80 0.034384 2 S dxz 117 0.034387 3 S dxz Vector 47 Occ=0.000000D+00 E= 1.142809D-01 MO Center= 1.3D-04, 2.5D-02, 2.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.395467 1 Pt s 52 -3.273319 2 S s 89 -3.273355 3 S s 69 -2.611707 2 S px 106 2.611756 3 S px 60 1.986528 2 S px 97 -1.986637 3 S px 6 -1.522111 1 Pt s 4 -1.466096 1 Pt s 31 1.423202 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271840D-01 MO Center= -9.1D-05, 1.6D-02, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.675204 2 S s 96 -2.675156 3 S s 16 2.419642 1 Pt px 60 2.326465 2 S px 97 2.326379 3 S px 69 -1.164678 2 S px 106 -1.164567 3 S px 52 -0.814674 2 S s 89 0.814526 3 S s 13 -0.775493 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.314930D-01 MO Center= 4.8D-05, 2.8D-02, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.269431 2 S pz 108 -1.269448 3 S pz 70 1.222532 2 S py 107 1.222552 3 S py 62 0.865822 2 S pz 99 0.865836 3 S pz 61 -0.833835 2 S py 98 -0.833853 3 S py 68 0.423821 2 S pz 105 0.423827 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315130D-01 MO Center= 4.6D-05, 1.1D-01, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.263144 2 S py 107 1.263159 3 S py 71 1.216490 2 S pz 108 1.216504 3 S pz 61 -0.865141 2 S py 98 -0.865153 3 S py 62 -0.833184 2 S pz 99 -0.833196 3 S pz 67 -0.421232 2 S py 104 -0.421237 3 S py Vector 51 Occ=0.000000D+00 E= 1.572369D-01 MO Center= -1.4D-05, 2.7D-02, 2.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.457605 2 S pz 108 1.457594 3 S pz 70 1.403244 2 S py 107 -1.403233 3 S py 62 1.150815 2 S pz 99 -1.150801 3 S pz 61 -1.107895 2 S py 98 1.107882 3 S py 68 0.459176 2 S pz 105 -0.459172 3 S pz Vector 52 Occ=0.000000D+00 E= 1.573147D-01 MO Center= -2.5D-05, 5.0D-02, 4.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.455928 2 S py 107 -1.455909 3 S py 71 1.401631 2 S pz 108 -1.401614 3 S pz 61 -1.148626 2 S py 98 1.148616 3 S py 62 -1.105790 2 S pz 99 1.105781 3 S pz 67 -0.458541 2 S py 104 0.458533 3 S py Vector 53 Occ=0.000000D+00 E= 1.643278D-01 MO Center= 7.9D-05, 4.5D-02, 4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.077741 1 Pt s 4 -3.702923 1 Pt s 31 -3.121024 1 Pt dxx 28 -1.773817 1 Pt dyy 30 -1.772886 1 Pt dzz 34 -1.709276 1 Pt dyy 36 -1.712196 1 Pt dzz 69 1.649698 2 S px 106 -1.649733 3 S px 25 -1.599231 1 Pt dxx Vector 54 Occ=0.000000D+00 E= 1.689242D-01 MO Center= 8.7D-06, -7.0D-02, -6.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.735621 1 Pt pz 17 0.707920 1 Pt py 80 0.649053 2 S dxz 117 -0.649052 3 S dxz 79 -0.624612 2 S dxy 116 0.624611 3 S dxy 15 0.441852 1 Pt pz 14 -0.425213 1 Pt py 71 0.370438 2 S pz 108 0.370415 3 S pz Vector 55 Occ=0.000000D+00 E= 1.701015D-01 MO Center= 1.5D-05, -6.5D-02, -6.2D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.939552 1 Pt s 4 -1.846303 1 Pt s 31 -1.279024 1 Pt dxx 6 1.053871 1 Pt s 52 -0.979999 2 S s 89 -0.979992 3 S s 34 -0.943535 1 Pt dyy 36 -0.933180 1 Pt dzz 28 -0.876320 1 Pt dyy 30 -0.879501 1 Pt dzz Vector 56 Occ=0.000000D+00 E= 1.764228D-01 MO Center= -9.9D-06, 1.1D-01, 1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.626999 1 Pt dyy 36 -0.627010 1 Pt dzz 81 -0.449743 2 S dyy 83 0.449747 2 S dzz 118 -0.449734 3 S dyy 120 0.449738 3 S dzz 18 -0.245523 1 Pt pz 17 0.236293 1 Pt py 80 0.225946 2 S dxz 117 -0.225946 3 S dxz Vector 57 Occ=0.000000D+00 E= 1.789918D-01 MO Center= -9.6D-06, 8.8D-02, 8.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.324265 1 Pt dyz 82 -0.905076 2 S dyz 119 -0.905059 3 S dyz 29 -0.391022 1 Pt dyz 23 -0.265106 1 Pt dyz 5 0.245952 1 Pt s 76 -0.214279 2 S dyz 113 -0.214275 3 S dyz 6 0.204076 1 Pt s 17 0.188199 1 Pt py Vector 58 Occ=0.000000D+00 E= 1.829266D-01 MO Center= -2.9D-05, 6.0D-02, 5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.503687 1 Pt px 59 2.000357 2 S s 96 -2.000322 3 S s 69 1.950069 2 S px 106 1.950030 3 S px 52 -0.880410 2 S s 89 0.880410 3 S s 78 0.559320 2 S dxx 115 -0.559310 3 S dxx 66 -0.530886 2 S px Vector 59 Occ=0.000000D+00 E= 3.463458D-01 MO Center= 2.0D-04, -9.4D-02, -9.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.877951 1 Pt px 52 7.695021 2 S s 89 -7.695978 3 S s 59 3.574482 2 S s 96 -3.572991 3 S s 69 2.785246 2 S px 106 2.785522 3 S px 51 -2.067805 2 S s 88 2.068114 3 S s 81 -1.299647 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.484410D-01 MO Center= -1.7D-04, -4.6D-02, -4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.423180 1 Pt s 5 8.987318 1 Pt s 4 -8.027360 1 Pt s 34 -6.153308 1 Pt dyy 36 -6.153370 1 Pt dzz 59 -5.341230 2 S s 96 -5.342232 3 S s 31 -4.994168 1 Pt dxx 25 -3.851654 1 Pt dxx 52 3.704068 2 S s Vector 61 Occ=0.000000D+00 E= 3.762834D-01 MO Center= 3.0D-05, -5.4D-03, -5.2D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.019856 1 Pt pz 14 1.943893 1 Pt py 12 0.843083 1 Pt pz 11 -0.811376 1 Pt py 18 0.733249 1 Pt pz 17 -0.705673 1 Pt py 62 -0.473488 2 S pz 99 -0.473501 3 S pz 39 0.461182 1 Pt fxxz 61 0.455680 2 S py Vector 62 Occ=0.000000D+00 E= 3.768724D-01 MO Center= 2.1D-05, -5.9D-02, -5.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.886517 1 Pt s 5 2.506267 1 Pt s 4 -1.976691 1 Pt s 14 -1.968393 1 Pt py 15 -1.894369 1 Pt pz 34 -1.429831 1 Pt dyy 36 -1.429670 1 Pt dzz 59 -1.191715 2 S s 96 -1.191600 3 S s 31 -1.045445 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.012017D-01 MO Center= -5.9D-07, 3.7D-04, 3.6D-04, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.152837 1 Pt dxz 32 2.071779 1 Pt dxy 71 -0.946162 2 S pz 108 0.946148 3 S pz 70 0.910538 2 S py 107 -0.910523 3 S py 80 -0.812471 2 S dxz 117 -0.812461 3 S dxz 79 0.781880 2 S dxy 116 0.781870 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.025057D-01 MO Center= 6.8D-06, 6.8D-02, 6.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.157919 1 Pt dxy 33 2.076669 1 Pt dxz 16 1.503377 1 Pt px 52 1.186630 2 S s 89 -1.186975 3 S s 70 0.930081 2 S py 107 -0.930069 3 S py 71 0.895062 2 S pz 108 -0.895050 3 S pz 79 0.805080 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.207112D-01 MO Center= 1.7D-05, 5.2D-02, 5.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.862415 1 Pt s 4 -3.715735 1 Pt s 31 -2.965007 1 Pt dxx 6 2.874865 1 Pt s 28 -1.688483 1 Pt dyy 30 -1.688472 1 Pt dzz 34 -1.399705 1 Pt dyy 36 -1.399765 1 Pt dzz 25 -1.238844 1 Pt dxx 69 -0.803228 2 S px Vector 66 Occ=0.000000D+00 E= 5.444400D-01 MO Center= 3.3D-05, -1.7D-02, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.926516 2 S s 89 -8.926509 3 S s 31 8.610829 1 Pt dxx 6 -3.792931 1 Pt s 69 -3.252650 2 S px 106 3.252659 3 S px 5 3.047777 1 Pt s 60 1.630565 2 S px 97 -1.630580 3 S px 51 1.587548 2 S s Vector 67 Occ=0.000000D+00 E= 7.124280D-01 MO Center= 5.8D-06, -3.5D-03, -3.4D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.543995 1 Pt px 52 3.082939 2 S s 89 -3.082879 3 S s 69 1.582644 2 S px 106 1.582621 3 S px 10 -1.348635 1 Pt px 16 1.168258 1 Pt px 51 -1.043348 2 S s 88 1.043339 3 S s 37 -0.833134 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.238480D-01 MO Center= 1.5D-05, -1.2D-02, -1.2D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.853872 1 Pt s 4 -23.263749 1 Pt s 6 14.523585 1 Pt s 25 -12.284067 1 Pt dxx 28 -11.907570 1 Pt dyy 30 -11.907566 1 Pt dzz 31 -9.317739 1 Pt dxx 34 -8.285505 1 Pt dyy 36 -8.285515 1 Pt dzz 3 4.516476 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107266D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442852 1 Pt dyy 30 -1.442852 1 Pt dzz 22 -0.948725 1 Pt dyy 24 0.948725 1 Pt dzz 34 -0.689827 1 Pt dyy 36 0.689827 1 Pt dzz 29 -0.110698 1 Pt dyz 23 0.072788 1 Pt dyz 35 0.052925 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.126871D+00 MO Center= 1.5D-05, -1.1D-02, -1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873299 1 Pt dyz 23 -1.914389 1 Pt dyz 35 -1.364423 1 Pt dyz 28 0.061383 1 Pt dyy 30 -0.048839 1 Pt dzz 22 -0.037518 1 Pt dyy 24 0.035919 1 Pt dzz 82 0.034463 2 S dyz 119 0.034463 3 S dyz 36 0.031020 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.129671D+00 MO Center= 5.1D-05, -2.0D-02, -1.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.868653 2 S s 89 -5.868801 3 S s 16 3.593709 1 Pt px 81 -1.865034 2 S dyy 83 -1.865031 2 S dzz 118 1.865088 3 S dyy 120 1.865084 3 S dzz 78 -1.705161 2 S dxx 115 1.705207 3 S dxx 69 1.256485 2 S px Vector 72 Occ=0.000000D+00 E= 1.143846D+00 MO Center= 2.8D-05, 1.6D-03, 1.5D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.120771 1 Pt dxz 26 2.040913 1 Pt dxy 21 1.331565 1 Pt dxz 33 1.308614 1 Pt dxz 20 -1.281425 1 Pt dxy 32 -1.259338 1 Pt dxy 68 0.254277 2 S pz 105 -0.254289 3 S pz 67 -0.244702 2 S py 104 0.244713 3 S py Vector 73 Occ=0.000000D+00 E= 1.144817D+00 MO Center= 2.4D-05, 3.7D-02, 3.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.071514 1 Pt dxy 27 1.993512 1 Pt dxz 20 -1.296746 1 Pt dxy 32 -1.294567 1 Pt dxy 52 -1.257080 2 S s 89 1.257063 3 S s 21 -1.247917 1 Pt dxz 33 -1.245821 1 Pt dxz 16 -0.981633 1 Pt px 59 -0.365793 2 S s Vector 74 Occ=0.000000D+00 E= 1.165121D+00 MO Center= 6.1D-07, 3.6D-02, 3.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.517821 1 Pt fxxy 39 1.460677 1 Pt fxxz 5 -1.336702 1 Pt s 6 -1.094160 1 Pt s 4 0.980793 1 Pt s 52 -0.903055 2 S s 89 -0.902906 3 S s 31 0.661256 1 Pt dxx 28 0.451602 1 Pt dyy 30 0.453689 1 Pt dzz Vector 75 Occ=0.000000D+00 E= 1.165335D+00 MO Center= 1.4D-06, -2.6D-04, -2.5D-04, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.525829 1 Pt fxxz 38 1.468384 1 Pt fxxy 43 -0.406830 1 Pt fyyy 46 0.408346 1 Pt fzzz 68 -0.403947 2 S pz 105 -0.403940 3 S pz 65 0.386986 2 S pz 67 0.388739 2 S py 102 0.386979 3 S pz 104 0.388732 3 S py Vector 76 Occ=0.000000D+00 E= 1.173570D+00 MO Center= 1.6D-05, -2.3D-02, -2.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.923400 1 Pt fxyy 42 -1.923400 1 Pt fxzz 41 -0.147567 1 Pt fxyz 27 0.124206 1 Pt dxz 26 -0.119536 1 Pt dxy 33 -0.096781 1 Pt dxz 32 0.093143 1 Pt dxy 21 -0.074020 1 Pt dxz 20 0.071237 1 Pt dxy 75 0.058328 2 S dyy Vector 77 Occ=0.000000D+00 E= 1.192221D+00 MO Center= 1.5D-05, -1.9D-02, -1.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.848588 1 Pt fxyz 76 0.119785 2 S dyz 113 -0.119784 3 S dyz 26 -0.087844 1 Pt dxy 27 -0.084541 1 Pt dxz 42 -0.076084 1 Pt fxzz 32 0.074001 1 Pt dxy 33 0.071219 1 Pt dxz 40 0.071552 1 Pt fxyy 20 0.051117 1 Pt dxy Vector 78 Occ=0.000000D+00 E= 1.207086D+00 MO Center= 2.0D-05, 5.7D-03, 5.5D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.070756 1 Pt s 6 2.935724 1 Pt s 4 -2.171798 1 Pt s 44 1.722324 1 Pt fyyz 52 1.710703 2 S s 89 1.710783 3 S s 45 1.538140 1 Pt fyzz 25 -1.196759 1 Pt dxx 31 -1.086454 1 Pt dxx 34 -1.068452 1 Pt dyy Vector 79 Occ=0.000000D+00 E= 1.207254D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778085 1 Pt fyzz 44 -1.589276 1 Pt fyyz 43 -0.550016 1 Pt fyyy 46 0.485409 1 Pt fzzz 39 0.258740 1 Pt fxxz 38 -0.248995 1 Pt fxxy 68 0.081074 2 S pz 105 0.081074 3 S pz 67 -0.078021 2 S py 104 -0.078021 3 S py Vector 80 Occ=0.000000D+00 E= 1.210433D+00 MO Center= -2.2D-05, -5.3D-02, -5.1D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.088112 1 Pt s 6 11.714205 1 Pt s 4 -8.531352 1 Pt s 52 6.632509 2 S s 89 6.632322 3 S s 25 -4.776754 1 Pt dxx 34 -4.238514 1 Pt dyy 36 -4.238635 1 Pt dzz 31 -4.166581 1 Pt dxx 28 -3.760081 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320562D+00 MO Center= 3.5D-05, 2.5D-02, 2.4D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712892 2 S s 89 -5.712966 3 S s 16 2.012751 1 Pt px 78 -1.910935 2 S dxx 115 1.910952 3 S dxx 81 -1.896858 2 S dyy 83 -1.896851 2 S dzz 118 1.896874 3 S dyy 120 1.896868 3 S dzz 50 -0.771603 2 S s Vector 82 Occ=0.000000D+00 E= 1.416127D+00 MO Center= 1.6D-04, 2.6D-02, 2.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993339 2 S pz 105 0.993404 3 S pz 67 0.955995 2 S py 104 -0.956057 3 S py 65 0.881125 2 S pz 102 -0.881182 3 S pz 64 -0.847999 2 S py 101 0.848054 3 S py 71 0.841836 2 S pz 108 -0.841882 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416291D+00 MO Center= 1.7D-04, 2.2D-02, 2.1D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.992746 2 S py 104 -0.992812 3 S py 68 0.955424 2 S pz 105 -0.955488 3 S pz 64 -0.880523 2 S py 101 0.880582 3 S py 65 -0.847420 2 S pz 102 0.847476 3 S pz 70 -0.841131 2 S py 107 0.841177 3 S py Vector 84 Occ=0.000000D+00 E= 1.436024D+00 MO Center= -1.3D-04, 2.8D-02, 2.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.924949 2 S py 104 -0.924878 3 S py 68 -0.890118 2 S pz 105 -0.890050 3 S pz 38 0.844626 1 Pt fxxy 64 0.818916 2 S py 101 0.818853 3 S py 39 0.812820 1 Pt fxxz 65 0.788078 2 S pz 102 0.788017 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436196D+00 MO Center= -1.3D-04, 2.2D-02, 2.1D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924309 2 S pz 105 0.924240 3 S pz 67 -0.889503 2 S py 104 -0.889436 3 S py 39 -0.846850 1 Pt fxxz 38 0.814961 1 Pt fxxy 65 -0.818348 2 S pz 102 -0.818287 3 S pz 64 0.787532 2 S py 101 0.787473 3 S py Vector 86 Occ=0.000000D+00 E= 1.528794D+00 MO Center= 4.0D-06, -2.8D-03, -2.7D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.486260 1 Pt s 4 -11.363048 1 Pt s 31 -8.054293 1 Pt dxx 6 7.811767 1 Pt s 52 6.802739 2 S s 89 6.802691 3 S s 28 -6.361416 1 Pt dyy 30 -6.361423 1 Pt dzz 25 -3.866370 1 Pt dxx 34 -3.615983 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.724970D+00 MO Center= 6.7D-05, 1.7D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.996027 2 S s 89 -2.996078 3 S s 16 1.461896 1 Pt px 69 1.412739 2 S px 106 1.412768 3 S px 66 -1.278690 2 S px 103 -1.278727 3 S px 81 -1.021933 2 S dyy 83 -1.021965 2 S dzz 118 1.021953 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807408D+00 MO Center= -3.1D-05, 2.1D-02, 2.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.649388 1 Pt s 4 -5.480792 1 Pt s 28 -3.703104 1 Pt dyy 30 -3.703154 1 Pt dzz 6 3.060812 1 Pt s 34 -1.908709 1 Pt dyy 36 -1.908706 1 Pt dzz 31 -1.834820 1 Pt dxx 25 -1.701021 1 Pt dxx 52 1.554408 2 S s Vector 89 Occ=0.000000D+00 E= 1.817128D+00 MO Center= 2.7D-04, 2.8D-02, 2.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674135 2 S dyy 77 -0.674135 2 S dzz 112 -0.674210 3 S dyy 114 0.674210 3 S dzz 81 -0.423213 2 S dyy 83 0.423213 2 S dzz 118 0.423261 3 S dyy 120 -0.423261 3 S dzz 40 -0.193600 1 Pt fxyy 42 0.193600 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817237D+00 MO Center= 2.7D-04, 2.8D-02, 2.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.347994 2 S dyz 113 -1.348145 3 S dyz 82 -0.846373 2 S dyz 119 0.846470 3 S dyz 41 -0.396745 1 Pt fxyz 73 0.030271 2 S dxy 110 0.030274 3 S dxy 74 0.029134 2 S dxz 111 0.029136 3 S dxz 77 -0.026384 2 S dzz Vector 91 Occ=0.000000D+00 E= 1.829805D+00 MO Center= -2.4D-04, 2.7D-02, 2.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677350 2 S dyy 77 -0.677350 2 S dzz 112 0.677276 3 S dyy 114 -0.677276 3 S dzz 81 -0.436296 2 S dyy 83 0.436296 2 S dzz 118 -0.436249 3 S dyy 120 0.436250 3 S dzz 34 0.121617 1 Pt dyy 36 -0.121617 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829809D+00 MO Center= -2.4D-04, 2.7D-02, 2.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354684 2 S dyz 113 1.354534 3 S dyz 82 -0.872607 2 S dyz 119 -0.872513 3 S dyz 35 0.243846 1 Pt dyz 29 -0.120212 1 Pt dyz 23 0.040348 1 Pt dyz 5 -0.026119 1 Pt s 75 0.025902 2 S dyy 77 -0.025835 2 S dzz Vector 93 Occ=0.000000D+00 E= 1.933581D+00 MO Center= 8.0D-05, 2.4D-02, 2.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941647 2 S dxz 111 0.941676 3 S dxz 73 0.906189 2 S dxy 110 -0.906216 3 S dxy 39 -0.781843 1 Pt fxxz 38 0.752402 1 Pt fxxy 80 0.675398 2 S dxz 117 -0.675421 3 S dxz 79 -0.649965 2 S dxy 116 0.649987 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.934535D+00 MO Center= 7.9D-05, 2.4D-02, 2.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.939468 2 S dxy 110 -0.939496 3 S dxy 74 0.904091 2 S dxz 111 -0.904118 3 S dxz 38 0.776663 1 Pt fxxy 39 0.747417 1 Pt fxxz 5 0.696098 1 Pt s 79 -0.675262 2 S dxy 116 0.675284 3 S dxy 80 -0.649834 2 S dxz Vector 95 Occ=0.000000D+00 E= 1.998522D+00 MO Center= -4.3D-05, 2.6D-02, 2.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990508 2 S dxz 111 -0.990482 3 S dxz 73 0.953216 2 S dxy 110 0.953191 3 S dxy 80 0.828578 2 S dxz 117 0.828558 3 S dxz 79 -0.797382 2 S dxy 116 -0.797363 3 S dxy 33 0.627533 1 Pt dxz 32 -0.603907 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998721D+00 MO Center= -4.4D-05, 2.6D-02, 2.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.989803 2 S dxy 110 0.989776 3 S dxy 74 0.952537 2 S dxz 111 0.952512 3 S dxz 79 -0.828249 2 S dxy 116 -0.828230 3 S dxy 80 -0.797066 2 S dxz 117 -0.797047 3 S dxz 32 -0.631116 1 Pt dxy 33 -0.607355 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190309D+00 MO Center= 1.5D-05, -1.0D-02, -9.6D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.275817 1 Pt pz 14 3.153231 1 Pt py 44 1.985604 1 Pt fyyz 46 1.970558 1 Pt fzzz 45 -1.913104 1 Pt fyzz 43 -1.896215 1 Pt fyyy 39 1.771529 1 Pt fxxz 38 -1.705237 1 Pt fxxy 12 0.663600 1 Pt pz 11 -0.638767 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190386D+00 MO Center= 1.8D-05, -1.5D-02, -1.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.271310 1 Pt py 15 3.148895 1 Pt pz 45 -1.982332 1 Pt fyzz 43 -1.967616 1 Pt fyyy 44 -1.909916 1 Pt fyyz 46 -1.893398 1 Pt fzzz 38 -1.772478 1 Pt fxxy 39 -1.706150 1 Pt fxxz 11 -0.662512 1 Pt py 12 -0.637720 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203711D+00 MO Center= 2.5D-05, 2.1D-02, 2.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926569 1 Pt px 13 1.422476 1 Pt px 52 1.326845 2 S s 89 -1.326864 3 S s 59 1.050943 2 S s 96 -1.050929 3 S s 51 -0.801045 2 S s 78 0.798738 2 S dxx 88 0.801043 3 S s 115 -0.798735 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352125D+00 MO Center= 2.3D-06, 6.8D-03, 6.6D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.493472 1 Pt s 4 -4.565855 1 Pt s 28 -3.358340 1 Pt dyy 30 -3.358388 1 Pt dzz 52 -2.471459 2 S s 89 -2.471443 3 S s 6 1.736591 1 Pt s 66 -1.724308 2 S px 103 1.724287 3 S px 34 -1.485648 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506722D+00 MO Center= 2.9D-05, -8.9D-03, -8.5D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.133185 1 Pt px 40 -3.986055 1 Pt fxyy 42 -3.986142 1 Pt fxzz 37 -2.961051 1 Pt fxxx 10 -1.800416 1 Pt px 16 -0.810236 1 Pt px 66 0.662277 2 S px 103 0.662293 3 S px 78 0.646271 2 S dxx 115 -0.646287 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547168D+00 MO Center= 6.6D-06, -1.4D-03, -1.3D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.898024 1 Pt s 25 -6.321841 1 Pt dxx 28 -5.567549 1 Pt dyy 30 -5.567530 1 Pt dzz 3 -4.510692 1 Pt s 31 -3.292374 1 Pt dxx 6 2.203064 1 Pt s 34 -2.177915 1 Pt dyy 36 -2.177917 1 Pt dzz 52 1.186515 2 S s Vector 103 Occ=0.000000D+00 E= 3.569427D+00 MO Center= 1.9D-04, 2.6D-02, 2.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.015088 1 Pt s 6 5.948741 1 Pt s 51 5.529393 2 S s 88 5.529787 3 S s 52 5.316355 2 S s 89 5.316768 3 S s 4 -4.484885 1 Pt s 28 -2.743661 1 Pt dyy 30 -2.743669 1 Pt dzz 31 -2.620896 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585342D+00 MO Center= -1.5D-04, 2.5D-02, 2.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.760579 2 S s 89 -5.760185 3 S s 51 5.410205 2 S s 88 -5.409804 3 S s 81 -2.602774 2 S dyy 83 -2.602762 2 S dzz 118 2.602594 3 S dyy 120 2.602581 3 S dzz 78 -2.491521 2 S dxx 115 2.491336 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196121D+01 MO Center= 2.3D-04, 2.7D-02, 2.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646611 2 S s 88 3.646939 3 S s 5 2.663659 1 Pt s 6 2.467590 1 Pt s 52 2.409202 2 S s 89 2.409433 3 S s 49 -2.251604 2 S s 86 -2.251808 3 S s 4 -1.856745 1 Pt s 72 -1.687679 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197896D+01 MO Center= -1.9D-04, 2.7D-02, 2.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627367 2 S s 88 -3.627038 3 S s 52 2.582576 2 S s 89 -2.582355 3 S s 49 -2.252869 2 S s 86 2.252665 3 S s 72 -1.708166 2 S dxx 109 1.708013 3 S dxx 75 -1.698850 2 S dyy 77 -1.698852 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314660D+01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.032107 1 Pt s 3 -13.985523 1 Pt s 19 -11.333206 1 Pt dxx 22 -11.375518 1 Pt dyy 24 -11.375519 1 Pt dzz 2 -6.332344 1 Pt s 1 2.405055 1 Pt s 5 1.784978 1 Pt s 25 -0.841003 1 Pt dxx 6 -0.808897 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698270D+01 MO Center= 4.4D-04, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700406 2 S pz 95 -0.700535 3 S pz 57 0.673996 2 S py 94 0.674120 3 S py 55 0.617139 2 S pz 92 0.617253 3 S pz 54 -0.593868 2 S py 91 -0.593978 3 S py 65 0.478970 2 S pz 102 0.479058 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698275D+01 MO Center= 4.4D-04, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700036 2 S py 94 0.700165 3 S py 58 0.673640 2 S pz 95 0.673764 3 S pz 54 -0.616812 2 S py 91 -0.616925 3 S py 55 -0.593553 2 S pz 92 -0.593662 3 S pz 64 -0.478725 2 S py 101 -0.478813 3 S py Vector 110 Occ=0.000000D+00 E= 1.699212D+01 MO Center= -4.1D-04, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701072 2 S pz 95 0.700943 3 S pz 57 0.674658 2 S py 94 -0.674534 3 S py 55 0.617308 2 S pz 92 -0.617195 3 S pz 54 -0.594051 2 S py 91 0.593941 3 S py 65 0.481365 2 S pz 102 -0.481277 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699222D+01 MO Center= -4.1D-04, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700947 2 S py 94 -0.700818 3 S py 58 0.674538 2 S pz 95 -0.674414 3 S pz 54 -0.617195 2 S py 91 0.617081 3 S py 55 -0.593941 2 S pz 92 0.593832 3 S pz 64 -0.481296 2 S py 101 0.481208 3 S py Vector 112 Occ=0.000000D+00 E= 1.714337D+01 MO Center= 4.7D-05, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984216 2 S px 93 0.984229 3 S px 53 -0.857779 2 S px 90 -0.857790 3 S px 63 -0.721209 2 S px 100 -0.721219 3 S px 66 0.504650 2 S px 103 0.504659 3 S px 13 0.395742 1 Pt px 69 -0.274179 2 S px Vector 113 Occ=0.000000D+00 E= 1.735330D+01 MO Center= -1.2D-05, 2.6D-02, 2.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.001089 2 S px 93 -1.001077 3 S px 31 -0.902582 1 Pt dxx 52 0.868388 2 S s 89 0.868386 3 S s 53 -0.859423 2 S px 90 0.859412 3 S px 63 -0.805086 2 S px 100 0.805076 3 S px 66 0.769067 2 S px Vector 114 Occ=0.000000D+00 E= 4.932309D+01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100984 1 Pt pz 11 2.984484 1 Pt py 9 2.351687 1 Pt pz 8 -2.263337 1 Pt py 44 2.014940 1 Pt fyyz 46 2.014941 1 Pt fzzz 39 2.001311 1 Pt fxxz 43 -1.939242 1 Pt fyyy 45 -1.939242 1 Pt fyzz 38 -1.926124 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932482D+01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100737 1 Pt py 12 2.984247 1 Pt pz 8 -2.351703 1 Pt py 9 -2.263353 1 Pt pz 43 -2.015418 1 Pt fyyy 45 -2.015404 1 Pt fyzz 38 -2.001518 1 Pt fxxy 44 -1.939686 1 Pt fyyz 46 -1.939702 1 Pt fzzz 39 -1.926324 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027071D+01 MO Center= 1.6D-05, -1.2D-02, -1.1D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121029 1 Pt px 13 3.338602 1 Pt px 7 -3.274282 1 Pt px 40 -3.156894 1 Pt fxyy 42 -3.156902 1 Pt fxzz 37 -3.049088 1 Pt fxxx 16 -0.441397 1 Pt px 59 -0.344619 2 S s 96 0.344616 3 S s 52 0.238185 2 S s Vector 117 Occ=0.000000D+00 E= 7.954124D+01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390031 1 Pt s 2 -9.888128 1 Pt s 19 -9.581344 1 Pt dxx 22 -9.593630 1 Pt dyy 24 -9.593630 1 Pt dzz 3 -9.029949 1 Pt s 1 4.699736 1 Pt s 5 -1.057349 1 Pt s 6 -0.704515 1 Pt s 31 0.329082 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942237D+02 MO Center= 2.8D-04, 2.8D-02, 2.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378146 2 S s 85 1.378305 3 S s 49 -1.226848 2 S s 86 -1.226989 3 S s 47 -1.098458 2 S s 84 -1.098584 3 S s 51 0.832314 2 S s 88 0.832410 3 S s 5 0.611098 1 Pt s 50 0.610477 2 S s Vector 119 Occ=0.000000D+00 E= 1.942409D+02 MO Center= -2.5D-04, 2.8D-02, 2.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378458 2 S s 85 -1.378299 3 S s 49 -1.227839 2 S s 86 1.227697 3 S s 47 -1.098617 2 S s 84 1.098490 3 S s 51 0.827553 2 S s 88 -0.827457 3 S s 50 0.607914 2 S s 87 -0.607844 3 S s Vector 120 Occ=0.000000D+00 E= 2.981046D+02 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.692675 1 Pt s 2 -4.558466 1 Pt s 19 -3.884706 1 Pt dxx 22 -3.888919 1 Pt dyy 24 -3.888919 1 Pt dzz 3 -3.531432 1 Pt s 1 3.417780 1 Pt s 5 -0.514411 1 Pt s 6 -0.285628 1 Pt s 28 0.152564 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913767D+01 MO Center= 2.3D+00, 2.8D-02, 2.7D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.653742 3 S s 84 0.410694 3 S s Vector 2 Occ=1.000000D+00 E=-8.913767D+01 MO Center= -2.3D+00, 2.8D-02, 2.7D-02, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.653742 2 S s 47 0.410694 2 S s Vector 3 Occ=1.000000D+00 E=-8.218169D+00 MO Center= 1.6D+00, 2.8D-02, 2.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.545801 3 S s 86 0.480982 3 S s 85 -0.295945 3 S s 50 -0.227054 2 S s 49 -0.200119 2 S s 48 0.123134 2 S s 84 -0.110424 3 S s 47 0.045945 2 S s Vector 4 Occ=1.000000D+00 E=-8.218167D+00 MO Center= -1.6D+00, 2.8D-02, 2.7D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.545841 2 S s 49 0.480987 2 S s 48 -0.295945 2 S s 87 0.227149 3 S s 86 0.200130 3 S s 85 -0.123136 3 S s 47 -0.110424 2 S s 84 -0.045945 3 S s Vector 5 Occ=1.000000D+00 E=-6.175647D+00 MO Center= 4.3D-01, 2.8D-02, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.544644 3 S px 56 -0.450885 2 S px 90 0.291245 3 S px 53 -0.241120 2 S px 100 0.046184 3 S px 63 -0.038348 2 S px Vector 6 Occ=1.000000D+00 E=-6.175638D+00 MO Center= -4.3D-01, 2.8D-02, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.544748 2 S px 93 0.451011 3 S px 53 0.291237 2 S px 90 0.241110 3 S px 63 0.045594 2 S px 100 0.037634 3 S px Vector 7 Occ=1.000000D+00 E=-6.174131D+00 MO Center= 2.1D+00, 2.8D-02, 2.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.497352 3 S py 95 0.478781 3 S pz 91 0.265202 3 S py 92 0.255300 3 S pz 57 -0.112425 2 S py 58 -0.108230 2 S pz 54 -0.059950 2 S py 55 -0.057713 2 S pz 101 0.041420 3 S py 102 0.039874 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174130D+00 MO Center= 2.1D+00, 2.8D-02, 2.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.497395 3 S pz 94 0.478826 3 S py 92 -0.265225 3 S pz 91 0.255323 3 S py 58 0.113227 2 S pz 57 -0.108988 2 S py 55 0.060378 2 S pz 54 -0.058117 2 S py 102 -0.041424 3 S pz 101 0.039877 3 S py Vector 9 Occ=1.000000D+00 E=-6.174129D+00 MO Center= -2.1D+00, 2.8D-02, 2.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.497354 2 S py 58 0.478781 2 S pz 54 0.265203 2 S py 55 0.255299 2 S pz 94 0.112426 3 S py 95 0.108240 3 S pz 91 0.059946 3 S py 92 0.057715 3 S pz 64 0.041413 2 S py 65 0.039866 2 S pz Vector 10 Occ=1.000000D+00 E=-6.174128D+00 MO Center= -2.1D+00, 2.8D-02, 2.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.497398 2 S pz 57 0.478827 2 S py 55 -0.265225 2 S pz 54 0.255323 2 S py 95 -0.113230 3 S pz 94 0.108999 3 S py 92 -0.060375 3 S pz 91 0.058119 3 S py 65 -0.041416 2 S pz 64 0.039870 2 S py Vector 11 Occ=1.000000D+00 E=-4.217866D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031020 1 Pt s 2 -0.899754 1 Pt s 1 0.304431 1 Pt s 4 0.304894 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466658D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355305 1 Pt py 12 0.341936 1 Pt pz 8 0.330613 1 Pt py 9 0.318173 1 Pt pz 14 0.083652 1 Pt py 15 0.080505 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466413D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355302 1 Pt pz 11 -0.341933 1 Pt py 9 0.330617 1 Pt pz 8 -0.318177 1 Pt py 15 0.083678 1 Pt pz 14 -0.080529 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.442042D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489060 1 Pt px 7 0.457656 1 Pt px 13 0.124060 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986792D-01 MO Center= 8.9D-05, 2.1D-02, 2.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460398 2 S s 88 0.460415 3 S s 50 -0.238251 2 S s 87 -0.238260 3 S s 52 0.210847 2 S s 89 0.210854 3 S s 49 -0.152659 2 S s 86 -0.152665 3 S s 3 -0.148725 1 Pt s 25 0.125870 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.752309D-01 MO Center= -5.2D-05, 2.7D-02, 2.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492840 2 S s 88 -0.492825 3 S s 50 -0.253413 2 S s 87 0.253405 3 S s 52 0.216776 2 S s 89 -0.216769 3 S s 49 -0.162516 2 S s 86 0.162511 3 S s 10 0.082837 1 Pt px 48 0.074624 2 S s Vector 17 Occ=1.000000D+00 E=-6.177427D-01 MO Center= 2.4D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415879 1 Pt dxx 25 0.295173 1 Pt dxx 66 0.276175 2 S px 103 -0.276177 3 S px 22 -0.217062 1 Pt dyy 24 -0.217009 1 Pt dzz 51 -0.170582 2 S s 88 -0.170581 3 S s 3 -0.157964 1 Pt s 63 0.142956 2 S px Vector 18 Occ=1.000000D+00 E=-5.752610D-01 MO Center= 2.0D-05, -1.0D-02, -9.7D-03, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228070 1 Pt dyz 29 0.591848 1 Pt dyz 35 0.174419 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.656098D-01 MO Center= 8.7D-06, -2.0D-03, -1.9D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.755416 1 Pt dxy 21 0.726980 1 Pt dxz 26 0.399685 1 Pt dxy 27 0.384640 1 Pt dxz 32 0.142144 1 Pt dxy 33 0.136793 1 Pt dxz 67 -0.105107 2 S py 104 0.105106 3 S py 68 -0.101151 2 S pz 105 0.101150 3 S pz Vector 20 Occ=1.000000D+00 E=-5.653530D-01 MO Center= 1.6D-05, -5.7D-03, -5.5D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756313 1 Pt dxz 20 0.727844 1 Pt dxy 27 -0.400169 1 Pt dxz 26 0.385106 1 Pt dxy 33 -0.142396 1 Pt dxz 32 0.137036 1 Pt dxy 68 0.106051 2 S pz 105 -0.106051 3 S pz 67 -0.102059 2 S py 104 0.102059 3 S py Vector 21 Occ=1.000000D+00 E=-5.459880D-01 MO Center= 1.5D-05, -9.4D-03, -9.1D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606401 1 Pt dyy 24 -0.606401 1 Pt dzz 28 0.298215 1 Pt dyy 30 -0.298215 1 Pt dzz 34 0.097819 1 Pt dyy 36 -0.097819 1 Pt dzz 23 -0.046524 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.104511D-01 MO Center= 8.5D-05, 1.8D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.427414 2 S px 103 0.427425 3 S px 63 0.207519 2 S px 100 0.207524 3 S px 69 0.181906 2 S px 106 0.181910 3 S px 10 0.170295 1 Pt px 56 -0.142000 2 S px 93 -0.142004 3 S px 16 -0.134775 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.042313D-01 MO Center= -5.7D-05, 4.3D-03, 4.2D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459056 1 Pt s 5 -0.461114 1 Pt s 19 0.454867 1 Pt dxx 2 -0.262452 1 Pt s 22 -0.206917 1 Pt dyy 24 -0.207040 1 Pt dzz 25 0.187238 1 Pt dxx 6 -0.182983 1 Pt s 28 -0.157737 1 Pt dyy 30 -0.157790 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103149D-01 MO Center= 6.4D-05, 1.3D-02, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291217 2 S py 104 0.291224 3 S py 68 0.280259 2 S pz 105 0.280266 3 S pz 70 0.172403 2 S py 107 0.172407 3 S py 71 0.165915 2 S pz 108 0.165919 3 S pz 64 0.139581 2 S py 101 0.139584 3 S py Vector 25 Occ=0.000000D+00 E=-4.103063D-01 MO Center= 6.1D-05, 2.2D-02, 2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291481 2 S pz 105 -0.291487 3 S pz 67 0.280513 2 S py 104 0.280519 3 S py 71 -0.172857 2 S pz 108 -0.172861 3 S pz 70 0.166353 2 S py 107 0.166356 3 S py 65 -0.139655 2 S pz 102 -0.139658 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672652D-01 MO Center= -2.5D-05, 2.2D-02, 2.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413729 1 Pt dxy 21 0.398154 1 Pt dxz 67 0.287027 2 S py 104 -0.287021 3 S py 68 0.276222 2 S pz 105 -0.276216 3 S pz 26 0.192891 1 Pt dxy 27 0.185629 1 Pt dxz 70 0.184980 2 S py 107 -0.184976 3 S py Vector 27 Occ=0.000000D+00 E=-3.672302D-01 MO Center= -2.3D-05, 2.3D-02, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413698 1 Pt dxz 20 0.398123 1 Pt dxy 68 -0.287393 2 S pz 105 0.287388 3 S pz 67 0.276574 2 S py 104 -0.276568 3 S py 27 -0.192825 1 Pt dxz 26 0.185566 1 Pt dxy 71 -0.185212 2 S pz 108 0.185209 3 S pz Vector 28 Occ=0.000000D+00 E=-2.084721D-01 MO Center= 2.1D-05, -5.8D-02, -5.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.331868 1 Pt s 5 0.741874 1 Pt s 19 0.354843 1 Pt dxx 69 -0.353923 2 S px 106 0.353922 3 S px 66 -0.312464 2 S px 103 0.312464 3 S px 3 -0.309913 1 Pt s 52 -0.302921 2 S s 89 -0.302923 3 S s Vector 29 Occ=0.000000D+00 E=-1.751883D-01 MO Center= 1.6D-05, -1.1D-02, -1.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.765085 1 Pt pz 17 0.736262 1 Pt py 15 -0.240843 1 Pt pz 14 0.231770 1 Pt py 12 0.200767 1 Pt pz 11 -0.193203 1 Pt py 71 0.162018 2 S pz 108 0.162017 3 S pz 70 -0.155914 2 S py 107 -0.155914 3 S py Vector 30 Occ=0.000000D+00 E=-1.749989D-01 MO Center= 1.7D-05, 6.3D-02, 6.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.763261 1 Pt py 18 0.734507 1 Pt pz 6 0.250227 1 Pt s 14 0.239605 1 Pt py 15 0.230579 1 Pt pz 11 -0.199807 1 Pt py 12 -0.192279 1 Pt pz 70 -0.161650 2 S py 107 -0.161649 3 S py 71 -0.155560 2 S pz Vector 31 Occ=0.000000D+00 E=-1.142514D-01 MO Center= 7.6D-05, -7.0D-03, -6.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.478852 2 S s 96 -1.478896 3 S s 16 0.475313 1 Pt px 52 -0.376785 2 S s 89 0.376794 3 S s 69 0.311741 2 S px 106 0.311755 3 S px 51 -0.243656 2 S s 88 0.243658 3 S s 50 0.093760 2 S s Vector 32 Occ=0.000000D+00 E=-1.062146D-01 MO Center= -3.7D-05, 1.4D-02, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.449702 2 S s 96 1.449667 3 S s 4 -0.769125 1 Pt s 31 -0.758506 1 Pt dxx 34 -0.556206 1 Pt dyy 36 -0.556206 1 Pt dzz 69 0.463720 2 S px 106 -0.463711 3 S px 3 0.440025 1 Pt s 28 -0.439214 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.653589D-02 MO Center= 1.3D-04, -1.2D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.822830 2 S py 98 0.822850 3 S py 62 0.799419 2 S pz 99 0.799437 3 S pz 6 -0.600408 1 Pt s 17 -0.568175 1 Pt py 18 -0.551969 1 Pt pz 60 0.421789 2 S px 97 -0.421888 3 S px 70 -0.249267 2 S py Vector 34 Occ=0.000000D+00 E=-6.635267D-02 MO Center= 8.5D-05, 4.4D-02, 4.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.862882 2 S pz 99 -0.862902 3 S pz 61 0.837596 2 S py 98 0.837615 3 S py 18 0.591432 1 Pt pz 17 -0.574140 1 Pt py 71 0.261977 2 S pz 108 0.261984 3 S pz 70 -0.254291 2 S py 107 -0.254298 3 S py Vector 35 Occ=0.000000D+00 E=-6.437397D-02 MO Center= 1.5D-05, 2.2D-01, 2.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.320805 2 S px 97 1.320803 3 S px 6 1.214430 1 Pt s 69 0.431230 2 S px 106 -0.431237 3 S px 59 -0.329383 2 S s 96 -0.329368 3 S s 52 0.278999 2 S s 89 0.279012 3 S s 61 0.257175 2 S py Vector 36 Occ=0.000000D+00 E=-5.566724D-02 MO Center= -1.4D-05, 2.5D-02, 2.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.846543 2 S py 98 -0.846531 3 S py 62 0.823450 2 S pz 99 -0.823439 3 S pz 70 -0.313274 2 S py 107 0.313270 3 S py 71 -0.304754 2 S pz 108 0.304750 3 S pz 60 -0.216097 2 S px 97 -0.216130 3 S px Vector 37 Occ=0.000000D+00 E=-5.552325D-02 MO Center= -4.9D-05, 2.8D-02, 2.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.852805 2 S pz 99 0.852784 3 S pz 61 0.829395 2 S py 98 -0.829374 3 S py 71 0.317481 2 S pz 108 -0.317474 3 S pz 70 -0.308740 2 S py 107 0.308732 3 S py 68 0.114637 2 S pz 105 -0.114636 3 S pz Vector 38 Occ=0.000000D+00 E=-4.916608D-02 MO Center= -6.2D-05, 8.7D-02, 8.3D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.910000 2 S s 96 -1.909982 3 S s 60 1.767152 2 S px 97 1.767120 3 S px 16 1.571051 1 Pt px 78 -0.154105 2 S dxx 115 0.154106 3 S dxx 66 -0.145828 2 S px 103 -0.145825 3 S px 61 0.101803 2 S py Vector 39 Occ=0.000000D+00 E= 3.105597D-02 MO Center= 7.6D-06, -8.5D-02, -8.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.204950 1 Pt px 59 4.657813 2 S s 96 -4.657757 3 S s 69 1.783657 2 S px 106 1.783645 3 S px 52 1.512892 2 S s 89 -1.512867 3 S s 60 0.923722 2 S px 97 0.923703 3 S px 78 -0.214476 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.683237D-02 MO Center= 1.7D-05, -7.7D-03, -7.4D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.836863 1 Pt dyz 29 -0.569040 1 Pt dyz 23 -0.448654 1 Pt dyz 6 -0.336467 1 Pt s 82 0.313564 2 S dyz 119 0.313565 3 S dyz 59 0.099391 2 S s 96 0.099363 3 S s 34 0.084996 1 Pt dyy 76 0.074020 2 S dyz Vector 41 Occ=0.000000D+00 E= 4.847661D-02 MO Center= 1.6D-05, -5.1D-02, -4.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.535234 1 Pt s 59 -6.092108 2 S s 96 -6.092106 3 S s 60 -3.271708 2 S px 97 3.271703 3 S px 4 -3.230536 1 Pt s 34 -2.981647 1 Pt dyy 36 -2.982810 1 Pt dzz 31 -2.692761 1 Pt dxx 25 -1.637991 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.062701D-02 MO Center= 1.7D-05, -7.7D-03, -7.4D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917752 1 Pt dyy 36 -0.917758 1 Pt dzz 28 -0.295179 1 Pt dyy 30 0.295176 1 Pt dzz 22 -0.227322 1 Pt dyy 24 0.227322 1 Pt dzz 81 0.160194 2 S dyy 83 -0.160194 2 S dzz 118 0.160195 3 S dyy 120 -0.160195 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.405889D-02 MO Center= 2.4D-05, 3.8D-03, 3.7D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.490069 1 Pt dxz 32 1.433853 1 Pt dxy 71 -0.499130 2 S pz 108 0.499130 3 S pz 70 0.480298 2 S py 107 -0.480298 3 S py 27 0.422859 1 Pt dxz 26 -0.406906 1 Pt dxy 21 0.375582 1 Pt dxz 20 -0.361412 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.437193D-02 MO Center= 2.6D-05, 4.5D-02, 4.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.490557 1 Pt dxy 33 1.434324 1 Pt dxz 16 0.706120 1 Pt px 70 0.497765 2 S py 107 -0.497763 3 S py 59 0.478478 2 S s 71 0.478988 2 S pz 96 -0.478578 3 S s 108 -0.478988 3 S pz 26 -0.421405 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.232060D-01 MO Center= 1.0D-04, 3.8D-02, 3.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.053637 1 Pt s 52 -3.177357 2 S s 89 -3.177385 3 S s 69 -2.794562 2 S px 106 2.794612 3 S px 60 1.874523 2 S px 97 -1.874601 3 S px 31 1.571174 1 Pt dxx 4 -1.344685 1 Pt s 25 -0.877199 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399940D-01 MO Center= -6.3D-05, 2.1D-02, 2.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.249721 2 S px 97 2.249665 3 S px 59 1.859531 2 S s 96 -1.859506 3 S s 69 -1.671634 2 S px 106 -1.671556 3 S px 16 1.258672 1 Pt px 52 -0.925522 2 S s 89 0.925418 3 S s 13 -0.759472 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.531974D-01 MO Center= 5.3D-05, 2.5D-02, 2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.297619 2 S pz 108 -1.297640 3 S pz 70 1.237824 2 S py 107 1.237847 3 S py 62 0.803527 2 S pz 99 0.803544 3 S pz 61 -0.766478 2 S py 98 -0.766496 3 S py 68 0.474170 2 S pz 105 0.474178 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532492D-01 MO Center= 4.9D-05, 8.6D-02, 8.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.294241 2 S py 107 1.294261 3 S py 71 1.234544 2 S pz 108 1.234563 3 S pz 61 -0.804118 2 S py 98 -0.804135 3 S py 62 -0.767050 2 S pz 99 -0.767066 3 S pz 67 -0.472547 2 S py 104 -0.472555 3 S py Vector 49 Occ=0.000000D+00 E= 1.730596D-01 MO Center= 3.8D-05, 3.6D-02, 3.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.474389 1 Pt s 4 -4.642976 1 Pt s 31 -3.601387 1 Pt dxx 34 -2.308597 1 Pt dyy 36 -2.308537 1 Pt dzz 28 -2.211259 1 Pt dyy 30 -2.211267 1 Pt dzz 6 2.178304 1 Pt s 25 -2.061690 1 Pt dxx 69 1.601294 2 S px Vector 50 Occ=0.000000D+00 E= 1.769808D-01 MO Center= -2.0D-05, 3.0D-02, 2.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.479312 2 S pz 108 1.479292 3 S pz 70 1.385664 2 S py 107 -1.385645 3 S py 62 1.132733 2 S pz 99 -1.132719 3 S pz 61 -1.061042 2 S py 98 1.061029 3 S py 68 0.502849 2 S pz 105 -0.502842 3 S pz Vector 51 Occ=0.000000D+00 E= 1.770255D-01 MO Center= -1.4D-05, 5.0D-02, 4.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.477702 2 S py 107 -1.477685 3 S py 71 1.384067 2 S pz 108 -1.384052 3 S pz 61 -1.130978 2 S py 98 1.130958 3 S py 62 -1.059297 2 S pz 99 1.059278 3 S pz 67 -0.502313 2 S py 104 0.502310 3 S py Vector 52 Occ=0.000000D+00 E= 1.984146D-01 MO Center= -1.2D-05, 5.4D-02, 5.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.473902 1 Pt px 59 2.130341 2 S s 96 -2.130324 3 S s 69 1.613914 2 S px 106 1.613890 3 S px 52 -1.120769 2 S s 89 1.120765 3 S s 78 0.665394 2 S dxx 115 -0.665387 3 S dxx 13 -0.522876 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018220D-01 MO Center= 2.6D-05, 2.6D-02, 2.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.091622 2 S dyz 119 -1.091605 3 S dyz 76 0.238890 2 S dyz 113 -0.238887 3 S dyz 41 -0.157282 1 Pt fxyz 116 0.036204 3 S dxy 79 0.035843 2 S dxy 117 0.034843 3 S dxz 80 0.034494 2 S dxz 16 0.028186 1 Pt px Vector 54 Occ=0.000000D+00 E= 2.019484D-01 MO Center= 4.1D-05, 2.6D-02, 2.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.545858 2 S dyy 83 -0.545859 2 S dzz 118 -0.545857 3 S dyy 120 0.545858 3 S dzz 75 0.119490 2 S dyy 77 -0.119490 2 S dzz 112 -0.119490 3 S dyy 114 0.119490 3 S dzz 40 -0.076946 1 Pt fxyy 42 0.076946 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.022496D-01 MO Center= 6.1D-05, 6.3D-04, 5.9D-04, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.782223 1 Pt py 6 0.755980 1 Pt s 18 0.753598 1 Pt pz 79 -0.693028 2 S dxy 116 0.693011 3 S dxy 80 -0.667674 2 S dxz 117 0.667657 3 S dxz 14 -0.615370 1 Pt py 15 -0.592860 1 Pt pz 5 0.550581 1 Pt s Vector 56 Occ=0.000000D+00 E= 2.024272D-01 MO Center= 3.7D-05, 1.4D-02, 1.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.781291 1 Pt pz 17 0.752700 1 Pt py 80 0.699844 2 S dxz 117 -0.699832 3 S dxz 79 -0.674228 2 S dxy 116 0.674216 3 S dxy 15 0.619990 1 Pt pz 14 -0.597293 1 Pt py 12 -0.238625 1 Pt pz 11 0.229889 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.438940D-01 MO Center= -3.0D-05, 3.3D-02, 3.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.058379 2 S dyz 119 1.058354 3 S dyz 35 -0.899947 1 Pt dyz 76 0.238786 2 S dyz 113 0.238781 3 S dyz 29 0.221889 1 Pt dyz 23 0.155736 1 Pt dyz 79 0.052202 2 S dxy 116 -0.052202 3 S dxy 80 0.050239 2 S dxz Vector 58 Occ=0.000000D+00 E= 2.444804D-01 MO Center= -2.9D-05, 3.3D-02, 3.1D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.528179 2 S dyy 83 -0.528179 2 S dzz 118 0.528166 3 S dyy 120 -0.528167 3 S dzz 34 -0.457676 1 Pt dyy 36 0.457676 1 Pt dzz 75 0.119194 2 S dyy 77 -0.119194 2 S dzz 112 0.119191 3 S dyy 114 -0.119191 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.497173D-01 MO Center= 8.3D-05, -4.7D-02, -4.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.972783 1 Pt s 5 8.578410 1 Pt s 4 -7.707310 1 Pt s 34 -5.975054 1 Pt dyy 36 -5.975183 1 Pt dzz 59 -5.285722 2 S s 96 -5.285375 3 S s 31 -4.741837 1 Pt dxx 25 -3.702211 1 Pt dxx 52 3.679835 2 S s Vector 60 Occ=0.000000D+00 E= 3.575569D-01 MO Center= -5.9D-05, -7.7D-02, -7.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.812672 1 Pt px 52 7.751608 2 S s 89 -7.751125 3 S s 59 3.546362 2 S s 96 -3.546971 3 S s 69 2.723948 2 S px 106 2.723828 3 S px 51 -2.065360 2 S s 88 2.065218 3 S s 81 -1.330679 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.711880D-01 MO Center= 2.4D-05, -3.4D-03, -3.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.954644 1 Pt pz 14 1.880680 1 Pt py 12 0.818062 1 Pt pz 11 -0.787107 1 Pt py 18 0.689068 1 Pt pz 17 -0.662991 1 Pt py 39 0.477187 1 Pt fxxz 62 -0.475743 2 S pz 99 -0.475748 3 S pz 38 -0.459130 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.722459D-01 MO Center= 2.2D-05, -3.9D-02, -3.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.908430 1 Pt s 5 2.641640 1 Pt s 4 -2.234361 1 Pt s 14 -1.890102 1 Pt py 15 -1.818548 1 Pt pz 34 -1.686900 1 Pt dyy 36 -1.686581 1 Pt dzz 59 -1.471850 2 S s 96 -1.471539 3 S s 31 -1.296742 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.260937D-01 MO Center= 5.7D-06, 3.4D-03, 3.3D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.066006 1 Pt dxz 32 1.988154 1 Pt dxy 71 -0.913880 2 S pz 108 0.913872 3 S pz 70 0.879444 2 S py 107 -0.879436 3 S py 80 -0.841448 2 S dxz 117 -0.841442 3 S dxz 79 0.809740 2 S dxy 116 0.809734 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.270459D-01 MO Center= 6.2D-06, 5.2D-02, 5.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.075122 1 Pt dxy 33 1.996927 1 Pt dxz 16 1.199235 1 Pt px 52 0.935099 2 S s 89 -0.935468 3 S s 70 0.903155 2 S py 107 -0.903144 3 S py 71 0.869120 2 S pz 108 -0.869109 3 S pz 79 0.836871 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.427810D-01 MO Center= 1.8D-05, 2.8D-02, 2.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.604074 1 Pt s 4 -3.701315 1 Pt s 31 -3.519634 1 Pt dxx 6 2.886380 1 Pt s 28 -1.696055 1 Pt dyy 30 -1.696048 1 Pt dzz 34 -1.349607 1 Pt dyy 36 -1.349667 1 Pt dzz 25 -1.215792 1 Pt dxx 69 -0.541533 2 S px Vector 66 Occ=0.000000D+00 E= 5.558514D-01 MO Center= 3.4D-05, -1.0D-02, -9.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.994296 2 S s 89 -8.994289 3 S s 31 8.391697 1 Pt dxx 6 -3.741352 1 Pt s 5 3.585526 1 Pt s 69 -3.273376 2 S px 106 3.273385 3 S px 60 1.646426 2 S px 97 -1.646441 3 S px 51 1.623125 2 S s Vector 67 Occ=0.000000D+00 E= 7.258481D-01 MO Center= 5.9D-06, -2.5D-03, -2.4D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500424 1 Pt px 52 3.240471 2 S s 89 -3.240414 3 S s 69 1.620073 2 S px 106 1.620051 3 S px 10 -1.325323 1 Pt px 16 1.308016 1 Pt px 51 -1.077433 2 S s 88 1.077425 3 S s 37 -0.841728 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.268225D-01 MO Center= 1.4D-05, -1.3D-02, -1.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.294419 1 Pt s 4 -23.629516 1 Pt s 6 15.043645 1 Pt s 25 -12.436101 1 Pt dxx 28 -12.064583 1 Pt dyy 30 -12.064585 1 Pt dzz 31 -9.530164 1 Pt dxx 34 -8.459313 1 Pt dyy 36 -8.459318 1 Pt dzz 3 4.601478 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.088008D+00 MO Center= 1.6D-05, -9.8D-03, -9.4D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892726 1 Pt dyz 23 -1.889187 1 Pt dyz 35 -1.392117 1 Pt dyz 28 0.059040 1 Pt dyy 30 -0.051925 1 Pt dzz 82 0.039858 2 S dyz 119 0.039858 3 S dyz 22 -0.036799 1 Pt dyy 24 0.035670 1 Pt dzz 36 0.028747 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104708D+00 MO Center= 1.6D-05, -9.5D-03, -9.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443212 1 Pt dyy 30 -1.443212 1 Pt dzz 22 -0.948697 1 Pt dyy 24 0.948697 1 Pt dzz 34 -0.690621 1 Pt dyy 36 0.690621 1 Pt dzz 29 -0.110723 1 Pt dyz 23 0.072784 1 Pt dyz 35 0.052984 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140173D+00 MO Center= 5.0D-05, -3.1D-02, -3.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.330439 2 S s 89 -5.330571 3 S s 16 3.312591 1 Pt px 81 -1.705706 2 S dyy 83 -1.705715 2 S dzz 118 1.705754 3 S dyy 120 1.705764 3 S dzz 78 -1.543787 2 S dxx 115 1.543829 3 S dxx 69 1.160835 2 S px Vector 72 Occ=0.000000D+00 E= 1.147774D+00 MO Center= 2.7D-05, -3.2D-04, -3.0D-04, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.142895 1 Pt dxz 26 2.062169 1 Pt dxy 21 1.348238 1 Pt dxz 33 1.316690 1 Pt dxz 20 -1.297448 1 Pt dxy 32 -1.267088 1 Pt dxy 68 0.212599 2 S pz 105 -0.212608 3 S pz 65 -0.205748 2 S pz 102 0.205757 3 S pz Vector 73 Occ=0.000000D+00 E= 1.148687D+00 MO Center= 1.9D-05, 5.6D-02, 5.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.038636 1 Pt dxy 27 1.961832 1 Pt dxz 52 -1.616199 2 S s 89 1.616221 3 S s 20 -1.278109 1 Pt dxy 32 -1.271457 1 Pt dxy 21 -1.229957 1 Pt dxz 33 -1.223556 1 Pt dxz 16 -1.216244 1 Pt px 81 0.474592 2 S dyy Vector 74 Occ=0.000000D+00 E= 1.160508D+00 MO Center= 1.7D-05, -7.2D-03, -7.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.772715 1 Pt fyyz 45 1.602259 1 Pt fyzz 38 -0.631308 1 Pt fxxy 39 -0.607613 1 Pt fxxz 46 -0.386166 1 Pt fzzz 43 -0.321364 1 Pt fyyy 5 0.302283 1 Pt s 52 0.261135 2 S s 89 0.260718 3 S s 6 0.250913 1 Pt s Vector 75 Occ=0.000000D+00 E= 1.160613D+00 MO Center= 1.1D-05, -1.2D-02, -1.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.776043 1 Pt fyzz 44 -1.604877 1 Pt fyyz 39 0.621091 1 Pt fxxz 38 -0.597782 1 Pt fxxy 43 -0.390418 1 Pt fyyy 46 0.325502 1 Pt fzzz 65 -0.128551 2 S pz 68 0.128694 2 S pz 102 -0.128545 3 S pz 105 0.128689 3 S pz Vector 76 Occ=0.000000D+00 E= 1.166005D+00 MO Center= 9.5D-06, -3.0D-02, -2.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.839785 1 Pt fxyz 26 -0.195274 1 Pt dxy 27 -0.187932 1 Pt dxz 32 0.142175 1 Pt dxy 33 0.136830 1 Pt dxz 20 0.118577 1 Pt dxy 21 0.114119 1 Pt dxz 76 0.107641 2 S dyz 113 -0.107636 3 S dyz 42 -0.083129 1 Pt fxzz Vector 77 Occ=0.000000D+00 E= 1.175990D+00 MO Center= 8.1D-06, 1.8D-02, 1.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.446924 1 Pt fxxy 39 1.392475 1 Pt fxxz 5 -0.887613 1 Pt s 6 -0.769770 1 Pt s 52 -0.707675 2 S s 89 -0.707590 3 S s 4 0.682295 1 Pt s 46 -0.544523 1 Pt fzzz 43 -0.530482 1 Pt fyyy 31 0.506504 1 Pt dxx Vector 78 Occ=0.000000D+00 E= 1.176048D+00 MO Center= 7.3D-06, -3.5D-03, -3.4D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.457653 1 Pt fxxz 38 1.402799 1 Pt fxxy 43 -0.543576 1 Pt fyyy 46 0.530131 1 Pt fzzz 45 0.394380 1 Pt fyzz 68 -0.314519 2 S pz 105 -0.314515 3 S pz 65 0.312869 2 S pz 102 0.312864 3 S pz 44 -0.305701 1 Pt fyyz Vector 79 Occ=0.000000D+00 E= 1.182956D+00 MO Center= 1.6D-05, -2.1D-02, -2.0D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.924643 1 Pt fxyy 42 -1.924643 1 Pt fxzz 41 -0.147662 1 Pt fxyz 27 0.108995 1 Pt dxz 26 -0.104897 1 Pt dxy 33 -0.087482 1 Pt dxz 32 0.084193 1 Pt dxy 21 -0.064546 1 Pt dxz 20 0.062119 1 Pt dxy 75 0.055258 2 S dyy Vector 80 Occ=0.000000D+00 E= 1.227764D+00 MO Center= -1.4D-05, -2.5D-02, -2.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.346847 1 Pt s 5 10.743345 1 Pt s 4 -7.796270 1 Pt s 52 6.527917 2 S s 89 6.527771 3 S s 25 -4.458174 1 Pt dxx 34 -4.006056 1 Pt dyy 36 -4.006118 1 Pt dzz 31 -3.773949 1 Pt dxx 28 -3.331028 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.334141D+00 MO Center= 3.5D-05, 2.8D-02, 2.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.904708 2 S s 89 -5.904778 3 S s 16 2.120222 1 Pt px 78 -2.000135 2 S dxx 115 2.000152 3 S dxx 81 -1.968642 2 S dyy 83 -1.968632 2 S dzz 118 1.968658 3 S dyy 120 1.968648 3 S dzz 50 -0.809956 2 S s Vector 82 Occ=0.000000D+00 E= 1.464888D+00 MO Center= 2.3D-04, 2.6D-02, 2.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993600 2 S pz 105 0.993692 3 S pz 67 0.955530 2 S py 104 -0.955619 3 S py 65 0.891344 2 S pz 102 -0.891427 3 S pz 64 -0.857193 2 S py 101 0.857272 3 S py 71 0.821619 2 S pz 108 -0.821683 3 S pz Vector 83 Occ=0.000000D+00 E= 1.465008D+00 MO Center= 2.4D-04, 2.3D-02, 2.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993122 2 S py 104 -0.993221 3 S py 68 0.955070 2 S pz 105 -0.955164 3 S pz 64 -0.890827 2 S py 101 0.890915 3 S py 65 -0.856694 2 S pz 102 0.856779 3 S pz 70 -0.821070 2 S py 107 0.821138 3 S py Vector 84 Occ=0.000000D+00 E= 1.478221D+00 MO Center= -2.1D-04, 3.3D-02, 3.2D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.943309 2 S py 104 0.943205 3 S py 68 0.907939 2 S pz 105 0.907839 3 S pz 64 -0.845807 2 S py 101 -0.845714 3 S py 65 -0.814094 2 S pz 102 -0.814004 3 S pz 38 -0.723859 1 Pt fxxy 39 -0.696718 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478427D+00 MO Center= -1.9D-04, 2.3D-02, 2.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942834 2 S pz 105 -0.942738 3 S pz 67 0.907483 2 S py 104 0.907390 3 S py 65 0.845443 2 S pz 102 0.845356 3 S pz 64 -0.813743 2 S py 101 -0.813660 3 S py 39 0.726392 1 Pt fxxz 38 -0.699155 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.531389D+00 MO Center= 4.8D-06, -6.5D-03, -6.2D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.657613 1 Pt s 4 -11.494617 1 Pt s 31 -8.073206 1 Pt dxx 6 8.021193 1 Pt s 52 6.909279 2 S s 89 6.909230 3 S s 28 -6.415133 1 Pt dyy 30 -6.415141 1 Pt dzz 25 -3.910530 1 Pt dxx 34 -3.685588 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743095D+00 MO Center= 6.7D-05, 1.7D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.092101 2 S s 89 -3.092153 3 S s 16 1.499569 1 Pt px 69 1.412767 2 S px 106 1.412796 3 S px 66 -1.289241 2 S px 103 -1.289279 3 S px 81 -1.061745 2 S dyy 83 -1.061766 2 S dzz 118 1.061766 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825154D+00 MO Center= -3.0D-05, 2.1D-02, 2.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.761965 1 Pt s 4 -5.511424 1 Pt s 28 -3.732751 1 Pt dyy 30 -3.732807 1 Pt dzz 6 3.200339 1 Pt s 34 -1.954029 1 Pt dyy 36 -1.954020 1 Pt dzz 31 -1.832991 1 Pt dxx 25 -1.749800 1 Pt dxx 52 1.627610 2 S s Vector 89 Occ=0.000000D+00 E= 1.870986D+00 MO Center= 2.6D-04, 2.8D-02, 2.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.350943 2 S dyz 113 -1.351086 3 S dyz 82 -0.838512 2 S dyz 119 0.838603 3 S dyz 41 -0.357453 1 Pt fxyz 73 0.029812 2 S dxy 110 0.029816 3 S dxy 74 0.028691 2 S dxz 111 0.028694 3 S dxz 77 -0.026429 2 S dzz Vector 90 Occ=0.000000D+00 E= 1.871157D+00 MO Center= 2.6D-04, 2.8D-02, 2.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675362 2 S dyy 77 -0.675362 2 S dzz 112 -0.675434 3 S dyy 114 0.675434 3 S dzz 81 -0.419278 2 S dyy 83 0.419278 2 S dzz 118 0.419324 3 S dyy 120 -0.419324 3 S dzz 40 -0.182757 1 Pt fxyy 42 0.182757 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883648D+00 MO Center= -2.3D-04, 2.7D-02, 2.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356771 2 S dyz 113 1.356629 3 S dyz 82 -0.864355 2 S dyz 119 -0.864266 3 S dyz 35 0.234118 1 Pt dyz 29 -0.110273 1 Pt dyz 23 0.034929 1 Pt dyz 75 0.026329 2 S dyy 112 0.026326 3 S dyy 77 -0.025754 2 S dzz Vector 92 Occ=0.000000D+00 E= 1.883700D+00 MO Center= -2.3D-04, 2.7D-02, 2.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678382 2 S dyy 77 -0.678382 2 S dzz 112 0.678310 3 S dyy 114 -0.678310 3 S dzz 81 -0.432199 2 S dyy 83 0.432199 2 S dzz 118 -0.432155 3 S dyy 120 0.432154 3 S dzz 34 0.117181 1 Pt dyy 36 -0.117182 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959839D+00 MO Center= 7.7D-05, 2.4D-02, 2.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940470 2 S dxz 111 0.940497 3 S dxz 73 0.905045 2 S dxy 110 -0.905071 3 S dxy 39 -0.806344 1 Pt fxxz 38 0.775971 1 Pt fxxy 80 0.668171 2 S dxz 117 -0.668192 3 S dxz 79 -0.643002 2 S dxy 116 0.643023 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.960778D+00 MO Center= 7.8D-05, 2.4D-02, 2.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.938279 2 S dxy 110 -0.938306 3 S dxy 74 0.902936 2 S dxz 111 -0.902962 3 S dxz 38 0.801007 1 Pt fxxy 39 0.770835 1 Pt fxxz 79 -0.668046 2 S dxy 116 0.668068 3 S dxy 5 0.652581 1 Pt s 80 -0.642883 2 S dxz Vector 95 Occ=0.000000D+00 E= 2.025683D+00 MO Center= -4.0D-05, 2.6D-02, 2.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991391 2 S dxz 111 -0.991366 3 S dxz 73 0.954065 2 S dxy 110 0.954041 3 S dxy 80 0.824762 2 S dxz 117 0.824743 3 S dxz 79 -0.793709 2 S dxy 116 -0.793691 3 S dxy 33 0.617437 1 Pt dxz 32 -0.594190 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025841D+00 MO Center= -4.2D-05, 2.5D-02, 2.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990743 2 S dxy 110 0.990717 3 S dxy 74 0.953441 2 S dxz 111 0.953416 3 S dxz 79 -0.824487 2 S dxy 116 -0.824468 3 S dxy 80 -0.793445 2 S dxz 117 -0.793427 3 S dxz 32 -0.620813 1 Pt dxy 33 -0.597440 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173637D+00 MO Center= 1.5D-05, -9.7D-03, -9.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.278769 1 Pt pz 14 3.154038 1 Pt py 46 1.972442 1 Pt fzzz 44 1.958465 1 Pt fyyz 43 -1.897964 1 Pt fyyy 45 -1.882286 1 Pt fyzz 39 1.777147 1 Pt fxxz 38 -1.709540 1 Pt fxxy 12 0.666734 1 Pt pz 11 -0.641370 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.173690D+00 MO Center= 1.6D-05, -1.4D-02, -1.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.276539 1 Pt py 15 3.151890 1 Pt pz 43 -1.970814 1 Pt fyyy 45 -1.956342 1 Pt fyzz 46 -1.896417 1 Pt fzzz 44 -1.880183 1 Pt fyyz 38 -1.778459 1 Pt fxxy 39 -1.710803 1 Pt fxxz 11 -0.666207 1 Pt py 12 -0.640863 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.224095D+00 MO Center= 2.9D-05, 2.1D-02, 2.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.980790 1 Pt px 52 1.469814 2 S s 89 -1.469834 3 S s 13 1.351683 1 Pt px 59 1.059455 2 S s 96 -1.059444 3 S s 51 -0.739604 2 S s 88 0.739602 3 S s 78 0.735231 2 S dxx 115 -0.735230 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.367004D+00 MO Center= 2.8D-07, 6.1D-03, 5.9D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.751811 1 Pt s 4 -4.358011 1 Pt s 28 -3.443915 1 Pt dyy 30 -3.443961 1 Pt dzz 52 -2.539098 2 S s 89 -2.539079 3 S s 66 -1.684737 2 S px 103 1.684716 3 S px 6 1.634419 1 Pt s 25 -1.489307 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508747D+00 MO Center= 3.0D-05, -8.7D-03, -8.4D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.159228 1 Pt px 40 -3.991213 1 Pt fxyy 42 -3.991303 1 Pt fxzz 37 -2.964082 1 Pt fxxx 10 -1.809473 1 Pt px 16 -0.777201 1 Pt px 66 0.672507 2 S px 103 0.672528 3 S px 78 0.637680 2 S dxx 115 -0.637698 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.540817D+00 MO Center= 5.4D-06, -1.1D-03, -1.1D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.620887 1 Pt s 25 -6.327910 1 Pt dxx 28 -5.486632 1 Pt dyy 30 -5.486614 1 Pt dzz 3 -4.492308 1 Pt s 31 -3.360724 1 Pt dxx 6 2.222071 1 Pt s 34 -2.158893 1 Pt dyy 36 -2.158894 1 Pt dzz 52 1.321761 2 S s Vector 103 Occ=0.000000D+00 E= 3.604686D+00 MO Center= 1.9D-04, 2.6D-02, 2.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.944188 1 Pt s 6 5.901944 1 Pt s 51 5.536743 2 S s 88 5.537156 3 S s 52 5.255246 2 S s 89 5.255675 3 S s 4 -4.466749 1 Pt s 28 -2.715544 1 Pt dyy 30 -2.715552 1 Pt dzz 31 -2.577013 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619111D+00 MO Center= -1.6D-04, 2.5D-02, 2.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.710145 2 S s 89 -5.709738 3 S s 51 5.417773 2 S s 88 -5.417352 3 S s 81 -2.585903 2 S dyy 83 -2.585890 2 S dzz 118 2.585715 3 S dyy 120 2.585703 3 S dzz 78 -2.487745 2 S dxx 115 2.487551 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198979D+01 MO Center= 2.2D-04, 2.7D-02, 2.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649434 2 S s 88 3.649757 3 S s 5 2.663186 1 Pt s 6 2.465561 1 Pt s 52 2.405592 2 S s 89 2.405817 3 S s 49 -2.251069 2 S s 86 -2.251269 3 S s 4 -1.860945 1 Pt s 72 -1.687675 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200743D+01 MO Center= -1.9D-04, 2.7D-02, 2.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629929 2 S s 88 -3.629606 3 S s 52 2.579175 2 S s 89 -2.578959 3 S s 49 -2.252343 2 S s 86 2.252143 3 S s 72 -1.708090 2 S dxx 75 -1.700597 2 S dyy 77 -1.700599 2 S dzz 109 1.707940 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313646D+01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.030813 1 Pt s 3 -13.984713 1 Pt s 19 -11.334399 1 Pt dxx 22 -11.375441 1 Pt dyy 24 -11.375442 1 Pt dzz 2 -6.333239 1 Pt s 1 2.405414 1 Pt s 5 1.789645 1 Pt s 25 -0.841180 1 Pt dxx 6 -0.809061 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701118D+01 MO Center= 4.3D-04, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700329 2 S pz 95 -0.700455 3 S pz 57 0.673857 2 S py 94 0.673978 3 S py 55 0.617238 2 S pz 92 0.617349 3 S pz 54 -0.593907 2 S py 91 -0.594014 3 S py 65 0.479558 2 S pz 102 0.479644 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701122D+01 MO Center= 4.4D-04, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.699965 2 S py 94 0.700092 3 S py 58 0.673507 2 S pz 95 0.673629 3 S pz 54 -0.616916 2 S py 91 -0.617028 3 S py 55 -0.593597 2 S pz 92 -0.593704 3 S pz 64 -0.479318 2 S py 101 -0.479405 3 S py Vector 110 Occ=0.000000D+00 E= 1.702060D+01 MO Center= -4.0D-04, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700988 2 S pz 95 0.700862 3 S pz 57 0.674520 2 S py 94 -0.674399 3 S py 55 0.617402 2 S pz 92 -0.617291 3 S pz 54 -0.594090 2 S py 91 0.593983 3 S py 65 0.481950 2 S pz 102 -0.481864 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702068D+01 MO Center= -4.0D-04, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700899 2 S py 94 -0.700772 3 S py 58 0.674434 2 S pz 95 -0.674312 3 S pz 54 -0.617319 2 S py 91 0.617208 3 S py 55 -0.594010 2 S pz 92 0.593903 3 S pz 64 -0.481907 2 S py 101 0.481820 3 S py Vector 112 Occ=0.000000D+00 E= 1.715234D+01 MO Center= 4.7D-05, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984246 2 S px 93 0.984259 3 S px 53 -0.857838 2 S px 90 -0.857849 3 S px 63 -0.721597 2 S px 100 -0.721607 3 S px 66 0.504749 2 S px 103 0.504757 3 S px 13 0.395625 1 Pt px 69 -0.274102 2 S px Vector 113 Occ=0.000000D+00 E= 1.736224D+01 MO Center= -1.1D-05, 2.6D-02, 2.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.001079 2 S px 93 -1.001066 3 S px 31 -0.902144 1 Pt dxx 52 0.868075 2 S s 89 0.868074 3 S s 53 -0.859447 2 S px 90 0.859436 3 S px 63 -0.805442 2 S px 100 0.805432 3 S px 66 0.769140 2 S px Vector 114 Occ=0.000000D+00 E= 4.935436D+01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100979 1 Pt pz 11 2.984380 1 Pt py 9 2.351675 1 Pt pz 8 -2.263250 1 Pt py 44 2.015230 1 Pt fyyz 46 2.015189 1 Pt fzzz 39 2.001501 1 Pt fxxz 43 -1.939415 1 Pt fyyy 45 -1.939460 1 Pt fyzz 38 -1.926242 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935615D+01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100732 1 Pt py 12 2.984142 1 Pt pz 8 -2.351691 1 Pt py 9 -2.263266 1 Pt pz 43 -2.015667 1 Pt fyyy 45 -2.015695 1 Pt fyzz 38 -2.001708 1 Pt fxxy 44 -1.939906 1 Pt fyyz 46 -1.939875 1 Pt fzzz 39 -1.926442 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026984D+01 MO Center= 1.6D-05, -1.2D-02, -1.1D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121015 1 Pt px 13 3.338599 1 Pt px 7 -3.274295 1 Pt px 40 -3.156881 1 Pt fxyy 42 -3.156889 1 Pt fxzz 37 -3.049054 1 Pt fxxx 16 -0.441390 1 Pt px 59 -0.344627 2 S s 96 0.344623 3 S s 52 0.238227 2 S s Vector 117 Occ=0.000000D+00 E= 7.955797D+01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389216 1 Pt s 2 -9.888191 1 Pt s 19 -9.581102 1 Pt dxx 22 -9.593371 1 Pt dyy 24 -9.593371 1 Pt dzz 3 -9.029590 1 Pt s 1 4.699923 1 Pt s 5 -1.057454 1 Pt s 6 -0.704615 1 Pt s 31 0.329110 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942346D+02 MO Center= 2.8D-04, 2.8D-02, 2.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378159 2 S s 85 1.378316 3 S s 49 -1.226862 2 S s 86 -1.227003 3 S s 47 -1.098451 2 S s 84 -1.098577 3 S s 51 0.832372 2 S s 88 0.832467 3 S s 5 0.611097 1 Pt s 50 0.610494 2 S s Vector 119 Occ=0.000000D+00 E= 1.942518D+02 MO Center= -2.5D-04, 2.8D-02, 2.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378469 2 S s 85 -1.378311 3 S s 49 -1.227852 2 S s 86 1.227711 3 S s 47 -1.098609 2 S s 84 1.098483 3 S s 51 0.827609 2 S s 88 -0.827514 3 S s 50 0.607931 2 S s 87 -0.607861 3 S s Vector 120 Occ=0.000000D+00 E= 2.982056D+02 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.689793 1 Pt s 2 -4.557548 1 Pt s 19 -3.883833 1 Pt dxx 22 -3.888036 1 Pt dyy 24 -3.888036 1 Pt dzz 3 -3.530602 1 Pt s 1 3.417341 1 Pt s 5 -0.514308 1 Pt s 6 -0.285570 1 Pt s 28 0.152534 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 10 7 9 5 6 overlap 1.000 1.000 0.998 0.998 0.999 0.999 0.999 0.999 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.931 0.931 0.988 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.990 0.996 0.998 0.929 0.928 0.993 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.983 0.997 0.985 0.994 0.996 0.994 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.996 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.997 0.996 0.926 0.954 0.903 0.941 0.948 0.983 0.998 0.997 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.994 0.998 0.997 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.995 0.999 0.994 0.966 0.969 1.000 0.999 0.938 0.969 0.969 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 0.999 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7595 (Exact = 3.7500) center of mass -------------- x = 0.00003083 y = -0.00332156 z = -0.00319649 moments of inertia (a.u.) ------------------ 0.503102211725 0.000149331339 0.000143708450 0.000149331339 1228.980644281626 -0.251365939426 0.000143708450 -0.251365939426 1228.999944370477 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000029 -0.000844 -0.000738 0.001611 1 0 1 0 0.013993 -0.723346 -0.543929 1.281268 1 0 0 1 0.013466 -0.696109 -0.523448 1.233023 2 2 0 0 -18.686472 -353.595040 -279.997502 614.906069 2 1 1 0 0.000005 0.000029 0.000013 -0.000037 2 1 0 1 0.000005 0.000028 0.000012 -0.000035 2 0 2 0 -32.668246 -19.155227 -13.608343 0.095324 2 0 1 1 0.005450 -0.044368 -0.041916 0.091735 2 0 0 2 -32.668665 -19.151820 -13.605125 0.088281 Line search: step= 1.00 grad=-2.8D-06 hess=-9.1D-08 energy= -915.432996 mode=accept new step= 1.00 predicted energy= -915.432996 -------- Step 5 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pt 78.0000 0.00001586 -0.01138351 -0.01095487 2 S 16.0000 -2.31967557 0.02759159 0.02655266 3 S 16.0000 2.31971100 0.02759098 0.02655207 Atomic Mass ----------- Pt 194.964800 S 31.972070 Effective nuclear repulsion energy (a.u.) 598.4421164771 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0034084726 -0.0094345126 -0.0090792675 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 137.9 Time prior to 1st pass: 137.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4329963533 -1.08D+03 6.70D-06 9.53D-08 138.9 1.05D-05 1.11D-07 d= 0,ls=0.0,diis 2 -915.4329962327 1.21D-07 4.33D-06 4.54D-07 139.9 6.91D-06 5.08D-07 Total DFT energy = -915.432996232729 One electron energy = -1616.146272668094 Coulomb energy = 602.886429016359 Exchange-Corr. energy = -62.736599873000 Nuclear repulsion energy = 160.563447292004 Numeric. integr. density = 48.999999939285 Total iterative time = 2.0s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914950D+01 MO Center= 1.4D+00, 2.8D-02, 2.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.584067 3 S s 84 0.366867 3 S s 48 -0.294623 2 S s 47 -0.185060 2 S s Vector 2 Occ=1.000000D+00 E=-8.914950D+01 MO Center= -1.4D+00, 2.8D-02, 2.7D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.584067 2 S s 47 0.366867 2 S s 85 0.294623 3 S s 84 0.185060 3 S s Vector 3 Occ=1.000000D+00 E=-8.228862D+00 MO Center= 2.5D-01, 2.8D-02, 2.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.437963 3 S s 50 -0.393844 2 S s 86 0.388523 3 S s 49 -0.349389 2 S s 85 -0.238490 3 S s 48 0.214469 2 S s 84 -0.088974 3 S s 47 0.080012 2 S s Vector 4 Occ=1.000000D+00 E=-8.228860D+00 MO Center= -2.5D-01, 2.8D-02, 2.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.438028 2 S s 87 0.393916 3 S s 49 0.388531 2 S s 86 0.349398 3 S s 48 -0.238491 2 S s 85 -0.214470 3 S s 47 -0.088974 2 S s 84 -0.080013 3 S s Vector 5 Occ=1.000000D+00 E=-6.195877D+00 MO Center= 5.2D-01, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.398850 3 S pz 94 0.383813 3 S py 58 0.316838 2 S pz 57 -0.304892 2 S py 92 -0.213595 3 S pz 91 0.205542 3 S py 55 0.169675 2 S pz 54 -0.163278 2 S py 102 -0.033516 3 S pz 101 0.032252 3 S py Vector 6 Occ=1.000000D+00 E=-6.195876D+00 MO Center= -5.2D-01, 2.8D-02, 2.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.398854 2 S pz 57 0.383817 2 S py 95 -0.316842 3 S pz 94 0.304897 3 S py 55 -0.213594 2 S pz 54 0.205542 2 S py 92 -0.169675 3 S pz 91 0.163278 3 S py 65 -0.033497 2 S pz 64 0.032234 2 S py Vector 7 Occ=1.000000D+00 E=-6.195869D+00 MO Center= 5.6D-01, 2.8D-02, 2.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.401027 3 S py 95 0.385907 3 S pz 57 -0.313467 2 S py 58 -0.301649 2 S pz 91 0.214760 3 S py 92 0.206663 3 S pz 54 -0.167870 2 S py 55 -0.161541 2 S pz 101 0.033698 3 S py 102 0.032428 3 S pz Vector 8 Occ=1.000000D+00 E=-6.195868D+00 MO Center= -5.6D-01, 2.8D-02, 2.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.401030 2 S py 58 0.385911 2 S pz 94 0.313471 3 S py 95 0.301654 3 S pz 54 0.214760 2 S py 55 0.206663 2 S pz 91 0.167869 3 S py 92 0.161541 3 S pz 64 0.033680 2 S py 65 0.032410 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182314D+00 MO Center= 2.9D-02, 2.8D-02, 2.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.502695 3 S px 56 0.496394 2 S px 90 -0.269171 3 S px 53 0.265798 2 S px 100 -0.042734 3 S px 63 0.042207 2 S px Vector 10 Occ=1.000000D+00 E=-6.182306D+00 MO Center= -2.9D-02, 2.8D-02, 2.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.502803 2 S px 93 0.496503 3 S px 53 0.269162 2 S px 90 0.265788 3 S px 63 0.042114 2 S px 100 0.041578 3 S px Vector 11 Occ=1.000000D+00 E=-4.201130D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032318 1 Pt s 2 -0.902032 1 Pt s 4 0.308785 1 Pt s 1 0.305196 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451189D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489615 1 Pt px 7 0.457789 1 Pt px 13 0.122867 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.430930D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355332 1 Pt py 12 0.341958 1 Pt pz 8 0.331132 1 Pt py 9 0.318670 1 Pt pz 14 0.086133 1 Pt py 15 0.082891 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430818D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355325 1 Pt pz 11 -0.341951 1 Pt py 9 0.331129 1 Pt pz 8 -0.318666 1 Pt py 15 0.086142 1 Pt pz 14 -0.082900 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767832D-01 MO Center= 2.3D-05, 2.4D-02, 2.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509704 2 S s 88 0.509706 3 S s 50 -0.256889 2 S s 87 -0.256890 3 S s 52 0.199959 2 S s 89 0.199959 3 S s 49 -0.156130 2 S s 86 -0.156131 3 S s 3 -0.119984 1 Pt s 25 0.091823 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.613966D-01 MO Center= 1.4D-05, 2.7D-02, 2.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530267 2 S s 88 -0.530266 3 S s 50 -0.265778 2 S s 87 0.265777 3 S s 52 0.198593 2 S s 89 -0.198592 3 S s 49 -0.161679 2 S s 86 0.161678 3 S s 48 0.075073 2 S s 85 -0.075073 3 S s Vector 17 Occ=1.000000D+00 E=-6.365863D-01 MO Center= 1.3D-05, 1.4D-02, 1.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.366989 1 Pt dxx 66 0.308361 2 S px 103 -0.308360 3 S px 25 0.243919 1 Pt dxx 3 -0.223507 1 Pt s 22 -0.197798 1 Pt dyy 24 -0.197808 1 Pt dzz 63 0.153451 2 S px 100 -0.153451 3 S px 51 -0.147484 2 S s Vector 18 Occ=1.000000D+00 E=-6.036583D-01 MO Center= 9.4D-06, 5.7D-03, 5.5D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.567769 1 Pt dxy 21 0.546398 1 Pt dxz 26 0.296314 1 Pt dxy 27 0.285161 1 Pt dxz 67 -0.219680 2 S py 104 0.219680 3 S py 68 -0.211412 2 S pz 105 0.211411 3 S pz 64 -0.106191 2 S py 101 0.106191 3 S py Vector 19 Occ=1.000000D+00 E=-6.035455D-01 MO Center= 1.3D-05, 7.0D-03, 6.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.567257 1 Pt dxz 20 0.545906 1 Pt dxy 27 -0.296146 1 Pt dxz 26 0.284999 1 Pt dxy 68 0.220596 2 S pz 105 -0.220595 3 S pz 67 -0.212293 2 S py 104 0.212292 3 S py 65 0.106635 2 S pz 102 -0.106634 3 S pz Vector 20 Occ=1.000000D+00 E=-5.577193D-01 MO Center= 2.5D-05, 3.3D-02, 3.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.324748 2 S pz 105 -0.324749 3 S pz 67 0.312540 2 S py 104 0.312541 3 S py 65 -0.156532 2 S pz 102 -0.156532 3 S pz 64 0.150647 2 S py 101 0.150648 3 S py 71 -0.127083 2 S pz 108 -0.127084 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576591D-01 MO Center= 3.5D-05, 3.1D-02, 2.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325295 2 S py 104 0.325298 3 S py 68 0.313067 2 S pz 105 0.313069 3 S pz 64 0.156821 2 S py 101 0.156822 3 S py 65 0.150925 2 S pz 102 0.150927 3 S pz 70 0.127209 2 S py 107 0.127210 3 S py Vector 22 Occ=1.000000D+00 E=-5.412707D-01 MO Center= 2.3D-05, -1.9D-02, -1.8D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.604075 1 Pt dyy 24 -0.604075 1 Pt dzz 28 0.296674 1 Pt dyy 30 -0.296674 1 Pt dzz 34 0.099660 1 Pt dyy 36 -0.099659 1 Pt dzz 23 -0.046345 1 Pt dyz 68 0.025375 2 S pz 105 0.025389 3 S pz Vector 23 Occ=1.000000D+00 E=-5.372133D-01 MO Center= 2.8D-05, 3.2D-02, 3.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.442493 2 S px 103 0.442494 3 S px 63 0.208336 2 S px 100 0.208337 3 S px 69 0.164815 2 S px 106 0.164814 3 S px 16 -0.156344 1 Pt px 10 0.149385 1 Pt px 56 -0.143907 2 S px 93 -0.143907 3 S px Vector 24 Occ=1.000000D+00 E=-4.933202D-01 MO Center= 5.5D-06, 9.6D-03, 9.3D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.654968 1 Pt dxz 20 0.630297 1 Pt dxy 27 -0.322524 1 Pt dxz 26 0.310375 1 Pt dxy 68 -0.249641 2 S pz 105 0.249639 3 S pz 67 0.240238 2 S py 104 -0.240236 3 S py 65 -0.122617 2 S pz 102 0.122615 3 S pz Vector 25 Occ=1.000000D+00 E=-4.932321D-01 MO Center= 3.8D-06, -4.6D-04, -4.4D-04, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.654347 1 Pt dxy 21 0.629700 1 Pt dxz 26 0.322304 1 Pt dxy 27 0.310163 1 Pt dxz 67 0.248413 2 S py 104 -0.248409 3 S py 68 0.239056 2 S pz 105 -0.239052 3 S pz 64 0.122034 2 S py 101 -0.122032 3 S py Vector 26 Occ=1.000000D+00 E=-4.884184D-01 MO Center= 1.1D-05, -1.0D-02, -1.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500630 1 Pt s 19 -0.501361 1 Pt dxx 3 -0.392690 1 Pt s 25 -0.248589 1 Pt dxx 22 0.235189 1 Pt dyy 24 0.235279 1 Pt dzz 2 0.230613 1 Pt s 6 0.201355 1 Pt s 28 0.138310 1 Pt dyy 30 0.138354 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.154914D-01 MO Center= 1.8D-05, -1.3D-02, -1.3D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170540 1 Pt dyz 29 0.599500 1 Pt dyz 35 0.265326 1 Pt dyz 82 0.026645 2 S dyz 119 0.026644 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.245372D-01 MO Center= 1.9D-05, -4.2D-02, -4.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.123839 1 Pt s 5 0.696951 1 Pt s 3 -0.354923 1 Pt s 19 0.335003 1 Pt dxx 69 -0.333812 2 S px 106 0.333812 3 S px 66 -0.314634 2 S px 103 0.314633 3 S px 52 -0.241758 2 S s 89 -0.241758 3 S s Vector 29 Occ=0.000000D+00 E=-1.803810D-01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743343 1 Pt pz 17 0.715305 1 Pt py 15 -0.232055 1 Pt pz 14 0.223302 1 Pt py 12 0.198349 1 Pt pz 11 -0.190867 1 Pt py 80 -0.117953 2 S dxz 117 0.117953 3 S dxz 71 0.113645 2 S pz 79 0.113504 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.802004D-01 MO Center= 1.7D-05, 4.7D-02, 4.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.742362 1 Pt py 18 0.714361 1 Pt pz 14 0.231072 1 Pt py 15 0.222356 1 Pt pz 6 0.208615 1 Pt s 11 -0.197673 1 Pt py 12 -0.190216 1 Pt pz 79 0.116909 2 S dxy 116 -0.116908 3 S dxy 70 -0.113888 2 S py Vector 31 Occ=0.000000D+00 E=-1.205667D-01 MO Center= 2.8D-05, -7.9D-03, -7.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.498254 2 S s 96 -1.498262 3 S s 16 0.527098 1 Pt px 69 0.308800 2 S px 106 0.308803 3 S px 51 -0.297699 2 S s 88 0.297699 3 S s 52 -0.266164 2 S s 89 0.266167 3 S s 50 0.099514 2 S s Vector 32 Occ=0.000000D+00 E=-1.116922D-01 MO Center= 6.6D-06, 1.6D-02, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.484992 2 S s 96 1.484985 3 S s 31 -0.735812 1 Pt dxx 4 -0.644818 1 Pt s 34 -0.485913 1 Pt dyy 36 -0.485909 1 Pt dzz 69 0.482452 2 S px 106 -0.482450 3 S px 6 -0.407105 1 Pt s 3 0.398662 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.095148D-02 MO Center= 5.1D-05, -1.8D-02, -1.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.814412 2 S py 98 0.814416 3 S py 62 0.783222 2 S pz 99 0.783225 3 S pz 17 -0.594817 1 Pt py 18 -0.572039 1 Pt pz 6 -0.392239 1 Pt s 70 -0.198500 2 S py 107 -0.198502 3 S py 60 0.191968 2 S px Vector 34 Occ=0.000000D+00 E=-7.088044D-02 MO Center= 3.7D-05, 4.4D-02, 4.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.822667 2 S pz 99 -0.822672 3 S pz 61 0.791175 2 S py 98 0.791180 3 S py 18 0.597935 1 Pt pz 17 -0.575043 1 Pt py 71 0.201313 2 S pz 108 0.201315 3 S pz 70 -0.193608 2 S py 107 -0.193609 3 S py Vector 35 Occ=0.000000D+00 E=-6.430732D-02 MO Center= -1.1D-05, 1.2D-01, 1.1D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.390126 1 Pt s 60 -1.374459 2 S px 97 1.374451 3 S px 59 -0.431031 2 S s 96 -0.431015 3 S s 69 0.400709 2 S px 106 -0.400714 3 S px 52 0.313159 2 S s 89 0.313165 3 S s 66 0.151726 2 S px Vector 36 Occ=0.000000D+00 E=-6.238760D-02 MO Center= 4.3D-05, 4.7D-02, 4.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.792322 2 S py 98 -0.792327 3 S py 62 0.761670 2 S pz 99 -0.761675 3 S pz 70 -0.225878 2 S py 107 0.225879 3 S py 71 -0.217138 2 S pz 108 0.217140 3 S pz 67 -0.114015 2 S py 104 0.114015 3 S py Vector 37 Occ=0.000000D+00 E=-6.234572D-02 MO Center= -1.9D-06, 2.8D-02, 2.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.793406 2 S pz 99 0.793400 3 S pz 61 0.762714 2 S py 98 -0.762709 3 S py 71 0.227028 2 S pz 108 -0.227026 3 S pz 70 -0.218246 2 S py 107 0.218245 3 S py 68 0.114250 2 S pz 105 -0.114250 3 S pz Vector 38 Occ=0.000000D+00 E=-5.344840D-02 MO Center= -1.4D-05, 6.9D-02, 6.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983905 2 S s 96 -1.983889 3 S s 16 1.819357 1 Pt px 60 1.738397 2 S px 97 1.738381 3 S px 52 0.222858 2 S s 89 -0.222862 3 S s 78 -0.203743 2 S dxx 115 0.203743 3 S dxx 69 0.189121 2 S px Vector 39 Occ=0.000000D+00 E= 2.326162D-02 MO Center= 1.0D-05, -9.0D-02, -8.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.624007 1 Pt px 59 4.208636 2 S s 96 -4.208615 3 S s 69 1.714713 2 S px 106 1.714700 3 S px 52 1.410083 2 S s 89 -1.410056 3 S s 60 0.663549 2 S px 97 0.663549 3 S px 78 -0.255512 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.089357D-02 MO Center= 1.6D-05, -1.4D-04, -1.3D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.791000 1 Pt dyy 36 -0.790998 1 Pt dzz 81 0.274246 2 S dyy 83 -0.274246 2 S dzz 118 0.274246 3 S dyy 120 -0.274246 3 S dzz 28 -0.262921 1 Pt dyy 30 0.262922 1 Pt dzz 22 -0.206277 1 Pt dyy 24 0.206277 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.742267D-02 MO Center= 1.7D-05, 9.2D-04, 8.8D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543826 1 Pt dyz 82 0.574888 2 S dyz 119 0.574889 3 S dyz 29 -0.557463 1 Pt dyz 23 -0.437771 1 Pt dyz 76 0.136898 2 S dyz 113 0.136898 3 S dyz 6 -0.069278 1 Pt s 34 0.040500 1 Pt dyy Vector 42 Occ=0.000000D+00 E= 4.672730D-02 MO Center= 1.0D-05, -6.3D-02, -6.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.411822 1 Pt s 59 -5.950327 2 S s 96 -5.950259 3 S s 4 -3.390957 1 Pt s 60 -3.187378 2 S px 97 3.187360 3 S px 34 -3.050112 1 Pt dyy 36 -3.050325 1 Pt dzz 31 -2.711270 1 Pt dxx 25 -1.723526 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.886940D-02 MO Center= 2.1D-05, 6.9D-03, 6.7D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347500 1 Pt dxz 32 1.296775 1 Pt dxy 71 -0.478380 2 S pz 108 0.478379 3 S pz 70 0.460372 2 S py 107 -0.460371 3 S py 27 0.397137 1 Pt dxz 80 0.391676 2 S dxz 117 0.391678 3 S dxz 26 -0.382187 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.933389D-02 MO Center= 2.7D-05, 4.8D-02, 4.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.346033 1 Pt dxy 33 1.295364 1 Pt dxz 16 0.878290 1 Pt px 59 0.571295 2 S s 96 -0.571782 3 S s 70 0.475170 2 S py 107 -0.475167 3 S py 71 0.457282 2 S pz 108 -0.457280 3 S pz 26 -0.394932 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.137519D-01 MO Center= 2.7D-05, 2.9D-02, 2.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.542899 2 S dyy 83 -0.542899 2 S dzz 118 -0.542901 3 S dyy 120 0.542901 3 S dzz 75 0.124713 2 S dyy 77 -0.124713 2 S dzz 112 -0.124714 3 S dyy 114 0.124714 3 S dzz 40 -0.064648 1 Pt fxyy 42 0.064648 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.138185D-01 MO Center= 2.7D-05, 2.9D-02, 2.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.085878 2 S dyz 119 -1.085882 3 S dyz 76 0.249461 2 S dyz 113 -0.249462 3 S dyz 41 -0.125019 1 Pt fxyz 79 0.035788 2 S dxy 116 0.035791 3 S dxy 80 0.034443 2 S dxz 117 0.034446 3 S dxz Vector 47 Occ=0.000000D+00 E= 1.142827D-01 MO Center= 5.3D-05, 2.5D-02, 2.4D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.395127 1 Pt s 52 -3.273269 2 S s 89 -3.273280 3 S s 69 -2.611776 2 S px 106 2.611792 3 S px 60 1.986576 2 S px 97 -1.986614 3 S px 6 -1.522357 1 Pt s 4 -1.465860 1 Pt s 31 1.423419 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271857D-01 MO Center= -1.6D-05, 1.6D-02, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.675208 2 S s 96 -2.675181 3 S s 16 2.419708 1 Pt px 60 2.326426 2 S px 97 2.326401 3 S px 69 -1.164617 2 S px 106 -1.164593 3 S px 52 -0.814563 2 S s 89 0.814513 3 S s 13 -0.775475 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.314919D-01 MO Center= 1.8D-05, 2.8D-02, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.269440 2 S pz 108 -1.269439 3 S pz 70 1.222536 2 S py 107 1.222538 3 S py 62 0.865850 2 S pz 99 0.865849 3 S pz 61 -0.833860 2 S py 98 -0.833862 3 S py 68 0.423820 2 S pz 105 0.423820 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315132D-01 MO Center= 1.7D-05, 1.1D-01, 1.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.263109 2 S py 107 1.263105 3 S py 71 1.216451 2 S pz 108 1.216448 3 S pz 61 -0.865138 2 S py 98 -0.865134 3 S py 62 -0.833178 2 S pz 99 -0.833174 3 S pz 67 -0.421222 2 S py 104 -0.421221 3 S py Vector 51 Occ=0.000000D+00 E= 1.572356D-01 MO Center= 1.8D-05, 2.7D-02, 2.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.457574 2 S pz 108 1.457579 3 S pz 70 1.403249 2 S py 107 -1.403255 3 S py 62 1.150794 2 S pz 99 -1.150793 3 S pz 61 -1.107903 2 S py 98 1.107901 3 S py 68 0.459164 2 S pz 105 -0.459166 3 S pz Vector 52 Occ=0.000000D+00 E= 1.573147D-01 MO Center= 6.1D-06, 5.0D-02, 4.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.455901 2 S py 107 -1.455898 3 S py 71 1.401640 2 S pz 108 -1.401639 3 S pz 61 -1.148599 2 S py 98 1.148601 3 S py 62 -1.105792 2 S pz 99 1.105795 3 S pz 67 -0.458530 2 S py 104 0.458528 3 S py Vector 53 Occ=0.000000D+00 E= 1.643313D-01 MO Center= 3.9D-05, 4.5D-02, 4.3D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.078744 1 Pt s 4 -3.703392 1 Pt s 31 -3.121137 1 Pt dxx 28 -1.774039 1 Pt dyy 30 -1.773103 1 Pt dzz 34 -1.709426 1 Pt dyy 36 -1.712367 1 Pt dzz 69 1.649737 2 S px 106 -1.649738 3 S px 25 -1.599451 1 Pt dxx Vector 54 Occ=0.000000D+00 E= 1.689159D-01 MO Center= 1.2D-05, -7.1D-02, -6.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.735281 1 Pt pz 17 0.707594 1 Pt py 80 0.648748 2 S dxz 117 -0.648747 3 S dxz 79 -0.624318 2 S dxy 116 0.624318 3 S dxy 15 0.441606 1 Pt pz 14 -0.424977 1 Pt py 71 0.370354 2 S pz 108 0.370330 3 S pz Vector 55 Occ=0.000000D+00 E= 1.700914D-01 MO Center= 2.9D-06, -6.5D-02, -6.3D-02, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.937517 1 Pt s 4 -1.845016 1 Pt s 31 -1.278013 1 Pt dxx 6 1.052994 1 Pt s 52 -0.979585 2 S s 89 -0.979567 3 S s 34 -0.942901 1 Pt dyy 36 -0.932492 1 Pt dzz 28 -0.875701 1 Pt dyy 30 -0.878898 1 Pt dzz Vector 56 Occ=0.000000D+00 E= 1.764288D-01 MO Center= 8.0D-06, 1.1D-01, 1.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.626805 1 Pt dyy 36 -0.626817 1 Pt dzz 81 -0.449517 2 S dyy 83 0.449520 2 S dzz 118 -0.449513 3 S dyy 120 0.449517 3 S dzz 18 -0.246485 1 Pt pz 17 0.237219 1 Pt py 80 0.226823 2 S dxz 117 -0.226823 3 S dxz Vector 57 Occ=0.000000D+00 E= 1.789967D-01 MO Center= 7.1D-06, 8.9D-02, 8.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.324074 1 Pt dyz 82 -0.904775 2 S dyz 119 -0.904769 3 S dyz 29 -0.390994 1 Pt dyz 23 -0.265064 1 Pt dyz 5 0.246211 1 Pt s 76 -0.214211 2 S dyz 113 -0.214210 3 S dyz 6 0.204865 1 Pt s 17 0.188989 1 Pt py Vector 58 Occ=0.000000D+00 E= 1.829248D-01 MO Center= 2.4D-05, 6.0D-02, 5.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.503372 1 Pt px 59 2.000181 2 S s 96 -2.000176 3 S s 69 1.949977 2 S px 106 1.949972 3 S px 52 -0.880528 2 S s 89 0.880559 3 S s 78 0.559345 2 S dxx 115 -0.559349 3 S dxx 66 -0.530879 2 S px Vector 59 Occ=0.000000D+00 E= 3.463502D-01 MO Center= 1.2D-04, -9.4D-02, -9.1D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.877988 1 Pt px 52 7.695300 2 S s 89 -7.695838 3 S s 59 3.574177 2 S s 96 -3.573291 3 S s 69 2.785368 2 S px 106 2.785525 3 S px 51 -2.067897 2 S s 88 2.068075 3 S s 81 -1.299702 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.484519D-01 MO Center= -9.4D-05, -4.6D-02, -4.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.423766 1 Pt s 5 8.988085 1 Pt s 4 -8.027896 1 Pt s 34 -6.153579 1 Pt dyy 36 -6.153641 1 Pt dzz 59 -5.341522 2 S s 96 -5.342122 3 S s 31 -4.994459 1 Pt dxx 25 -3.851916 1 Pt dxx 52 3.703766 2 S s Vector 61 Occ=0.000000D+00 E= 3.763040D-01 MO Center= 2.8D-05, -5.4D-03, -5.2D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.019900 1 Pt pz 14 1.943936 1 Pt py 12 0.843100 1 Pt pz 11 -0.811392 1 Pt py 18 0.733249 1 Pt pz 17 -0.705674 1 Pt py 62 -0.473469 2 S pz 99 -0.473480 3 S pz 39 0.461191 1 Pt fxxz 61 0.455662 2 S py Vector 62 Occ=0.000000D+00 E= 3.768947D-01 MO Center= 1.8D-05, -5.9D-02, -5.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.883920 1 Pt s 5 2.505829 1 Pt s 4 -1.976029 1 Pt s 14 -1.968471 1 Pt py 15 -1.894445 1 Pt pz 34 -1.429161 1 Pt dyy 36 -1.428999 1 Pt dzz 59 -1.191021 2 S s 96 -1.190906 3 S s 31 -1.045066 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.012005D-01 MO Center= 5.7D-06, 3.7D-04, 3.6D-04, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.152865 1 Pt dxz 32 2.071806 1 Pt dxy 71 -0.946156 2 S pz 108 0.946144 3 S pz 70 0.910532 2 S py 107 -0.910520 3 S py 80 -0.812461 2 S dxz 117 -0.812455 3 S dxz 79 0.781871 2 S dxy 116 0.781865 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.025050D-01 MO Center= 1.3D-05, 6.8D-02, 6.5D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.157957 1 Pt dxy 33 2.076706 1 Pt dxz 16 1.503216 1 Pt px 52 1.186329 2 S s 89 -1.186678 3 S s 70 0.930077 2 S py 107 -0.930066 3 S py 71 0.895058 2 S pz 108 -0.895047 3 S pz 79 0.805071 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.207169D-01 MO Center= 1.8D-05, 5.2D-02, 5.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.862747 1 Pt s 4 -3.715928 1 Pt s 31 -2.964975 1 Pt dxx 6 2.874962 1 Pt s 28 -1.688571 1 Pt dyy 30 -1.688560 1 Pt dzz 34 -1.399782 1 Pt dyy 36 -1.399843 1 Pt dzz 25 -1.238907 1 Pt dxx 69 -0.803224 2 S px Vector 66 Occ=0.000000D+00 E= 5.444415D-01 MO Center= 3.2D-05, -1.7D-02, -1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.926451 2 S s 89 -8.926443 3 S s 31 8.610895 1 Pt dxx 6 -3.792895 1 Pt s 69 -3.252630 2 S px 106 3.252638 3 S px 5 3.047447 1 Pt s 60 1.630547 2 S px 97 -1.630559 3 S px 51 1.587526 2 S s Vector 67 Occ=0.000000D+00 E= 7.124441D-01 MO Center= 8.1D-06, -3.5D-03, -3.4D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.544065 1 Pt px 52 3.082798 2 S s 89 -3.082746 3 S s 69 1.582586 2 S px 106 1.582566 3 S px 10 -1.348665 1 Pt px 16 1.168108 1 Pt px 51 -1.043304 2 S s 88 1.043296 3 S s 37 -0.833146 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.238592D-01 MO Center= 1.5D-05, -1.2D-02, -1.2D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.853602 1 Pt s 4 -23.263445 1 Pt s 6 14.523062 1 Pt s 25 -12.283952 1 Pt dxx 28 -11.907481 1 Pt dyy 30 -11.907477 1 Pt dzz 31 -9.317526 1 Pt dxx 34 -8.285338 1 Pt dyy 36 -8.285348 1 Pt dzz 3 4.516395 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107306D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442846 1 Pt dyy 30 -1.442846 1 Pt dzz 22 -0.948733 1 Pt dyy 24 0.948733 1 Pt dzz 34 -0.689816 1 Pt dyy 36 0.689817 1 Pt dzz 29 -0.110698 1 Pt dyz 23 0.072788 1 Pt dyz 35 0.052924 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.126911D+00 MO Center= 1.5D-05, -1.1D-02, -1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873284 1 Pt dyz 23 -1.914407 1 Pt dyz 35 -1.364401 1 Pt dyz 28 0.061406 1 Pt dyy 30 -0.048816 1 Pt dzz 22 -0.037517 1 Pt dyy 24 0.035921 1 Pt dzz 82 0.034459 2 S dyz 119 0.034460 3 S dyz 36 0.031047 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.129692D+00 MO Center= 4.3D-05, -2.0D-02, -1.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.869759 2 S s 89 -5.869865 3 S s 16 3.594304 1 Pt px 81 -1.865376 2 S dyy 83 -1.865373 2 S dzz 118 1.865415 3 S dyy 120 1.865412 3 S dzz 78 -1.705514 2 S dxx 115 1.705547 3 S dxx 69 1.256683 2 S px Vector 72 Occ=0.000000D+00 E= 1.143879D+00 MO Center= 2.2D-05, 1.6D-03, 1.5D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.120730 1 Pt dxz 26 2.040874 1 Pt dxy 21 1.331559 1 Pt dxz 33 1.308575 1 Pt dxz 20 -1.281419 1 Pt dxy 32 -1.259301 1 Pt dxy 68 0.254322 2 S pz 105 -0.254328 3 S pz 67 -0.244746 2 S py 104 0.244752 3 S py Vector 73 Occ=0.000000D+00 E= 1.144854D+00 MO Center= 1.9D-05, 3.7D-02, 3.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.071665 1 Pt dxy 27 1.993657 1 Pt dxz 20 -1.296869 1 Pt dxy 32 -1.294622 1 Pt dxy 52 -1.254404 2 S s 89 1.254384 3 S s 21 -1.248035 1 Pt dxz 33 -1.245874 1 Pt dxz 16 -0.980022 1 Pt px 59 -0.365289 2 S s Vector 74 Occ=0.000000D+00 E= 1.165159D+00 MO Center= 5.2D-06, 3.6D-02, 3.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.517760 1 Pt fxxy 39 1.460618 1 Pt fxxz 5 -1.337251 1 Pt s 6 -1.094421 1 Pt s 4 0.981142 1 Pt s 52 -0.903256 2 S s 89 -0.903104 3 S s 31 0.661491 1 Pt dxx 28 0.451781 1 Pt dyy 30 0.453868 1 Pt dzz Vector 75 Occ=0.000000D+00 E= 1.165367D+00 MO Center= 5.9D-06, -2.6D-04, -2.5D-04, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.525779 1 Pt fxxz 38 1.468335 1 Pt fxxy 43 -0.406782 1 Pt fyyy 46 0.408302 1 Pt fzzz 68 -0.404019 2 S pz 105 -0.404014 3 S pz 65 0.387049 2 S pz 67 0.388808 2 S py 102 0.387044 3 S pz 104 0.388803 3 S py Vector 76 Occ=0.000000D+00 E= 1.173619D+00 MO Center= 1.6D-05, -2.3D-02, -2.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.923398 1 Pt fxyy 42 -1.923398 1 Pt fxzz 41 -0.147567 1 Pt fxyz 27 0.124224 1 Pt dxz 26 -0.119554 1 Pt dxy 33 -0.096792 1 Pt dxz 32 0.093153 1 Pt dxy 21 -0.074037 1 Pt dxz 20 0.071253 1 Pt dxy 75 0.058333 2 S dyy Vector 77 Occ=0.000000D+00 E= 1.192270D+00 MO Center= 1.6D-05, -1.9D-02, -1.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.848587 1 Pt fxyz 76 0.119796 2 S dyz 113 -0.119794 3 S dyz 26 -0.087822 1 Pt dxy 27 -0.084520 1 Pt dxz 42 -0.076088 1 Pt fxzz 32 0.073986 1 Pt dxy 33 0.071204 1 Pt dxz 40 0.071548 1 Pt fxyy 20 0.051108 1 Pt dxy Vector 78 Occ=0.000000D+00 E= 1.207131D+00 MO Center= 2.1D-05, 5.8D-03, 5.6D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.102061 1 Pt s 6 2.965736 1 Pt s 4 -2.193820 1 Pt s 44 1.721182 1 Pt fyyz 52 1.727677 2 S s 89 1.727772 3 S s 45 1.537104 1 Pt fyzz 25 -1.209051 1 Pt dxx 31 -1.097226 1 Pt dxx 34 -1.079342 1 Pt dyy Vector 79 Occ=0.000000D+00 E= 1.207303D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778082 1 Pt fyzz 44 -1.589270 1 Pt fyyz 43 -0.550041 1 Pt fyyy 46 0.485435 1 Pt fzzz 39 0.258628 1 Pt fxxz 38 -0.248888 1 Pt fxxy 68 0.081068 2 S pz 105 0.081067 3 S pz 67 -0.078015 2 S py 104 -0.078014 3 S py Vector 80 Occ=0.000000D+00 E= 1.210443D+00 MO Center= -1.6D-05, -5.3D-02, -5.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.082072 1 Pt s 6 11.707310 1 Pt s 4 -8.526828 1 Pt s 52 6.628432 2 S s 89 6.628269 3 S s 25 -4.774131 1 Pt dxx 34 -4.236120 1 Pt dyy 36 -4.236241 1 Pt dzz 31 -4.164342 1 Pt dxx 28 -3.758199 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320566D+00 MO Center= 3.4D-05, 2.5D-02, 2.5D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712335 2 S s 89 -5.712404 3 S s 16 2.012439 1 Pt px 78 -1.910745 2 S dxx 115 1.910763 3 S dxx 81 -1.896670 2 S dyy 83 -1.896664 2 S dzz 118 1.896689 3 S dyy 120 1.896682 3 S dzz 50 -0.771524 2 S s Vector 82 Occ=0.000000D+00 E= 1.416121D+00 MO Center= 8.5D-05, 2.6D-02, 2.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993347 2 S pz 105 0.993377 3 S pz 67 0.956003 2 S py 104 -0.956031 3 S py 65 0.881129 2 S pz 102 -0.881156 3 S pz 64 -0.848004 2 S py 101 0.848029 3 S py 71 0.841852 2 S pz 108 -0.841873 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416286D+00 MO Center= 8.7D-05, 2.2D-02, 2.1D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.992751 2 S py 104 -0.992782 3 S py 68 0.955429 2 S pz 105 -0.955459 3 S pz 64 -0.880523 2 S py 101 0.880551 3 S py 65 -0.847421 2 S pz 102 0.847447 3 S pz 70 -0.841145 2 S py 107 0.841167 3 S py Vector 84 Occ=0.000000D+00 E= 1.436024D+00 MO Center= -5.0D-05, 2.8D-02, 2.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.924900 2 S py 104 -0.924867 3 S py 68 -0.890071 2 S pz 105 -0.890039 3 S pz 38 0.844733 1 Pt fxxy 64 0.818866 2 S py 101 0.818838 3 S py 39 0.812923 1 Pt fxxz 65 0.788030 2 S pz 102 0.788003 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436197D+00 MO Center= -4.8D-05, 2.2D-02, 2.1D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924261 2 S pz 105 0.924229 3 S pz 67 -0.889456 2 S py 104 -0.889426 3 S py 39 -0.846956 1 Pt fxxz 38 0.815062 1 Pt fxxy 65 -0.818301 2 S pz 102 -0.818274 3 S pz 64 0.787486 2 S py 101 0.787460 3 S py Vector 86 Occ=0.000000D+00 E= 1.528807D+00 MO Center= 7.2D-06, -2.9D-03, -2.8D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.485128 1 Pt s 4 -11.362328 1 Pt s 31 -8.054022 1 Pt dxx 6 7.811084 1 Pt s 52 6.802352 2 S s 89 6.802319 3 S s 28 -6.361049 1 Pt dyy 30 -6.361055 1 Pt dzz 25 -3.866094 1 Pt dxx 34 -3.615689 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.724978D+00 MO Center= 5.3D-05, 1.7D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.996142 2 S s 89 -2.996174 3 S s 16 1.461947 1 Pt px 69 1.412743 2 S px 106 1.412764 3 S px 66 -1.278645 2 S px 103 -1.278670 3 S px 81 -1.021974 2 S dyy 83 -1.022006 2 S dzz 118 1.021987 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807411D+00 MO Center= -1.6D-05, 2.1D-02, 2.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.649815 1 Pt s 4 -5.481131 1 Pt s 28 -3.703281 1 Pt dyy 30 -3.703331 1 Pt dzz 6 3.061017 1 Pt s 34 -1.908791 1 Pt dyy 36 -1.908789 1 Pt dzz 31 -1.835191 1 Pt dxx 25 -1.701082 1 Pt dxx 52 1.554744 2 S s Vector 89 Occ=0.000000D+00 E= 1.817116D+00 MO Center= 8.0D-05, 2.8D-02, 2.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674164 2 S dyy 77 -0.674164 2 S dzz 112 -0.674183 3 S dyy 114 0.674183 3 S dzz 81 -0.423234 2 S dyy 83 0.423234 2 S dzz 118 0.423245 3 S dyy 120 -0.423246 3 S dzz 40 -0.193613 1 Pt fxyy 42 0.193613 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817225D+00 MO Center= 8.0D-05, 2.8D-02, 2.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.348053 2 S dyz 113 -1.348090 3 S dyz 82 -0.846416 2 S dyz 119 0.846440 3 S dyz 41 -0.396773 1 Pt fxyz 73 0.030187 2 S dxy 110 0.030188 3 S dxy 74 0.029053 2 S dxz 111 0.029054 3 S dxz 77 -0.026384 2 S dzz Vector 91 Occ=0.000000D+00 E= 1.829792D+00 MO Center= -4.4D-05, 2.7D-02, 2.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677324 2 S dyy 77 -0.677324 2 S dzz 112 0.677306 3 S dyy 114 -0.677306 3 S dzz 81 -0.436281 2 S dyy 83 0.436282 2 S dzz 118 -0.436270 3 S dyy 120 0.436270 3 S dzz 34 0.121618 1 Pt dyy 36 -0.121618 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829796D+00 MO Center= -4.5D-05, 2.7D-02, 2.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354631 2 S dyz 113 1.354594 3 S dyz 82 -0.872578 2 S dyz 119 -0.872554 3 S dyz 35 0.243848 1 Pt dyz 29 -0.120218 1 Pt dyz 23 0.040352 1 Pt dyz 5 -0.026227 1 Pt s 75 0.025907 2 S dyy 77 -0.025827 2 S dzz Vector 93 Occ=0.000000D+00 E= 1.933575D+00 MO Center= 4.6D-05, 2.4D-02, 2.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941658 2 S dxz 111 0.941671 3 S dxz 73 0.906199 2 S dxy 110 -0.906211 3 S dxy 39 -0.781823 1 Pt fxxz 38 0.752383 1 Pt fxxy 80 0.675415 2 S dxz 117 -0.675424 3 S dxz 79 -0.649981 2 S dxy 116 0.649991 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.934531D+00 MO Center= 4.5D-05, 2.4D-02, 2.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.939478 2 S dxy 110 -0.939491 3 S dxy 74 0.904101 2 S dxz 111 -0.904113 3 S dxz 38 0.776632 1 Pt fxxy 39 0.747387 1 Pt fxxz 5 0.695899 1 Pt s 79 -0.675282 2 S dxy 116 0.675291 3 S dxy 80 -0.649853 2 S dxz Vector 95 Occ=0.000000D+00 E= 1.998512D+00 MO Center= -9.8D-06, 2.6D-02, 2.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990503 2 S dxz 111 -0.990491 3 S dxz 73 0.953211 2 S dxy 110 0.953200 3 S dxy 80 0.828577 2 S dxz 117 0.828567 3 S dxz 79 -0.797382 2 S dxy 116 -0.797373 3 S dxy 33 0.627533 1 Pt dxz 32 -0.603907 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998711D+00 MO Center= -9.6D-06, 2.6D-02, 2.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.989798 2 S dxy 110 0.989786 3 S dxy 74 0.952533 2 S dxz 111 0.952522 3 S dxz 79 -0.828250 2 S dxy 116 -0.828240 3 S dxy 80 -0.797067 2 S dxz 117 -0.797058 3 S dxz 32 -0.631113 1 Pt dxy 33 -0.607352 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190348D+00 MO Center= 1.6D-05, -1.0D-02, -9.6D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.275835 1 Pt pz 14 3.153198 1 Pt py 44 1.985619 1 Pt fyyz 46 1.970575 1 Pt fzzz 45 -1.913087 1 Pt fyzz 43 -1.896201 1 Pt fyyy 39 1.771559 1 Pt fxxz 38 -1.705238 1 Pt fxxy 12 0.663598 1 Pt pz 11 -0.638755 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190433D+00 MO Center= 1.8D-05, -1.5D-02, -1.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.271325 1 Pt py 15 3.148858 1 Pt pz 45 -1.982348 1 Pt fyzz 43 -1.967630 1 Pt fyyy 44 -1.909901 1 Pt fyyz 46 -1.893381 1 Pt fzzz 38 -1.772515 1 Pt fxxy 39 -1.706158 1 Pt fxxz 11 -0.662508 1 Pt py 12 -0.637707 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203711D+00 MO Center= 1.5D-05, 2.1D-02, 2.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926523 1 Pt px 13 1.422656 1 Pt px 52 1.326782 2 S s 89 -1.326785 3 S s 59 1.050929 2 S s 96 -1.050913 3 S s 51 -0.801076 2 S s 78 0.798788 2 S dxx 88 0.801069 3 S s 115 -0.798778 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352127D+00 MO Center= 1.3D-05, 6.8D-03, 6.6D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.493021 1 Pt s 4 -4.565957 1 Pt s 28 -3.358200 1 Pt dyy 30 -3.358248 1 Pt dzz 52 -2.471446 2 S s 89 -2.471437 3 S s 6 1.736577 1 Pt s 66 -1.724360 2 S px 103 1.724344 3 S px 34 -1.485601 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506764D+00 MO Center= 2.3D-05, -8.9D-03, -8.5D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.133115 1 Pt px 40 -3.986034 1 Pt fxyy 42 -3.986122 1 Pt fxzz 37 -2.961053 1 Pt fxxx 10 -1.800386 1 Pt px 16 -0.810280 1 Pt px 66 0.662258 2 S px 103 0.662267 3 S px 78 0.646264 2 S dxx 115 -0.646275 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547211D+00 MO Center= 1.2D-05, -1.4D-03, -1.3D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.898109 1 Pt s 25 -6.321782 1 Pt dxx 28 -5.567568 1 Pt dyy 30 -5.567549 1 Pt dzz 3 -4.510751 1 Pt s 31 -3.292243 1 Pt dxx 6 2.203006 1 Pt s 34 -2.177904 1 Pt dyy 36 -2.177906 1 Pt dzz 52 1.186345 2 S s Vector 103 Occ=0.000000D+00 E= 3.569419D+00 MO Center= 5.1D-05, 2.6D-02, 2.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.015154 1 Pt s 6 5.948757 1 Pt s 51 5.529547 2 S s 88 5.529626 3 S s 52 5.316541 2 S s 89 5.316618 3 S s 4 -4.484884 1 Pt s 28 -2.743684 1 Pt dyy 30 -2.743691 1 Pt dzz 31 -2.620915 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585334D+00 MO Center= -1.6D-05, 2.5D-02, 2.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.760437 2 S s 89 -5.760353 3 S s 51 5.410041 2 S s 88 -5.409961 3 S s 81 -2.602707 2 S dyy 83 -2.602695 2 S dzz 118 2.602670 3 S dyy 120 2.602657 3 S dzz 78 -2.491447 2 S dxx 115 2.491410 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196119D+01 MO Center= 5.6D-05, 2.7D-02, 2.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646747 2 S s 88 3.646808 3 S s 5 2.663662 1 Pt s 6 2.467592 1 Pt s 52 2.409300 2 S s 89 2.409340 3 S s 49 -2.251687 2 S s 86 -2.251724 3 S s 4 -1.856730 1 Pt s 72 -1.687743 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197895D+01 MO Center= -2.0D-05, 2.7D-02, 2.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627235 2 S s 88 -3.627175 3 S s 52 2.582489 2 S s 89 -2.582447 3 S s 49 -2.252785 2 S s 86 2.252748 3 S s 72 -1.708105 2 S dxx 109 1.708077 3 S dxx 75 -1.698789 2 S dyy 77 -1.698790 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314668D+01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.032104 1 Pt s 3 -13.985516 1 Pt s 19 -11.333206 1 Pt dxx 22 -11.375517 1 Pt dyy 24 -11.375518 1 Pt dzz 2 -6.332346 1 Pt s 1 2.405056 1 Pt s 5 1.784967 1 Pt s 25 -0.840998 1 Pt dxx 6 -0.808895 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698268D+01 MO Center= 7.5D-05, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700462 2 S pz 95 -0.700479 3 S pz 57 0.674050 2 S py 94 0.674066 3 S py 55 0.617188 2 S pz 92 0.617203 3 S pz 54 -0.593916 2 S py 91 -0.593930 3 S py 65 0.479008 2 S pz 102 0.479020 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698273D+01 MO Center= 7.6D-05, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700093 2 S py 94 0.700110 3 S py 58 0.673694 2 S pz 95 0.673711 3 S pz 54 -0.616861 2 S py 91 -0.616876 3 S py 55 -0.593601 2 S pz 92 -0.593616 3 S pz 64 -0.478763 2 S py 101 -0.478775 3 S py Vector 110 Occ=0.000000D+00 E= 1.699210D+01 MO Center= -3.9D-05, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701016 2 S pz 95 0.700999 3 S pz 57 0.674605 2 S py 94 -0.674588 3 S py 55 0.617259 2 S pz 92 -0.617244 3 S pz 54 -0.594003 2 S py 91 0.593989 3 S py 65 0.481327 2 S pz 102 -0.481315 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699220D+01 MO Center= -4.1D-05, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700892 2 S py 94 -0.700875 3 S py 58 0.674486 2 S pz 95 -0.674469 3 S pz 54 -0.617147 2 S py 91 0.617131 3 S py 55 -0.593895 2 S pz 92 0.593880 3 S pz 64 -0.481259 2 S py 101 0.481247 3 S py Vector 112 Occ=0.000000D+00 E= 1.714335D+01 MO Center= 3.1D-05, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984222 2 S px 93 0.984227 3 S px 53 -0.857783 2 S px 90 -0.857788 3 S px 63 -0.721214 2 S px 100 -0.721217 3 S px 66 0.504654 2 S px 103 0.504657 3 S px 13 0.395743 1 Pt px 69 -0.274179 2 S px Vector 113 Occ=0.000000D+00 E= 1.735328D+01 MO Center= 4.9D-06, 2.6D-02, 2.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.001087 2 S px 93 -1.001081 3 S px 31 -0.902583 1 Pt dxx 52 0.868389 2 S s 89 0.868387 3 S s 53 -0.859421 2 S px 90 0.859416 3 S px 63 -0.805085 2 S px 100 0.805080 3 S px 66 0.769066 2 S px Vector 114 Occ=0.000000D+00 E= 4.932317D+01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100998 1 Pt pz 11 2.984471 1 Pt py 9 2.351697 1 Pt pz 8 -2.263327 1 Pt py 44 2.014949 1 Pt fyyz 46 2.014950 1 Pt fzzz 39 2.001319 1 Pt fxxz 43 -1.939233 1 Pt fyyy 45 -1.939232 1 Pt fyzz 38 -1.926115 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932491D+01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100751 1 Pt py 12 2.984233 1 Pt pz 8 -2.351713 1 Pt py 9 -2.263342 1 Pt pz 43 -2.015427 1 Pt fyyy 45 -2.015412 1 Pt fyzz 38 -2.001526 1 Pt fxxy 44 -1.939677 1 Pt fyyz 46 -1.939693 1 Pt fzzz 39 -1.926315 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027080D+01 MO Center= 1.6D-05, -1.2D-02, -1.1D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121029 1 Pt px 13 3.338602 1 Pt px 7 -3.274282 1 Pt px 40 -3.156894 1 Pt fxyy 42 -3.156902 1 Pt fxzz 37 -3.049087 1 Pt fxxx 16 -0.441397 1 Pt px 59 -0.344619 2 S s 96 0.344616 3 S s 52 0.238185 2 S s Vector 117 Occ=0.000000D+00 E= 7.954133D+01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390028 1 Pt s 2 -9.888128 1 Pt s 19 -9.581343 1 Pt dxx 22 -9.593629 1 Pt dyy 24 -9.593629 1 Pt dzz 3 -9.029948 1 Pt s 1 4.699736 1 Pt s 5 -1.057349 1 Pt s 6 -0.704515 1 Pt s 31 0.329081 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942236D+02 MO Center= 5.4D-05, 2.8D-02, 2.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378215 2 S s 85 1.378236 3 S s 49 -1.226909 2 S s 86 -1.226928 3 S s 47 -1.098513 2 S s 84 -1.098530 3 S s 51 0.832355 2 S s 88 0.832368 3 S s 5 0.611099 1 Pt s 50 0.610508 2 S s Vector 119 Occ=0.000000D+00 E= 1.942409D+02 MO Center= -1.9D-05, 2.8D-02, 2.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378389 2 S s 85 -1.378368 3 S s 49 -1.227778 2 S s 86 1.227758 3 S s 47 -1.098562 2 S s 84 1.098545 3 S s 51 0.827512 2 S s 88 -0.827499 3 S s 50 0.607883 2 S s 87 -0.607874 3 S s Vector 120 Occ=0.000000D+00 E= 2.981046D+02 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.692674 1 Pt s 2 -4.558466 1 Pt s 19 -3.884706 1 Pt dxx 22 -3.888918 1 Pt dyy 24 -3.888918 1 Pt dzz 3 -3.531431 1 Pt s 1 3.417780 1 Pt s 5 -0.514411 1 Pt s 6 -0.285627 1 Pt s 28 0.152564 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913770D+01 MO Center= 1.3D+00, 2.8D-02, 2.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.573969 3 S s 84 0.360579 3 S s 48 -0.313825 2 S s 47 -0.197152 2 S s Vector 2 Occ=1.000000D+00 E=-8.913770D+01 MO Center= -1.3D+00, 2.8D-02, 2.7D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.573969 2 S s 47 0.360579 2 S s 85 0.313825 3 S s 84 0.197151 3 S s Vector 3 Occ=1.000000D+00 E=-8.218190D+00 MO Center= 1.8D-01, 2.8D-02, 2.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 -0.433678 3 S s 50 0.401693 2 S s 86 -0.382190 3 S s 49 0.354006 2 S s 85 0.235160 3 S s 48 -0.217819 2 S s 84 0.087744 3 S s 47 -0.081274 2 S s Vector 4 Occ=1.000000D+00 E=-8.218188D+00 MO Center= -1.8D-01, 2.8D-02, 2.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.433749 2 S s 87 0.401769 3 S s 49 0.382199 2 S s 86 0.354016 3 S s 48 -0.235161 2 S s 85 -0.217820 3 S s 47 -0.087744 2 S s 84 -0.081274 3 S s Vector 5 Occ=1.000000D+00 E=-6.175668D+00 MO Center= 2.5D-02, 2.8D-02, 2.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.502673 3 S px 56 0.497243 2 S px 90 -0.268807 3 S px 53 0.265904 2 S px 100 -0.042679 3 S px 63 0.042225 2 S px Vector 6 Occ=1.000000D+00 E=-6.175660D+00 MO Center= -2.5D-02, 2.8D-02, 2.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.502788 2 S px 93 0.497359 3 S px 53 0.268798 2 S px 90 0.265895 3 S px 63 0.042028 2 S px 100 0.041567 3 S px Vector 7 Occ=1.000000D+00 E=-6.174152D+00 MO Center= 4.1D-01, 2.8D-02, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.391360 3 S py 95 0.376765 3 S pz 57 -0.326834 2 S py 58 -0.314648 2 S pz 91 0.208685 3 S py 92 0.200903 3 S pz 54 -0.174279 2 S py 55 -0.167781 2 S pz 101 0.032601 3 S py 102 0.031385 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174151D+00 MO Center= -4.1D-01, 2.8D-02, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.391362 2 S py 58 0.376769 2 S pz 94 0.326848 3 S py 95 0.314641 3 S pz 54 0.208684 2 S py 55 0.200903 2 S pz 91 0.174283 3 S py 92 0.167774 3 S pz 64 0.032579 2 S py 65 0.031364 2 S pz Vector 9 Occ=1.000000D+00 E=-6.174150D+00 MO Center= 3.5D-01, 2.8D-02, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.386888 3 S pz 94 0.372452 3 S py 58 0.332453 2 S pz 57 -0.320068 2 S py 92 -0.206301 3 S pz 91 0.198603 3 S py 55 0.177275 2 S pz 54 -0.170670 2 S py 102 -0.032229 3 S pz 101 0.031026 3 S py Vector 10 Occ=1.000000D+00 E=-6.174150D+00 MO Center= -3.5D-01, 2.8D-02, 2.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.386892 2 S pz 57 0.372457 2 S py 95 -0.332469 3 S pz 94 0.320062 3 S py 55 -0.206300 2 S pz 54 0.198603 2 S py 92 -0.177280 3 S pz 91 0.170664 3 S py 65 -0.032206 2 S pz 64 0.031005 2 S py Vector 11 Occ=1.000000D+00 E=-4.217788D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031013 1 Pt s 2 -0.899751 1 Pt s 1 0.304430 1 Pt s 4 0.304899 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466576D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355303 1 Pt py 12 0.341934 1 Pt pz 8 0.330612 1 Pt py 9 0.318172 1 Pt pz 14 0.083654 1 Pt py 15 0.080506 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466352D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355300 1 Pt pz 11 -0.341931 1 Pt py 9 0.330615 1 Pt pz 8 -0.318175 1 Pt py 15 0.083678 1 Pt pz 14 -0.080529 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.441968D+00 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489058 1 Pt px 7 0.457654 1 Pt px 13 0.124060 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986786D-01 MO Center= 6.4D-06, 2.1D-02, 2.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460422 2 S s 88 0.460419 3 S s 50 -0.238262 2 S s 87 -0.238261 3 S s 52 0.210853 2 S s 89 0.210851 3 S s 49 -0.152666 2 S s 86 -0.152666 3 S s 3 -0.148709 1 Pt s 25 0.125849 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.752353D-01 MO Center= 3.1D-05, 2.7D-02, 2.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492837 2 S s 88 -0.492839 3 S s 50 -0.253410 2 S s 87 0.253412 3 S s 52 0.216771 2 S s 89 -0.216772 3 S s 49 -0.162515 2 S s 86 0.162516 3 S s 10 0.082831 1 Pt px 48 0.074623 2 S s Vector 17 Occ=1.000000D+00 E=-6.177243D-01 MO Center= 1.3D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415788 1 Pt dxx 25 0.295142 1 Pt dxx 66 0.276222 2 S px 103 -0.276222 3 S px 22 -0.217016 1 Pt dyy 24 -0.216969 1 Pt dzz 51 -0.170558 2 S s 88 -0.170557 3 S s 3 -0.158023 1 Pt s 63 0.142982 2 S px Vector 18 Occ=1.000000D+00 E=-5.752069D-01 MO Center= 2.0D-05, -1.0D-02, -9.7D-03, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228046 1 Pt dyz 29 0.591863 1 Pt dyz 35 0.174444 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.655626D-01 MO Center= 6.4D-06, -2.0D-03, -1.9D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.755344 1 Pt dxy 21 0.726911 1 Pt dxz 26 0.399666 1 Pt dxy 27 0.384621 1 Pt dxz 32 0.142155 1 Pt dxy 33 0.136804 1 Pt dxz 67 -0.105140 2 S py 104 0.105138 3 S py 68 -0.101182 2 S pz 105 0.101180 3 S pz Vector 20 Occ=1.000000D+00 E=-5.653160D-01 MO Center= 1.4D-05, -5.7D-03, -5.5D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756261 1 Pt dxz 20 0.727793 1 Pt dxy 27 -0.400162 1 Pt dxz 26 0.385099 1 Pt dxy 33 -0.142408 1 Pt dxz 32 0.137047 1 Pt dxy 68 0.106075 2 S pz 105 -0.106074 3 S pz 67 -0.102082 2 S py 104 0.102082 3 S py Vector 21 Occ=1.000000D+00 E=-5.459344D-01 MO Center= 1.4D-05, -9.4D-03, -9.1D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606388 1 Pt dyy 24 -0.606388 1 Pt dzz 28 0.298222 1 Pt dyy 30 -0.298222 1 Pt dzz 34 0.097833 1 Pt dyy 36 -0.097833 1 Pt dzz 23 -0.046523 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.104513D-01 MO Center= 4.5D-05, 1.8D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.427426 2 S px 103 0.427430 3 S px 63 0.207528 2 S px 100 0.207530 3 S px 69 0.181913 2 S px 106 0.181914 3 S px 10 0.170289 1 Pt px 56 -0.142005 2 S px 93 -0.142006 3 S px 16 -0.134762 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.041981D-01 MO Center= -6.5D-06, 4.3D-03, 4.1D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459006 1 Pt s 5 -0.461125 1 Pt s 19 0.454924 1 Pt dxx 2 -0.262429 1 Pt s 22 -0.206954 1 Pt dyy 24 -0.207068 1 Pt dzz 25 0.187305 1 Pt dxx 6 -0.182987 1 Pt s 28 -0.157741 1 Pt dyy 30 -0.157790 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103152D-01 MO Center= 3.4D-05, 1.3D-02, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291224 2 S py 104 0.291226 3 S py 68 0.280266 2 S pz 105 0.280268 3 S pz 70 0.172403 2 S py 107 0.172405 3 S py 71 0.165916 2 S pz 108 0.165917 3 S pz 64 0.139586 2 S py 101 0.139587 3 S py Vector 25 Occ=0.000000D+00 E=-4.103094D-01 MO Center= 3.0D-05, 2.2D-02, 2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291487 2 S pz 105 -0.291489 3 S pz 67 0.280519 2 S py 104 0.280520 3 S py 71 -0.172857 2 S pz 108 -0.172858 3 S pz 70 0.166353 2 S py 107 0.166354 3 S py 65 -0.139660 2 S pz 102 -0.139661 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672593D-01 MO Center= 6.0D-06, 2.2D-02, 2.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413792 1 Pt dxy 21 0.398213 1 Pt dxz 67 0.287023 2 S py 104 -0.287021 3 S py 68 0.276217 2 S pz 105 -0.276215 3 S pz 26 0.192935 1 Pt dxy 27 0.185671 1 Pt dxz 70 0.184982 2 S py 107 -0.184981 3 S py Vector 27 Occ=0.000000D+00 E=-3.672272D-01 MO Center= 8.3D-06, 2.3D-02, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413747 1 Pt dxz 20 0.398170 1 Pt dxy 68 -0.287384 2 S pz 105 0.287383 3 S pz 67 0.276565 2 S py 104 -0.276563 3 S py 27 -0.192864 1 Pt dxz 26 0.185603 1 Pt dxy 71 -0.185211 2 S pz 108 0.185210 3 S pz Vector 28 Occ=0.000000D+00 E=-2.084580D-01 MO Center= 1.9D-05, -5.8D-02, -5.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.331997 1 Pt s 5 0.741891 1 Pt s 19 0.354851 1 Pt dxx 69 -0.353938 2 S px 106 0.353938 3 S px 66 -0.312442 2 S px 103 0.312442 3 S px 3 -0.309884 1 Pt s 52 -0.302972 2 S s 89 -0.302972 3 S s Vector 29 Occ=0.000000D+00 E=-1.751810D-01 MO Center= 1.6D-05, -1.1D-02, -1.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.765083 1 Pt pz 17 0.736262 1 Pt py 15 -0.240819 1 Pt pz 14 0.231748 1 Pt py 12 0.200756 1 Pt pz 11 -0.193194 1 Pt py 71 0.162017 2 S pz 108 0.162017 3 S pz 70 -0.155914 2 S py 107 -0.155914 3 S py Vector 30 Occ=0.000000D+00 E=-1.749842D-01 MO Center= 1.7D-05, 6.3D-02, 6.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.763259 1 Pt py 18 0.734507 1 Pt pz 6 0.250195 1 Pt s 14 0.239557 1 Pt py 15 0.230533 1 Pt pz 11 -0.199785 1 Pt py 12 -0.192259 1 Pt pz 70 -0.161655 2 S py 107 -0.161654 3 S py 71 -0.155565 2 S pz Vector 31 Occ=0.000000D+00 E=-1.142514D-01 MO Center= 2.4D-05, -7.0D-03, -6.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.478897 2 S s 96 -1.478903 3 S s 16 0.475397 1 Pt px 52 -0.376751 2 S s 89 0.376754 3 S s 69 0.311758 2 S px 106 0.311760 3 S px 51 -0.243660 2 S s 88 0.243660 3 S s 50 0.093759 2 S s Vector 32 Occ=0.000000D+00 E=-1.062111D-01 MO Center= 1.1D-05, 1.4D-02, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.449778 2 S s 96 1.449773 3 S s 4 -0.769070 1 Pt s 31 -0.758521 1 Pt dxx 34 -0.556177 1 Pt dyy 36 -0.556177 1 Pt dzz 69 0.463768 2 S px 106 -0.463767 3 S px 3 0.440010 1 Pt s 28 -0.439189 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.653520D-02 MO Center= 7.9D-05, -1.2D-01, -1.2D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.822780 2 S py 98 0.822785 3 S py 62 0.799365 2 S pz 99 0.799369 3 S pz 6 -0.600920 1 Pt s 17 -0.568188 1 Pt py 18 -0.551978 1 Pt pz 60 0.422133 2 S px 97 -0.422229 3 S px 70 -0.249236 2 S py Vector 34 Occ=0.000000D+00 E=-6.635257D-02 MO Center= 3.2D-05, 4.4D-02, 4.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.862891 2 S pz 99 -0.862895 3 S pz 61 0.837600 2 S py 98 0.837604 3 S py 18 0.591459 1 Pt pz 17 -0.574163 1 Pt py 71 0.261970 2 S pz 108 0.261972 3 S pz 70 -0.254283 2 S py 107 -0.254285 3 S py Vector 35 Occ=0.000000D+00 E=-6.437377D-02 MO Center= -3.2D-05, 2.2D-01, 2.2D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.320765 2 S px 97 1.320740 3 S px 6 1.214433 1 Pt s 69 0.431180 2 S px 106 -0.431189 3 S px 59 -0.329508 2 S s 96 -0.329465 3 S s 52 0.279022 2 S s 89 0.279035 3 S s 61 0.257379 2 S py Vector 36 Occ=0.000000D+00 E=-5.566744D-02 MO Center= 4.2D-05, 2.5D-02, 2.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.846561 2 S py 98 -0.846566 3 S py 62 0.823459 2 S pz 99 -0.823464 3 S pz 70 -0.313284 2 S py 107 0.313286 3 S py 71 -0.304761 2 S pz 108 0.304763 3 S pz 60 -0.215771 2 S px 97 -0.215808 3 S px Vector 37 Occ=0.000000D+00 E=-5.552423D-02 MO Center= 3.8D-06, 2.8D-02, 2.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.852797 2 S pz 99 0.852792 3 S pz 61 0.829378 2 S py 98 -0.829374 3 S py 71 0.317472 2 S pz 108 -0.317471 3 S pz 70 -0.308728 2 S py 107 0.308727 3 S py 68 0.114637 2 S pz 105 -0.114636 3 S pz Vector 38 Occ=0.000000D+00 E=-4.916695D-02 MO Center= -1.9D-05, 8.7D-02, 8.3D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.910169 2 S s 96 -1.910155 3 S s 60 1.767203 2 S px 97 1.767189 3 S px 16 1.571234 1 Pt px 78 -0.154113 2 S dxx 115 0.154114 3 S dxx 66 -0.145832 2 S px 103 -0.145830 3 S px 61 0.101626 2 S py Vector 39 Occ=0.000000D+00 E= 3.106036D-02 MO Center= 9.0D-06, -8.5D-02, -8.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.204992 1 Pt px 59 4.657774 2 S s 96 -4.657731 3 S s 69 1.783727 2 S px 106 1.783714 3 S px 52 1.512941 2 S s 89 -1.512917 3 S s 60 0.923653 2 S px 97 0.923641 3 S px 78 -0.214488 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.684419D-02 MO Center= 1.5D-05, -7.7D-03, -7.4D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.836827 1 Pt dyz 29 -0.569068 1 Pt dyz 23 -0.448648 1 Pt dyz 6 -0.347689 1 Pt s 82 0.313594 2 S dyz 119 0.313594 3 S dyz 59 0.102755 2 S s 96 0.102725 3 S s 34 0.086580 1 Pt dyy 76 0.074028 2 S dyz Vector 41 Occ=0.000000D+00 E= 4.847928D-02 MO Center= 1.6D-05, -5.1D-02, -5.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.535273 1 Pt s 59 -6.092052 2 S s 96 -6.092039 3 S s 60 -3.271696 2 S px 97 3.271690 3 S px 4 -3.230638 1 Pt s 34 -2.981711 1 Pt dyy 36 -2.982912 1 Pt dzz 31 -2.692851 1 Pt dxx 25 -1.638043 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.063898D-02 MO Center= 1.5D-05, -7.7D-03, -7.4D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917742 1 Pt dyy 36 -0.917748 1 Pt dzz 28 -0.295196 1 Pt dyy 30 0.295193 1 Pt dzz 22 -0.227321 1 Pt dyy 24 0.227321 1 Pt dzz 81 0.160211 2 S dyy 83 -0.160211 2 S dzz 118 0.160211 3 S dyy 120 -0.160211 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.406484D-02 MO Center= 2.0D-05, 3.8D-03, 3.7D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.490046 1 Pt dxz 32 1.433839 1 Pt dxy 71 -0.499152 2 S pz 108 0.499150 3 S pz 70 0.480322 2 S py 107 -0.480320 3 S py 27 0.422885 1 Pt dxz 26 -0.406933 1 Pt dxy 21 0.375584 1 Pt dxz 20 -0.361417 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.438230D-02 MO Center= 2.2D-05, 4.5D-02, 4.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.490525 1 Pt dxy 33 1.434300 1 Pt dxz 16 0.706474 1 Pt px 70 0.497798 2 S py 107 -0.497796 3 S py 59 0.478657 2 S s 71 0.479023 2 S pz 96 -0.478762 3 S s 108 -0.479021 3 S pz 26 -0.421432 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.232078D-01 MO Center= 4.5D-05, 3.8D-02, 3.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.053244 1 Pt s 52 -3.177319 2 S s 89 -3.177326 3 S s 69 -2.794697 2 S px 106 2.794712 3 S px 60 1.874576 2 S px 97 -1.874603 3 S px 31 1.571403 1 Pt dxx 4 -1.344429 1 Pt s 25 -0.877110 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399951D-01 MO Center= -1.8D-06, 2.1D-02, 2.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.249726 2 S px 97 2.249714 3 S px 59 1.859580 2 S s 96 -1.859563 3 S s 69 -1.671601 2 S px 106 -1.671590 3 S px 16 1.258795 1 Pt px 52 -0.925399 2 S s 89 0.925366 3 S s 13 -0.759447 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.531963D-01 MO Center= 1.8D-05, 2.5D-02, 2.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.297396 2 S pz 108 -1.297395 3 S pz 70 1.238090 2 S py 107 1.238090 3 S py 62 0.803404 2 S pz 99 0.803404 3 S pz 61 -0.766658 2 S py 98 -0.766659 3 S py 68 0.474085 2 S pz 105 0.474085 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532495D-01 MO Center= 1.4D-05, 8.6D-02, 8.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.294028 2 S py 107 1.294026 3 S py 71 1.234820 2 S pz 108 1.234817 3 S pz 61 -0.804012 2 S py 98 -0.804011 3 S py 62 -0.767246 2 S pz 99 -0.767245 3 S pz 67 -0.472464 2 S py 104 -0.472463 3 S py Vector 49 Occ=0.000000D+00 E= 1.730594D-01 MO Center= 3.4D-06, 3.6D-02, 3.4D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.474481 1 Pt s 4 -4.642832 1 Pt s 31 -3.601034 1 Pt dxx 34 -2.308424 1 Pt dyy 36 -2.308363 1 Pt dzz 28 -2.211188 1 Pt dyy 30 -2.211197 1 Pt dzz 6 2.177303 1 Pt s 25 -2.061644 1 Pt dxx 69 1.601092 2 S px Vector 50 Occ=0.000000D+00 E= 1.769792D-01 MO Center= 1.6D-05, 3.0D-02, 2.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.478794 2 S pz 108 1.478795 3 S pz 70 1.386187 2 S py 107 -1.386188 3 S py 62 1.132342 2 S pz 99 -1.132340 3 S pz 61 -1.061448 2 S py 98 1.061446 3 S py 68 0.502671 2 S pz 105 -0.502672 3 S pz Vector 51 Occ=0.000000D+00 E= 1.770247D-01 MO Center= 2.3D-05, 5.0D-02, 4.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.477179 2 S py 107 -1.477183 3 S py 71 1.384587 2 S pz 108 -1.384591 3 S pz 61 -1.130583 2 S py 98 1.130575 3 S py 62 -1.059699 2 S pz 99 1.059692 3 S pz 67 -0.502137 2 S py 104 0.502142 3 S py Vector 52 Occ=0.000000D+00 E= 1.984128D-01 MO Center= 1.7D-05, 5.4D-02, 5.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.473597 1 Pt px 59 2.130213 2 S s 96 -2.130213 3 S s 69 1.613774 2 S px 106 1.613769 3 S px 52 -1.120960 2 S s 89 1.120972 3 S s 78 0.665439 2 S dxx 115 -0.665441 3 S dxx 13 -0.522838 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018170D-01 MO Center= -1.4D-05, 2.6D-02, 2.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.091634 2 S dyz 119 -1.091593 3 S dyz 76 0.238897 2 S dyz 113 -0.238888 3 S dyz 41 -0.157269 1 Pt fxyz 116 0.036237 3 S dxy 79 0.035823 2 S dxy 117 0.034876 3 S dxz 80 0.034475 2 S dxz 16 0.027755 1 Pt px Vector 54 Occ=0.000000D+00 E= 2.019434D-01 MO Center= 2.5D-06, 2.6D-02, 2.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.545863 2 S dyy 83 -0.545863 2 S dzz 118 -0.545851 3 S dyy 120 0.545851 3 S dzz 75 0.119493 2 S dyy 77 -0.119493 2 S dzz 112 -0.119490 3 S dyy 114 0.119490 3 S dzz 40 -0.076939 1 Pt fxyy 42 0.076939 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.022519D-01 MO Center= 6.9D-05, 6.9D-04, 6.5D-04, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.782194 1 Pt py 6 0.756702 1 Pt s 18 0.753579 1 Pt pz 79 -0.693043 2 S dxy 116 0.693022 3 S dxy 80 -0.667695 2 S dxz 117 0.667675 3 S dxz 14 -0.615296 1 Pt py 15 -0.592796 1 Pt pz 5 0.550804 1 Pt s Vector 56 Occ=0.000000D+00 E= 2.024270D-01 MO Center= 4.2D-05, 1.4D-02, 1.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.781270 1 Pt pz 17 0.752688 1 Pt py 80 0.699859 2 S dxz 117 -0.699844 3 S dxz 79 -0.674250 2 S dxy 116 0.674236 3 S dxy 15 0.619931 1 Pt pz 14 -0.597243 1 Pt py 12 -0.238600 1 Pt pz 11 0.229867 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.438907D-01 MO Center= 6.3D-06, 3.3D-02, 3.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.058371 2 S dyz 119 1.058365 3 S dyz 35 -0.900015 1 Pt dyz 76 0.238788 2 S dyz 113 0.238786 3 S dyz 29 0.221924 1 Pt dyz 23 0.155748 1 Pt dyz 79 0.052087 2 S dxy 116 -0.052088 3 S dxy 80 0.050128 2 S dxz Vector 58 Occ=0.000000D+00 E= 2.444772D-01 MO Center= 6.5D-06, 3.3D-02, 3.1D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.528174 2 S dyy 83 -0.528174 2 S dzz 118 0.528171 3 S dyy 120 -0.528171 3 S dzz 34 -0.457711 1 Pt dyy 36 0.457711 1 Pt dzz 75 0.119195 2 S dyy 77 -0.119195 2 S dzz 112 0.119194 3 S dyy 114 -0.119194 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.497292D-01 MO Center= 6.5D-05, -4.7D-02, -4.5D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.974611 1 Pt s 5 8.579834 1 Pt s 4 -7.708372 1 Pt s 34 -5.975697 1 Pt dyy 36 -5.975825 1 Pt dzz 59 -5.286060 2 S s 96 -5.285816 3 S s 31 -4.742505 1 Pt dxx 25 -3.702707 1 Pt dxx 52 3.680290 2 S s Vector 60 Occ=0.000000D+00 E= 3.575606D-01 MO Center= -4.1D-05, -7.7D-02, -7.4D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.812624 1 Pt px 52 7.751535 2 S s 89 -7.751151 3 S s 59 3.546402 2 S s 96 -3.546872 3 S s 69 2.723979 2 S px 106 2.723882 3 S px 51 -2.065346 2 S s 88 2.065234 3 S s 81 -1.330674 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.712018D-01 MO Center= 2.3D-05, -3.4D-03, -3.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.954695 1 Pt pz 14 1.880731 1 Pt py 12 0.818082 1 Pt pz 11 -0.787126 1 Pt py 18 0.689085 1 Pt pz 17 -0.663007 1 Pt py 39 0.477197 1 Pt fxxz 62 -0.475732 2 S pz 99 -0.475736 3 S pz 38 -0.459140 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.722697D-01 MO Center= 2.1D-05, -3.9D-02, -3.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.902095 1 Pt s 5 2.639216 1 Pt s 4 -2.232115 1 Pt s 14 -1.890305 1 Pt py 15 -1.818746 1 Pt pz 34 -1.685107 1 Pt dyy 36 -1.684787 1 Pt dzz 59 -1.470257 2 S s 96 -1.469927 3 S s 31 -1.295298 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.260914D-01 MO Center= 1.2D-05, 3.4D-03, 3.3D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.066024 1 Pt dxz 32 1.988178 1 Pt dxy 71 -0.913872 2 S pz 108 0.913866 3 S pz 70 0.879440 2 S py 107 -0.879434 3 S py 80 -0.841437 2 S dxz 117 -0.841434 3 S dxz 79 0.809733 2 S dxy 116 0.809730 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.270468D-01 MO Center= 1.2D-05, 5.3D-02, 5.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.075145 1 Pt dxy 33 1.996956 1 Pt dxz 16 1.199639 1 Pt px 52 0.935446 2 S s 89 -0.935819 3 S s 70 0.903139 2 S py 107 -0.903130 3 S py 71 0.869108 2 S pz 108 -0.869099 3 S pz 79 0.836856 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.427854D-01 MO Center= 1.9D-05, 2.8D-02, 2.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.604380 1 Pt s 4 -3.701473 1 Pt s 31 -3.519620 1 Pt dxx 6 2.886347 1 Pt s 28 -1.696131 1 Pt dyy 30 -1.696124 1 Pt dzz 34 -1.349647 1 Pt dyy 36 -1.349707 1 Pt dzz 25 -1.215832 1 Pt dxx 69 -0.541535 2 S px Vector 66 Occ=0.000000D+00 E= 5.558524D-01 MO Center= 3.4D-05, -1.0D-02, -9.7D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.994235 2 S s 89 -8.994227 3 S s 31 8.391764 1 Pt dxx 6 -3.741304 1 Pt s 5 3.585203 1 Pt s 69 -3.273367 2 S px 106 3.273373 3 S px 60 1.646410 2 S px 97 -1.646422 3 S px 51 1.623106 2 S s Vector 67 Occ=0.000000D+00 E= 7.258625D-01 MO Center= 8.3D-06, -2.5D-03, -2.4D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500495 1 Pt px 52 3.240348 2 S s 89 -3.240299 3 S s 69 1.620023 2 S px 106 1.620004 3 S px 10 -1.325354 1 Pt px 16 1.307879 1 Pt px 51 -1.077393 2 S s 88 1.077386 3 S s 37 -0.841738 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.268336D-01 MO Center= 1.4D-05, -1.3D-02, -1.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.294221 1 Pt s 4 -23.629257 1 Pt s 6 15.043168 1 Pt s 25 -12.436009 1 Pt dxx 28 -12.064514 1 Pt dyy 30 -12.064516 1 Pt dzz 31 -9.529960 1 Pt dxx 34 -8.459166 1 Pt dyy 36 -8.459172 1 Pt dzz 3 4.601406 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.088047D+00 MO Center= 1.6D-05, -9.8D-03, -9.4D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892714 1 Pt dyz 23 -1.889203 1 Pt dyz 35 -1.392095 1 Pt dyz 28 0.058973 1 Pt dyy 30 -0.051991 1 Pt dzz 82 0.039855 2 S dyz 119 0.039856 3 S dyz 22 -0.036786 1 Pt dyy 24 0.035684 1 Pt dzz 36 0.028762 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104746D+00 MO Center= 1.6D-05, -9.6D-03, -9.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443206 1 Pt dyy 30 -1.443206 1 Pt dzz 22 -0.948705 1 Pt dyy 24 0.948705 1 Pt dzz 34 -0.690610 1 Pt dyy 36 0.690611 1 Pt dzz 29 -0.110722 1 Pt dyz 23 0.072784 1 Pt dyz 35 0.052983 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140194D+00 MO Center= 4.3D-05, -3.1D-02, -2.9D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.331503 2 S s 89 -5.331600 3 S s 16 3.313179 1 Pt px 81 -1.706038 2 S dyy 83 -1.706047 2 S dzz 118 1.706074 3 S dyy 120 1.706084 3 S dzz 78 -1.544129 2 S dxx 115 1.544159 3 S dxx 69 1.161038 2 S px Vector 72 Occ=0.000000D+00 E= 1.147806D+00 MO Center= 2.3D-05, -3.6D-04, -3.4D-04, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.142886 1 Pt dxz 26 2.062161 1 Pt dxy 21 1.348251 1 Pt dxz 33 1.316678 1 Pt dxz 20 -1.297460 1 Pt dxy 32 -1.267076 1 Pt dxy 68 0.212631 2 S pz 105 -0.212637 3 S pz 65 -0.205776 2 S pz 102 0.205781 3 S pz Vector 73 Occ=0.000000D+00 E= 1.148728D+00 MO Center= 1.4D-05, 5.6D-02, 5.4D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.038924 1 Pt dxy 27 1.962110 1 Pt dxz 52 -1.614356 2 S s 89 1.614374 3 S s 20 -1.278312 1 Pt dxy 32 -1.271607 1 Pt dxy 21 -1.230153 1 Pt dxz 33 -1.223701 1 Pt dxz 16 -1.215075 1 Pt px 81 0.474005 2 S dyy Vector 74 Occ=0.000000D+00 E= 1.160558D+00 MO Center= 1.9D-05, -7.2D-03, -6.9D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.772738 1 Pt fyyz 45 1.602258 1 Pt fyzz 38 -0.631166 1 Pt fxxy 39 -0.607482 1 Pt fxxz 46 -0.386239 1 Pt fzzz 43 -0.321433 1 Pt fyyy 5 0.302535 1 Pt s 52 0.261133 2 S s 89 0.260690 3 S s 6 0.250979 1 Pt s Vector 75 Occ=0.000000D+00 E= 1.160653D+00 MO Center= 1.2D-05, -1.2D-02, -1.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.775806 1 Pt fyzz 44 -1.604684 1 Pt fyyz 39 0.622016 1 Pt fxxz 38 -0.598677 1 Pt fxxy 43 -0.390049 1 Pt fyyy 46 0.325138 1 Pt fzzz 65 -0.128765 2 S pz 68 0.128911 2 S pz 102 -0.128760 3 S pz 105 0.128907 3 S pz Vector 76 Occ=0.000000D+00 E= 1.166050D+00 MO Center= 9.3D-06, -3.0D-02, -2.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.839904 1 Pt fxyz 26 -0.194551 1 Pt dxy 27 -0.187237 1 Pt dxz 32 0.141713 1 Pt dxy 33 0.136385 1 Pt dxz 20 0.118135 1 Pt dxy 21 0.113694 1 Pt dxz 76 0.107652 2 S dyz 113 -0.107647 3 S dyz 42 -0.083009 1 Pt fxzz Vector 77 Occ=0.000000D+00 E= 1.176027D+00 MO Center= 1.1D-05, 1.8D-02, 1.8D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.446932 1 Pt fxxy 39 1.392483 1 Pt fxxz 5 -0.888226 1 Pt s 6 -0.769922 1 Pt s 52 -0.707718 2 S s 89 -0.707635 3 S s 4 0.682639 1 Pt s 46 -0.544480 1 Pt fzzz 43 -0.530445 1 Pt fyyy 31 0.506639 1 Pt dxx Vector 78 Occ=0.000000D+00 E= 1.176084D+00 MO Center= 9.7D-06, -3.5D-03, -3.4D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.457206 1 Pt fxxz 38 1.402369 1 Pt fxxy 43 -0.543820 1 Pt fyyy 46 0.530332 1 Pt fzzz 45 0.395553 1 Pt fyzz 68 -0.314483 2 S pz 105 -0.314479 3 S pz 65 0.312827 2 S pz 102 0.312823 3 S pz 44 -0.306762 1 Pt fyyz Vector 79 Occ=0.000000D+00 E= 1.183001D+00 MO Center= 1.6D-05, -2.1D-02, -2.0D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.924656 1 Pt fxyy 42 -1.924656 1 Pt fxzz 41 -0.147663 1 Pt fxyz 27 0.108608 1 Pt dxz 26 -0.104525 1 Pt dxy 33 -0.087245 1 Pt dxz 32 0.083965 1 Pt dxy 21 -0.064310 1 Pt dxz 20 0.061893 1 Pt dxy 75 0.055263 2 S dyy Vector 80 Occ=0.000000D+00 E= 1.227772D+00 MO Center= -9.5D-06, -2.5D-02, -2.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.347518 1 Pt s 5 10.745200 1 Pt s 4 -7.797340 1 Pt s 52 6.528284 2 S s 89 6.528157 3 S s 25 -4.458621 1 Pt dxx 34 -4.006411 1 Pt dyy 36 -4.006471 1 Pt dzz 31 -3.774542 1 Pt dxx 28 -3.331619 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.334142D+00 MO Center= 3.4D-05, 2.8D-02, 2.7D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.904244 2 S s 89 -5.904310 3 S s 16 2.119952 1 Pt px 78 -1.999976 2 S dxx 115 1.999993 3 S dxx 81 -1.968485 2 S dyy 83 -1.968476 2 S dzz 118 1.968503 3 S dyy 120 1.968493 3 S dzz 50 -0.809889 2 S s Vector 82 Occ=0.000000D+00 E= 1.464882D+00 MO Center= 1.0D-04, 2.6D-02, 2.5D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993610 2 S pz 105 0.993647 3 S pz 67 0.955565 2 S py 104 -0.955601 3 S py 65 0.891351 2 S pz 102 -0.891384 3 S pz 64 -0.857221 2 S py 101 0.857254 3 S py 71 0.821633 2 S pz 108 -0.821659 3 S pz Vector 83 Occ=0.000000D+00 E= 1.465004D+00 MO Center= 1.1D-04, 2.3D-02, 2.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993131 2 S py 104 -0.993174 3 S py 68 0.955104 2 S pz 105 -0.955145 3 S pz 64 -0.890833 2 S py 101 0.890871 3 S py 65 -0.856723 2 S pz 102 0.856759 3 S pz 70 -0.821084 2 S py 107 0.821113 3 S py Vector 84 Occ=0.000000D+00 E= 1.478222D+00 MO Center= -7.8D-05, 3.3D-02, 3.2D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.943262 2 S py 104 0.943217 3 S py 68 0.907890 2 S pz 105 0.907847 3 S pz 64 -0.845761 2 S py 101 -0.845721 3 S py 65 -0.814045 2 S pz 102 -0.814007 3 S pz 38 -0.723958 1 Pt fxxy 39 -0.696810 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478425D+00 MO Center= -6.7D-05, 2.3D-02, 2.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942791 2 S pz 105 -0.942752 3 S pz 67 0.907437 2 S py 104 0.907400 3 S py 65 0.845401 2 S pz 102 0.845366 3 S pz 64 -0.813699 2 S py 101 -0.813665 3 S py 39 0.726463 1 Pt fxxz 38 -0.699220 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.531400D+00 MO Center= 8.5D-06, -6.4D-03, -6.2D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.656622 1 Pt s 4 -11.493976 1 Pt s 31 -8.072987 1 Pt dxx 6 8.020527 1 Pt s 52 6.908931 2 S s 89 6.908897 3 S s 28 -6.414813 1 Pt dyy 30 -6.414819 1 Pt dzz 25 -3.910285 1 Pt dxx 34 -3.685315 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743102D+00 MO Center= 5.2D-05, 1.7D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.092231 2 S s 89 -3.092265 3 S s 16 1.499630 1 Pt px 69 1.412774 2 S px 106 1.412794 3 S px 66 -1.289199 2 S px 103 -1.289225 3 S px 81 -1.061792 2 S dyy 83 -1.061813 2 S dzz 118 1.061806 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825156D+00 MO Center= -1.6D-05, 2.1D-02, 2.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.762342 1 Pt s 4 -5.511736 1 Pt s 28 -3.732910 1 Pt dyy 30 -3.732965 1 Pt dzz 6 3.200534 1 Pt s 34 -1.954105 1 Pt dyy 36 -1.954096 1 Pt dzz 31 -1.833328 1 Pt dxx 25 -1.749849 1 Pt dxx 52 1.627926 2 S s Vector 89 Occ=0.000000D+00 E= 1.870975D+00 MO Center= 6.9D-05, 2.8D-02, 2.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.350998 2 S dyz 113 -1.351028 3 S dyz 82 -0.838550 2 S dyz 119 0.838570 3 S dyz 41 -0.357478 1 Pt fxyz 73 0.029822 2 S dxy 110 0.029824 3 S dxy 74 0.028701 2 S dxz 111 0.028702 3 S dxz 77 -0.026431 2 S dzz Vector 90 Occ=0.000000D+00 E= 1.871146D+00 MO Center= 7.0D-05, 2.8D-02, 2.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675390 2 S dyy 77 -0.675390 2 S dzz 112 -0.675405 3 S dyy 114 0.675405 3 S dzz 81 -0.419297 2 S dyy 83 0.419297 2 S dzz 118 0.419307 3 S dyy 120 -0.419307 3 S dzz 40 -0.182771 1 Pt fxyy 42 0.182771 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883637D+00 MO Center= -3.4D-05, 2.7D-02, 2.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356714 2 S dyz 113 1.356684 3 S dyz 82 -0.864322 2 S dyz 119 -0.864304 3 S dyz 35 0.234121 1 Pt dyz 29 -0.110276 1 Pt dyz 23 0.034931 1 Pt dyz 75 0.026327 2 S dyy 112 0.026326 3 S dyy 77 -0.025753 2 S dzz Vector 92 Occ=0.000000D+00 E= 1.883689D+00 MO Center= -3.4D-05, 2.7D-02, 2.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678353 2 S dyy 77 -0.678353 2 S dzz 112 0.678338 3 S dyy 114 -0.678338 3 S dzz 81 -0.432183 2 S dyy 83 0.432183 2 S dzz 118 -0.432174 3 S dyy 120 0.432173 3 S dzz 34 0.117182 1 Pt dyy 36 -0.117184 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959834D+00 MO Center= 4.4D-05, 2.4D-02, 2.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940480 2 S dxz 111 0.940492 3 S dxz 73 0.905055 2 S dxy 110 -0.905066 3 S dxy 39 -0.806304 1 Pt fxxz 38 0.775933 1 Pt fxxy 80 0.668188 2 S dxz 117 -0.668197 3 S dxz 79 -0.643019 2 S dxy 116 0.643027 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.960774D+00 MO Center= 4.4D-05, 2.4D-02, 2.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.938290 2 S dxy 110 -0.938302 3 S dxy 74 0.902947 2 S dxz 111 -0.902958 3 S dxz 38 0.800958 1 Pt fxxy 39 0.770788 1 Pt fxxz 79 -0.668066 2 S dxy 116 0.668075 3 S dxy 5 0.652458 1 Pt s 80 -0.642901 2 S dxz Vector 95 Occ=0.000000D+00 E= 2.025673D+00 MO Center= -7.8D-06, 2.6D-02, 2.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991383 2 S dxz 111 -0.991371 3 S dxz 73 0.954058 2 S dxy 110 0.954047 3 S dxy 80 0.824759 2 S dxz 117 0.824750 3 S dxz 79 -0.793708 2 S dxy 116 -0.793699 3 S dxy 33 0.617437 1 Pt dxz 32 -0.594191 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025832D+00 MO Center= -8.8D-06, 2.5D-02, 2.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990734 2 S dxy 110 0.990722 3 S dxy 74 0.953434 2 S dxz 111 0.953423 3 S dxz 79 -0.824485 2 S dxy 116 -0.824475 3 S dxy 80 -0.793444 2 S dxz 117 -0.793435 3 S dxz 32 -0.620813 1 Pt dxy 33 -0.597440 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173669D+00 MO Center= 1.6D-05, -9.7D-03, -9.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.278589 1 Pt pz 14 3.154227 1 Pt py 46 1.972340 1 Pt fzzz 44 1.958350 1 Pt fyyz 43 -1.898085 1 Pt fyyy 45 -1.882390 1 Pt fyzz 39 1.777079 1 Pt fxxz 38 -1.709671 1 Pt fxxy 12 0.666692 1 Pt pz 11 -0.641403 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.173741D+00 MO Center= 1.6D-05, -1.4D-02, -1.3D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.276354 1 Pt py 15 3.152075 1 Pt pz 43 -1.970706 1 Pt fyyy 45 -1.956249 1 Pt fyzz 46 -1.896531 1 Pt fzzz 44 -1.880312 1 Pt fyyz 38 -1.778387 1 Pt fxxy 39 -1.710930 1 Pt fxxz 11 -0.666162 1 Pt py 12 -0.640893 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.224095D+00 MO Center= 1.8D-05, 2.1D-02, 2.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.980742 1 Pt px 52 1.469759 2 S s 89 -1.469763 3 S s 13 1.351884 1 Pt px 59 1.059439 2 S s 96 -1.059426 3 S s 51 -0.739633 2 S s 88 0.739626 3 S s 78 0.735280 2 S dxx 115 -0.735272 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.367007D+00 MO Center= 1.2D-05, 6.1D-03, 5.9D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.751158 1 Pt s 4 -4.358094 1 Pt s 28 -3.443707 1 Pt dyy 30 -3.443754 1 Pt dzz 52 -2.539113 2 S s 89 -2.539102 3 S s 66 -1.684802 2 S px 103 1.684786 3 S px 6 1.634372 1 Pt s 25 -1.488997 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508788D+00 MO Center= 2.4D-05, -8.7D-03, -8.4D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.159159 1 Pt px 40 -3.991193 1 Pt fxyy 42 -3.991283 1 Pt fxzz 37 -2.964085 1 Pt fxxx 10 -1.809443 1 Pt px 16 -0.777249 1 Pt px 66 0.672488 2 S px 103 0.672499 3 S px 78 0.637672 2 S dxx 115 -0.637684 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.540857D+00 MO Center= 1.2D-05, -1.1D-03, -1.1D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.621128 1 Pt s 25 -6.327879 1 Pt dxx 28 -5.486698 1 Pt dyy 30 -5.486679 1 Pt dzz 3 -4.492375 1 Pt s 31 -3.360589 1 Pt dxx 6 2.222034 1 Pt s 34 -2.158901 1 Pt dyy 36 -2.158902 1 Pt dzz 52 1.321559 2 S s Vector 103 Occ=0.000000D+00 E= 3.604678D+00 MO Center= 4.8D-05, 2.6D-02, 2.5D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.944252 1 Pt s 6 5.901961 1 Pt s 51 5.536910 2 S s 88 5.536982 3 S s 52 5.255446 2 S s 89 5.255514 3 S s 4 -4.466750 1 Pt s 28 -2.715566 1 Pt dyy 30 -2.715574 1 Pt dzz 31 -2.577035 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619104D+00 MO Center= -1.2D-05, 2.5D-02, 2.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.709990 2 S s 89 -5.709914 3 S s 51 5.417597 2 S s 88 -5.417525 3 S s 81 -2.585830 2 S dyy 83 -2.585817 2 S dzz 118 2.585796 3 S dyy 120 2.585783 3 S dzz 78 -2.487666 2 S dxx 115 2.487632 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198977D+01 MO Center= 5.2D-05, 2.7D-02, 2.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649571 2 S s 88 3.649625 3 S s 5 2.663189 1 Pt s 6 2.465562 1 Pt s 52 2.405690 2 S s 89 2.405725 3 S s 49 -2.251152 2 S s 86 -2.251186 3 S s 4 -1.860930 1 Pt s 72 -1.687739 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200742D+01 MO Center= -1.7D-05, 2.7D-02, 2.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629797 2 S s 88 -3.629743 3 S s 52 2.579089 2 S s 89 -2.579050 3 S s 49 -2.252260 2 S s 86 2.252226 3 S s 72 -1.708029 2 S dxx 75 -1.700536 2 S dyy 77 -1.700537 2 S dzz 109 1.708003 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313654D+01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.030810 1 Pt s 3 -13.984706 1 Pt s 19 -11.334399 1 Pt dxx 22 -11.375441 1 Pt dyy 24 -11.375441 1 Pt dzz 2 -6.333241 1 Pt s 1 2.405414 1 Pt s 5 1.789634 1 Pt s 25 -0.841176 1 Pt dxx 6 -0.809059 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701116D+01 MO Center= 6.6D-05, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700383 2 S pz 95 -0.700398 3 S pz 57 0.673912 2 S py 94 0.673926 3 S py 55 0.617286 2 S pz 92 0.617299 3 S pz 54 -0.593955 2 S py 91 -0.593968 3 S py 65 0.479595 2 S pz 102 0.479605 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701120D+01 MO Center= 7.1D-05, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700019 2 S py 94 0.700035 3 S py 58 0.673562 2 S pz 95 0.673577 3 S pz 54 -0.616963 2 S py 91 -0.616977 3 S py 55 -0.593645 2 S pz 92 -0.593659 3 S pz 64 -0.479355 2 S py 101 -0.479366 3 S py Vector 110 Occ=0.000000D+00 E= 1.702058D+01 MO Center= -3.1D-05, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700932 2 S pz 95 0.700917 3 S pz 57 0.674467 2 S py 94 -0.674453 3 S py 55 0.617352 2 S pz 92 -0.617339 3 S pz 54 -0.594043 2 S py 91 0.594031 3 S py 65 0.481912 2 S pz 102 -0.481902 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702066D+01 MO Center= -3.5D-05, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700843 2 S py 94 -0.700827 3 S py 58 0.674381 2 S pz 95 -0.674366 3 S pz 54 -0.617270 2 S py 91 0.617255 3 S py 55 -0.593964 2 S pz 92 0.593950 3 S pz 64 -0.481869 2 S py 101 0.481858 3 S py Vector 112 Occ=0.000000D+00 E= 1.715232D+01 MO Center= 3.0D-05, 2.8D-02, 2.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984250 2 S px 93 0.984255 3 S px 53 -0.857841 2 S px 90 -0.857846 3 S px 63 -0.721600 2 S px 100 -0.721604 3 S px 66 0.504752 2 S px 103 0.504754 3 S px 13 0.395625 1 Pt px 69 -0.274102 2 S px Vector 113 Occ=0.000000D+00 E= 1.736221D+01 MO Center= 5.1D-06, 2.6D-02, 2.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.001075 2 S px 93 -1.001070 3 S px 31 -0.902145 1 Pt dxx 52 0.868077 2 S s 89 0.868074 3 S s 53 -0.859444 2 S px 90 0.859439 3 S px 63 -0.805439 2 S px 100 0.805435 3 S px 66 0.769139 2 S px Vector 114 Occ=0.000000D+00 E= 4.935444D+01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100989 1 Pt pz 11 2.984370 1 Pt py 9 2.351682 1 Pt pz 8 -2.263243 1 Pt py 44 2.015236 1 Pt fyyz 46 2.015195 1 Pt fzzz 39 2.001507 1 Pt fxxz 43 -1.939408 1 Pt fyyy 45 -1.939454 1 Pt fyzz 38 -1.926236 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935624D+01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100741 1 Pt py 12 2.984132 1 Pt pz 8 -2.351699 1 Pt py 9 -2.263258 1 Pt pz 43 -2.015673 1 Pt fyyy 45 -2.015701 1 Pt fyzz 38 -2.001714 1 Pt fxxy 44 -1.939899 1 Pt fyyz 46 -1.939869 1 Pt fzzz 39 -1.926436 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026993D+01 MO Center= 1.6D-05, -1.2D-02, -1.1D-02, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121015 1 Pt px 13 3.338598 1 Pt px 7 -3.274295 1 Pt px 40 -3.156880 1 Pt fxyy 42 -3.156889 1 Pt fxzz 37 -3.049054 1 Pt fxxx 16 -0.441390 1 Pt px 59 -0.344626 2 S s 96 0.344623 3 S s 52 0.238227 2 S s Vector 117 Occ=0.000000D+00 E= 7.955807D+01 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389213 1 Pt s 2 -9.888191 1 Pt s 19 -9.581101 1 Pt dxx 22 -9.593370 1 Pt dyy 24 -9.593370 1 Pt dzz 3 -9.029588 1 Pt s 1 4.699923 1 Pt s 5 -1.057453 1 Pt s 6 -0.704614 1 Pt s 31 0.329110 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942345D+02 MO Center= 5.3D-05, 2.8D-02, 2.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378227 2 S s 85 1.378248 3 S s 49 -1.226923 2 S s 86 -1.226942 3 S s 47 -1.098506 2 S s 84 -1.098522 3 S s 51 0.832414 2 S s 88 0.832426 3 S s 5 0.611097 1 Pt s 50 0.610525 2 S s Vector 119 Occ=0.000000D+00 E= 1.942518D+02 MO Center= -1.7D-05, 2.8D-02, 2.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378401 2 S s 85 -1.378380 3 S s 49 -1.227791 2 S s 86 1.227772 3 S s 47 -1.098554 2 S s 84 1.098538 3 S s 51 0.827567 2 S s 88 -0.827555 3 S s 50 0.607901 2 S s 87 -0.607892 3 S s Vector 120 Occ=0.000000D+00 E= 2.982057D+02 MO Center= 1.6D-05, -1.1D-02, -1.1D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.689792 1 Pt s 2 -4.557548 1 Pt s 19 -3.883832 1 Pt dxx 22 -3.888035 1 Pt dyy 24 -3.888035 1 Pt dzz 3 -3.530601 1 Pt s 1 3.417341 1 Pt s 5 -0.514308 1 Pt s 6 -0.285570 1 Pt s 28 0.152534 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 9 10 7 8 5 6 overlap 0.999 0.999 1.000 1.000 0.999 0.999 0.999 0.999 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.931 0.931 0.988 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.990 0.996 0.998 0.929 0.928 0.993 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.983 0.997 0.985 0.994 0.996 0.994 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.996 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.997 0.996 0.926 0.953 0.902 0.941 0.948 0.983 0.998 0.997 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.994 0.998 0.997 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.995 0.999 0.995 0.966 0.968 1.000 0.999 0.937 0.969 0.969 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 0.999 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7595 (Exact = 3.7500) center of mass -------------- x = 0.00003083 y = -0.00332156 z = -0.00319649 moments of inertia (a.u.) ------------------ 0.503102211725 0.000149331339 0.000143708450 0.000149331339 1228.980644281626 -0.251365939426 0.000143708450 -0.251365939426 1228.999944370477 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000043 -0.000840 -0.000727 0.001611 1 0 1 0 0.014255 -0.723442 -0.543572 1.281268 1 0 0 1 0.013718 -0.696201 -0.523104 1.233023 2 2 0 0 -18.692299 -353.597201 -280.001167 614.906069 2 1 1 0 0.000006 0.000030 0.000013 -0.000037 2 1 0 1 0.000005 0.000029 0.000012 -0.000035 2 0 2 0 -32.668815 -19.155426 -13.608714 0.095324 2 0 1 1 0.005059 -0.044819 -0.041857 0.091735 2 0 0 2 -32.669204 -19.151984 -13.605500 0.088281 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000030 -0.021512 -0.020702 -0.000001 -0.000140 -0.000135 2 S -4.383551 0.052141 0.050177 0.000105 0.000070 0.000068 3 S 4.383618 0.052139 0.050176 -0.000105 0.000070 0.000067 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.04 | 0.70 | ---------------------------------------- | WALL | 0.05 | 0.80 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 5 -915.43299623 -2.9D-06 0.00014 0.00009 0.00323 0.00568 143.4 ok ok NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 144.6 Time prior to 1st pass: 144.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4329896694 -1.08D+03 5.29D-05 8.78D-05 145.7 5.57D-05 4.41D-06 d= 0,ls=0.0,diis 2 -915.4329984086 -8.74D-06 8.29D-06 1.51D-07 146.6 1.85D-05 2.49D-07 d= 0,ls=0.0,diis 3 -915.4329993217 -9.13D-07 4.84D-06 8.39D-08 147.5 8.68D-06 9.38D-08 Total DFT energy = -915.432999321744 One electron energy = -1616.133520507730 Coulomb energy = 602.881823465116 Exchange-Corr. energy = -62.736892164731 Nuclear repulsion energy = 160.555589885602 Numeric. integr. density = 48.999999951814 Total iterative time = 2.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914948D+01 MO Center= 2.3D+00, 2.6D-02, 2.5D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.653913 3 S s 84 0.410739 3 S s Vector 2 Occ=1.000000D+00 E=-8.914948D+01 MO Center= -2.3D+00, 2.6D-02, 2.5D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.653913 2 S s 47 0.410739 2 S s Vector 3 Occ=1.000000D+00 E=-8.228848D+00 MO Center= 2.0D+00, 2.6D-02, 2.5D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.565855 3 S s 86 0.501955 3 S s 85 -0.308117 3 S s 50 -0.163584 2 S s 49 -0.145143 2 S s 84 -0.114950 3 S s 48 0.089096 2 S s 47 0.033240 2 S s 88 0.026016 3 S s Vector 4 Occ=1.000000D+00 E=-8.228845D+00 MO Center= -2.0D+00, 2.6D-02, 2.5D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.565882 2 S s 49 0.501958 2 S s 48 -0.308117 2 S s 87 0.163677 3 S s 86 0.145155 3 S s 47 -0.114950 2 S s 85 -0.089098 3 S s 84 -0.033240 3 S s 51 0.026061 2 S s Vector 5 Occ=1.000000D+00 E=-6.195863D+00 MO Center= 2.2D+00, 2.6D-02, 2.5D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.503736 3 S pz 94 0.484741 3 S py 92 -0.269762 3 S pz 91 0.259590 3 S py 58 0.075641 2 S pz 57 -0.072789 2 S py 102 -0.042320 3 S pz 101 0.040724 3 S py 55 0.040509 2 S pz 54 -0.038982 2 S py Vector 6 Occ=1.000000D+00 E=-6.195861D+00 MO Center= -2.2D+00, 2.6D-02, 2.5D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.503737 2 S pz 57 0.484742 2 S py 55 -0.269762 2 S pz 54 0.259590 2 S py 95 -0.075646 3 S pz 94 0.072795 3 S py 65 -0.042315 2 S pz 64 0.040720 2 S py 92 -0.040508 3 S pz 91 0.038981 3 S py Vector 7 Occ=1.000000D+00 E=-6.195857D+00 MO Center= 2.2D+00, 2.6D-02, 2.5D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.503436 3 S py 95 0.484453 3 S pz 91 0.269602 3 S py 92 0.259436 3 S pz 57 -0.075642 2 S py 58 -0.072789 2 S pz 101 0.042294 3 S py 54 -0.040510 2 S py 102 0.040700 3 S pz 55 -0.038982 2 S pz Vector 8 Occ=1.000000D+00 E=-6.195855D+00 MO Center= -2.2D+00, 2.6D-02, 2.5D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.503437 2 S py 58 0.484454 2 S pz 54 0.269602 2 S py 55 0.259436 2 S pz 94 0.075647 3 S py 95 0.072795 3 S pz 64 0.042290 2 S py 65 0.040695 2 S pz 91 0.040509 3 S py 92 0.038982 3 S pz Vector 9 Occ=1.000000D+00 E=-6.182298D+00 MO Center= 5.7D-01, 2.6D-02, 2.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.558034 3 S px 56 -0.433439 2 S px 90 0.298795 3 S px 53 -0.232096 2 S px 100 0.047366 3 S px 63 -0.036931 2 S px Vector 10 Occ=1.000000D+00 E=-6.182290D+00 MO Center= -5.7D-01, 2.6D-02, 2.5D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.558128 2 S px 93 0.433560 3 S px 53 0.298786 2 S px 90 0.232085 3 S px 63 0.046822 2 S px 100 0.036231 3 S px Vector 11 Occ=1.000000D+00 E=-4.201184D+00 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032327 1 Pt s 2 -0.902035 1 Pt s 4 0.308771 1 Pt s 1 0.305197 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451241D+00 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489617 1 Pt px 7 0.457791 1 Pt px 13 0.122867 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.430961D+00 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355334 1 Pt py 12 0.341960 1 Pt pz 8 0.331133 1 Pt py 9 0.318671 1 Pt pz 14 0.086133 1 Pt py 15 0.082891 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430875D+00 MO Center= 1.6D-05, -7.7D-03, -7.5D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355328 1 Pt pz 11 -0.341954 1 Pt py 9 0.331130 1 Pt pz 8 -0.318668 1 Pt py 15 0.086141 1 Pt pz 14 -0.082898 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767837D-01 MO Center= 2.0D-04, 2.2D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509676 2 S s 88 0.509721 3 S s 50 -0.256877 2 S s 87 -0.256899 3 S s 52 0.199967 2 S s 89 0.199983 3 S s 49 -0.156122 2 S s 86 -0.156136 3 S s 3 -0.119970 1 Pt s 25 0.091827 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.613934D-01 MO Center= -1.6D-04, 2.5D-02, 2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530294 2 S s 88 -0.530252 3 S s 50 -0.265789 2 S s 87 0.265767 3 S s 52 0.198578 2 S s 89 -0.198561 3 S s 49 -0.161685 2 S s 86 0.161672 3 S s 48 0.075076 2 S s 85 -0.075070 3 S s Vector 17 Occ=1.000000D+00 E=-6.365990D-01 MO Center= 3.3D-05, 1.4D-02, 1.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.367033 1 Pt dxx 66 0.308405 2 S px 103 -0.308409 3 S px 25 0.243931 1 Pt dxx 3 -0.223487 1 Pt s 22 -0.197821 1 Pt dyy 24 -0.197829 1 Pt dzz 63 0.153461 2 S px 100 -0.153463 3 S px 51 -0.147511 2 S s Vector 18 Occ=1.000000D+00 E=-6.036501D-01 MO Center= 4.1D-05, 7.0D-03, 6.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.567797 1 Pt dxy 21 0.546427 1 Pt dxz 26 0.296335 1 Pt dxy 27 0.285182 1 Pt dxz 67 -0.219853 2 S py 104 0.219859 3 S py 68 -0.211578 2 S pz 105 0.211584 3 S pz 64 -0.106273 2 S py 101 0.106275 3 S py Vector 19 Occ=1.000000D+00 E=-6.035638D-01 MO Center= 4.5D-05, 8.1D-03, 7.8D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.567412 1 Pt dxz 20 0.546056 1 Pt dxy 27 -0.296208 1 Pt dxz 26 0.285060 1 Pt dxy 68 0.220540 2 S pz 105 -0.220546 3 S pz 67 -0.212240 2 S py 104 0.212245 3 S py 65 0.106605 2 S pz 102 -0.106608 3 S pz Vector 20 Occ=1.000000D+00 E=-5.576932D-01 MO Center= 9.3D-06, 3.1D-02, 3.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.325005 2 S pz 105 -0.325005 3 S pz 67 0.312787 2 S py 104 0.312787 3 S py 65 -0.156655 2 S pz 102 -0.156655 3 S pz 64 0.150766 2 S py 101 0.150766 3 S py 71 -0.127200 2 S pz 108 -0.127200 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576483D-01 MO Center= 1.9D-05, 2.8D-02, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325413 2 S py 104 0.325413 3 S py 68 0.313179 2 S pz 105 0.313180 3 S pz 64 0.156870 2 S py 101 0.156870 3 S py 65 0.150973 2 S pz 102 0.150973 3 S pz 70 0.127295 2 S py 107 0.127296 3 S py Vector 22 Occ=1.000000D+00 E=-5.413189D-01 MO Center= 2.4D-05, -1.4D-02, -1.4D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.604529 1 Pt dyy 24 -0.604529 1 Pt dzz 28 0.296885 1 Pt dyy 30 -0.296885 1 Pt dzz 34 0.099722 1 Pt dyy 36 -0.099722 1 Pt dzz 23 -0.046380 1 Pt dyz Vector 23 Occ=1.000000D+00 E=-5.371996D-01 MO Center= 1.4D-05, 2.9D-02, 2.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.443065 2 S px 103 0.443064 3 S px 63 0.208606 2 S px 100 0.208606 3 S px 69 0.165000 2 S px 106 0.164999 3 S px 16 -0.156635 1 Pt px 10 0.149489 1 Pt px 56 -0.144092 2 S px 93 -0.144091 3 S px Vector 24 Occ=1.000000D+00 E=-4.933487D-01 MO Center= -9.5D-06, 1.0D-02, 9.9D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.654862 1 Pt dxz 20 0.630199 1 Pt dxy 27 -0.322450 1 Pt dxz 26 0.310306 1 Pt dxy 68 -0.249688 2 S pz 105 0.249682 3 S pz 67 0.240284 2 S py 104 -0.240279 3 S py 65 -0.122639 2 S pz 102 0.122636 3 S pz Vector 25 Occ=1.000000D+00 E=-4.932878D-01 MO Center= -1.1D-05, 1.8D-03, 1.7D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.654412 1 Pt dxy 21 0.629766 1 Pt dxz 26 0.322289 1 Pt dxy 27 0.310152 1 Pt dxz 67 0.248800 2 S py 104 -0.248792 3 S py 68 0.239430 2 S pz 105 -0.239422 3 S pz 64 0.122217 2 S py 101 -0.122214 3 S py Vector 26 Occ=1.000000D+00 E=-4.884359D-01 MO Center= 7.4D-06, -6.9D-03, -6.7D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500580 1 Pt s 19 -0.501364 1 Pt dxx 3 -0.392769 1 Pt s 25 -0.248531 1 Pt dxx 22 0.235192 1 Pt dyy 24 0.235261 1 Pt dzz 2 0.230645 1 Pt s 6 0.201204 1 Pt s 28 0.138362 1 Pt dyy 30 0.138396 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.155152D-01 MO Center= 1.9D-05, -9.2D-03, -8.9D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170593 1 Pt dyz 29 0.599496 1 Pt dyz 35 0.265301 1 Pt dyz 82 0.026653 2 S dyz 119 0.026653 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.245021D-01 MO Center= 2.1D-05, -3.4D-02, -3.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.127438 1 Pt s 5 0.698026 1 Pt s 3 -0.354987 1 Pt s 19 0.335265 1 Pt dxx 69 -0.333741 2 S px 106 0.333741 3 S px 66 -0.314787 2 S px 103 0.314787 3 S px 52 -0.241026 2 S s 89 -0.241027 3 S s Vector 29 Occ=0.000000D+00 E=-1.803883D-01 MO Center= 1.8D-05, -7.8D-03, -7.5D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743329 1 Pt pz 17 0.715282 1 Pt py 15 -0.232072 1 Pt pz 14 0.223315 1 Pt py 12 0.198357 1 Pt pz 11 -0.190873 1 Pt py 80 -0.117956 2 S dxz 117 0.117957 3 S dxz 71 0.113620 2 S pz 79 0.113505 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.802565D-01 MO Center= 1.8D-05, 4.2D-02, 4.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.742611 1 Pt py 18 0.714590 1 Pt pz 14 0.231351 1 Pt py 15 0.222621 1 Pt pz 11 -0.197861 1 Pt py 12 -0.190395 1 Pt pz 6 0.179219 1 Pt s 79 0.117186 2 S dxy 116 -0.117187 3 S dxy 70 -0.113800 2 S py Vector 31 Occ=0.000000D+00 E=-1.205703D-01 MO Center= 9.6D-05, -4.7D-03, -4.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.498608 2 S s 96 -1.498665 3 S s 16 0.527688 1 Pt px 69 0.308972 2 S px 106 0.308991 3 S px 51 -0.297749 2 S s 88 0.297755 3 S s 52 -0.265899 2 S s 89 0.265905 3 S s 50 0.099499 2 S s Vector 32 Occ=0.000000D+00 E=-1.116925D-01 MO Center= -5.8D-05, 1.6D-02, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.484371 2 S s 96 1.484323 3 S s 31 -0.736441 1 Pt dxx 4 -0.645291 1 Pt s 34 -0.486207 1 Pt dyy 36 -0.486204 1 Pt dzz 69 0.482426 2 S px 106 -0.482416 3 S px 6 -0.404624 1 Pt s 3 0.398691 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.093037D-02 MO Center= 1.4D-04, -1.4D-02, -1.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.816319 2 S py 98 0.816347 3 S py 62 0.785477 2 S pz 99 0.785504 3 S pz 17 -0.595424 1 Pt py 18 -0.572929 1 Pt pz 6 -0.338492 1 Pt s 70 -0.199194 2 S py 107 -0.199203 3 S py 71 -0.191669 2 S pz Vector 34 Occ=0.000000D+00 E=-7.087737D-02 MO Center= 1.3D-04, 4.0D-02, 3.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.822485 2 S pz 99 -0.822514 3 S pz 61 0.791414 2 S py 98 0.791442 3 S py 18 0.597767 1 Pt pz 17 -0.575184 1 Pt py 71 0.201294 2 S pz 108 0.201301 3 S pz 70 -0.193690 2 S py 107 -0.193697 3 S py Vector 35 Occ=0.000000D+00 E=-6.432898D-02 MO Center= 7.6D-05, 1.1D-01, 1.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.399208 1 Pt s 60 -1.377906 2 S px 97 1.377940 3 S px 59 -0.433468 2 S s 96 -0.433503 3 S s 69 0.401688 2 S px 106 -0.401686 3 S px 52 0.314738 2 S s 89 0.314740 3 S s 66 0.152065 2 S px Vector 36 Occ=0.000000D+00 E=-6.237811D-02 MO Center= -5.6D-05, 4.2D-02, 4.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.792130 2 S py 98 -0.792105 3 S py 62 0.762389 2 S pz 99 -0.762365 3 S pz 70 -0.226030 2 S py 107 0.226023 3 S py 71 -0.217543 2 S pz 108 0.217537 3 S pz 67 -0.114020 2 S py 104 0.114018 3 S py Vector 37 Occ=0.000000D+00 E=-6.234750D-02 MO Center= -9.0D-05, 2.6D-02, 2.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.792921 2 S pz 99 0.792888 3 S pz 61 0.763149 2 S py 98 -0.763118 3 S py 71 0.226872 2 S pz 108 -0.226863 3 S pz 70 -0.218353 2 S py 107 0.218344 3 S py 68 0.114192 2 S pz 105 -0.114190 3 S pz Vector 38 Occ=0.000000D+00 E=-5.347143D-02 MO Center= -8.9D-05, 6.1D-02, 5.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983810 2 S s 96 -1.983787 3 S s 16 1.820277 1 Pt px 60 1.738866 2 S px 97 1.738820 3 S px 52 0.223575 2 S s 89 -0.223591 3 S s 78 -0.203962 2 S dxx 115 0.203964 3 S dxx 69 0.189407 2 S px Vector 39 Occ=0.000000D+00 E= 2.337848D-02 MO Center= 1.1D-05, -7.6D-02, -7.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.638375 1 Pt px 59 4.217872 2 S s 96 -4.217847 3 S s 69 1.718399 2 S px 106 1.718390 3 S px 52 1.411705 2 S s 89 -1.411685 3 S s 60 0.665627 2 S px 97 0.665621 3 S px 78 -0.255752 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.089179D-02 MO Center= 2.8D-05, 1.9D-03, 1.8D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.790996 1 Pt dyy 36 -0.790995 1 Pt dzz 81 0.274300 2 S dyy 83 -0.274300 2 S dzz 118 0.274304 3 S dyy 120 -0.274304 3 S dzz 28 -0.262912 1 Pt dyy 30 0.262913 1 Pt dzz 22 -0.206270 1 Pt dyy 24 0.206270 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.742080D-02 MO Center= 3.0D-05, 2.8D-03, 2.7D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543823 1 Pt dyz 82 0.574996 2 S dyz 119 0.575006 3 S dyz 29 -0.557441 1 Pt dyz 23 -0.437750 1 Pt dyz 76 0.136927 2 S dyz 113 0.136929 3 S dyz 6 -0.050193 1 Pt s 34 0.037501 1 Pt dyy Vector 42 Occ=0.000000D+00 E= 4.678153D-02 MO Center= 1.1D-05, -5.2D-02, -5.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.415189 1 Pt s 59 -5.951803 2 S s 96 -5.951755 3 S s 4 -3.389802 1 Pt s 60 -3.188321 2 S px 97 3.188308 3 S px 34 -3.050005 1 Pt dyy 36 -3.050159 1 Pt dzz 31 -2.708928 1 Pt dxx 25 -1.723187 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.885998D-02 MO Center= 2.7D-05, 8.0D-03, 7.7D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347477 1 Pt dxz 32 1.296750 1 Pt dxy 71 -0.478290 2 S pz 108 0.478291 3 S pz 70 0.460284 2 S py 107 -0.460285 3 S py 27 0.397100 1 Pt dxz 80 0.391872 2 S dxz 117 0.391878 3 S dxz 26 -0.382150 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.920258D-02 MO Center= 3.2D-05, 4.4D-02, 4.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.346380 1 Pt dxy 33 1.295694 1 Pt dxz 16 0.756429 1 Pt px 59 0.491858 2 S s 96 -0.492363 3 S s 70 0.475901 2 S py 107 -0.475901 3 S py 71 0.457984 2 S pz 108 -0.457985 3 S pz 26 -0.395464 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.137496D-01 MO Center= 3.8D-05, 2.7D-02, 2.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.543062 2 S dyy 83 -0.543062 2 S dzz 118 -0.543068 3 S dyy 120 0.543068 3 S dzz 75 0.124751 2 S dyy 77 -0.124751 2 S dzz 112 -0.124753 3 S dyy 114 0.124753 3 S dzz 40 -0.064633 1 Pt fxyy 42 0.064633 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.138164D-01 MO Center= 3.4D-05, 2.7D-02, 2.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.086204 2 S dyz 119 -1.086214 3 S dyz 76 0.249537 2 S dyz 113 -0.249539 3 S dyz 41 -0.124991 1 Pt fxyz 79 0.030627 2 S dxy 116 0.030631 3 S dxy 80 0.029476 2 S dxz 117 0.029479 3 S dxz Vector 47 Occ=0.000000D+00 E= 1.142584D-01 MO Center= 1.3D-04, 2.4D-02, 2.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.394042 1 Pt s 52 -3.276252 2 S s 89 -3.276293 3 S s 69 -2.614235 2 S px 106 2.614289 3 S px 60 1.987940 2 S px 97 -1.988057 3 S px 6 -1.523895 1 Pt s 4 -1.464572 1 Pt s 31 1.426389 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271662D-01 MO Center= -9.9D-05, 1.6D-02, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.676815 2 S s 96 -2.676769 3 S s 16 2.421985 1 Pt px 60 2.326983 2 S px 97 2.326890 3 S px 69 -1.164160 2 S px 106 -1.164036 3 S px 52 -0.815247 2 S s 89 0.815090 3 S s 13 -0.775526 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.314941D-01 MO Center= 5.6D-05, 2.6D-02, 2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.270140 2 S pz 108 -1.270165 3 S pz 70 1.221739 2 S py 107 1.221763 3 S py 62 0.866342 2 S pz 99 0.866363 3 S pz 61 -0.833326 2 S py 98 -0.833347 3 S py 68 0.424053 2 S pz 105 0.424062 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315100D-01 MO Center= 5.5D-05, 9.3D-02, 8.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.265532 2 S py 107 1.265554 3 S py 71 1.217303 2 S pz 108 1.217325 3 S pz 61 -0.865860 2 S py 98 -0.865879 3 S py 62 -0.832864 2 S pz 99 -0.832882 3 S pz 67 -0.422157 2 S py 104 -0.422164 3 S py Vector 51 Occ=0.000000D+00 E= 1.572317D-01 MO Center= -2.4D-05, 2.5D-02, 2.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.458078 2 S pz 108 1.458059 3 S pz 70 1.402779 2 S py 107 -1.402761 3 S py 62 1.151164 2 S pz 99 -1.151147 3 S pz 61 -1.107505 2 S py 98 1.107489 3 S py 68 0.459319 2 S pz 105 -0.459312 3 S pz Vector 52 Occ=0.000000D+00 E= 1.572897D-01 MO Center= -3.4D-05, 4.5D-02, 4.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.456837 2 S py 107 -1.456813 3 S py 71 1.401585 2 S pz 108 -1.401562 3 S pz 61 -1.149552 2 S py 98 1.149538 3 S py 62 -1.105953 2 S pz 99 1.105940 3 S pz 67 -0.458850 2 S py 104 0.458841 3 S py Vector 53 Occ=0.000000D+00 E= 1.646157D-01 MO Center= 9.7D-05, 4.5D-02, 4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.201205 1 Pt s 4 -3.783877 1 Pt s 31 -3.162368 1 Pt dxx 28 -1.811894 1 Pt dyy 30 -1.811151 1 Pt dzz 34 -1.755460 1 Pt dyy 36 -1.757796 1 Pt dzz 69 1.670978 2 S px 106 -1.671030 3 S px 25 -1.637472 1 Pt dxx Vector 54 Occ=0.000000D+00 E= 1.690768D-01 MO Center= 1.0D-05, -6.2D-02, -5.9D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.744268 1 Pt pz 17 0.716246 1 Pt py 80 0.657538 2 S dxz 117 -0.657538 3 S dxz 79 -0.632781 2 S dxy 116 0.632781 3 S dxy 15 0.446902 1 Pt pz 14 -0.430076 1 Pt py 71 0.375115 2 S pz 108 0.375099 3 S pz Vector 55 Occ=0.000000D+00 E= 1.699910D-01 MO Center= 1.7D-05, -5.9D-02, -5.7D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.681612 1 Pt s 4 -1.682986 1 Pt s 31 -1.171505 1 Pt dxx 6 0.943588 1 Pt s 52 -0.885342 2 S s 89 -0.885332 3 S s 34 -0.858028 1 Pt dyy 36 -0.849027 1 Pt dzz 28 -0.799006 1 Pt dyy 30 -0.801773 1 Pt dzz Vector 56 Occ=0.000000D+00 E= 1.762344D-01 MO Center= -1.3D-05, 9.8D-02, 9.4D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.632367 1 Pt dyy 36 -0.632375 1 Pt dzz 81 -0.455716 2 S dyy 83 0.455719 2 S dzz 118 -0.455706 3 S dyy 120 0.455709 3 S dzz 18 -0.217389 1 Pt pz 17 0.209217 1 Pt py 80 0.199949 2 S dxz 117 -0.199949 3 S dxz Vector 57 Occ=0.000000D+00 E= 1.788431D-01 MO Center= -1.2D-05, 7.9D-02, 7.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.331594 1 Pt dyz 82 -0.913306 2 S dyz 119 -0.913288 3 S dyz 29 -0.393440 1 Pt dyz 23 -0.267210 1 Pt dyz 76 -0.216179 2 S dyz 113 -0.216175 3 S dyz 5 0.186282 1 Pt s 17 0.163290 1 Pt py 18 0.157152 1 Pt pz Vector 58 Occ=0.000000D+00 E= 1.829036D-01 MO Center= -4.9D-05, 5.4D-02, 5.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.503340 1 Pt px 59 1.999502 2 S s 96 -1.999458 3 S s 69 1.950949 2 S px 106 1.950899 3 S px 52 -0.880067 2 S s 89 0.880049 3 S s 78 0.559063 2 S dxx 115 -0.559048 3 S dxx 66 -0.531173 2 S px Vector 59 Occ=0.000000D+00 E= 3.467382D-01 MO Center= 2.1D-04, -8.0D-02, -7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.910569 1 Pt px 52 7.718148 2 S s 89 -7.719161 3 S s 59 3.588588 2 S s 96 -3.587045 3 S s 69 2.794982 2 S px 106 2.795273 3 S px 51 -2.073760 2 S s 88 2.074085 3 S s 81 -1.303268 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.487961D-01 MO Center= -1.8D-04, -3.7D-02, -3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.555659 1 Pt s 5 9.050718 1 Pt s 4 -8.077500 1 Pt s 34 -6.190781 1 Pt dyy 36 -6.190827 1 Pt dzz 59 -5.373788 2 S s 96 -5.374829 3 S s 31 -5.017584 1 Pt dxx 25 -3.874899 1 Pt dxx 52 3.708080 2 S s Vector 61 Occ=0.000000D+00 E= 3.762845D-01 MO Center= 2.7D-05, -2.6D-03, -2.5D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.019908 1 Pt pz 14 1.943921 1 Pt py 12 0.843104 1 Pt pz 11 -0.811387 1 Pt py 18 0.733336 1 Pt pz 17 -0.705749 1 Pt py 62 -0.473516 2 S pz 99 -0.473526 3 S pz 39 0.461160 1 Pt fxxz 61 0.455702 2 S py Vector 62 Occ=0.000000D+00 E= 3.767288D-01 MO Center= 1.9D-05, -4.9D-02, -4.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.253341 1 Pt s 5 2.176419 1 Pt s 14 -1.981177 1 Pt py 15 -1.906649 1 Pt pz 4 -1.718517 1 Pt s 34 -1.244134 1 Pt dyy 36 -1.243994 1 Pt dzz 59 -1.037624 2 S s 96 -1.037493 3 S s 31 -0.909459 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.012915D-01 MO Center= 1.4D-06, 2.4D-03, 2.3D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.153130 1 Pt dxz 32 2.072064 1 Pt dxy 71 -0.946373 2 S pz 108 0.946362 3 S pz 70 0.910742 2 S py 107 -0.910731 3 S py 80 -0.812663 2 S dxz 117 -0.812654 3 S dxz 79 0.782066 2 S dxy 116 0.782057 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.022613D-01 MO Center= 7.9D-06, 6.1D-02, 5.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.156758 1 Pt dxy 33 2.075556 1 Pt dxz 16 1.302371 1 Pt px 52 1.028520 2 S s 89 -1.028871 3 S s 70 0.934344 2 S py 107 -0.934335 3 S py 71 0.899166 2 S pz 108 -0.899156 3 S pz 79 0.807110 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.205887D-01 MO Center= 1.7D-05, 4.7D-02, 4.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.888931 1 Pt s 4 -3.733964 1 Pt s 31 -2.964658 1 Pt dxx 6 2.923156 1 Pt s 28 -1.696234 1 Pt dyy 30 -1.696227 1 Pt dzz 34 -1.413988 1 Pt dyy 36 -1.414032 1 Pt dzz 25 -1.248042 1 Pt dxx 69 -0.806782 2 S px Vector 66 Occ=0.000000D+00 E= 5.445596D-01 MO Center= 2.8D-05, -1.3D-02, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.934803 2 S s 89 -8.934796 3 S s 31 8.622877 1 Pt dxx 6 -3.795270 1 Pt s 69 -3.255507 2 S px 106 3.255513 3 S px 5 3.045492 1 Pt s 60 1.631721 2 S px 97 -1.631733 3 S px 51 1.588088 2 S s Vector 67 Occ=0.000000D+00 E= 7.123886D-01 MO Center= 8.1D-06, -9.2D-04, -8.9D-04, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.544096 1 Pt px 52 3.081247 2 S s 89 -3.081202 3 S s 69 1.582137 2 S px 106 1.582119 3 S px 10 -1.348676 1 Pt px 16 1.166040 1 Pt px 51 -1.043151 2 S s 88 1.043145 3 S s 37 -0.833182 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.239219D-01 MO Center= 1.5D-05, -8.6D-03, -8.3D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.851345 1 Pt s 4 -23.263477 1 Pt s 6 14.526426 1 Pt s 25 -12.283516 1 Pt dxx 28 -11.907281 1 Pt dyy 30 -11.907277 1 Pt dzz 31 -9.321268 1 Pt dxx 34 -8.285730 1 Pt dyy 36 -8.285737 1 Pt dzz 3 4.516417 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107286D+00 MO Center= 1.7D-05, -7.5D-03, -7.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442877 1 Pt dyy 30 -1.442877 1 Pt dzz 22 -0.948748 1 Pt dyy 24 0.948748 1 Pt dzz 34 -0.689819 1 Pt dyy 36 0.689819 1 Pt dzz 29 -0.110700 1 Pt dyz 23 0.072790 1 Pt dyz 35 0.052924 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.126892D+00 MO Center= 1.6D-05, -7.5D-03, -7.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873417 1 Pt dyz 23 -1.914478 1 Pt dyz 35 -1.364450 1 Pt dyz 28 0.059759 1 Pt dyy 30 -0.050468 1 Pt dzz 22 -0.037310 1 Pt dyy 24 0.036131 1 Pt dzz 82 0.034439 2 S dyz 119 0.034439 3 S dyz 36 0.029766 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.129863D+00 MO Center= 4.6D-05, -1.6D-02, -1.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.900158 2 S s 89 -5.900289 3 S s 16 3.625840 1 Pt px 81 -1.872623 2 S dyy 83 -1.872621 2 S dzz 118 1.872669 3 S dyy 120 1.872667 3 S dzz 78 -1.712809 2 S dxx 115 1.712849 3 S dxx 69 1.267202 2 S px Vector 72 Occ=0.000000D+00 E= 1.143870D+00 MO Center= 2.8D-05, 3.4D-03, 3.3D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.121693 1 Pt dxz 26 2.041812 1 Pt dxy 21 1.332068 1 Pt dxz 33 1.309605 1 Pt dxz 20 -1.281916 1 Pt dxy 32 -1.260298 1 Pt dxy 68 0.254239 2 S pz 105 -0.254251 3 S pz 67 -0.244667 2 S py 104 0.244678 3 S py Vector 73 Occ=0.000000D+00 E= 1.144600D+00 MO Center= 2.4D-05, 3.4D-02, 3.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.083691 1 Pt dxy 27 2.005241 1 Pt dxz 20 -1.305278 1 Pt dxy 32 -1.298462 1 Pt dxy 21 -1.256135 1 Pt dxz 33 -1.249575 1 Pt dxz 52 -1.106698 2 S s 89 1.106665 3 S s 16 -0.861150 1 Pt px 59 -0.320265 2 S s Vector 74 Occ=0.000000D+00 E= 1.165172D+00 MO Center= 2.9D-06, 3.3D-02, 3.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.519911 1 Pt fxxy 39 1.462705 1 Pt fxxz 5 -1.150857 1 Pt s 6 -0.942314 1 Pt s 4 0.844352 1 Pt s 52 -0.776754 2 S s 89 -0.776602 3 S s 31 0.569182 1 Pt dxx 43 -0.405592 1 Pt fyyy 46 -0.404057 1 Pt fzzz Vector 75 Occ=0.000000D+00 E= 1.165329D+00 MO Center= 3.5D-06, 1.8D-03, 1.8D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.525833 1 Pt fxxz 38 1.468404 1 Pt fxxy 43 -0.406740 1 Pt fyyy 46 0.408261 1 Pt fzzz 68 -0.404017 2 S pz 105 -0.404012 3 S pz 65 0.387044 2 S pz 67 0.388811 2 S py 102 0.387039 3 S pz 104 0.388806 3 S py Vector 76 Occ=0.000000D+00 E= 1.173558D+00 MO Center= 1.6D-05, -1.8D-02, -1.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.924121 1 Pt fxyy 42 -1.924121 1 Pt fxzz 41 -0.147622 1 Pt fxyz 27 0.106839 1 Pt dxz 26 -0.102823 1 Pt dxy 33 -0.083233 1 Pt dxz 32 0.080104 1 Pt dxy 21 -0.063670 1 Pt dxz 20 0.061276 1 Pt dxy 75 0.058427 2 S dyy Vector 77 Occ=0.000000D+00 E= 1.192218D+00 MO Center= 1.6D-05, -1.4D-02, -1.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.849366 1 Pt fxyz 76 0.119968 2 S dyz 113 -0.119968 3 S dyz 26 -0.075297 1 Pt dxy 42 -0.075504 1 Pt fxzz 27 -0.072466 1 Pt dxz 40 0.072162 1 Pt fxyy 32 0.063383 1 Pt dxy 33 0.061000 1 Pt dxz 20 0.043824 1 Pt dxy Vector 78 Occ=0.000000D+00 E= 1.207162D+00 MO Center= 2.2D-05, 8.1D-03, 7.8D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.760283 1 Pt s 6 2.639142 1 Pt s 4 -1.952177 1 Pt s 44 1.733392 1 Pt fyyz 45 1.548399 1 Pt fyzz 52 1.536812 2 S s 89 1.536935 3 S s 25 -1.075703 1 Pt dxx 31 -0.976742 1 Pt dxx 34 -0.960412 1 Pt dyy Vector 79 Occ=0.000000D+00 E= 1.207292D+00 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778084 1 Pt fyzz 44 -1.589346 1 Pt fyyz 43 -0.550031 1 Pt fyyy 46 0.485447 1 Pt fzzz 39 0.258570 1 Pt fxxz 38 -0.248821 1 Pt fxxy 68 0.080974 2 S pz 105 0.080974 3 S pz 67 -0.077921 2 S py 104 -0.077921 3 S py Vector 80 Occ=0.000000D+00 E= 1.210348D+00 MO Center= -1.5D-05, -4.4D-02, -4.3D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.191293 1 Pt s 6 11.807222 1 Pt s 4 -8.604900 1 Pt s 52 6.690297 2 S s 89 6.690146 3 S s 25 -4.813944 1 Pt dxx 34 -4.272978 1 Pt dyy 36 -4.273068 1 Pt dzz 31 -4.208292 1 Pt dxx 28 -3.793365 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320515D+00 MO Center= 3.0D-05, 2.4D-02, 2.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.713129 2 S s 89 -5.713180 3 S s 16 2.011534 1 Pt px 78 -1.911152 2 S dxx 115 1.911163 3 S dxx 81 -1.897346 2 S dyy 83 -1.897342 2 S dzz 118 1.897356 3 S dyy 120 1.897351 3 S dzz 50 -0.771807 2 S s Vector 82 Occ=0.000000D+00 E= 1.416100D+00 MO Center= 1.6D-04, 2.4D-02, 2.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993337 2 S pz 105 0.993402 3 S pz 67 0.956003 2 S py 104 -0.956065 3 S py 65 0.881131 2 S pz 102 -0.881189 3 S pz 64 -0.848014 2 S py 101 0.848070 3 S py 71 0.841918 2 S pz 108 -0.841964 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416222D+00 MO Center= 1.7D-04, 2.1D-02, 2.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.992899 2 S py 104 -0.992967 3 S py 68 0.955582 2 S pz 105 -0.955646 3 S pz 64 -0.880688 2 S py 101 0.880747 3 S py 65 -0.847587 2 S pz 102 0.847644 3 S pz 70 -0.841399 2 S py 107 0.841446 3 S py Vector 84 Occ=0.000000D+00 E= 1.436072D+00 MO Center= -1.3D-04, 2.6D-02, 2.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.924749 2 S py 104 -0.924677 3 S py 68 -0.889974 2 S pz 105 -0.889904 3 S pz 38 0.845241 1 Pt fxxy 64 0.818738 2 S py 101 0.818674 3 S py 39 0.813455 1 Pt fxxz 65 0.787949 2 S pz 102 0.787887 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436198D+00 MO Center= -1.3D-04, 2.1D-02, 2.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924279 2 S pz 105 0.924209 3 S pz 67 -0.889521 2 S py 104 -0.889454 3 S py 39 -0.846875 1 Pt fxxz 38 0.815028 1 Pt fxxy 65 -0.818320 2 S pz 102 -0.818258 3 S pz 64 0.787547 2 S py 101 0.787487 3 S py Vector 86 Occ=0.000000D+00 E= 1.529179D+00 MO Center= 6.5D-06, -4.1D-04, -3.9D-04, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.515000 1 Pt s 4 -11.383272 1 Pt s 31 -8.070044 1 Pt dxx 6 7.834453 1 Pt s 52 6.814496 2 S s 89 6.814453 3 S s 28 -6.371301 1 Pt dyy 30 -6.371306 1 Pt dzz 25 -3.874538 1 Pt dxx 34 -3.624023 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.724981D+00 MO Center= 5.9D-05, 1.7D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.998229 2 S s 89 -2.998276 3 S s 16 1.463836 1 Pt px 69 1.413503 2 S px 106 1.413528 3 S px 66 -1.278670 2 S px 103 -1.278702 3 S px 81 -1.022539 2 S dyy 83 -1.022562 2 S dzz 118 1.022557 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807435D+00 MO Center= -2.4D-05, 2.0D-02, 1.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.633760 1 Pt s 4 -5.469935 1 Pt s 28 -3.697795 1 Pt dyy 30 -3.697831 1 Pt dzz 6 3.051045 1 Pt s 34 -1.904863 1 Pt dyy 36 -1.904861 1 Pt dzz 31 -1.825845 1 Pt dxx 25 -1.697072 1 Pt dxx 52 1.546813 2 S s Vector 89 Occ=0.000000D+00 E= 1.817114D+00 MO Center= 3.1D-04, 2.6D-02, 2.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674215 2 S dyy 77 -0.674215 2 S dzz 112 -0.674301 3 S dyy 114 0.674301 3 S dzz 81 -0.423260 2 S dyy 83 0.423260 2 S dzz 118 0.423315 3 S dyy 120 -0.423315 3 S dzz 40 -0.193591 1 Pt fxyy 42 0.193591 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817223D+00 MO Center= 3.1D-04, 2.6D-02, 2.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.348155 2 S dyz 113 -1.348328 3 S dyz 82 -0.846468 2 S dyz 119 0.846580 3 S dyz 41 -0.396727 1 Pt fxyz 77 -0.026247 2 S dzz 114 0.026251 3 S dzz 73 0.026029 2 S dxy 110 0.026032 3 S dxy 75 0.025454 2 S dyy Vector 91 Occ=0.000000D+00 E= 1.829788D+00 MO Center= -2.7D-04, 2.5D-02, 2.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677403 2 S dyy 77 -0.677403 2 S dzz 112 0.677317 3 S dyy 114 -0.677317 3 S dzz 81 -0.436329 2 S dyy 83 0.436329 2 S dzz 118 -0.436275 3 S dyy 120 0.436276 3 S dzz 34 0.121601 1 Pt dyy 36 -0.121600 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829792D+00 MO Center= -2.8D-04, 2.5D-02, 2.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354792 2 S dyz 113 1.354620 3 S dyz 82 -0.872674 2 S dyz 119 -0.872566 3 S dyz 35 0.243812 1 Pt dyz 29 -0.120203 1 Pt dyz 23 0.040344 1 Pt dyz 75 0.025833 2 S dyy 77 -0.025785 2 S dzz 112 0.025830 3 S dyy Vector 93 Occ=0.000000D+00 E= 1.933561D+00 MO Center= 8.0D-05, 2.3D-02, 2.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941693 2 S dxz 111 0.941722 3 S dxz 73 0.906233 2 S dxy 110 -0.906260 3 S dxy 39 -0.781910 1 Pt fxxz 38 0.752466 1 Pt fxxy 80 0.675403 2 S dxz 117 -0.675426 3 S dxz 79 -0.649970 2 S dxy 116 0.649992 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.934268D+00 MO Center= 8.0D-05, 2.2D-02, 2.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.940081 2 S dxy 110 -0.940109 3 S dxy 74 0.904682 2 S dxz 111 -0.904709 3 S dxz 38 0.778078 1 Pt fxxy 39 0.748779 1 Pt fxxz 79 -0.675303 2 S dxy 116 0.675326 3 S dxy 80 -0.649874 2 S dxz 117 0.649896 3 S dxz Vector 95 Occ=0.000000D+00 E= 1.998526D+00 MO Center= -4.4D-05, 2.5D-02, 2.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990662 2 S dxz 111 -0.990635 3 S dxz 73 0.953355 2 S dxy 110 0.953329 3 S dxy 80 0.828716 2 S dxz 117 0.828697 3 S dxz 79 -0.797508 2 S dxy 116 -0.797489 3 S dxy 33 0.627735 1 Pt dxz 32 -0.604095 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998674D+00 MO Center= -4.4D-05, 2.4D-02, 2.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990141 2 S dxy 110 0.990115 3 S dxy 74 0.952854 2 S dxz 111 0.952828 3 S dxz 79 -0.828474 2 S dxy 116 -0.828455 3 S dxy 80 -0.797275 2 S dxz 117 -0.797256 3 S dxz 32 -0.630382 1 Pt dxy 33 -0.606642 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190315D+00 MO Center= 1.6D-05, -6.5D-03, -6.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.275903 1 Pt pz 14 3.153085 1 Pt py 44 1.985637 1 Pt fyyz 46 1.970630 1 Pt fzzz 45 -1.912992 1 Pt fyzz 43 -1.896149 1 Pt fyyy 39 1.771579 1 Pt fxxz 38 -1.705161 1 Pt fxxy 12 0.663614 1 Pt pz 11 -0.638734 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190375D+00 MO Center= 1.8D-05, -1.1D-02, -1.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.272581 1 Pt py 15 3.149889 1 Pt pz 45 -1.983225 1 Pt fyzz 43 -1.968460 1 Pt fyyy 44 -1.910642 1 Pt fyyz 46 -1.894071 1 Pt fzzz 38 -1.772282 1 Pt fxxy 39 -1.705837 1 Pt fxxz 11 -0.662812 1 Pt py 12 -0.637963 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203749D+00 MO Center= 2.8D-05, 2.0D-02, 1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926709 1 Pt px 13 1.421844 1 Pt px 52 1.327178 2 S s 89 -1.327201 3 S s 59 1.050889 2 S s 96 -1.050880 3 S s 51 -0.801223 2 S s 78 0.798526 2 S dxx 88 0.801225 3 S s 115 -0.798529 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352239D+00 MO Center= 3.4D-07, 7.9D-03, 7.6D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.501524 1 Pt s 4 -4.564117 1 Pt s 28 -3.360927 1 Pt dyy 30 -3.360962 1 Pt dzz 52 -2.475172 2 S s 89 -2.475156 3 S s 6 1.735679 1 Pt s 66 -1.725563 2 S px 103 1.725547 3 S px 34 -1.486310 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506711D+00 MO Center= 2.8D-05, -5.6D-03, -5.3D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.132611 1 Pt px 40 -3.986077 1 Pt fxyy 42 -3.986142 1 Pt fxzz 37 -2.960810 1 Pt fxxx 10 -1.800240 1 Pt px 16 -0.811781 1 Pt px 66 0.662084 2 S px 103 0.662099 3 S px 78 0.646500 2 S dxx 115 -0.646514 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547262D+00 MO Center= 7.0D-06, 8.8D-04, 8.5D-04, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.893868 1 Pt s 25 -6.322186 1 Pt dxx 28 -5.566605 1 Pt dyy 30 -5.566592 1 Pt dzz 3 -4.510454 1 Pt s 31 -3.296725 1 Pt dxx 6 2.204674 1 Pt s 34 -2.177871 1 Pt dyy 36 -2.177872 1 Pt dzz 52 1.191235 2 S s Vector 103 Occ=0.000000D+00 E= 3.569514D+00 MO Center= 2.1D-04, 2.5D-02, 2.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.019742 1 Pt s 6 5.953451 1 Pt s 51 5.529453 2 S s 88 5.529916 3 S s 52 5.317065 2 S s 89 5.317553 3 S s 4 -4.488177 1 Pt s 28 -2.745225 1 Pt dyy 30 -2.745231 1 Pt dzz 31 -2.622169 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585427D+00 MO Center= -1.8D-04, 2.4D-02, 2.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.761984 2 S s 89 -5.761525 3 S s 51 5.410061 2 S s 88 -5.409589 3 S s 81 -2.603193 2 S dyy 83 -2.603184 2 S dzz 118 2.602982 3 S dyy 120 2.602973 3 S dzz 78 -2.491824 2 S dxx 115 2.491606 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196126D+01 MO Center= 2.6D-04, 2.6D-02, 2.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646637 2 S s 88 3.647024 3 S s 5 2.665554 1 Pt s 6 2.469815 1 Pt s 52 2.409718 2 S s 89 2.409992 3 S s 49 -2.251589 2 S s 86 -2.251829 3 S s 4 -1.857644 1 Pt s 72 -1.687712 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197902D+01 MO Center= -2.3D-04, 2.5D-02, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627403 2 S s 88 -3.627014 3 S s 52 2.583214 2 S s 89 -2.582955 3 S s 49 -2.252890 2 S s 86 2.252650 3 S s 72 -1.708248 2 S dxx 109 1.708068 3 S dxx 75 -1.698918 2 S dyy 77 -1.698919 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314663D+01 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.032423 1 Pt s 3 -13.985575 1 Pt s 19 -11.333210 1 Pt dxx 22 -11.375535 1 Pt dyy 24 -11.375535 1 Pt dzz 2 -6.332347 1 Pt s 1 2.405057 1 Pt s 5 1.784491 1 Pt s 25 -0.840860 1 Pt dxx 6 -0.809325 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698269D+01 MO Center= 5.3D-04, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700389 2 S pz 95 -0.700544 3 S pz 57 0.673988 2 S py 94 0.674137 3 S py 55 0.617124 2 S pz 92 0.617261 3 S pz 54 -0.593861 2 S py 91 -0.593993 3 S py 65 0.478958 2 S pz 102 0.479064 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698273D+01 MO Center= 5.3D-04, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700116 2 S py 94 0.700271 3 S py 58 0.673725 2 S pz 95 0.673874 3 S pz 54 -0.616882 2 S py 91 -0.617019 3 S py 55 -0.593629 2 S pz 92 -0.593760 3 S pz 64 -0.478777 2 S py 101 -0.478884 3 S py Vector 110 Occ=0.000000D+00 E= 1.699211D+01 MO Center= -5.0D-04, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701076 2 S pz 95 0.700921 3 S pz 57 0.674679 2 S py 94 -0.674530 3 S py 55 0.617313 2 S pz 92 -0.617176 3 S pz 54 -0.594069 2 S py 91 0.593938 3 S py 65 0.481367 2 S pz 102 -0.481261 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699218D+01 MO Center= -5.0D-04, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700984 2 S py 94 -0.700829 3 S py 58 0.674590 2 S pz 95 -0.674441 3 S pz 54 -0.617228 2 S py 91 0.617092 3 S py 55 -0.593988 2 S pz 92 0.593857 3 S pz 64 -0.481315 2 S py 101 0.481210 3 S py Vector 112 Occ=0.000000D+00 E= 1.714330D+01 MO Center= 4.7D-05, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984258 2 S px 93 0.984271 3 S px 53 -0.857819 2 S px 90 -0.857830 3 S px 63 -0.721215 2 S px 100 -0.721225 3 S px 66 0.504603 2 S px 103 0.504612 3 S px 13 0.395607 1 Pt px 69 -0.274380 2 S px Vector 113 Occ=0.000000D+00 E= 1.735387D+01 MO Center= -1.2D-05, 2.4D-02, 2.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.001274 2 S px 93 -1.001262 3 S px 31 -0.906109 1 Pt dxx 52 0.871156 2 S s 89 0.871156 3 S s 53 -0.859547 2 S px 90 0.859536 3 S px 63 -0.805415 2 S px 100 0.805405 3 S px 66 0.769799 2 S px Vector 114 Occ=0.000000D+00 E= 4.932307D+01 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100998 1 Pt pz 11 2.984473 1 Pt py 9 2.351696 1 Pt pz 8 -2.263327 1 Pt py 44 2.014944 1 Pt fyyz 46 2.014947 1 Pt fzzz 39 2.001318 1 Pt fxxz 43 -1.939232 1 Pt fyyy 45 -1.939229 1 Pt fyzz 38 -1.926115 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932435D+01 MO Center= 1.6D-05, -7.6D-03, -7.3D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100816 1 Pt py 12 2.984298 1 Pt pz 8 -2.351708 1 Pt py 9 -2.263339 1 Pt pz 43 -2.015299 1 Pt fyyy 45 -2.015287 1 Pt fyzz 38 -2.001471 1 Pt fxxy 44 -1.939557 1 Pt fyyz 46 -1.939572 1 Pt fzzz 39 -1.926262 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027070D+01 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121061 1 Pt px 13 3.338490 1 Pt px 7 -3.274283 1 Pt px 40 -3.156872 1 Pt fxyy 42 -3.156878 1 Pt fxzz 37 -3.049052 1 Pt fxxx 16 -0.441880 1 Pt px 59 -0.344785 2 S s 96 0.344783 3 S s 52 0.237765 2 S s Vector 117 Occ=0.000000D+00 E= 7.954127D+01 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390294 1 Pt s 2 -9.888133 1 Pt s 19 -9.581354 1 Pt dxx 22 -9.593645 1 Pt dyy 24 -9.593645 1 Pt dzz 3 -9.029995 1 Pt s 1 4.699739 1 Pt s 5 -1.057704 1 Pt s 6 -0.704890 1 Pt s 31 0.329309 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942237D+02 MO Center= 3.4D-04, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378131 2 S s 85 1.378321 3 S s 49 -1.226836 2 S s 86 -1.227005 3 S s 47 -1.098446 2 S s 84 -1.098597 3 S s 51 0.832313 2 S s 88 0.832427 3 S s 5 0.611507 1 Pt s 50 0.610461 2 S s Vector 119 Occ=0.000000D+00 E= 1.942409D+02 MO Center= -3.0D-04, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378474 2 S s 85 -1.378284 3 S s 49 -1.227855 2 S s 86 1.227686 3 S s 47 -1.098629 2 S s 84 1.098478 3 S s 51 0.827562 2 S s 88 -0.827447 3 S s 50 0.607908 2 S s 87 -0.607824 3 S s Vector 120 Occ=0.000000D+00 E= 2.981046D+02 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.692784 1 Pt s 2 -4.558469 1 Pt s 19 -3.884711 1 Pt dxx 22 -3.888925 1 Pt dyy 24 -3.888925 1 Pt dzz 3 -3.531451 1 Pt s 1 3.417781 1 Pt s 5 -0.514554 1 Pt s 6 -0.285782 1 Pt s 28 0.152619 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913768D+01 MO Center= 2.3D+00, 2.6D-02, 2.5D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.653893 3 S s 84 0.410789 3 S s Vector 2 Occ=1.000000D+00 E=-8.913768D+01 MO Center= -2.3D+00, 2.6D-02, 2.5D-02, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.653893 2 S s 47 0.410789 2 S s Vector 3 Occ=1.000000D+00 E=-8.218175D+00 MO Center= 1.8D+00, 2.6D-02, 2.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.557080 3 S s 86 0.490919 3 S s 85 -0.302059 3 S s 50 -0.197784 2 S s 49 -0.174327 2 S s 84 -0.112706 3 S s 48 0.107265 2 S s 47 0.040023 2 S s 88 0.025410 3 S s Vector 4 Occ=1.000000D+00 E=-8.218173D+00 MO Center= -1.8D+00, 2.6D-02, 2.5D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.557115 2 S s 49 0.490923 2 S s 48 -0.302060 2 S s 87 0.197882 3 S s 86 0.174339 3 S s 47 -0.112706 2 S s 85 -0.107266 3 S s 84 -0.040023 3 S s 51 0.025461 2 S s Vector 5 Occ=1.000000D+00 E=-6.175652D+00 MO Center= 5.3D-01, 2.6D-02, 2.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.554594 3 S px 56 -0.438724 2 S px 90 0.296564 3 S px 53 -0.234619 2 S px 100 0.047016 3 S px 63 -0.037331 2 S px Vector 6 Occ=1.000000D+00 E=-6.175643D+00 MO Center= -5.3D-01, 2.6D-02, 2.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.554695 2 S px 93 0.438852 3 S px 53 0.296556 2 S px 90 0.234608 3 S px 63 0.046440 2 S px 100 0.036603 3 S px Vector 7 Occ=1.000000D+00 E=-6.174136D+00 MO Center= 2.2D+00, 2.6D-02, 2.5D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.501382 3 S py 95 0.482702 3 S pz 91 0.267351 3 S py 92 0.257390 3 S pz 57 -0.093030 2 S py 58 -0.089566 2 S pz 54 -0.049608 2 S py 55 -0.047761 2 S pz 101 0.041755 3 S py 102 0.040199 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174135D+00 MO Center= 2.2D+00, 2.6D-02, 2.5D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.501426 3 S pz 94 0.482745 3 S py 92 -0.267374 3 S pz 91 0.257413 3 S py 58 0.093669 2 S pz 57 -0.090175 2 S py 55 0.049949 2 S pz 54 -0.048086 2 S py 102 -0.041759 3 S pz 101 0.040203 3 S py Vector 9 Occ=1.000000D+00 E=-6.174134D+00 MO Center= -2.2D+00, 2.6D-02, 2.5D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.501385 2 S py 58 0.482700 2 S pz 54 0.267352 2 S py 55 0.257389 2 S pz 94 0.093035 3 S py 95 0.089572 3 S pz 91 0.049607 3 S py 92 0.047760 3 S pz 64 0.041749 2 S py 65 0.040193 2 S pz Vector 10 Occ=1.000000D+00 E=-6.174133D+00 MO Center= -2.2D+00, 2.6D-02, 2.5D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.501429 2 S pz 57 0.482744 2 S py 55 -0.267375 2 S pz 54 0.257411 2 S py 95 -0.093675 3 S pz 94 0.090182 3 S py 92 -0.049948 3 S pz 91 0.048086 3 S py 65 -0.041753 2 S pz 64 0.040197 2 S py Vector 11 Occ=1.000000D+00 E=-4.217847D+00 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031021 1 Pt s 2 -0.899754 1 Pt s 1 0.304431 1 Pt s 4 0.304886 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466600D+00 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355304 1 Pt py 12 0.341935 1 Pt pz 8 0.330613 1 Pt py 9 0.318174 1 Pt pz 14 0.083657 1 Pt py 15 0.080509 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466428D+00 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355302 1 Pt pz 11 -0.341933 1 Pt py 9 0.330616 1 Pt pz 8 -0.318176 1 Pt py 15 0.083675 1 Pt pz 14 -0.080527 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.442025D+00 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489061 1 Pt px 7 0.457657 1 Pt px 13 0.124060 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986745D-01 MO Center= 1.2D-04, 2.0D-02, 1.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460394 2 S s 88 0.460418 3 S s 50 -0.238250 2 S s 87 -0.238262 3 S s 52 0.210864 2 S s 89 0.210874 3 S s 49 -0.152659 2 S s 86 -0.152667 3 S s 3 -0.148693 1 Pt s 25 0.125858 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.752234D-01 MO Center= -8.2D-05, 2.5D-02, 2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492855 2 S s 88 -0.492834 3 S s 50 -0.253418 2 S s 87 0.253406 3 S s 52 0.216759 2 S s 89 -0.216748 3 S s 49 -0.162520 2 S s 86 0.162513 3 S s 10 0.082829 1 Pt px 48 0.074626 2 S s Vector 17 Occ=1.000000D+00 E=-6.177406D-01 MO Center= 2.9D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415861 1 Pt dxx 25 0.295138 1 Pt dxx 66 0.276257 2 S px 103 -0.276260 3 S px 22 -0.217042 1 Pt dyy 24 -0.217005 1 Pt dzz 51 -0.170594 2 S s 88 -0.170594 3 S s 3 -0.157953 1 Pt s 63 0.142983 2 S px Vector 18 Occ=1.000000D+00 E=-5.752364D-01 MO Center= 2.1D-05, -6.6D-03, -6.4D-03, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228098 1 Pt dyz 29 0.591855 1 Pt dyz 35 0.174429 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.655347D-01 MO Center= 1.0D-05, 3.3D-04, 3.2D-04, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.755650 1 Pt dxy 21 0.727206 1 Pt dxz 26 0.399812 1 Pt dxy 27 0.384762 1 Pt dxz 32 0.142227 1 Pt dxy 33 0.136873 1 Pt dxz 67 -0.105353 2 S py 104 0.105352 3 S py 68 -0.101387 2 S pz 105 0.101387 3 S pz Vector 20 Occ=1.000000D+00 E=-5.653507D-01 MO Center= 1.8D-05, -2.8D-03, -2.7D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756317 1 Pt dxz 20 0.727848 1 Pt dxy 27 -0.400172 1 Pt dxz 26 0.385109 1 Pt dxy 33 -0.142412 1 Pt dxz 32 0.137051 1 Pt dxy 68 0.106047 2 S pz 105 -0.106047 3 S pz 67 -0.102055 2 S py 104 0.102055 3 S py Vector 21 Occ=1.000000D+00 E=-5.459632D-01 MO Center= 1.5D-05, -6.0D-03, -5.8D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606423 1 Pt dyy 24 -0.606423 1 Pt dzz 28 0.298222 1 Pt dyy 30 -0.298222 1 Pt dzz 34 0.097825 1 Pt dyy 36 -0.097825 1 Pt dzz 23 -0.046525 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.104943D-01 MO Center= 8.5D-05, 1.8D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.427761 2 S px 103 0.427772 3 S px 63 0.207699 2 S px 100 0.207705 3 S px 69 0.181953 2 S px 106 0.181958 3 S px 10 0.170342 1 Pt px 56 -0.142124 2 S px 93 -0.142128 3 S px 16 -0.134978 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.042064D-01 MO Center= -6.1D-05, 5.8D-03, 5.6D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459131 1 Pt s 5 -0.461055 1 Pt s 19 0.454957 1 Pt dxx 2 -0.262477 1 Pt s 22 -0.206968 1 Pt dyy 24 -0.207055 1 Pt dzz 25 0.187201 1 Pt dxx 6 -0.182612 1 Pt s 28 -0.157848 1 Pt dyy 30 -0.157886 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103198D-01 MO Center= 6.9D-05, 1.3D-02, 1.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291297 2 S py 104 0.291304 3 S py 68 0.280332 2 S pz 105 0.280340 3 S pz 70 0.172527 2 S py 107 0.172532 3 S py 71 0.166033 2 S pz 108 0.166037 3 S pz 64 0.139605 2 S py 101 0.139609 3 S py Vector 25 Occ=0.000000D+00 E=-4.103129D-01 MO Center= 6.6D-05, 2.1D-02, 2.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291490 2 S pz 105 -0.291497 3 S pz 67 0.280518 2 S py 104 0.280525 3 S py 71 -0.172863 2 S pz 108 -0.172867 3 S pz 70 0.166356 2 S py 107 0.166360 3 S py 65 -0.139660 2 S pz 102 -0.139663 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672596D-01 MO Center= -3.3D-05, 2.1D-02, 2.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413728 1 Pt dxy 21 0.398140 1 Pt dxz 67 0.287125 2 S py 104 -0.287118 3 S py 68 0.276307 2 S pz 105 -0.276301 3 S pz 26 0.192880 1 Pt dxy 27 0.185613 1 Pt dxz 70 0.185034 2 S py 107 -0.185029 3 S py Vector 27 Occ=0.000000D+00 E=-3.672351D-01 MO Center= -3.0D-05, 2.1D-02, 2.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413691 1 Pt dxz 20 0.398105 1 Pt dxy 68 -0.287399 2 S pz 105 0.287392 3 S pz 67 0.276571 2 S py 104 -0.276565 3 S py 27 -0.192826 1 Pt dxz 26 0.185561 1 Pt dxy 71 -0.185207 2 S pz 108 0.185203 3 S pz Vector 28 Occ=0.000000D+00 E=-2.084092D-01 MO Center= 2.1D-05, -4.8D-02, -4.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.336965 1 Pt s 5 0.743395 1 Pt s 19 0.355282 1 Pt dxx 69 -0.354082 2 S px 106 0.354082 3 S px 66 -0.312772 2 S px 103 0.312772 3 S px 3 -0.309983 1 Pt s 52 -0.302468 2 S s 89 -0.302470 3 S s Vector 29 Occ=0.000000D+00 E=-1.751967D-01 MO Center= 1.7D-05, -7.2D-03, -6.9D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.765062 1 Pt pz 17 0.736238 1 Pt py 15 -0.240868 1 Pt pz 14 0.231793 1 Pt py 12 0.200779 1 Pt pz 11 -0.193215 1 Pt py 71 0.161985 2 S pz 108 0.161985 3 S pz 70 -0.155883 2 S py 107 -0.155882 3 S py Vector 30 Occ=0.000000D+00 E=-1.750541D-01 MO Center= 1.8D-05, 5.6D-02, 5.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.763712 1 Pt py 18 0.734939 1 Pt pz 14 0.239944 1 Pt py 15 0.230904 1 Pt pz 6 0.215299 1 Pt s 11 -0.200065 1 Pt py 12 -0.192528 1 Pt pz 70 -0.161716 2 S py 107 -0.161716 3 S py 71 -0.155623 2 S pz Vector 31 Occ=0.000000D+00 E=-1.142560D-01 MO Center= 8.9D-05, -3.8D-03, -3.7D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.479270 2 S s 96 -1.479323 3 S s 16 0.476013 1 Pt px 52 -0.376500 2 S s 89 0.376510 3 S s 69 0.311942 2 S px 106 0.311960 3 S px 51 -0.243704 2 S s 88 0.243706 3 S s 50 0.093744 2 S s Vector 32 Occ=0.000000D+00 E=-1.062148D-01 MO Center= -4.9D-05, 1.4D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.449124 2 S s 96 1.449081 3 S s 4 -0.769542 1 Pt s 31 -0.758990 1 Pt dxx 34 -0.556474 1 Pt dyy 36 -0.556474 1 Pt dzz 69 0.463659 2 S px 106 -0.463649 3 S px 3 0.440032 1 Pt s 28 -0.439411 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.649432D-02 MO Center= 1.3D-04, -1.1D-01, -1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.831337 2 S py 98 0.831359 3 S py 62 0.808597 2 S pz 99 0.808619 3 S pz 17 -0.572953 1 Pt py 18 -0.557247 1 Pt pz 6 -0.527501 1 Pt s 60 0.372488 2 S px 97 -0.372592 3 S px 70 -0.252017 2 S py Vector 34 Occ=0.000000D+00 E=-6.635362D-02 MO Center= 9.8D-05, 4.0D-02, 4.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.862400 2 S pz 99 -0.862423 3 S pz 61 0.838180 2 S py 98 0.838203 3 S py 18 0.591070 1 Pt pz 17 -0.574503 1 Pt py 71 0.261854 2 S pz 108 0.261862 3 S pz 70 -0.254493 2 S py 107 -0.254500 3 S py Vector 35 Occ=0.000000D+00 E=-6.442083D-02 MO Center= 2.7D-05, 2.0D-01, 1.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.335726 2 S px 97 1.335732 3 S px 6 1.242422 1 Pt s 69 0.435584 2 S px 106 -0.435589 3 S px 59 -0.336673 2 S s 96 -0.336668 3 S s 52 0.283000 2 S s 89 0.283013 3 S s 61 0.227195 2 S py Vector 36 Occ=0.000000D+00 E=-5.563960D-02 MO Center= -2.6D-05, 2.3D-02, 2.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.847529 2 S py 98 -0.847512 3 S py 62 0.825470 2 S pz 99 -0.825454 3 S pz 70 -0.314136 2 S py 107 0.314130 3 S py 71 -0.305982 2 S pz 108 0.305976 3 S pz 60 -0.187427 2 S px 97 -0.187458 3 S px Vector 37 Occ=0.000000D+00 E=-5.552905D-02 MO Center= -6.3D-05, 2.6D-02, 2.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.852227 2 S pz 99 0.852201 3 S pz 61 0.829922 2 S py 98 -0.829897 3 S py 71 0.317264 2 S pz 108 -0.317254 3 S pz 70 -0.308938 2 S py 107 0.308929 3 S py 68 0.114563 2 S pz 105 -0.114562 3 S pz Vector 38 Occ=0.000000D+00 E=-4.921174D-02 MO Center= -6.9D-05, 7.7D-02, 7.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.912365 2 S s 96 -1.912350 3 S s 60 1.770083 2 S px 97 1.770050 3 S px 16 1.574122 1 Pt px 78 -0.154527 2 S dxx 115 0.154528 3 S dxx 66 -0.146178 2 S px 103 -0.146175 3 S px 69 0.090167 2 S px Vector 39 Occ=0.000000D+00 E= 3.114391D-02 MO Center= 1.0D-05, -7.1D-02, -6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.213481 1 Pt px 59 4.663262 2 S s 96 -4.663218 3 S s 69 1.785740 2 S px 106 1.785731 3 S px 52 1.513373 2 S s 89 -1.513355 3 S s 60 0.925230 2 S px 97 0.925213 3 S px 78 -0.214372 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.683850D-02 MO Center= 1.9D-05, -4.6D-03, -4.4D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.836946 1 Pt dyz 29 -0.569088 1 Pt dyz 23 -0.448671 1 Pt dyz 82 0.313669 2 S dyz 119 0.313671 3 S dyz 6 -0.246239 1 Pt s 76 0.074050 2 S dyz 113 0.074050 3 S dyz 59 0.072760 2 S s 96 0.072729 3 S s Vector 41 Occ=0.000000D+00 E= 4.852706D-02 MO Center= 1.6D-05, -4.2D-02, -4.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.538498 1 Pt s 59 -6.093486 2 S s 96 -6.093489 3 S s 60 -3.272797 2 S px 97 3.272794 3 S px 4 -3.229525 1 Pt s 34 -2.981743 1 Pt dyy 36 -2.982594 1 Pt dzz 31 -2.690990 1 Pt dxx 25 -1.637683 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.063281D-02 MO Center= 1.9D-05, -4.6D-03, -4.4D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917736 1 Pt dyy 36 -0.917741 1 Pt dzz 28 -0.295184 1 Pt dyy 30 0.295182 1 Pt dzz 22 -0.227315 1 Pt dyy 24 0.227315 1 Pt dzz 81 0.160239 2 S dyy 83 -0.160239 2 S dzz 118 0.160240 3 S dyy 120 -0.160240 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.405419D-02 MO Center= 2.5D-05, 5.3D-03, 5.1D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.490007 1 Pt dxz 32 1.433784 1 Pt dxy 71 -0.499060 2 S pz 108 0.499061 3 S pz 70 0.480228 2 S py 107 -0.480229 3 S py 27 0.422842 1 Pt dxz 26 -0.406887 1 Pt dxy 21 0.375590 1 Pt dxz 20 -0.361418 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.428659D-02 MO Center= 2.6D-05, 4.1D-02, 4.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.490360 1 Pt dxy 33 1.434124 1 Pt dxz 16 0.607389 1 Pt px 70 0.498057 2 S py 107 -0.498057 3 S py 71 0.479266 2 S pz 108 -0.479266 3 S pz 26 -0.421768 1 Pt dxy 59 0.411560 2 S s 96 -0.411667 3 S s Vector 45 Occ=0.000000D+00 E= 1.231787D-01 MO Center= 1.1D-04, 3.4D-02, 3.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.051532 1 Pt s 52 -3.179863 2 S s 89 -3.179897 3 S s 69 -2.796652 2 S px 106 2.796707 3 S px 60 1.875693 2 S px 97 -1.875777 3 S px 31 1.574616 1 Pt dxx 4 -1.342784 1 Pt s 25 -0.876474 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399738D-01 MO Center= -7.4D-05, 2.0D-02, 2.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.250264 2 S px 97 2.250201 3 S px 59 1.861365 2 S s 96 -1.861342 3 S s 69 -1.671041 2 S px 106 -1.670949 3 S px 16 1.261308 1 Pt px 52 -0.925988 2 S s 89 0.925875 3 S s 13 -0.759563 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.531982D-01 MO Center= 6.4D-05, 2.3D-02, 2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.299187 2 S pz 108 -1.299217 3 S pz 70 1.236116 2 S py 107 1.236145 3 S py 62 0.804503 2 S pz 99 0.804528 3 S pz 61 -0.765426 2 S py 98 -0.765449 3 S py 68 0.474749 2 S pz 105 0.474759 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532358D-01 MO Center= 6.0D-05, 7.6D-02, 7.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.296694 2 S py 107 1.296722 3 S py 71 1.233687 2 S pz 108 1.233713 3 S pz 61 -0.804935 2 S py 98 -0.804958 3 S py 62 -0.765844 2 S pz 99 -0.765866 3 S pz 67 -0.473558 2 S py 104 -0.473567 3 S py Vector 49 Occ=0.000000D+00 E= 1.731409D-01 MO Center= 5.4D-05, 3.3D-02, 3.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.481584 1 Pt s 4 -4.648317 1 Pt s 31 -3.598473 1 Pt dxx 34 -2.313109 1 Pt dyy 36 -2.313065 1 Pt dzz 28 -2.213650 1 Pt dyy 30 -2.213656 1 Pt dzz 6 2.199395 1 Pt s 25 -2.064823 1 Pt dxx 69 1.599479 2 S px Vector 50 Occ=0.000000D+00 E= 1.769747D-01 MO Center= -3.2D-05, 2.8D-02, 2.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.486447 2 S pz 108 1.486420 3 S pz 70 1.378081 2 S py 107 -1.378056 3 S py 62 1.138172 2 S pz 99 -1.138155 3 S pz 61 -1.055213 2 S py 98 1.055197 3 S py 68 0.505266 2 S pz 105 -0.505256 3 S pz Vector 51 Occ=0.000000D+00 E= 1.770042D-01 MO Center= -2.5D-05, 4.5D-02, 4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.485266 2 S py 107 -1.485241 3 S py 71 1.376897 2 S pz 108 -1.376874 3 S pz 61 -1.136875 2 S py 98 1.136852 3 S py 62 -1.053908 2 S pz 99 1.053886 3 S pz 67 -0.504876 2 S py 104 0.504870 3 S py Vector 52 Occ=0.000000D+00 E= 1.983779D-01 MO Center= -2.9D-05, 4.9D-02, 4.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.474337 1 Pt px 59 2.130109 2 S s 96 -2.130088 3 S s 69 1.614935 2 S px 106 1.614904 3 S px 52 -1.120684 2 S s 89 1.120656 3 S s 78 0.665293 2 S dxx 115 -0.665280 3 S dxx 13 -0.522641 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018235D-01 MO Center= 3.6D-05, 2.4D-02, 2.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.091964 2 S dyz 119 -1.091955 3 S dyz 76 0.238967 2 S dyz 113 -0.238965 3 S dyz 41 -0.157220 1 Pt fxyz 116 0.031122 3 S dxy 79 0.030738 2 S dxy 117 0.029952 3 S dxz 80 0.029582 2 S dxz Vector 54 Occ=0.000000D+00 E= 2.019500D-01 MO Center= 4.7D-05, 2.4D-02, 2.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.546016 2 S dyy 83 -0.546016 2 S dzz 118 -0.546016 3 S dyy 120 0.546017 3 S dzz 75 0.119525 2 S dyy 77 -0.119525 2 S dzz 112 -0.119526 3 S dyy 114 0.119526 3 S dzz 40 -0.076915 1 Pt fxyy 42 0.076915 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.023019D-01 MO Center= 6.0D-05, 2.3D-03, 2.2D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.782155 1 Pt py 18 0.753629 1 Pt pz 79 -0.695300 2 S dxy 116 0.695285 3 S dxy 80 -0.669946 2 S dxz 117 0.669931 3 S dxz 6 0.648444 1 Pt s 14 -0.616683 1 Pt py 15 -0.594200 1 Pt pz 52 -0.475348 2 S s Vector 56 Occ=0.000000D+00 E= 2.024338D-01 MO Center= 3.8D-05, 1.4D-02, 1.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.781466 1 Pt pz 17 0.752965 1 Pt py 80 0.700337 2 S dxz 117 -0.700326 3 S dxz 79 -0.674790 2 S dxy 116 0.674779 3 S dxy 15 0.620094 1 Pt pz 14 -0.597471 1 Pt py 12 -0.238658 1 Pt pz 11 0.229950 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.438633D-01 MO Center= -3.8D-05, 3.0D-02, 2.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.059113 2 S dyz 119 1.059084 3 S dyz 35 -0.899636 1 Pt dyz 76 0.238943 2 S dyz 113 0.238937 3 S dyz 29 0.221837 1 Pt dyz 23 0.155805 1 Pt dyz 79 0.044992 2 S dxy 116 -0.044993 3 S dxy 80 0.043300 2 S dxz Vector 58 Occ=0.000000D+00 E= 2.444497D-01 MO Center= -3.7D-05, 3.0D-02, 2.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.528546 2 S dyy 83 -0.528546 2 S dzz 118 0.528532 3 S dyy 120 -0.528532 3 S dzz 34 -0.457523 1 Pt dyy 36 0.457523 1 Pt dzz 75 0.119272 2 S dyy 77 -0.119272 2 S dzz 112 0.119269 3 S dyy 114 -0.119269 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.501400D-01 MO Center= 8.6D-05, -3.8D-02, -3.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.161604 1 Pt s 5 8.661082 1 Pt s 4 -7.776680 1 Pt s 34 -6.027933 1 Pt dyy 36 -6.028029 1 Pt dzz 59 -5.332802 2 S s 96 -5.332439 3 S s 31 -4.780664 1 Pt dxx 25 -3.734477 1 Pt dxx 52 3.697323 2 S s Vector 60 Occ=0.000000D+00 E= 3.578778D-01 MO Center= -6.1D-05, -6.4D-02, -6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.834369 1 Pt px 52 7.766413 2 S s 89 -7.765921 3 S s 59 3.555820 2 S s 96 -3.556482 3 S s 69 2.730572 2 S px 106 2.730448 3 S px 51 -2.069174 2 S s 88 2.069026 3 S s 81 -1.333026 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.711654D-01 MO Center= 2.3D-05, -8.7D-04, -8.4D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.954751 1 Pt pz 14 1.880682 1 Pt py 12 0.818107 1 Pt pz 11 -0.787107 1 Pt py 18 0.689219 1 Pt pz 17 -0.663101 1 Pt py 39 0.477194 1 Pt fxxz 62 -0.475807 2 S pz 99 -0.475811 3 S pz 38 -0.459112 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.719695D-01 MO Center= 2.2D-05, -3.1D-02, -3.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.195075 1 Pt s 5 2.317975 1 Pt s 4 -1.962876 1 Pt s 14 -1.905064 1 Pt py 15 -1.832848 1 Pt pz 34 -1.482969 1 Pt dyy 36 -1.482690 1 Pt dzz 59 -1.294531 2 S s 96 -1.294139 3 S s 31 -1.139994 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.261799D-01 MO Center= 5.6D-06, 5.0D-03, 4.8D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.066324 1 Pt dxz 32 1.988451 1 Pt dxy 71 -0.914099 2 S pz 108 0.914093 3 S pz 70 0.879651 2 S py 107 -0.879645 3 S py 80 -0.841663 2 S dxz 117 -0.841657 3 S dxz 79 0.809944 2 S dxy 116 0.809938 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.268862D-01 MO Center= 6.3D-06, 4.8D-02, 4.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.073030 1 Pt dxy 33 1.994905 1 Pt dxz 16 1.035309 1 Pt px 70 0.906121 2 S py 107 -0.906113 3 S py 71 0.871971 2 S pz 108 -0.871963 3 S pz 79 0.838250 2 S dxy 116 0.838242 3 S dxy 52 0.807506 2 S s Vector 65 Occ=0.000000D+00 E= 4.427097D-01 MO Center= 1.8D-05, 2.7D-02, 2.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.615420 1 Pt s 4 -3.708709 1 Pt s 31 -3.517321 1 Pt dxx 6 2.907464 1 Pt s 28 -1.699122 1 Pt dyy 30 -1.699116 1 Pt dzz 34 -1.355827 1 Pt dyy 36 -1.355871 1 Pt dzz 25 -1.219748 1 Pt dxx 69 -0.543614 2 S px Vector 66 Occ=0.000000D+00 E= 5.559573D-01 MO Center= 3.0D-05, -6.7D-03, -6.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.002964 2 S s 89 -9.002958 3 S s 31 8.404246 1 Pt dxx 6 -3.745718 1 Pt s 5 3.583175 1 Pt s 69 -3.276410 2 S px 106 3.276417 3 S px 60 1.647909 2 S px 97 -1.647922 3 S px 51 1.623812 2 S s Vector 67 Occ=0.000000D+00 E= 7.258064D-01 MO Center= 7.9D-06, -4.3D-05, -4.1D-05, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500519 1 Pt px 52 3.238891 2 S s 89 -3.238846 3 S s 69 1.619626 2 S px 106 1.619609 3 S px 10 -1.325357 1 Pt px 16 1.305951 1 Pt px 51 -1.077295 2 S s 88 1.077289 3 S s 37 -0.841788 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.268985D-01 MO Center= 1.5D-05, -9.1D-03, -8.7D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.292465 1 Pt s 4 -23.629664 1 Pt s 6 15.047252 1 Pt s 25 -12.435792 1 Pt dxx 28 -12.064489 1 Pt dyy 30 -12.064490 1 Pt dzz 31 -9.533967 1 Pt dxx 34 -8.459771 1 Pt dyy 36 -8.459775 1 Pt dzz 3 4.601496 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.088020D+00 MO Center= 1.7D-05, -6.3D-03, -6.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892726 1 Pt dyz 23 -1.889202 1 Pt dyz 35 -1.392069 1 Pt dyz 28 0.058083 1 Pt dyy 30 -0.052881 1 Pt dzz 82 0.039842 2 S dyz 119 0.039842 3 S dyz 22 -0.036645 1 Pt dyy 24 0.035824 1 Pt dzz 36 0.028220 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104720D+00 MO Center= 1.7D-05, -6.1D-03, -5.9D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443219 1 Pt dyy 30 -1.443219 1 Pt dzz 22 -0.948708 1 Pt dyy 24 0.948708 1 Pt dzz 34 -0.690603 1 Pt dyy 36 0.690602 1 Pt dzz 29 -0.110723 1 Pt dyz 23 0.072784 1 Pt dyz 35 0.052983 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140360D+00 MO Center= 4.6D-05, -2.6D-02, -2.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.380373 2 S s 89 -5.380489 3 S s 16 3.359845 1 Pt px 81 -1.718519 2 S dyy 83 -1.718527 2 S dzz 118 1.718562 3 S dyy 120 1.718569 3 S dzz 78 -1.556233 2 S dxx 115 1.556269 3 S dxx 69 1.176785 2 S px Vector 72 Occ=0.000000D+00 E= 1.147791D+00 MO Center= 2.7D-05, 1.8D-03, 1.8D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.143608 1 Pt dxz 26 2.062866 1 Pt dxy 21 1.348619 1 Pt dxz 33 1.317527 1 Pt dxz 20 -1.297821 1 Pt dxy 32 -1.267901 1 Pt dxy 68 0.212562 2 S pz 105 -0.212572 3 S pz 65 -0.205701 2 S pz 102 0.205709 3 S pz Vector 73 Occ=0.000000D+00 E= 1.148487D+00 MO Center= 1.8D-05, 5.2D-02, 5.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.061320 1 Pt dxy 27 1.983673 1 Pt dxz 52 -1.445580 2 S s 89 1.445592 3 S s 20 -1.293373 1 Pt dxy 32 -1.281390 1 Pt dxy 21 -1.244654 1 Pt dxz 33 -1.233123 1 Pt dxz 16 -1.083275 1 Pt px 81 0.425431 2 S dyy Vector 74 Occ=0.000000D+00 E= 1.160541D+00 MO Center= 1.8D-05, -4.2D-03, -4.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.773076 1 Pt fyyz 45 1.602560 1 Pt fyzz 38 -0.630760 1 Pt fxxy 39 -0.607089 1 Pt fxxz 46 -0.386428 1 Pt fzzz 43 -0.321612 1 Pt fyyy 5 0.259749 1 Pt s 52 0.224224 2 S s 89 0.223741 3 S s 6 0.215719 1 Pt s Vector 75 Occ=0.000000D+00 E= 1.160615D+00 MO Center= 1.2D-05, -8.0D-03, -7.7D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.775420 1 Pt fyzz 44 -1.604409 1 Pt fyyz 39 0.623695 1 Pt fxxz 38 -0.600290 1 Pt fxxy 43 -0.389372 1 Pt fyyy 46 0.324476 1 Pt fzzz 65 -0.129066 2 S pz 68 0.129215 2 S pz 102 -0.129061 3 S pz 105 0.129210 3 S pz Vector 76 Occ=0.000000D+00 E= 1.165969D+00 MO Center= 9.5D-06, -2.4D-02, -2.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.843712 1 Pt fxyz 26 -0.167092 1 Pt dxy 27 -0.160810 1 Pt dxz 32 0.121501 1 Pt dxy 33 0.116933 1 Pt dxz 76 0.107891 2 S dyz 113 -0.107886 3 S dyz 20 0.101499 1 Pt dxy 21 0.097682 1 Pt dxz 42 -0.080668 1 Pt fxzz Vector 77 Occ=0.000000D+00 E= 1.176009D+00 MO Center= 1.0D-05, 1.8D-02, 1.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.448760 1 Pt fxxy 39 1.394277 1 Pt fxxz 5 -0.763907 1 Pt s 6 -0.662742 1 Pt s 52 -0.608537 2 S s 89 -0.608461 3 S s 4 0.587167 1 Pt s 46 -0.544836 1 Pt fzzz 43 -0.530842 1 Pt fyyy 31 0.435907 1 Pt dxx Vector 78 Occ=0.000000D+00 E= 1.176051D+00 MO Center= 9.1D-06, -9.8D-04, -9.4D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.456482 1 Pt fxxz 38 1.401709 1 Pt fxxy 43 -0.544266 1 Pt fyyy 46 0.530692 1 Pt fzzz 45 0.397568 1 Pt fyzz 68 -0.314330 2 S pz 105 -0.314327 3 S pz 65 0.312671 2 S pz 102 0.312667 3 S pz 44 -0.308575 1 Pt fyyz Vector 79 Occ=0.000000D+00 E= 1.182938D+00 MO Center= 1.6D-05, -1.6D-02, -1.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.925192 1 Pt fxyy 42 -1.925192 1 Pt fxzz 41 -0.147704 1 Pt fxyz 27 0.093930 1 Pt dxz 26 -0.090399 1 Pt dxy 33 -0.075339 1 Pt dxz 32 0.072507 1 Pt dxy 21 -0.055630 1 Pt dxz 75 0.055348 2 S dyy 77 -0.055348 2 S dzz Vector 80 Occ=0.000000D+00 E= 1.227748D+00 MO Center= -5.7D-06, -1.9D-02, -1.9D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.363004 1 Pt s 5 10.762290 1 Pt s 4 -7.810319 1 Pt s 52 6.538480 2 S s 89 6.538375 3 S s 25 -4.463684 1 Pt dxx 34 -4.012020 1 Pt dyy 36 -4.012064 1 Pt dzz 31 -3.784475 1 Pt dxx 28 -3.337714 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.334096D+00 MO Center= 3.0D-05, 2.6D-02, 2.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.905183 2 S s 89 -5.905232 3 S s 16 2.119306 1 Pt px 78 -2.000432 2 S dxx 115 2.000443 3 S dxx 81 -1.969180 2 S dyy 83 -1.969173 2 S dzz 118 1.969189 3 S dyy 120 1.969182 3 S dzz 50 -0.810180 2 S s Vector 82 Occ=0.000000D+00 E= 1.464864D+00 MO Center= 2.4D-04, 2.5D-02, 2.4D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993694 2 S pz 105 0.993790 3 S pz 67 0.955432 2 S py 104 -0.955524 3 S py 65 0.891438 2 S pz 102 -0.891524 3 S pz 64 -0.857113 2 S py 101 0.857196 3 S py 71 0.821765 2 S pz 108 -0.821832 3 S pz Vector 83 Occ=0.000000D+00 E= 1.464953D+00 MO Center= 2.5D-04, 2.2D-02, 2.1D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993339 2 S py 104 -0.993442 3 S py 68 0.955090 2 S pz 105 -0.955189 3 S pz 64 -0.891055 2 S py 101 0.891146 3 S py 65 -0.856744 2 S pz 102 0.856832 3 S pz 70 -0.821357 2 S py 107 0.821428 3 S py Vector 84 Occ=0.000000D+00 E= 1.478277D+00 MO Center= -2.2D-04, 3.0D-02, 2.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.943138 2 S py 104 0.943030 3 S py 68 0.907871 2 S pz 105 0.907767 3 S pz 64 -0.845669 2 S py 101 -0.845573 3 S py 65 -0.814047 2 S pz 102 -0.813953 3 S pz 38 -0.724504 1 Pt fxxy 39 -0.697413 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478429D+00 MO Center= -2.0D-04, 2.2D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942789 2 S pz 105 -0.942687 3 S pz 67 0.907534 2 S py 104 0.907437 3 S py 65 0.845402 2 S pz 102 0.845311 3 S pz 64 -0.813789 2 S py 101 -0.813702 3 S py 39 0.726361 1 Pt fxxz 38 -0.699199 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.531756D+00 MO Center= 6.8D-06, -3.5D-03, -3.4D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.686134 1 Pt s 4 -11.514635 1 Pt s 31 -8.088970 1 Pt dxx 6 8.043187 1 Pt s 52 6.921262 2 S s 89 6.921218 3 S s 28 -6.424939 1 Pt dyy 30 -6.424944 1 Pt dzz 25 -3.918590 1 Pt dxx 34 -3.693470 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743104D+00 MO Center= 5.9D-05, 1.7D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.094312 2 S s 89 -3.094360 3 S s 16 1.501524 1 Pt px 69 1.413524 2 S px 106 1.413549 3 S px 66 -1.289225 2 S px 103 -1.289258 3 S px 81 -1.062352 2 S dyy 83 -1.062368 2 S dzz 118 1.062371 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825186D+00 MO Center= -2.4D-05, 2.0D-02, 2.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.746921 1 Pt s 4 -5.500858 1 Pt s 28 -3.727632 1 Pt dyy 30 -3.727673 1 Pt dzz 6 3.190880 1 Pt s 34 -1.950315 1 Pt dyy 36 -1.950309 1 Pt dzz 31 -1.824175 1 Pt dxx 25 -1.746041 1 Pt dxx 52 1.620168 2 S s Vector 89 Occ=0.000000D+00 E= 1.870978D+00 MO Center= 3.0D-04, 2.6D-02, 2.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.351099 2 S dyz 113 -1.351267 3 S dyz 82 -0.838600 2 S dyz 119 0.838706 3 S dyz 41 -0.357437 1 Pt fxyz 77 -0.026298 2 S dzz 114 0.026302 3 S dzz 73 0.025584 2 S dxy 75 0.025545 2 S dyy 110 0.025588 3 S dxy Vector 90 Occ=0.000000D+00 E= 1.871149D+00 MO Center= 3.1D-04, 2.6D-02, 2.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675439 2 S dyy 77 -0.675439 2 S dzz 112 -0.675523 3 S dyy 114 0.675523 3 S dzz 81 -0.419321 2 S dyy 83 0.419321 2 S dzz 118 0.419375 3 S dyy 120 -0.419375 3 S dzz 40 -0.182751 1 Pt fxyy 42 0.182751 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883639D+00 MO Center= -2.7D-04, 2.5D-02, 2.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356844 2 S dyz 113 1.356677 3 S dyz 82 -0.864395 2 S dyz 119 -0.864291 3 S dyz 35 0.234096 1 Pt dyz 29 -0.110256 1 Pt dyz 23 0.034921 1 Pt dyz 75 0.026262 2 S dyy 112 0.026259 3 S dyy 77 -0.025833 2 S dzz Vector 92 Occ=0.000000D+00 E= 1.883690D+00 MO Center= -2.7D-04, 2.5D-02, 2.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678418 2 S dyy 77 -0.678418 2 S dzz 112 0.678333 3 S dyy 114 -0.678333 3 S dzz 81 -0.432219 2 S dyy 83 0.432219 2 S dzz 118 -0.432167 3 S dyy 120 0.432167 3 S dzz 34 0.117170 1 Pt dyy 36 -0.117171 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959818D+00 MO Center= 7.8D-05, 2.3D-02, 2.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940494 2 S dxz 111 0.940521 3 S dxz 73 0.905066 2 S dxy 110 -0.905092 3 S dxy 39 -0.806417 1 Pt fxxz 38 0.776039 1 Pt fxxy 80 0.668161 2 S dxz 117 -0.668183 3 S dxz 79 -0.642992 2 S dxy 116 0.643013 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.960513D+00 MO Center= 7.8D-05, 2.2D-02, 2.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.938873 2 S dxy 110 -0.938901 3 S dxy 74 0.903506 2 S dxz 111 -0.903532 3 S dxz 38 0.802465 1 Pt fxxy 39 0.772236 1 Pt fxxz 79 -0.668071 2 S dxy 116 0.668094 3 S dxy 80 -0.642905 2 S dxz 117 0.642927 3 S dxz Vector 95 Occ=0.000000D+00 E= 2.025687D+00 MO Center= -4.2D-05, 2.5D-02, 2.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991542 2 S dxz 111 -0.991516 3 S dxz 73 0.954196 2 S dxy 110 0.954171 3 S dxy 80 0.824898 2 S dxz 117 0.824879 3 S dxz 79 -0.793828 2 S dxy 116 -0.793810 3 S dxy 33 0.617638 1 Pt dxz 32 -0.594375 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025804D+00 MO Center= -4.3D-05, 2.4D-02, 2.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.991064 2 S dxy 110 0.991038 3 S dxy 74 0.953735 2 S dxz 111 0.953710 3 S dxz 79 -0.824696 2 S dxy 116 -0.824677 3 S dxy 80 -0.793634 2 S dxz 117 -0.793615 3 S dxz 32 -0.620131 1 Pt dxy 33 -0.596773 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173622D+00 MO Center= 1.5D-05, -6.3D-03, -6.0D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.278951 1 Pt pz 14 3.153805 1 Pt py 46 1.972572 1 Pt fzzz 44 1.958519 1 Pt fyyz 43 -1.897847 1 Pt fyyy 45 -1.882086 1 Pt fyzz 39 1.777268 1 Pt fxxz 38 -1.709435 1 Pt fxxy 12 0.666768 1 Pt pz 11 -0.641320 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.173669D+00 MO Center= 1.6D-05, -9.9D-03, -9.5D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.277306 1 Pt py 15 3.152221 1 Pt pz 43 -1.971370 1 Pt fyyy 45 -1.956964 1 Pt fyzz 46 -1.896703 1 Pt fzzz 44 -1.880546 1 Pt fyyz 38 -1.778235 1 Pt fxxy 39 -1.710365 1 Pt fxxz 11 -0.666379 1 Pt py 12 -0.640945 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.224133D+00 MO Center= 3.1D-05, 2.0D-02, 1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.980974 1 Pt px 52 1.470225 2 S s 89 -1.470248 3 S s 13 1.351077 1 Pt px 59 1.059418 2 S s 96 -1.059411 3 S s 51 -0.739770 2 S s 88 0.739772 3 S s 78 0.734990 2 S dxx 115 -0.734994 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.367127D+00 MO Center= -1.2D-06, 7.3D-03, 7.0D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.761019 1 Pt s 4 -4.355430 1 Pt s 28 -3.446890 1 Pt dyy 30 -3.446924 1 Pt dzz 52 -2.542524 2 S s 89 -2.542506 3 S s 66 -1.685693 2 S px 103 1.685676 3 S px 6 1.632708 1 Pt s 25 -1.492578 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508730D+00 MO Center= 3.0D-05, -5.4D-03, -5.2D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.158656 1 Pt px 40 -3.991237 1 Pt fxyy 42 -3.991303 1 Pt fxzz 37 -2.963842 1 Pt fxxx 10 -1.809298 1 Pt px 16 -0.778727 1 Pt px 66 0.672307 2 S px 103 0.672325 3 S px 78 0.637898 2 S dxx 115 -0.637913 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.540919D+00 MO Center= 5.3D-06, 1.1D-03, 1.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.615260 1 Pt s 25 -6.328058 1 Pt dxx 28 -5.485267 1 Pt dyy 30 -5.485254 1 Pt dzz 3 -4.491860 1 Pt s 31 -3.365443 1 Pt dxx 6 2.223874 1 Pt s 34 -2.158751 1 Pt dyy 36 -2.158752 1 Pt dzz 52 1.327084 2 S s Vector 103 Occ=0.000000D+00 E= 3.604778D+00 MO Center= 2.3D-04, 2.5D-02, 2.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.948736 1 Pt s 6 5.906569 1 Pt s 51 5.536800 2 S s 88 5.537295 3 S s 52 5.255909 2 S s 89 5.256427 3 S s 4 -4.469974 1 Pt s 28 -2.717073 1 Pt dyy 30 -2.717078 1 Pt dzz 31 -2.578229 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619197D+00 MO Center= -1.9D-04, 2.4D-02, 2.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.711538 2 S s 89 -5.711054 3 S s 51 5.417643 2 S s 88 -5.417138 3 S s 81 -2.586319 2 S dyy 83 -2.586310 2 S dzz 118 2.586095 3 S dyy 120 2.586085 3 S dzz 78 -2.488050 2 S dxx 115 2.487817 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198984D+01 MO Center= 2.6D-04, 2.6D-02, 2.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649460 2 S s 88 3.649844 3 S s 5 2.665079 1 Pt s 6 2.467782 1 Pt s 52 2.406105 2 S s 89 2.406376 3 S s 49 -2.251053 2 S s 86 -2.251291 3 S s 4 -1.861828 1 Pt s 72 -1.687707 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200749D+01 MO Center= -2.3D-04, 2.5D-02, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629967 2 S s 88 -3.629581 3 S s 52 2.579812 2 S s 89 -2.579555 3 S s 49 -2.252366 2 S s 86 2.252127 3 S s 72 -1.708171 2 S dxx 75 -1.700666 2 S dyy 77 -1.700667 2 S dzz 109 1.707993 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313649D+01 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.031128 1 Pt s 3 -13.984765 1 Pt s 19 -11.334404 1 Pt dxx 22 -11.375458 1 Pt dyy 24 -11.375459 1 Pt dzz 2 -6.333242 1 Pt s 1 2.405415 1 Pt s 5 1.789160 1 Pt s 25 -0.841037 1 Pt dxx 6 -0.809489 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701118D+01 MO Center= 5.2D-04, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700314 2 S pz 95 -0.700467 3 S pz 57 0.673845 2 S py 94 0.673992 3 S py 55 0.617225 2 S pz 92 0.617360 3 S pz 54 -0.593897 2 S py 91 -0.594026 3 S py 65 0.479548 2 S pz 102 0.479653 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701121D+01 MO Center= 5.3D-04, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700046 2 S py 94 0.700200 3 S py 58 0.673587 2 S pz 95 0.673736 3 S pz 54 -0.616987 2 S py 91 -0.617123 3 S py 55 -0.593668 2 S pz 92 -0.593799 3 S pz 64 -0.479371 2 S py 101 -0.479477 3 S py Vector 110 Occ=0.000000D+00 E= 1.702059D+01 MO Center= -4.9D-04, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700998 2 S pz 95 0.700845 3 S pz 57 0.674536 2 S py 94 -0.674389 3 S py 55 0.617411 2 S pz 92 -0.617276 3 S pz 54 -0.594104 2 S py 91 0.593974 3 S py 65 0.481956 2 S pz 102 -0.481851 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702065D+01 MO Center= -4.9D-04, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700932 2 S py 94 -0.700778 3 S py 58 0.674473 2 S pz 95 -0.674325 3 S pz 54 -0.617350 2 S py 91 0.617214 3 S py 55 -0.594046 2 S pz 92 0.593915 3 S pz 64 -0.481924 2 S py 101 0.481818 3 S py Vector 112 Occ=0.000000D+00 E= 1.715227D+01 MO Center= 4.7D-05, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984276 2 S px 93 0.984288 3 S px 53 -0.857868 2 S px 90 -0.857879 3 S px 63 -0.721594 2 S px 100 -0.721604 3 S px 66 0.504697 2 S px 103 0.504706 3 S px 13 0.395489 1 Pt px 69 -0.274305 2 S px Vector 113 Occ=0.000000D+00 E= 1.736280D+01 MO Center= -1.2D-05, 2.4D-02, 2.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.001262 2 S px 93 -1.001249 3 S px 31 -0.905670 1 Pt dxx 52 0.870843 2 S s 89 0.870842 3 S s 53 -0.859570 2 S px 90 0.859559 3 S px 63 -0.805769 2 S px 100 0.805760 3 S px 66 0.769871 2 S px Vector 114 Occ=0.000000D+00 E= 4.935436D+01 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100992 1 Pt pz 11 2.984369 1 Pt py 9 2.351683 1 Pt pz 8 -2.263241 1 Pt py 44 2.015233 1 Pt fyyz 46 2.015195 1 Pt fzzz 39 2.001507 1 Pt fxxz 43 -1.939405 1 Pt fyyy 45 -1.939449 1 Pt fyzz 38 -1.926234 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935569D+01 MO Center= 1.6D-05, -7.6D-03, -7.3D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100809 1 Pt py 12 2.984194 1 Pt pz 8 -2.351695 1 Pt py 9 -2.263253 1 Pt pz 43 -2.015547 1 Pt fyyy 45 -2.015576 1 Pt fyzz 38 -2.001660 1 Pt fxxy 44 -1.939778 1 Pt fyyz 46 -1.939745 1 Pt fzzz 39 -1.926381 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026984D+01 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121047 1 Pt px 13 3.338486 1 Pt px 7 -3.274295 1 Pt px 40 -3.156858 1 Pt fxyy 42 -3.156864 1 Pt fxzz 37 -3.049019 1 Pt fxxx 16 -0.441873 1 Pt px 59 -0.344792 2 S s 96 0.344790 3 S s 52 0.237806 2 S s Vector 117 Occ=0.000000D+00 E= 7.955801D+01 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389478 1 Pt s 2 -9.888196 1 Pt s 19 -9.581112 1 Pt dxx 22 -9.593386 1 Pt dyy 24 -9.593386 1 Pt dzz 3 -9.029635 1 Pt s 1 4.699925 1 Pt s 5 -1.057808 1 Pt s 6 -0.704989 1 Pt s 31 0.329338 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942346D+02 MO Center= 3.4D-04, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378143 2 S s 85 1.378333 3 S s 49 -1.226851 2 S s 86 -1.227019 3 S s 47 -1.098439 2 S s 84 -1.098589 3 S s 51 0.832371 2 S s 88 0.832485 3 S s 5 0.611506 1 Pt s 50 0.610478 2 S s Vector 119 Occ=0.000000D+00 E= 1.942518D+02 MO Center= -3.0D-04, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378485 2 S s 85 -1.378296 3 S s 49 -1.227869 2 S s 86 1.227700 3 S s 47 -1.098622 2 S s 84 1.098471 3 S s 51 0.827617 2 S s 88 -0.827503 3 S s 50 0.607926 2 S s 87 -0.607842 3 S s Vector 120 Occ=0.000000D+00 E= 2.982057D+02 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.689901 1 Pt s 2 -4.557551 1 Pt s 19 -3.883837 1 Pt dxx 22 -3.888042 1 Pt dyy 24 -3.888042 1 Pt dzz 3 -3.530620 1 Pt s 1 3.417342 1 Pt s 5 -0.514452 1 Pt s 6 -0.285724 1 Pt s 28 0.152588 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 10 7 9 5 6 overlap 1.000 1.000 0.998 0.998 0.999 0.999 0.999 0.999 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.931 0.931 0.989 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.991 0.997 0.998 0.929 0.928 0.993 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.986 0.997 0.988 0.995 0.996 0.995 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.996 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.996 0.996 0.937 0.961 0.918 0.948 0.953 0.983 0.999 0.997 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.995 0.998 0.997 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.995 0.999 0.995 0.966 0.968 1.000 0.999 0.944 0.969 0.975 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7597 (Exact = 3.7500) center of mass -------------- x = 0.00003133 y = 0.00105008 z = 0.00101054 moments of inertia (a.u.) ------------------ 0.370860810730 0.000155778981 0.000149913314 0.000155778981 1229.181048077092 -0.185293910289 0.000149913314 -0.185293910289 1229.195275099816 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000023 -0.000844 -0.000745 0.001612 1 0 1 0 0.015737 -0.722473 -0.556946 1.295156 1 0 0 1 0.015145 -0.695269 -0.535975 1.246389 2 2 0 0 -18.680458 -353.667856 -280.050781 615.038179 2 1 1 0 0.000007 0.000033 0.000013 -0.000038 2 1 0 1 0.000007 0.000032 0.000012 -0.000037 2 0 2 0 -32.668690 -19.147282 -13.601021 0.079614 2 0 1 1 0.003893 -0.037945 -0.034779 0.076616 2 0 0 2 -32.668989 -19.144369 -13.598351 0.073731 Line search: step= 1.00 grad=-2.9D-06 hess=-1.7D-07 energy= -915.432999 mode=accept new step= 1.00 predicted energy= -915.432999 -------- Step 6 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pt 78.0000 0.00001627 -0.00770879 -0.00741852 2 S 16.0000 -2.31992495 0.02575423 0.02478448 3 S 16.0000 2.31995997 0.02575361 0.02478389 Atomic Mass ----------- Pt 194.964800 S 31.972070 Effective nuclear repulsion energy (a.u.) 598.4185217503 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0034570984 0.4211065191 0.4052502666 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 149.6 Time prior to 1st pass: 149.7 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4329994622 -1.08D+03 7.57D-06 1.34D-07 150.7 1.24D-05 1.57D-07 d= 0,ls=0.0,diis 2 -915.4329992876 1.75D-07 5.10D-06 6.38D-07 151.5 8.18D-06 7.10D-07 Total DFT energy = -915.432999287576 One electron energy = -1616.130311142406 Coulomb energy = 602.878267117440 Exchange-Corr. energy = -62.736545148212 Nuclear repulsion energy = 160.555589885602 Numeric. integr. density = 48.999999951795 Total iterative time = 1.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914952D+01 MO Center= -1.6D+00, 2.6D-02, 2.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.599688 2 S s 47 0.376679 2 S s 85 -0.261363 3 S s 84 -0.164169 3 S s Vector 2 Occ=1.000000D+00 E=-8.914952D+01 MO Center= 1.6D+00, 2.6D-02, 2.5D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.599688 3 S s 84 0.376679 3 S s 48 0.261363 2 S s 47 0.164168 2 S s Vector 3 Occ=1.000000D+00 E=-8.228872D+00 MO Center= -9.8D-02, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.425190 2 S s 87 -0.407600 3 S s 49 0.377193 2 S s 86 -0.361591 3 S s 48 -0.231535 2 S s 85 0.221958 3 S s 47 -0.086380 2 S s 84 0.082807 3 S s Vector 4 Occ=1.000000D+00 E=-8.228871D+00 MO Center= 9.8D-02, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.425257 3 S s 50 0.407670 2 S s 86 0.377201 3 S s 49 0.361600 2 S s 85 -0.231536 3 S s 48 -0.221959 2 S s 84 -0.086380 3 S s 47 -0.082807 2 S s Vector 5 Occ=1.000000D+00 E=-6.195888D+00 MO Center= -1.9D-01, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.374527 2 S pz 57 0.360404 2 S py 95 0.345252 3 S pz 94 -0.332233 3 S py 55 -0.200569 2 S pz 54 0.193006 2 S py 92 0.184892 3 S pz 91 -0.177920 3 S py 65 -0.031473 2 S pz 64 0.030286 2 S py Vector 6 Occ=1.000000D+00 E=-6.195887D+00 MO Center= 1.9D-01, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.374531 3 S pz 94 -0.360408 3 S py 58 0.345256 2 S pz 57 -0.332238 2 S py 92 0.200569 3 S pz 91 -0.193006 3 S py 55 0.184891 2 S pz 54 -0.177920 2 S py 102 0.031453 3 S pz 101 -0.030267 3 S py Vector 7 Occ=1.000000D+00 E=-6.195882D+00 MO Center= -1.4D-01, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.370843 2 S py 58 0.356859 2 S pz 94 -0.348796 3 S py 95 -0.335643 3 S pz 54 0.198596 2 S py 55 0.191107 2 S pz 91 -0.186790 3 S py 92 -0.179746 3 S pz 64 0.031164 2 S py 65 0.029988 2 S pz Vector 8 Occ=1.000000D+00 E=-6.195881D+00 MO Center= 1.4D-01, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.370846 3 S py 95 0.356863 3 S pz 57 0.348800 2 S py 58 0.335648 2 S pz 91 0.198595 3 S py 92 0.191107 3 S pz 54 0.186789 2 S py 55 0.179746 2 S pz 101 0.031143 3 S py 102 0.029969 3 S pz Vector 9 Occ=1.000000D+00 E=-6.182323D+00 MO Center= -2.5D-02, 2.6D-02, 2.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.502320 2 S px 93 -0.496962 3 S px 53 0.268971 2 S px 90 -0.266102 3 S px 63 0.042704 2 S px 100 -0.042256 3 S px Vector 10 Occ=1.000000D+00 E=-6.182315D+00 MO Center= 2.5D-02, 2.6D-02, 2.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.502429 3 S px 56 0.497071 2 S px 90 0.268961 3 S px 53 0.266093 2 S px 100 0.042081 3 S px 63 0.041626 2 S px Vector 11 Occ=1.000000D+00 E=-4.201089D+00 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032320 1 Pt s 2 -0.902033 1 Pt s 4 0.308777 1 Pt s 1 0.305196 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451151D+00 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489614 1 Pt px 7 0.457789 1 Pt px 13 0.122868 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.430871D+00 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355331 1 Pt py 12 0.341957 1 Pt pz 8 0.331132 1 Pt py 9 0.318669 1 Pt pz 14 0.086135 1 Pt py 15 0.082893 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430792D+00 MO Center= 1.6D-05, -7.7D-03, -7.5D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355326 1 Pt pz 11 -0.341953 1 Pt py 9 0.331129 1 Pt pz 8 -0.318667 1 Pt py 15 0.086141 1 Pt pz 14 -0.082899 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767885D-01 MO Center= 9.8D-06, 2.2D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509712 2 S s 88 0.509710 3 S s 50 -0.256893 2 S s 87 -0.256892 3 S s 52 0.199974 2 S s 89 0.199973 3 S s 49 -0.156132 2 S s 86 -0.156132 3 S s 3 -0.119953 1 Pt s 25 0.091809 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.614017D-01 MO Center= 2.6D-05, 2.5D-02, 2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530278 2 S s 88 -0.530280 3 S s 50 -0.265779 2 S s 87 0.265780 3 S s 52 0.198566 2 S s 89 -0.198566 3 S s 49 -0.161680 2 S s 86 0.161681 3 S s 48 0.075074 2 S s 85 -0.075074 3 S s Vector 17 Occ=1.000000D+00 E=-6.365787D-01 MO Center= 1.4D-05, 1.4D-02, 1.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.366940 1 Pt dxx 66 0.308441 2 S px 103 -0.308441 3 S px 25 0.243885 1 Pt dxx 3 -0.223514 1 Pt s 22 -0.197775 1 Pt dyy 24 -0.197782 1 Pt dzz 63 0.153481 2 S px 100 -0.153481 3 S px 51 -0.147484 2 S s Vector 18 Occ=1.000000D+00 E=-6.036192D-01 MO Center= 8.9D-06, 7.0D-03, 6.7D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.567554 1 Pt dxy 21 0.546192 1 Pt dxz 26 0.296230 1 Pt dxy 27 0.285080 1 Pt dxz 67 -0.219951 2 S py 104 0.219950 3 S py 68 -0.211672 2 S pz 105 0.211671 3 S pz 64 -0.106322 2 S py 101 0.106321 3 S py Vector 19 Occ=1.000000D+00 E=-6.035381D-01 MO Center= 1.3D-05, 8.1D-03, 7.8D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.567189 1 Pt dxz 20 0.545841 1 Pt dxy 27 -0.296111 1 Pt dxz 26 0.284966 1 Pt dxy 68 0.220623 2 S pz 105 -0.220622 3 S pz 67 -0.212319 2 S py 104 0.212318 3 S py 65 0.106647 2 S pz 102 -0.106647 3 S pz Vector 20 Occ=1.000000D+00 E=-5.577009D-01 MO Center= 2.1D-05, 3.1D-02, 3.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.325013 2 S pz 105 -0.325013 3 S pz 67 0.312795 2 S py 104 0.312795 3 S py 65 -0.156661 2 S pz 102 -0.156661 3 S pz 64 0.150772 2 S py 101 0.150772 3 S py 71 -0.127200 2 S pz 108 -0.127200 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576560D-01 MO Center= 3.0D-05, 2.8D-02, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325415 2 S py 104 0.325416 3 S py 68 0.313182 2 S pz 105 0.313183 3 S pz 64 0.156874 2 S py 101 0.156874 3 S py 65 0.150976 2 S pz 102 0.150977 3 S pz 70 0.127292 2 S py 107 0.127292 3 S py Vector 22 Occ=1.000000D+00 E=-5.412545D-01 MO Center= 2.4D-05, -1.4D-02, -1.4D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.604524 1 Pt dyy 24 -0.604524 1 Pt dzz 28 0.296899 1 Pt dyy 30 -0.296899 1 Pt dzz 34 0.099742 1 Pt dyy 36 -0.099742 1 Pt dzz 23 -0.046380 1 Pt dyz Vector 23 Occ=1.000000D+00 E=-5.372046D-01 MO Center= 2.5D-05, 3.0D-02, 2.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.443061 2 S px 103 0.443062 3 S px 63 0.208608 2 S px 100 0.208608 3 S px 69 0.164997 2 S px 106 0.164997 3 S px 16 -0.156610 1 Pt px 10 0.149472 1 Pt px 56 -0.144091 2 S px 93 -0.144091 3 S px Vector 24 Occ=1.000000D+00 E=-4.933220D-01 MO Center= 1.0D-05, 1.0D-02, 9.9D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.655020 1 Pt dxz 20 0.630353 1 Pt dxy 27 -0.322552 1 Pt dxz 26 0.310405 1 Pt dxy 68 -0.249617 2 S pz 105 0.249615 3 S pz 67 0.240217 2 S py 104 -0.240215 3 S py 65 -0.122606 2 S pz 102 0.122606 3 S pz Vector 25 Occ=1.000000D+00 E=-4.932550D-01 MO Center= 8.1D-06, 1.7D-03, 1.6D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.654574 1 Pt dxy 21 0.629923 1 Pt dxz 26 0.322396 1 Pt dxy 27 0.310255 1 Pt dxz 67 0.248711 2 S py 104 -0.248707 3 S py 68 0.239345 2 S pz 105 -0.239341 3 S pz 64 0.122176 2 S py 101 -0.122175 3 S py Vector 26 Occ=1.000000D+00 E=-4.883914D-01 MO Center= 1.3D-05, -6.9D-03, -6.7D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500584 1 Pt s 19 -0.501398 1 Pt dxx 3 -0.392714 1 Pt s 25 -0.248589 1 Pt dxx 22 0.235218 1 Pt dyy 24 0.235280 1 Pt dzz 2 0.230621 1 Pt s 6 0.201219 1 Pt s 28 0.138362 1 Pt dyy 30 0.138392 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.154518D-01 MO Center= 1.9D-05, -9.2D-03, -8.9D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170553 1 Pt dyz 29 0.599506 1 Pt dyz 35 0.265356 1 Pt dyz 82 0.026661 2 S dyz 119 0.026660 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.244852D-01 MO Center= 1.8D-05, -3.4D-02, -3.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.127541 1 Pt s 5 0.698034 1 Pt s 3 -0.354955 1 Pt s 19 0.335271 1 Pt dxx 69 -0.333761 2 S px 106 0.333761 3 S px 66 -0.314758 2 S px 103 0.314758 3 S px 52 -0.241082 2 S s 89 -0.241082 3 S s Vector 29 Occ=0.000000D+00 E=-1.803752D-01 MO Center= 1.7D-05, -7.8D-03, -7.5D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743325 1 Pt pz 17 0.715278 1 Pt py 15 -0.232029 1 Pt pz 14 0.223274 1 Pt py 12 0.198337 1 Pt pz 11 -0.190854 1 Pt py 80 -0.117964 2 S dxz 117 0.117964 3 S dxz 71 0.113625 2 S pz 79 0.113513 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.802412D-01 MO Center= 1.7D-05, 4.2D-02, 4.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.742600 1 Pt py 18 0.714580 1 Pt pz 14 0.231303 1 Pt py 15 0.222575 1 Pt pz 11 -0.197838 1 Pt py 12 -0.190373 1 Pt pz 6 0.179386 1 Pt s 79 0.117193 2 S dxy 116 -0.117192 3 S dxy 70 -0.113806 2 S py Vector 31 Occ=0.000000D+00 E=-1.205703D-01 MO Center= 2.1D-05, -4.8D-03, -4.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.498669 2 S s 96 -1.498672 3 S s 16 0.527784 1 Pt px 69 0.308991 2 S px 106 0.308993 3 S px 51 -0.297758 2 S s 88 0.297757 3 S s 52 -0.265858 2 S s 89 0.265860 3 S s 50 0.099498 2 S s Vector 32 Occ=0.000000D+00 E=-1.116888D-01 MO Center= 1.3D-05, 1.6D-02, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.484443 2 S s 96 1.484440 3 S s 31 -0.736457 1 Pt dxx 4 -0.645226 1 Pt s 34 -0.486174 1 Pt dyy 36 -0.486171 1 Pt dzz 69 0.482476 2 S px 106 -0.482475 3 S px 6 -0.404920 1 Pt s 3 0.398672 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.092926D-02 MO Center= 4.1D-05, -1.4D-02, -1.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.816386 2 S py 98 0.816387 3 S py 62 0.785476 2 S pz 99 0.785477 3 S pz 17 -0.595500 1 Pt py 18 -0.572953 1 Pt pz 6 -0.338106 1 Pt s 70 -0.199196 2 S py 107 -0.199198 3 S py 71 -0.191654 2 S pz Vector 34 Occ=0.000000D+00 E=-7.087705D-02 MO Center= 2.7D-05, 4.0D-02, 3.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.822526 2 S pz 99 -0.822529 3 S pz 61 0.791388 2 S py 98 0.791391 3 S py 18 0.597826 1 Pt pz 17 -0.575193 1 Pt py 71 0.201289 2 S pz 108 0.201289 3 S pz 70 -0.193669 2 S py 107 -0.193670 3 S py Vector 35 Occ=0.000000D+00 E=-6.432865D-02 MO Center= -2.2D-05, 1.1D-01, 1.0D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.399667 1 Pt s 60 -1.378052 2 S px 97 1.378040 3 S px 59 -0.433751 2 S s 96 -0.433731 3 S s 69 0.401661 2 S px 106 -0.401666 3 S px 52 0.314790 2 S s 89 0.314796 3 S s 66 0.152075 2 S px Vector 36 Occ=0.000000D+00 E=-6.237890D-02 MO Center= 5.1D-05, 4.2D-02, 4.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.792142 2 S py 98 -0.792149 3 S py 62 0.762303 2 S pz 99 -0.762310 3 S pz 70 -0.226017 2 S py 107 0.226019 3 S py 71 -0.217503 2 S pz 108 0.217506 3 S pz 67 -0.114022 2 S py 104 0.114023 3 S py Vector 37 Occ=0.000000D+00 E=-6.234844D-02 MO Center= 8.0D-06, 2.6D-02, 2.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.792946 2 S pz 99 0.792943 3 S pz 61 0.763077 2 S py 98 -0.763074 3 S py 71 0.226869 2 S pz 108 -0.226868 3 S pz 70 -0.218322 2 S py 107 0.218322 3 S py 68 0.114197 2 S pz 105 -0.114197 3 S pz Vector 38 Occ=0.000000D+00 E=-5.347182D-02 MO Center= -9.2D-07, 6.1D-02, 5.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983915 2 S s 96 -1.983904 3 S s 16 1.820409 1 Pt px 60 1.738848 2 S px 97 1.738839 3 S px 52 0.223612 2 S s 89 -0.223614 3 S s 78 -0.203967 2 S dxx 115 0.203967 3 S dxx 69 0.189448 2 S px Vector 39 Occ=0.000000D+00 E= 2.338385D-02 MO Center= 1.2D-05, -7.6D-02, -7.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.638320 1 Pt px 59 4.217757 2 S s 96 -4.217748 3 S s 69 1.718455 2 S px 106 1.718445 3 S px 52 1.411742 2 S s 89 -1.411722 3 S s 60 0.665530 2 S px 97 0.665532 3 S px 78 -0.255769 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.090115D-02 MO Center= 1.6D-05, 1.9D-03, 1.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.790946 1 Pt dyy 36 -0.790945 1 Pt dzz 81 0.274343 2 S dyy 83 -0.274343 2 S dzz 118 0.274343 3 S dyy 120 -0.274343 3 S dzz 28 -0.262920 1 Pt dyy 30 0.262920 1 Pt dzz 22 -0.206263 1 Pt dyy 24 0.206263 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.743041D-02 MO Center= 1.6D-05, 2.8D-03, 2.7D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543706 1 Pt dyz 82 0.575087 2 S dyz 119 0.575087 3 S dyz 29 -0.557457 1 Pt dyz 23 -0.437744 1 Pt dyz 76 0.136951 2 S dyz 113 0.136951 3 S dyz 6 -0.050866 1 Pt s 34 0.037596 1 Pt dyy Vector 42 Occ=0.000000D+00 E= 4.678486D-02 MO Center= 1.1D-05, -5.2D-02, -5.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.415420 1 Pt s 59 -5.951792 2 S s 96 -5.951731 3 S s 4 -3.389957 1 Pt s 60 -3.188330 2 S px 97 3.188316 3 S px 34 -3.050130 1 Pt dyy 36 -3.050286 1 Pt dzz 31 -2.709057 1 Pt dxx 25 -1.723263 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.886635D-02 MO Center= 2.0D-05, 8.0D-03, 7.7D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347438 1 Pt dxz 32 1.296712 1 Pt dxy 71 -0.478327 2 S pz 108 0.478326 3 S pz 70 0.460320 2 S py 107 -0.460319 3 S py 27 0.397128 1 Pt dxz 80 0.391886 2 S dxz 117 0.391887 3 S dxz 26 -0.382177 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.921150D-02 MO Center= 2.4D-05, 4.4D-02, 4.2D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.346322 1 Pt dxy 33 1.295638 1 Pt dxz 16 0.757479 1 Pt px 59 0.492586 2 S s 96 -0.493095 3 S s 70 0.475945 2 S py 107 -0.475943 3 S py 71 0.458027 2 S pz 108 -0.458025 3 S pz 26 -0.395489 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.137413D-01 MO Center= 2.3D-05, 2.7D-02, 2.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.543060 2 S dyy 83 -0.543060 2 S dzz 118 -0.543061 3 S dyy 120 0.543061 3 S dzz 75 0.124753 2 S dyy 77 -0.124753 2 S dzz 112 -0.124753 3 S dyy 114 0.124753 3 S dzz 40 -0.064626 1 Pt fxyy 42 0.064626 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.138080D-01 MO Center= 2.3D-05, 2.7D-02, 2.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.086199 2 S dyz 119 -1.086202 3 S dyz 76 0.249540 2 S dyz 113 -0.249541 3 S dyz 41 -0.124978 1 Pt fxyz 79 0.030698 2 S dxy 116 0.030701 3 S dxy 80 0.029544 2 S dxz 117 0.029547 3 S dxz Vector 47 Occ=0.000000D+00 E= 1.142606D-01 MO Center= 3.3D-05, 2.4D-02, 2.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.393640 1 Pt s 52 -3.276199 2 S s 89 -3.276205 3 S s 69 -2.614326 2 S px 106 2.614333 3 S px 60 1.988007 2 S px 97 -1.988026 3 S px 6 -1.524184 1 Pt s 4 -1.464292 1 Pt s 31 1.426648 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271682D-01 MO Center= 3.0D-06, 1.6D-02, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.676831 2 S s 96 -2.676815 3 S s 16 2.422081 1 Pt px 60 2.326934 2 S px 97 2.326924 3 S px 69 -1.164076 2 S px 106 -1.164069 3 S px 52 -0.815105 2 S s 89 0.815081 3 S s 13 -0.775504 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.314930D-01 MO Center= 1.6D-05, 2.6D-02, 2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.270104 2 S pz 108 -1.270103 3 S pz 70 1.221796 2 S py 107 1.221795 3 S py 62 0.866344 2 S pz 99 0.866343 3 S pz 61 -0.833392 2 S py 98 -0.833391 3 S py 68 0.424037 2 S pz 105 0.424036 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315101D-01 MO Center= 1.5D-05, 9.3D-02, 8.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.265447 2 S py 107 1.265444 3 S py 71 1.217313 2 S pz 108 1.217310 3 S pz 61 -0.865828 2 S py 98 -0.865826 3 S py 62 -0.832896 2 S pz 99 -0.832893 3 S pz 67 -0.422130 2 S py 104 -0.422129 3 S py Vector 51 Occ=0.000000D+00 E= 1.572304D-01 MO Center= 2.0D-05, 2.5D-02, 2.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.458022 2 S pz 108 1.458027 3 S pz 70 1.402800 2 S py 107 -1.402804 3 S py 62 1.151125 2 S pz 99 -1.151125 3 S pz 61 -1.107526 2 S py 98 1.107526 3 S py 68 0.459299 2 S pz 105 -0.459301 3 S pz Vector 52 Occ=0.000000D+00 E= 1.572895D-01 MO Center= 9.0D-06, 4.5D-02, 4.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.456785 2 S py 107 -1.456783 3 S py 71 1.401609 2 S pz 108 -1.401608 3 S pz 61 -1.149505 2 S py 98 1.149508 3 S py 62 -1.105968 2 S pz 99 1.105970 3 S pz 67 -0.458831 2 S py 104 0.458829 3 S py Vector 53 Occ=0.000000D+00 E= 1.646191D-01 MO Center= 3.8D-05, 4.5D-02, 4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.202589 1 Pt s 4 -3.784534 1 Pt s 31 -3.162577 1 Pt dxx 28 -1.812206 1 Pt dyy 30 -1.811457 1 Pt dzz 34 -1.755677 1 Pt dyy 36 -1.758034 1 Pt dzz 69 1.671075 2 S px 106 -1.671078 3 S px 25 -1.637778 1 Pt dxx Vector 54 Occ=0.000000D+00 E= 1.690681D-01 MO Center= 1.4D-05, -6.2D-02, -6.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743874 1 Pt pz 17 0.715867 1 Pt py 80 0.657187 2 S dxz 117 -0.657186 3 S dxz 79 -0.632444 2 S dxy 116 0.632443 3 S dxy 15 0.446617 1 Pt pz 14 -0.429802 1 Pt py 71 0.375019 2 S pz 108 0.375001 3 S pz Vector 55 Occ=0.000000D+00 E= 1.699802D-01 MO Center= 2.3D-06, -5.9D-02, -5.7D-02, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.678471 1 Pt s 4 -1.681061 1 Pt s 31 -1.169961 1 Pt dxx 6 0.942811 1 Pt s 52 -0.884676 2 S s 89 -0.884652 3 S s 34 -0.857125 1 Pt dyy 36 -0.848054 1 Pt dzz 28 -0.798078 1 Pt dyy 30 -0.800866 1 Pt dzz Vector 56 Occ=0.000000D+00 E= 1.762408D-01 MO Center= 1.2D-05, 9.8D-02, 9.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.632147 1 Pt dyy 36 -0.632155 1 Pt dzz 81 -0.455453 2 S dyy 83 0.455455 2 S dzz 118 -0.455451 3 S dyy 120 0.455453 3 S dzz 18 -0.218660 1 Pt pz 17 0.210440 1 Pt py 80 0.201104 2 S dxz 117 -0.201105 3 S dxz Vector 57 Occ=0.000000D+00 E= 1.788483D-01 MO Center= 1.1D-05, 7.9D-02, 7.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.331398 1 Pt dyz 82 -0.912969 2 S dyz 119 -0.912966 3 S dyz 29 -0.393415 1 Pt dyz 23 -0.267168 1 Pt dyz 76 -0.216104 2 S dyz 113 -0.216103 3 S dyz 5 0.186714 1 Pt s 17 0.164298 1 Pt py 18 0.158122 1 Pt pz Vector 58 Occ=0.000000D+00 E= 1.829011D-01 MO Center= 2.5D-05, 5.4D-02, 5.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.502978 1 Pt px 59 1.999301 2 S s 96 -1.999298 3 S s 69 1.950835 2 S px 106 1.950833 3 S px 52 -0.880206 2 S s 89 0.880230 3 S s 78 0.559092 2 S dxx 115 -0.559096 3 S dxx 66 -0.531162 2 S px Vector 59 Occ=0.000000D+00 E= 3.467432D-01 MO Center= 1.0D-04, -8.0D-02, -7.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.910594 1 Pt px 52 7.718502 2 S s 89 -7.718938 3 S s 59 3.588160 2 S s 96 -3.587452 3 S s 69 2.795136 2 S px 106 2.795262 3 S px 51 -2.073878 2 S s 88 2.074021 3 S s 81 -1.303337 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.488090D-01 MO Center= -7.2D-05, -3.7D-02, -3.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.556310 1 Pt s 5 9.051608 1 Pt s 4 -8.078119 1 Pt s 34 -6.191093 1 Pt dyy 36 -6.191139 1 Pt dzz 59 -5.374160 2 S s 96 -5.374648 3 S s 31 -5.017924 1 Pt dxx 25 -3.875204 1 Pt dxx 52 3.707639 2 S s Vector 61 Occ=0.000000D+00 E= 3.763093D-01 MO Center= 2.4D-05, -2.6D-03, -2.5D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.019959 1 Pt pz 14 1.943974 1 Pt py 12 0.843123 1 Pt pz 11 -0.811407 1 Pt py 18 0.733336 1 Pt pz 17 -0.705751 1 Pt py 62 -0.473493 2 S pz 99 -0.473500 3 S pz 39 0.461170 1 Pt fxxz 61 0.455681 2 S py Vector 62 Occ=0.000000D+00 E= 3.767539D-01 MO Center= 1.6D-05, -4.9D-02, -4.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.250005 1 Pt s 5 2.175832 1 Pt s 14 -1.981261 1 Pt py 15 -1.906734 1 Pt pz 4 -1.717652 1 Pt s 34 -1.243256 1 Pt dyy 36 -1.243114 1 Pt dzz 59 -1.036743 2 S s 96 -1.036614 3 S s 31 -0.909003 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.012904D-01 MO Center= 1.0D-05, 2.4D-03, 2.3D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.153164 1 Pt dxz 32 2.072097 1 Pt dxy 71 -0.946365 2 S pz 108 0.946357 3 S pz 70 0.910734 2 S py 107 -0.910726 3 S py 80 -0.812651 2 S dxz 117 -0.812647 3 S dxz 79 0.782055 2 S dxy 116 0.782051 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.022604D-01 MO Center= 1.6D-05, 6.1D-02, 5.9D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.156800 1 Pt dxy 33 2.075596 1 Pt dxz 16 1.302273 1 Pt px 52 1.028234 2 S s 89 -1.028593 3 S s 70 0.934337 2 S py 107 -0.934331 3 S py 71 0.899159 2 S pz 108 -0.899153 3 S pz 79 0.807098 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.205952D-01 MO Center= 1.8D-05, 4.7D-02, 4.5D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.889323 1 Pt s 4 -3.734194 1 Pt s 31 -2.964636 1 Pt dxx 6 2.923266 1 Pt s 28 -1.696340 1 Pt dyy 30 -1.696333 1 Pt dzz 34 -1.414079 1 Pt dyy 36 -1.414124 1 Pt dzz 25 -1.248117 1 Pt dxx 69 -0.806768 2 S px Vector 66 Occ=0.000000D+00 E= 5.445611D-01 MO Center= 2.8D-05, -1.3D-02, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.934723 2 S s 89 -8.934715 3 S s 31 8.622949 1 Pt dxx 6 -3.795211 1 Pt s 69 -3.255485 2 S px 106 3.255489 3 S px 5 3.045111 1 Pt s 60 1.631698 2 S px 97 -1.631706 3 S px 51 1.588062 2 S s Vector 67 Occ=0.000000D+00 E= 7.124073D-01 MO Center= 1.1D-05, -9.4D-04, -9.0D-04, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.544178 1 Pt px 52 3.081081 2 S s 89 -3.081047 3 S s 69 1.582068 2 S px 106 1.582055 3 S px 10 -1.348712 1 Pt px 16 1.165865 1 Pt px 51 -1.043099 2 S s 88 1.043094 3 S s 37 -0.833194 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.239350D-01 MO Center= 1.5D-05, -8.6D-03, -8.3D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.851020 1 Pt s 4 -23.263116 1 Pt s 6 14.525807 1 Pt s 25 -12.283379 1 Pt dxx 28 -11.907173 1 Pt dyy 30 -11.907170 1 Pt dzz 31 -9.321012 1 Pt dxx 34 -8.285533 1 Pt dyy 36 -8.285540 1 Pt dzz 3 4.516321 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107332D+00 MO Center= 1.7D-05, -7.5D-03, -7.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442869 1 Pt dyy 30 -1.442870 1 Pt dzz 22 -0.948757 1 Pt dyy 24 0.948757 1 Pt dzz 34 -0.689806 1 Pt dyy 36 0.689806 1 Pt dzz 29 -0.110699 1 Pt dyz 23 0.072790 1 Pt dyz 35 0.052923 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.126939D+00 MO Center= 1.6D-05, -7.5D-03, -7.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873401 1 Pt dyz 23 -1.914499 1 Pt dyz 35 -1.364424 1 Pt dyz 28 0.059775 1 Pt dyy 30 -0.050452 1 Pt dzz 22 -0.037310 1 Pt dyy 24 0.036132 1 Pt dzz 82 0.034435 2 S dyz 119 0.034435 3 S dyz 36 0.029785 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.129888D+00 MO Center= 3.5D-05, -1.6D-02, -1.5D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.901343 2 S s 89 -5.901416 3 S s 16 3.626447 1 Pt px 81 -1.872992 2 S dyy 83 -1.872990 2 S dzz 118 1.873019 3 S dyy 120 1.873016 3 S dzz 78 -1.713192 2 S dxx 115 1.713215 3 S dxx 69 1.267405 2 S px Vector 72 Occ=0.000000D+00 E= 1.143909D+00 MO Center= 2.0D-05, 3.4D-03, 3.3D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.121648 1 Pt dxz 26 2.041769 1 Pt dxy 21 1.332063 1 Pt dxz 33 1.309561 1 Pt dxz 20 -1.281911 1 Pt dxy 32 -1.260257 1 Pt dxy 68 0.254294 2 S pz 105 -0.254298 3 S pz 67 -0.244720 2 S py 104 0.244724 3 S py Vector 73 Occ=0.000000D+00 E= 1.144642D+00 MO Center= 1.6D-05, 3.4D-02, 3.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.083832 1 Pt dxy 27 2.005377 1 Pt dxz 20 -1.305397 1 Pt dxy 32 -1.298510 1 Pt dxy 21 -1.256249 1 Pt dxz 33 -1.249622 1 Pt dxz 52 -1.103703 2 S s 89 1.103666 3 S s 16 -0.859354 1 Pt px 59 -0.319705 2 S s Vector 74 Occ=0.000000D+00 E= 1.165215D+00 MO Center= 9.1D-06, 3.3D-02, 3.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.519848 1 Pt fxxy 39 1.462644 1 Pt fxxz 5 -1.150874 1 Pt s 6 -0.942012 1 Pt s 4 0.844323 1 Pt s 52 -0.776663 2 S s 89 -0.776507 3 S s 31 0.569253 1 Pt dxx 43 -0.405546 1 Pt fyyy 46 -0.404007 1 Pt fzzz Vector 75 Occ=0.000000D+00 E= 1.165367D+00 MO Center= 9.8D-06, 1.8D-03, 1.8D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.525773 1 Pt fxxz 38 1.468345 1 Pt fxxy 43 -0.406684 1 Pt fyyy 46 0.408209 1 Pt fzzz 68 -0.404103 2 S pz 105 -0.404100 3 S pz 65 0.387119 2 S pz 67 0.388893 2 S py 102 0.387116 3 S pz 104 0.388890 3 S py Vector 76 Occ=0.000000D+00 E= 1.173615D+00 MO Center= 1.7D-05, -1.8D-02, -1.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.924121 1 Pt fxyy 42 -1.924121 1 Pt fxzz 41 -0.147622 1 Pt fxyz 27 0.106787 1 Pt dxz 26 -0.102773 1 Pt dxy 33 -0.083201 1 Pt dxz 32 0.080073 1 Pt dxy 21 -0.063646 1 Pt dxz 20 0.061253 1 Pt dxy 75 0.058433 2 S dyy Vector 77 Occ=0.000000D+00 E= 1.192275D+00 MO Center= 1.6D-05, -1.4D-02, -1.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.849366 1 Pt fxyz 76 0.119981 2 S dyz 113 -0.119980 3 S dyz 26 -0.075225 1 Pt dxy 42 -0.075505 1 Pt fxzz 27 -0.072396 1 Pt dxz 40 0.072160 1 Pt fxyy 32 0.063338 1 Pt dxy 33 0.060957 1 Pt dxz 20 0.043787 1 Pt dxy Vector 78 Occ=0.000000D+00 E= 1.207215D+00 MO Center= 2.3D-05, 8.2D-03, 7.9D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.794508 1 Pt s 6 2.671933 1 Pt s 4 -1.976256 1 Pt s 44 1.732286 1 Pt fyyz 52 1.555381 2 S s 89 1.555522 3 S s 45 1.547388 1 Pt fyzz 25 -1.089131 1 Pt dxx 31 -0.988542 1 Pt dxx 34 -0.972313 1 Pt dyy Vector 79 Occ=0.000000D+00 E= 1.207349D+00 MO Center= 1.6D-05, -7.6D-03, -7.4D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778084 1 Pt fyzz 44 -1.589334 1 Pt fyyz 43 -0.550063 1 Pt fyyy 46 0.485477 1 Pt fzzz 39 0.258438 1 Pt fxxz 38 -0.248695 1 Pt fxxy 68 0.080965 2 S pz 105 0.080965 3 S pz 67 -0.077913 2 S py 104 -0.077912 3 S py Vector 80 Occ=0.000000D+00 E= 1.210359D+00 MO Center= -7.6D-06, -4.4D-02, -4.3D-02, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.185842 1 Pt s 6 11.800678 1 Pt s 4 -8.600747 1 Pt s 52 6.686422 2 S s 89 6.686304 3 S s 25 -4.811499 1 Pt dxx 34 -4.270733 1 Pt dyy 36 -4.270824 1 Pt dzz 31 -4.206252 1 Pt dxx 28 -3.791669 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320518D+00 MO Center= 2.8D-05, 2.4D-02, 2.3D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712476 2 S s 89 -5.712522 3 S s 16 2.011167 1 Pt px 78 -1.910930 2 S dxx 115 1.910942 3 S dxx 81 -1.897127 2 S dyy 83 -1.897122 2 S dzz 118 1.897139 3 S dyy 120 1.897135 3 S dzz 50 -0.771714 2 S s Vector 82 Occ=0.000000D+00 E= 1.416094D+00 MO Center= 5.6D-05, 2.4D-02, 2.3D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993352 2 S pz 105 0.993369 3 S pz 67 0.956013 2 S py 104 -0.956030 3 S py 65 0.881141 2 S pz 102 -0.881157 3 S pz 64 -0.848020 2 S py 101 0.848035 3 S py 71 0.841941 2 S pz 108 -0.841954 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416216D+00 MO Center= 5.8D-05, 2.1D-02, 2.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.992912 2 S py 104 -0.992931 3 S py 68 0.955590 2 S pz 105 -0.955608 3 S pz 64 -0.880695 2 S py 101 0.880711 3 S py 65 -0.847591 2 S pz 102 0.847606 3 S pz 70 -0.841421 2 S py 107 0.841433 3 S py Vector 84 Occ=0.000000D+00 E= 1.436073D+00 MO Center= -2.2D-05, 2.6D-02, 2.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.924689 2 S py 104 -0.924670 3 S py 68 -0.889913 2 S pz 105 -0.889894 3 S pz 38 0.845367 1 Pt fxxy 64 0.818678 2 S py 101 0.818662 3 S py 39 0.813574 1 Pt fxxz 65 0.787889 2 S pz 102 0.787873 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436199D+00 MO Center= -2.0D-05, 2.1D-02, 2.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924219 2 S pz 105 0.924201 3 S pz 67 -0.889461 2 S py 104 -0.889443 3 S py 39 -0.847002 1 Pt fxxz 38 0.815147 1 Pt fxxy 65 -0.818262 2 S pz 102 -0.818247 3 S pz 64 0.787488 2 S py 101 0.787473 3 S py Vector 86 Occ=0.000000D+00 E= 1.529194D+00 MO Center= 1.1D-05, -4.4D-04, -4.2D-04, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.513684 1 Pt s 4 -11.382434 1 Pt s 31 -8.069731 1 Pt dxx 6 7.833656 1 Pt s 52 6.814046 2 S s 89 6.814023 3 S s 28 -6.370873 1 Pt dyy 30 -6.370878 1 Pt dzz 25 -3.874219 1 Pt dxx 34 -3.623681 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.724990D+00 MO Center= 4.0D-05, 1.7D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.998373 2 S s 89 -2.998395 3 S s 16 1.463900 1 Pt px 69 1.413510 2 S px 106 1.413524 3 S px 66 -1.278618 2 S px 103 -1.278634 3 S px 81 -1.022591 2 S dyy 83 -1.022614 2 S dzz 118 1.022599 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807438D+00 MO Center= -3.7D-06, 2.0D-02, 1.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.634265 1 Pt s 4 -5.470335 1 Pt s 28 -3.698004 1 Pt dyy 30 -3.698041 1 Pt dzz 6 3.051288 1 Pt s 34 -1.904961 1 Pt dyy 36 -1.904960 1 Pt dzz 31 -1.826281 1 Pt dxx 25 -1.697144 1 Pt dxx 52 1.547209 2 S s Vector 89 Occ=0.000000D+00 E= 1.817099D+00 MO Center= 4.3D-05, 2.6D-02, 2.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674255 2 S dyy 77 -0.674255 2 S dzz 112 -0.674263 3 S dyy 114 0.674263 3 S dzz 81 -0.423289 2 S dyy 83 0.423289 2 S dzz 118 0.423293 3 S dyy 120 -0.423293 3 S dzz 40 -0.193607 1 Pt fxyy 42 0.193606 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817208D+00 MO Center= 4.4D-05, 2.6D-02, 2.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.348235 2 S dyz 113 -1.348251 3 S dyz 82 -0.846525 2 S dyz 119 0.846535 3 S dyz 41 -0.396760 1 Pt fxyz 77 -0.026247 2 S dzz 114 0.026248 3 S dzz 73 0.025931 2 S dxy 110 0.025932 3 S dxy 75 0.025457 2 S dyy Vector 91 Occ=0.000000D+00 E= 1.829773D+00 MO Center= -8.3D-06, 2.5D-02, 2.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677365 2 S dyy 77 -0.677365 2 S dzz 112 0.677358 3 S dyy 114 -0.677358 3 S dzz 81 -0.436308 2 S dyy 83 0.436308 2 S dzz 118 -0.436303 3 S dyy 120 0.436303 3 S dzz 34 0.121602 1 Pt dyy 36 -0.121601 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829777D+00 MO Center= -8.7D-06, 2.5D-02, 2.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354716 2 S dyz 113 1.354701 3 S dyz 82 -0.872631 2 S dyz 119 -0.872622 3 S dyz 35 0.243814 1 Pt dyz 29 -0.120210 1 Pt dyz 23 0.040348 1 Pt dyz 75 0.025840 2 S dyy 77 -0.025779 2 S dzz 112 0.025839 3 S dyy Vector 93 Occ=0.000000D+00 E= 1.933555D+00 MO Center= 3.3D-05, 2.3D-02, 2.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941707 2 S dxz 111 0.941714 3 S dxz 73 0.906246 2 S dxy 110 -0.906253 3 S dxy 39 -0.781885 1 Pt fxxz 38 0.752443 1 Pt fxxy 80 0.675424 2 S dxz 117 -0.675429 3 S dxz 79 -0.649990 2 S dxy 116 0.649995 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.934262D+00 MO Center= 3.3D-05, 2.2D-02, 2.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.940095 2 S dxy 110 -0.940102 3 S dxy 74 0.904695 2 S dxz 111 -0.904702 3 S dxz 38 0.778045 1 Pt fxxy 39 0.748747 1 Pt fxxz 79 -0.675327 2 S dxy 116 0.675332 3 S dxy 80 -0.649897 2 S dxz 117 0.649902 3 S dxz Vector 95 Occ=0.000000D+00 E= 1.998514D+00 MO Center= 2.1D-06, 2.5D-02, 2.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990654 2 S dxz 111 -0.990647 3 S dxz 73 0.953347 2 S dxy 110 0.953340 3 S dxy 80 0.828714 2 S dxz 117 0.828709 3 S dxz 79 -0.797506 2 S dxy 116 -0.797500 3 S dxy 33 0.627735 1 Pt dxz 32 -0.604096 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998662D+00 MO Center= 2.3D-06, 2.4D-02, 2.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990134 2 S dxy 110 0.990127 3 S dxy 74 0.952847 2 S dxz 111 0.952840 3 S dxz 79 -0.828474 2 S dxy 116 -0.828468 3 S dxy 80 -0.797274 2 S dxz 117 -0.797269 3 S dxz 32 -0.630378 1 Pt dxy 33 -0.606639 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190362D+00 MO Center= 1.6D-05, -6.5D-03, -6.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.275914 1 Pt pz 14 3.153059 1 Pt py 44 1.985649 1 Pt fyyz 46 1.970643 1 Pt fzzz 45 -1.912981 1 Pt fyzz 43 -1.896139 1 Pt fyyy 39 1.771610 1 Pt fxxz 38 -1.705170 1 Pt fxxy 12 0.663610 1 Pt pz 11 -0.638723 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190428D+00 MO Center= 1.9D-05, -1.1D-02, -1.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.272589 1 Pt py 15 3.149859 1 Pt pz 45 -1.983237 1 Pt fyzz 43 -1.968470 1 Pt fyyy 44 -1.910632 1 Pt fyyz 46 -1.894058 1 Pt fzzz 38 -1.772318 1 Pt fxxy 39 -1.705852 1 Pt fxxz 11 -0.662806 1 Pt py 12 -0.637949 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203749D+00 MO Center= 1.4D-05, 2.0D-02, 1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926655 1 Pt px 13 1.422055 1 Pt px 52 1.327105 2 S s 89 -1.327106 3 S s 59 1.050873 2 S s 96 -1.050861 3 S s 51 -0.801260 2 S s 78 0.798586 2 S dxx 88 0.801255 3 S s 115 -0.798578 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352241D+00 MO Center= 1.6D-05, 7.9D-03, 7.6D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.501014 1 Pt s 4 -4.564241 1 Pt s 28 -3.360768 1 Pt dyy 30 -3.360804 1 Pt dzz 52 -2.475154 2 S s 89 -2.475148 3 S s 6 1.735669 1 Pt s 66 -1.725624 2 S px 103 1.725614 3 S px 34 -1.486259 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506760D+00 MO Center= 2.1D-05, -5.6D-03, -5.3D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.132530 1 Pt px 40 -3.986053 1 Pt fxyy 42 -3.986118 1 Pt fxzz 37 -2.960812 1 Pt fxxx 10 -1.800206 1 Pt px 16 -0.811832 1 Pt px 66 0.662062 2 S px 103 0.662068 3 S px 78 0.646493 2 S dxx 115 -0.646499 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547311D+00 MO Center= 1.4D-05, 9.0D-04, 8.6D-04, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.893967 1 Pt s 25 -6.322118 1 Pt dxx 28 -5.566628 1 Pt dyy 30 -5.566614 1 Pt dzz 3 -4.510522 1 Pt s 31 -3.296574 1 Pt dxx 6 2.204608 1 Pt s 34 -2.177859 1 Pt dyy 36 -2.177860 1 Pt dzz 52 1.191036 2 S s Vector 103 Occ=0.000000D+00 E= 3.569504D+00 MO Center= 3.0D-05, 2.5D-02, 2.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.019821 1 Pt s 6 5.953471 1 Pt s 51 5.529666 2 S s 88 5.529695 3 S s 52 5.317318 2 S s 89 5.317344 3 S s 4 -4.488176 1 Pt s 28 -2.745252 1 Pt dyy 30 -2.745258 1 Pt dzz 31 -2.622193 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585417D+00 MO Center= 5.3D-06, 2.4D-02, 2.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.761786 2 S s 89 -5.761753 3 S s 51 5.409836 2 S s 88 -5.409807 3 S s 81 -2.603100 2 S dyy 83 -2.603091 2 S dzz 118 2.603086 3 S dyy 120 2.603076 3 S dzz 78 -2.491722 2 S dxx 115 2.491708 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196124D+01 MO Center= 2.8D-05, 2.6D-02, 2.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646825 2 S s 88 3.646842 3 S s 5 2.665558 1 Pt s 6 2.469818 1 Pt s 52 2.409853 2 S s 89 2.409863 3 S s 49 -2.251703 2 S s 86 -2.251714 3 S s 4 -1.857626 1 Pt s 72 -1.687800 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197900D+01 MO Center= 6.7D-06, 2.5D-02, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627220 2 S s 88 -3.627204 3 S s 52 2.583094 2 S s 89 -2.583081 3 S s 49 -2.252775 2 S s 86 2.252765 3 S s 72 -1.708163 2 S dxx 109 1.708155 3 S dxx 75 -1.698833 2 S dyy 77 -1.698834 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314673D+01 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.032419 1 Pt s 3 -13.985568 1 Pt s 19 -11.333210 1 Pt dxx 22 -11.375534 1 Pt dyy 24 -11.375534 1 Pt dzz 2 -6.332349 1 Pt s 1 2.405057 1 Pt s 5 1.784478 1 Pt s 25 -0.840855 1 Pt dxx 6 -0.809323 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698267D+01 MO Center= 1.9D-05, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700466 2 S pz 95 -0.700466 3 S pz 57 0.674063 2 S py 94 0.674063 3 S py 55 0.617192 2 S pz 92 0.617192 3 S pz 54 -0.593927 2 S py 91 -0.593928 3 S py 65 0.479011 2 S pz 102 0.479011 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698271D+01 MO Center= 2.1D-05, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700193 2 S py 94 0.700194 3 S py 58 0.673800 2 S pz 95 0.673802 3 S pz 54 -0.616950 2 S py 91 -0.616951 3 S py 55 -0.593695 2 S pz 92 -0.593696 3 S pz 64 -0.478830 2 S py 101 -0.478831 3 S py Vector 110 Occ=0.000000D+00 E= 1.699208D+01 MO Center= 1.6D-05, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700999 2 S pz 95 0.700999 3 S pz 57 0.674604 2 S py 94 -0.674604 3 S py 55 0.617245 2 S pz 92 -0.617244 3 S pz 54 -0.594003 2 S py 91 0.594003 3 S py 65 0.481314 2 S pz 102 -0.481314 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699215D+01 MO Center= 1.4D-05, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700908 2 S py 94 -0.700907 3 S py 58 0.674517 2 S pz 95 -0.674516 3 S pz 54 -0.617162 2 S py 91 0.617161 3 S py 55 -0.593923 2 S pz 92 0.593923 3 S pz 64 -0.481264 2 S py 101 0.481263 3 S py Vector 112 Occ=0.000000D+00 E= 1.714328D+01 MO Center= 2.4D-05, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984264 2 S px 93 0.984267 3 S px 53 -0.857824 2 S px 90 -0.857827 3 S px 63 -0.721220 2 S px 100 -0.721222 3 S px 66 0.504608 2 S px 103 0.504609 3 S px 13 0.395607 1 Pt px 69 -0.274380 2 S px Vector 113 Occ=0.000000D+00 E= 1.735384D+01 MO Center= 1.1D-05, 2.4D-02, 2.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.001271 2 S px 93 -1.001268 3 S px 31 -0.906110 1 Pt dxx 52 0.871158 2 S s 89 0.871156 3 S s 53 -0.859544 2 S px 90 0.859541 3 S px 63 -0.805413 2 S px 100 0.805410 3 S px 66 0.769798 2 S px Vector 114 Occ=0.000000D+00 E= 4.932317D+01 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.101012 1 Pt pz 11 2.984459 1 Pt py 9 2.351706 1 Pt pz 8 -2.263317 1 Pt py 44 2.014953 1 Pt fyyz 46 2.014956 1 Pt fzzz 39 2.001326 1 Pt fxxz 43 -1.939223 1 Pt fyyy 45 -1.939220 1 Pt fyzz 38 -1.926106 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932446D+01 MO Center= 1.6D-05, -7.6D-03, -7.3D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100829 1 Pt py 12 2.984284 1 Pt pz 8 -2.351718 1 Pt py 9 -2.263328 1 Pt pz 43 -2.015308 1 Pt fyyy 45 -2.015295 1 Pt fyzz 38 -2.001479 1 Pt fxxy 44 -1.939548 1 Pt fyyz 46 -1.939562 1 Pt fzzz 39 -1.926253 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027081D+01 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121061 1 Pt px 13 3.338490 1 Pt px 7 -3.274283 1 Pt px 40 -3.156871 1 Pt fxyy 42 -3.156877 1 Pt fxzz 37 -3.049052 1 Pt fxxx 16 -0.441880 1 Pt px 59 -0.344785 2 S s 96 0.344782 3 S s 52 0.237765 2 S s Vector 117 Occ=0.000000D+00 E= 7.954138D+01 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390290 1 Pt s 2 -9.888133 1 Pt s 19 -9.581353 1 Pt dxx 22 -9.593644 1 Pt dyy 24 -9.593644 1 Pt dzz 3 -9.029993 1 Pt s 1 4.699738 1 Pt s 5 -1.057703 1 Pt s 6 -0.704889 1 Pt s 31 0.329309 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942237D+02 MO Center= 1.8D-05, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378226 2 S s 85 1.378226 3 S s 49 -1.226921 2 S s 86 -1.226921 3 S s 47 -1.098521 2 S s 84 -1.098521 3 S s 51 0.832370 2 S s 88 0.832370 3 S s 5 0.611507 1 Pt s 50 0.610502 2 S s Vector 119 Occ=0.000000D+00 E= 1.942409D+02 MO Center= 1.7D-05, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378379 2 S s 85 -1.378379 3 S s 49 -1.227771 2 S s 86 1.227771 3 S s 47 -1.098554 2 S s 84 1.098554 3 S s 51 0.827505 2 S s 88 -0.827505 3 S s 50 0.607866 2 S s 87 -0.607866 3 S s Vector 120 Occ=0.000000D+00 E= 2.981047D+02 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.692783 1 Pt s 2 -4.558469 1 Pt s 19 -3.884711 1 Pt dxx 22 -3.888925 1 Pt dyy 24 -3.888925 1 Pt dzz 3 -3.531450 1 Pt s 1 3.417781 1 Pt s 5 -0.514554 1 Pt s 6 -0.285782 1 Pt s 28 0.152618 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913771D+01 MO Center= -1.6D+00, 2.6D-02, 2.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.601435 2 S s 47 0.377834 2 S s 85 -0.257297 3 S s 84 -0.161640 3 S s Vector 2 Occ=1.000000D+00 E=-8.913771D+01 MO Center= 1.6D+00, 2.6D-02, 2.5D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.601435 3 S s 84 0.377834 3 S s 48 0.257298 2 S s 47 0.161640 2 S s Vector 3 Occ=1.000000D+00 E=-8.218199D+00 MO Center= -8.4D-02, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.425483 2 S s 87 -0.410364 3 S s 49 0.374968 2 S s 86 -0.361647 3 S s 48 -0.230717 2 S s 85 0.222520 3 S s 47 -0.086086 2 S s 84 0.083028 3 S s Vector 4 Occ=1.000000D+00 E=-8.218198D+00 MO Center= 8.4D-02, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.425555 3 S s 50 0.410439 2 S s 86 0.374977 3 S s 49 0.361656 2 S s 85 -0.230718 3 S s 48 -0.222521 2 S s 84 -0.086086 3 S s 47 -0.083028 2 S s Vector 5 Occ=1.000000D+00 E=-6.175677D+00 MO Center= -2.4D-02, 2.6D-02, 2.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.502631 2 S px 93 -0.497402 3 S px 53 0.268785 2 S px 90 -0.265989 3 S px 63 0.042677 2 S px 100 -0.042240 3 S px Vector 6 Occ=1.000000D+00 E=-6.175669D+00 MO Center= 2.4D-02, 2.6D-02, 2.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.502746 3 S px 56 0.497518 2 S px 90 0.268775 3 S px 53 0.265980 2 S px 100 0.042023 3 S px 63 0.041580 2 S px Vector 7 Occ=1.000000D+00 E=-6.174161D+00 MO Center= -1.3D-01, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.370337 2 S py 58 0.356565 2 S pz 94 -0.350525 3 S py 95 -0.337489 3 S pz 54 0.197475 2 S py 55 0.190132 2 S pz 91 -0.186911 3 S py 92 -0.179960 3 S pz 64 0.030851 2 S py 65 0.029704 2 S pz Vector 8 Occ=1.000000D+00 E=-6.174160D+00 MO Center= -2.0D-01, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.375954 2 S pz 57 0.361968 2 S py 95 0.344732 3 S pz 94 -0.331917 3 S py 55 -0.200470 2 S pz 54 0.193012 2 S py 92 0.183822 3 S pz 91 -0.176989 3 S py 65 -0.031319 2 S pz 64 0.030154 2 S py Vector 9 Occ=1.000000D+00 E=-6.174160D+00 MO Center= 1.3D-01, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.370345 3 S py 95 0.356565 3 S pz 57 0.350537 2 S py 58 0.337485 2 S pz 91 0.197477 3 S py 92 0.190129 3 S pz 54 0.186915 2 S py 55 0.179955 2 S pz 101 0.030828 3 S py 102 0.029681 3 S pz Vector 10 Occ=1.000000D+00 E=-6.174159D+00 MO Center= 2.0D-01, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.375962 3 S pz 94 -0.361968 3 S py 58 0.344746 2 S pz 57 -0.331914 2 S py 92 0.200472 3 S pz 91 -0.193010 3 S py 55 0.183826 2 S pz 54 -0.176984 2 S py 102 0.031296 3 S pz 101 -0.030131 3 S py Vector 11 Occ=1.000000D+00 E=-4.217755D+00 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031014 1 Pt s 2 -0.899751 1 Pt s 1 0.304430 1 Pt s 4 0.304891 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466509D+00 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355302 1 Pt py 12 0.341933 1 Pt pz 8 0.330612 1 Pt py 9 0.318172 1 Pt pz 14 0.083659 1 Pt py 15 0.080511 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466353D+00 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355300 1 Pt pz 11 -0.341931 1 Pt py 9 0.330615 1 Pt pz 8 -0.318175 1 Pt py 15 0.083675 1 Pt pz 14 -0.080527 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.441940D+00 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489058 1 Pt px 7 0.457654 1 Pt px 13 0.124061 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986739D-01 MO Center= 4.2D-06, 2.0D-02, 1.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460424 2 S s 88 0.460421 3 S s 50 -0.238264 2 S s 87 -0.238263 3 S s 52 0.210872 2 S s 89 0.210870 3 S s 49 -0.152668 2 S s 86 -0.152667 3 S s 3 -0.148673 1 Pt s 25 0.125833 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.752287D-01 MO Center= 3.2D-05, 2.5D-02, 2.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492849 2 S s 88 -0.492853 3 S s 50 -0.253413 2 S s 87 0.253415 3 S s 52 0.216752 2 S s 89 -0.216753 3 S s 49 -0.162518 2 S s 86 0.162519 3 S s 10 0.082822 1 Pt px 48 0.074624 2 S s Vector 17 Occ=1.000000D+00 E=-6.177194D-01 MO Center= 1.4D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415755 1 Pt dxx 25 0.295102 1 Pt dxx 66 0.276312 2 S px 103 -0.276312 3 S px 22 -0.216989 1 Pt dyy 24 -0.216957 1 Pt dzz 51 -0.170566 2 S s 88 -0.170566 3 S s 3 -0.158023 1 Pt s 63 0.143014 2 S px Vector 18 Occ=1.000000D+00 E=-5.751731D-01 MO Center= 2.1D-05, -6.6D-03, -6.4D-03, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228069 1 Pt dyz 29 0.591872 1 Pt dyz 35 0.174458 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.654817D-01 MO Center= 7.3D-06, 3.4D-04, 3.3D-04, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.755571 1 Pt dxy 21 0.727130 1 Pt dxz 26 0.399792 1 Pt dxy 27 0.384743 1 Pt dxz 32 0.142240 1 Pt dxy 33 0.136885 1 Pt dxz 67 -0.105390 2 S py 104 0.105388 3 S py 68 -0.101423 2 S pz 105 0.101421 3 S pz Vector 20 Occ=1.000000D+00 E=-5.653053D-01 MO Center= 1.6D-05, -2.9D-03, -2.7D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756253 1 Pt dxz 20 0.727787 1 Pt dxy 27 -0.400162 1 Pt dxz 26 0.385099 1 Pt dxy 33 -0.142425 1 Pt dxz 32 0.137064 1 Pt dxy 68 0.106076 2 S pz 105 -0.106076 3 S pz 67 -0.102083 2 S py 104 0.102083 3 S py Vector 21 Occ=1.000000D+00 E=-5.459005D-01 MO Center= 1.5D-05, -6.0D-03, -5.8D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606408 1 Pt dyy 24 -0.606408 1 Pt dzz 28 0.298230 1 Pt dyy 30 -0.298230 1 Pt dzz 34 0.097841 1 Pt dyy 36 -0.097841 1 Pt dzz 23 -0.046524 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.104950D-01 MO Center= 3.1D-05, 1.7D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.427775 2 S px 103 0.427777 3 S px 63 0.207710 2 S px 100 0.207711 3 S px 69 0.181961 2 S px 106 0.181962 3 S px 10 0.170334 1 Pt px 56 -0.142129 2 S px 93 -0.142130 3 S px 16 -0.134961 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.041673D-01 MO Center= 6.9D-06, 5.7D-03, 5.5D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459073 1 Pt s 5 -0.461066 1 Pt s 19 0.455024 1 Pt dxx 2 -0.262450 1 Pt s 22 -0.207009 1 Pt dyy 24 -0.207090 1 Pt dzz 25 0.187279 1 Pt dxx 6 -0.182616 1 Pt s 28 -0.157852 1 Pt dyy 30 -0.157887 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103207D-01 MO Center= 2.8D-05, 1.3D-02, 1.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291315 2 S py 104 0.291316 3 S py 68 0.280330 2 S pz 105 0.280331 3 S pz 70 0.172534 2 S py 107 0.172535 3 S py 71 0.166028 2 S pz 108 0.166029 3 S pz 64 0.139616 2 S py 101 0.139617 3 S py Vector 25 Occ=0.000000D+00 E=-4.103165D-01 MO Center= 2.4D-05, 2.1D-02, 2.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291508 2 S pz 105 -0.291509 3 S pz 67 0.280516 2 S py 104 0.280516 3 S py 71 -0.172869 2 S pz 108 -0.172869 3 S pz 70 0.166350 2 S py 107 0.166351 3 S py 65 -0.139671 2 S pz 102 -0.139671 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672536D-01 MO Center= 1.1D-05, 2.1D-02, 2.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413799 1 Pt dxy 21 0.398205 1 Pt dxz 67 0.287120 2 S py 104 -0.287119 3 S py 68 0.276299 2 S pz 105 -0.276298 3 S pz 26 0.192931 1 Pt dxy 27 0.185660 1 Pt dxz 70 0.185036 2 S py 107 -0.185036 3 S py Vector 27 Occ=0.000000D+00 E=-3.672313D-01 MO Center= 1.3D-05, 2.1D-02, 2.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413755 1 Pt dxz 20 0.398162 1 Pt dxy 68 -0.287389 2 S pz 105 0.287388 3 S pz 67 0.276558 2 S py 104 -0.276558 3 S py 27 -0.192873 1 Pt dxz 26 0.185604 1 Pt dxy 71 -0.185206 2 S pz 108 0.185205 3 S pz Vector 28 Occ=0.000000D+00 E=-2.083931D-01 MO Center= 1.8D-05, -4.8D-02, -4.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.337101 1 Pt s 5 0.743408 1 Pt s 19 0.355289 1 Pt dxx 69 -0.354100 2 S px 106 0.354099 3 S px 66 -0.312745 2 S px 103 0.312745 3 S px 3 -0.309948 1 Pt s 52 -0.302527 2 S s 89 -0.302526 3 S s Vector 29 Occ=0.000000D+00 E=-1.751867D-01 MO Center= 1.6D-05, -7.2D-03, -6.9D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.765060 1 Pt pz 17 0.736238 1 Pt py 15 -0.240836 1 Pt pz 14 0.231763 1 Pt py 12 0.200765 1 Pt pz 11 -0.193202 1 Pt py 71 0.161985 2 S pz 108 0.161985 3 S pz 70 -0.155883 2 S py 107 -0.155883 3 S py Vector 30 Occ=0.000000D+00 E=-1.750379D-01 MO Center= 1.7D-05, 5.6D-02, 5.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.763707 1 Pt py 18 0.734936 1 Pt pz 14 0.239890 1 Pt py 15 0.230853 1 Pt pz 6 0.215352 1 Pt s 11 -0.200041 1 Pt py 12 -0.192505 1 Pt pz 70 -0.161720 2 S py 107 -0.161719 3 S py 71 -0.155627 2 S pz Vector 31 Occ=0.000000D+00 E=-1.142559D-01 MO Center= 1.8D-05, -3.9D-03, -3.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.479312 2 S s 96 -1.479314 3 S s 16 0.476089 1 Pt px 52 -0.376467 2 S s 89 0.376468 3 S s 69 0.311956 2 S px 106 0.311956 3 S px 51 -0.243708 2 S s 88 0.243707 3 S s 50 0.093743 2 S s Vector 32 Occ=0.000000D+00 E=-1.062105D-01 MO Center= 1.7D-05, 1.4D-02, 1.3D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.449202 2 S s 96 1.449202 3 S s 4 -0.769484 1 Pt s 31 -0.759011 1 Pt dxx 34 -0.556444 1 Pt dyy 36 -0.556444 1 Pt dzz 69 0.463712 2 S px 106 -0.463711 3 S px 3 0.440016 1 Pt s 28 -0.439384 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.649258D-02 MO Center= 6.3D-05, -1.1D-01, -1.0D-01, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.831609 2 S py 98 0.831611 3 S py 62 0.808122 2 S pz 99 0.808123 3 S pz 17 -0.573192 1 Pt py 18 -0.556972 1 Pt pz 6 -0.528284 1 Pt s 60 0.373138 2 S px 97 -0.373238 3 S px 70 -0.252078 2 S py Vector 34 Occ=0.000000D+00 E=-6.635321D-02 MO Center= 2.5D-05, 4.0D-02, 4.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.862768 2 S pz 99 -0.862770 3 S pz 61 0.837821 2 S py 98 0.837823 3 S py 18 0.591350 1 Pt pz 17 -0.574282 1 Pt py 71 0.261953 2 S pz 108 0.261954 3 S pz 70 -0.254372 2 S py 107 -0.254373 3 S py Vector 35 Occ=0.000000D+00 E=-6.442035D-02 MO Center= -3.6D-05, 2.0D-01, 1.9D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.335633 2 S px 97 1.335608 3 S px 6 1.242416 1 Pt s 69 0.435507 2 S px 106 -0.435515 3 S px 59 -0.336812 2 S s 96 -0.336770 3 S s 52 0.283014 2 S s 89 0.283026 3 S s 61 0.227593 2 S py Vector 36 Occ=0.000000D+00 E=-5.563891D-02 MO Center= 5.1D-05, 2.3D-02, 2.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.847914 2 S py 98 -0.847922 3 S py 62 0.825062 2 S pz 99 -0.825070 3 S pz 70 -0.314274 2 S py 107 0.314277 3 S py 71 -0.305824 2 S pz 108 0.305827 3 S pz 60 -0.187221 2 S px 97 -0.187259 3 S px Vector 37 Occ=0.000000D+00 E=-5.553002D-02 MO Center= 1.0D-05, 2.6D-02, 2.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.852598 2 S pz 99 0.852596 3 S pz 61 0.829506 2 S py 98 -0.829504 3 S py 71 0.317394 2 S pz 108 -0.317393 3 S pz 70 -0.308777 2 S py 107 0.308777 3 S py 68 0.114614 2 S pz 105 -0.114614 3 S pz Vector 38 Occ=0.000000D+00 E=-4.921259D-02 MO Center= -8.6D-06, 7.7D-02, 7.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.912555 2 S s 96 -1.912545 3 S s 60 1.770119 2 S px 97 1.770110 3 S px 16 1.574334 1 Pt px 78 -0.154536 2 S dxx 115 0.154536 3 S dxx 66 -0.146180 2 S px 103 -0.146180 3 S px 69 0.090229 2 S px Vector 39 Occ=0.000000D+00 E= 3.114944D-02 MO Center= 1.2D-05, -7.1D-02, -6.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.213499 1 Pt px 59 4.663199 2 S s 96 -4.663169 3 S s 69 1.785811 2 S px 106 1.785802 3 S px 52 1.513424 2 S s 89 -1.513406 3 S s 60 0.925142 2 S px 97 0.925134 3 S px 78 -0.214386 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.685252D-02 MO Center= 1.6D-05, -4.5D-03, -4.4D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.836914 1 Pt dyz 29 -0.569124 1 Pt dyz 23 -0.448666 1 Pt dyz 82 0.313708 2 S dyz 119 0.313707 3 S dyz 6 -0.254709 1 Pt s 59 0.075300 2 S s 96 0.075266 3 S s 76 0.074060 2 S dyz 113 0.074059 3 S dyz Vector 41 Occ=0.000000D+00 E= 4.853017D-02 MO Center= 1.6D-05, -4.2D-02, -4.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.538649 1 Pt s 59 -6.093451 2 S s 96 -6.093440 3 S s 60 -3.272802 2 S px 97 3.272797 3 S px 4 -3.229666 1 Pt s 34 -2.981843 1 Pt dyy 36 -2.982723 1 Pt dzz 31 -2.691119 1 Pt dxx 25 -1.637753 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.064698D-02 MO Center= 1.6D-05, -4.5D-03, -4.4D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917723 1 Pt dyy 36 -0.917728 1 Pt dzz 28 -0.295204 1 Pt dyy 30 0.295201 1 Pt dzz 22 -0.227315 1 Pt dyy 24 0.227315 1 Pt dzz 81 0.160259 2 S dyy 83 -0.160260 2 S dzz 118 0.160259 3 S dyy 120 -0.160259 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.406184D-02 MO Center= 1.9D-05, 5.3D-03, 5.1D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.489955 1 Pt dxz 32 1.433789 1 Pt dxy 71 -0.499081 2 S pz 108 0.499080 3 S pz 70 0.480267 2 S py 107 -0.480265 3 S py 27 0.422866 1 Pt dxz 26 -0.406926 1 Pt dxy 21 0.375587 1 Pt dxz 20 -0.361429 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.429807D-02 MO Center= 2.0D-05, 4.1D-02, 4.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.490298 1 Pt dxy 33 1.434119 1 Pt dxz 16 0.607976 1 Pt px 70 0.498086 2 S py 107 -0.498083 3 S py 71 0.479311 2 S pz 108 -0.479309 3 S pz 26 -0.421792 1 Pt dxy 59 0.411865 2 S s 96 -0.411972 3 S s Vector 45 Occ=0.000000D+00 E= 1.231807D-01 MO Center= 3.0D-05, 3.5D-02, 3.3D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.051075 1 Pt s 52 -3.179825 2 S s 89 -3.179829 3 S s 69 -2.796809 2 S px 106 2.796816 3 S px 60 1.875757 2 S px 97 -1.875772 3 S px 31 1.574881 1 Pt dxx 4 -1.342487 1 Pt s 25 -0.876371 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399751D-01 MO Center= 1.1D-05, 2.0D-02, 2.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.250265 2 S px 97 2.250261 3 S px 59 1.861425 2 S s 96 -1.861414 3 S s 69 -1.670991 2 S px 106 -1.670990 3 S px 16 1.261461 1 Pt px 52 -0.925835 2 S s 89 0.925819 3 S s 13 -0.759535 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.531972D-01 MO Center= 1.6D-05, 2.3D-02, 2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.297351 2 S pz 108 -1.297349 3 S pz 70 1.238087 2 S py 107 1.238086 3 S py 62 0.803384 2 S pz 99 0.803383 3 S pz 61 -0.766670 2 S py 98 -0.766669 3 S py 68 0.474073 2 S pz 105 0.474072 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532366D-01 MO Center= 1.1D-05, 7.6D-02, 7.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.294862 2 S py 107 1.294859 3 S py 71 1.235670 2 S pz 108 1.235667 3 S pz 61 -0.803830 2 S py 98 -0.803828 3 S py 62 -0.767101 2 S pz 99 -0.767099 3 S pz 67 -0.472882 2 S py 104 -0.472881 3 S py Vector 49 Occ=0.000000D+00 E= 1.731409D-01 MO Center= 5.9D-06, 3.3D-02, 3.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.481693 1 Pt s 4 -4.648148 1 Pt s 31 -3.598063 1 Pt dxx 34 -2.312906 1 Pt dyy 36 -2.312861 1 Pt dzz 28 -2.213567 1 Pt dyy 30 -2.213574 1 Pt dzz 6 2.198211 1 Pt s 25 -2.064769 1 Pt dxx 69 1.599244 2 S px Vector 50 Occ=0.000000D+00 E= 1.769731D-01 MO Center= 1.9D-05, 2.8D-02, 2.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.480775 2 S pz 108 1.480777 3 S pz 70 1.384134 2 S py 107 -1.384136 3 S py 62 1.133837 2 S pz 99 -1.133837 3 S pz 61 -1.059852 2 S py 98 1.059852 3 S py 68 0.503336 2 S pz 105 -0.503337 3 S pz Vector 51 Occ=0.000000D+00 E= 1.770045D-01 MO Center= 2.5D-05, 4.5D-02, 4.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.479584 2 S py 107 -1.479589 3 S py 71 1.382951 2 S pz 108 -1.382956 3 S pz 61 -1.132533 2 S py 98 1.132528 3 S py 62 -1.058553 2 S pz 99 1.058547 3 S pz 67 -0.502945 2 S py 104 0.502950 3 S py Vector 52 Occ=0.000000D+00 E= 1.983759D-01 MO Center= 1.3D-05, 4.9D-02, 4.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.473986 1 Pt px 59 2.129965 2 S s 96 -2.129967 3 S s 69 1.614770 2 S px 106 1.614767 3 S px 52 -1.120910 2 S s 89 1.120906 3 S s 78 0.665344 2 S dxx 115 -0.665344 3 S dxx 13 -0.522594 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018174D-01 MO Center= -1.6D-05, 2.4D-02, 2.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.091978 2 S dyz 119 -1.091939 3 S dyz 76 0.238975 2 S dyz 113 -0.238966 3 S dyz 41 -0.157205 1 Pt fxyz 116 0.031160 3 S dxy 79 0.030719 2 S dxy 117 0.029988 3 S dxz 80 0.029563 2 S dxz Vector 54 Occ=0.000000D+00 E= 2.019439D-01 MO Center= -3.6D-06, 2.4D-02, 2.3D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.546021 2 S dyy 83 -0.546022 2 S dzz 118 -0.546008 3 S dyy 120 0.546008 3 S dzz 75 0.119529 2 S dyy 77 -0.119529 2 S dzz 112 -0.119526 3 S dyy 114 0.119526 3 S dzz 40 -0.076907 1 Pt fxyy 42 0.076907 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.023041D-01 MO Center= 6.8D-05, 2.4D-03, 2.3D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.782148 1 Pt py 18 0.753579 1 Pt pz 79 -0.695338 2 S dxy 116 0.695320 3 S dxy 80 -0.669945 2 S dxz 117 0.669927 3 S dxz 6 0.649578 1 Pt s 14 -0.616615 1 Pt py 15 -0.594100 1 Pt pz 52 -0.475207 2 S s Vector 56 Occ=0.000000D+00 E= 2.024337D-01 MO Center= 4.3D-05, 1.4D-02, 1.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.781464 1 Pt pz 17 0.752920 1 Pt py 80 0.700377 2 S dxz 117 -0.700363 3 S dxz 79 -0.674791 2 S dxy 116 0.674777 3 S dxy 15 0.620038 1 Pt pz 14 -0.597384 1 Pt py 12 -0.238634 1 Pt pz 11 0.229914 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.438594D-01 MO Center= 1.2D-05, 3.0D-02, 2.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.059098 2 S dyz 119 1.059095 3 S dyz 35 -0.899716 1 Pt dyz 76 0.238945 2 S dyz 113 0.238944 3 S dyz 29 0.221878 1 Pt dyz 23 0.155820 1 Pt dyz 79 0.044863 2 S dxy 116 -0.044865 3 S dxy 80 0.043176 2 S dxz Vector 58 Occ=0.000000D+00 E= 2.444458D-01 MO Center= 1.2D-05, 3.0D-02, 2.9D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.528538 2 S dyy 83 -0.528538 2 S dzz 118 0.528536 3 S dyy 120 -0.528537 3 S dzz 34 -0.457565 1 Pt dyy 36 0.457564 1 Pt dzz 75 0.119273 2 S dyy 77 -0.119273 2 S dzz 112 0.119273 3 S dyy 114 -0.119273 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.501540D-01 MO Center= 6.1D-05, -3.8D-02, -3.7D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.163485 1 Pt s 5 8.662637 1 Pt s 4 -7.777827 1 Pt s 34 -6.028614 1 Pt dyy 36 -6.028709 1 Pt dzz 59 -5.333121 2 S s 96 -5.332901 3 S s 31 -4.781382 1 Pt dxx 25 -3.735014 1 Pt dxx 52 3.697844 2 S s Vector 60 Occ=0.000000D+00 E= 3.578822D-01 MO Center= -3.5D-05, -6.4D-02, -6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.834324 1 Pt px 52 7.766318 2 S s 89 -7.765966 3 S s 59 3.555893 2 S s 96 -3.556353 3 S s 69 2.730611 2 S px 106 2.730522 3 S px 51 -2.069153 2 S s 88 2.069049 3 S s 81 -1.333018 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.711843D-01 MO Center= 2.1D-05, -8.8D-04, -8.5D-04, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.954785 1 Pt pz 14 1.880777 1 Pt py 12 0.818119 1 Pt pz 11 -0.787145 1 Pt py 18 0.689228 1 Pt pz 17 -0.663131 1 Pt py 39 0.477197 1 Pt fxxz 62 -0.475785 2 S pz 99 -0.475788 3 S pz 38 -0.459130 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.719951D-01 MO Center= 2.0D-05, -3.1D-02, -3.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.187634 1 Pt s 5 2.315078 1 Pt s 4 -1.960214 1 Pt s 14 -1.905247 1 Pt py 15 -1.833088 1 Pt pz 34 -1.480843 1 Pt dyy 36 -1.480564 1 Pt dzz 59 -1.292672 2 S s 96 -1.292260 3 S s 31 -1.138327 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.261776D-01 MO Center= 1.4D-05, 5.0D-03, 4.8D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.066318 1 Pt dxz 32 1.988512 1 Pt dxy 71 -0.914077 2 S pz 108 0.914073 3 S pz 70 0.879659 2 S py 107 -0.879655 3 S py 80 -0.841639 2 S dxz 117 -0.841637 3 S dxz 79 0.809947 2 S dxy 116 0.809945 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.268867D-01 MO Center= 1.4D-05, 4.8D-02, 4.6D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.073027 1 Pt dxy 33 1.994969 1 Pt dxz 16 1.035858 1 Pt px 70 0.906092 2 S py 107 -0.906086 3 S py 71 0.871973 2 S pz 108 -0.871967 3 S pz 79 0.838220 2 S dxy 116 0.838216 3 S dxy 52 0.807965 2 S s Vector 65 Occ=0.000000D+00 E= 4.427149D-01 MO Center= 1.9D-05, 2.7D-02, 2.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.615782 1 Pt s 4 -3.708895 1 Pt s 31 -3.517303 1 Pt dxx 6 2.907423 1 Pt s 28 -1.699212 1 Pt dyy 30 -1.699206 1 Pt dzz 34 -1.355874 1 Pt dyy 36 -1.355919 1 Pt dzz 25 -1.219795 1 Pt dxx 69 -0.543616 2 S px Vector 66 Occ=0.000000D+00 E= 5.559582D-01 MO Center= 2.9D-05, -6.7D-03, -6.5D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.002890 2 S s 89 -9.002883 3 S s 31 8.404324 1 Pt dxx 6 -3.745650 1 Pt s 5 3.582787 1 Pt s 69 -3.276400 2 S px 106 3.276403 3 S px 60 1.647890 2 S px 97 -1.647898 3 S px 51 1.623789 2 S s Vector 67 Occ=0.000000D+00 E= 7.258232D-01 MO Center= 1.1D-05, -5.6D-05, -5.3D-05, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500602 1 Pt px 52 3.238745 2 S s 89 -3.238712 3 S s 69 1.619566 2 S px 106 1.619554 3 S px 10 -1.325393 1 Pt px 16 1.305791 1 Pt px 51 -1.077248 2 S s 88 1.077243 3 S s 37 -0.841799 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.269115D-01 MO Center= 1.5D-05, -9.1D-03, -8.7D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.292227 1 Pt s 4 -23.629357 1 Pt s 6 15.046686 1 Pt s 25 -12.435683 1 Pt dxx 28 -12.064406 1 Pt dyy 30 -12.064407 1 Pt dzz 31 -9.533723 1 Pt dxx 34 -8.459597 1 Pt dyy 36 -8.459601 1 Pt dzz 3 4.601410 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.088065D+00 MO Center= 1.7D-05, -6.3D-03, -6.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892712 1 Pt dyz 23 -1.889221 1 Pt dyz 35 -1.392043 1 Pt dyz 28 0.058033 1 Pt dyy 30 -0.052931 1 Pt dzz 82 0.039838 2 S dyz 119 0.039838 3 S dyz 22 -0.036635 1 Pt dyy 24 0.035835 1 Pt dzz 36 0.028233 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104765D+00 MO Center= 1.6D-05, -6.1D-03, -5.9D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443212 1 Pt dyy 30 -1.443213 1 Pt dzz 22 -0.948718 1 Pt dyy 24 0.948718 1 Pt dzz 34 -0.690590 1 Pt dyy 36 0.690590 1 Pt dzz 29 -0.110723 1 Pt dyz 23 0.072785 1 Pt dyz 35 0.052982 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140384D+00 MO Center= 3.7D-05, -2.6D-02, -2.5D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.381431 2 S s 89 -5.381500 3 S s 16 3.360383 1 Pt px 81 -1.718854 2 S dyy 83 -1.718862 2 S dzz 118 1.718880 3 S dyy 120 1.718888 3 S dzz 78 -1.556583 2 S dxx 115 1.556604 3 S dxx 69 1.176972 2 S px Vector 72 Occ=0.000000D+00 E= 1.147830D+00 MO Center= 2.1D-05, 1.8D-03, 1.7D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.143595 1 Pt dxz 26 2.062855 1 Pt dxy 21 1.348632 1 Pt dxz 33 1.317511 1 Pt dxz 20 -1.297835 1 Pt dxy 32 -1.267885 1 Pt dxy 68 0.212602 2 S pz 105 -0.212606 3 S pz 65 -0.205735 2 S pz 102 0.205739 3 S pz Vector 73 Occ=0.000000D+00 E= 1.148533D+00 MO Center= 1.2D-05, 5.2D-02, 5.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.061569 1 Pt dxy 27 1.983914 1 Pt dxz 52 -1.443801 2 S s 89 1.443806 3 S s 20 -1.293554 1 Pt dxy 32 -1.281519 1 Pt dxy 21 -1.244828 1 Pt dxz 33 -1.233247 1 Pt dxz 16 -1.082146 1 Pt px 81 0.424865 2 S dyy Vector 74 Occ=0.000000D+00 E= 1.160598D+00 MO Center= 2.0D-05, -4.1D-03, -4.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.773048 1 Pt fyyz 45 1.602523 1 Pt fyzz 38 -0.630802 1 Pt fxxy 39 -0.607133 1 Pt fxxz 46 -0.386426 1 Pt fzzz 43 -0.321609 1 Pt fyyy 5 0.260011 1 Pt s 52 0.224231 2 S s 89 0.223716 3 S s 6 0.215737 1 Pt s Vector 75 Occ=0.000000D+00 E= 1.160664D+00 MO Center= 1.3D-05, -8.0D-03, -7.7D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.775190 1 Pt fyzz 44 -1.604223 1 Pt fyyz 39 0.624562 1 Pt fxxz 38 -0.601128 1 Pt fxxy 43 -0.389028 1 Pt fyyy 46 0.324138 1 Pt fzzz 65 -0.129273 2 S pz 68 0.129425 2 S pz 102 -0.129270 3 S pz 105 0.129421 3 S pz Vector 76 Occ=0.000000D+00 E= 1.166021D+00 MO Center= 9.4D-06, -2.4D-02, -2.3D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.843834 1 Pt fxyz 26 -0.166174 1 Pt dxy 27 -0.159926 1 Pt dxz 32 0.120925 1 Pt dxy 33 0.116378 1 Pt dxz 76 0.107905 2 S dyz 113 -0.107899 3 S dyz 20 0.100936 1 Pt dxy 21 0.097140 1 Pt dxz 42 -0.080566 1 Pt fxzz Vector 77 Occ=0.000000D+00 E= 1.176052D+00 MO Center= 1.4D-05, 1.8D-02, 1.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.448714 1 Pt fxxy 39 1.394173 1 Pt fxxz 5 -0.764209 1 Pt s 6 -0.662477 1 Pt s 52 -0.608332 2 S s 89 -0.608257 3 S s 4 0.587266 1 Pt s 46 -0.544831 1 Pt fzzz 43 -0.530858 1 Pt fyyy 31 0.435915 1 Pt dxx Vector 78 Occ=0.000000D+00 E= 1.176094D+00 MO Center= 1.2D-05, -9.7D-04, -9.4D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.456079 1 Pt fxxz 38 1.401261 1 Pt fxxy 43 -0.544482 1 Pt fyyy 46 0.530890 1 Pt fzzz 45 0.398665 1 Pt fyzz 68 -0.314314 2 S pz 105 -0.314312 3 S pz 65 0.312649 2 S pz 102 0.312646 3 S pz 44 -0.309584 1 Pt fyyz Vector 79 Occ=0.000000D+00 E= 1.182991D+00 MO Center= 1.6D-05, -1.6D-02, -1.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.925207 1 Pt fxyy 42 -1.925207 1 Pt fxzz 41 -0.147705 1 Pt fxyz 27 0.093423 1 Pt dxz 26 -0.089911 1 Pt dxy 33 -0.075029 1 Pt dxz 32 0.072208 1 Pt dxy 21 -0.055323 1 Pt dxz 75 0.055353 2 S dyy 77 -0.055353 2 S dzz Vector 80 Occ=0.000000D+00 E= 1.227758D+00 MO Center= 3.1D-07, -1.9D-02, -1.9D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.363827 1 Pt s 5 10.764511 1 Pt s 4 -7.811606 1 Pt s 52 6.538935 2 S s 89 6.538855 3 S s 25 -4.464223 1 Pt dxx 34 -4.012450 1 Pt dyy 36 -4.012493 1 Pt dzz 31 -3.785192 1 Pt dxx 28 -3.338423 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.334096D+00 MO Center= 2.8D-05, 2.6D-02, 2.5D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.904636 2 S s 89 -5.904679 3 S s 16 2.118986 1 Pt px 78 -2.000245 2 S dxx 115 2.000256 3 S dxx 81 -1.968995 2 S dyy 83 -1.968988 2 S dzz 118 1.969007 3 S dyy 120 1.969000 3 S dzz 50 -0.810100 2 S s Vector 82 Occ=0.000000D+00 E= 1.464857D+00 MO Center= 6.5D-05, 2.5D-02, 2.4D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993576 2 S pz 105 0.993597 3 S pz 67 0.955618 2 S py 104 -0.955638 3 S py 65 0.891329 2 S pz 102 -0.891348 3 S pz 64 -0.857277 2 S py 101 0.857295 3 S py 71 0.821674 2 S pz 108 -0.821688 3 S pz Vector 83 Occ=0.000000D+00 E= 1.464947D+00 MO Center= 7.4D-05, 2.2D-02, 2.1D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993222 2 S py 104 -0.993247 3 S py 68 0.955276 2 S pz 105 -0.955301 3 S pz 64 -0.890946 2 S py 101 0.890969 3 S py 65 -0.856908 2 S pz 102 0.856930 3 S pz 70 -0.821268 2 S py 107 0.821285 3 S py Vector 84 Occ=0.000000D+00 E= 1.478277D+00 MO Center= -4.0D-05, 3.0D-02, 2.9D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.943119 2 S py 104 0.943093 3 S py 68 0.907765 2 S pz 105 0.907739 3 S pz 64 -0.845648 2 S py 101 -0.845624 3 S py 65 -0.813947 2 S pz 102 -0.813924 3 S pz 38 -0.724647 1 Pt fxxy 39 -0.697483 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478426D+00 MO Center= -3.0D-05, 2.2D-02, 2.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942773 2 S pz 105 -0.942751 3 S pz 67 0.907431 2 S py 104 0.907411 3 S py 65 0.845383 2 S pz 102 0.845364 3 S pz 64 -0.813692 2 S py 101 -0.813674 3 S py 39 0.726481 1 Pt fxxz 38 -0.699247 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.531768D+00 MO Center= 1.2D-05, -3.5D-03, -3.4D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.684980 1 Pt s 4 -11.513888 1 Pt s 31 -8.088715 1 Pt dxx 6 8.042407 1 Pt s 52 6.920851 2 S s 89 6.920828 3 S s 28 -6.424565 1 Pt dyy 30 -6.424569 1 Pt dzz 25 -3.918304 1 Pt dxx 34 -3.693150 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743113D+00 MO Center= 3.9D-05, 1.7D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.094473 2 S s 89 -3.094496 3 S s 16 1.501599 1 Pt px 69 1.413535 2 S px 106 1.413548 3 S px 66 -1.289177 2 S px 103 -1.289192 3 S px 81 -1.062410 2 S dyy 83 -1.062426 2 S dzz 118 1.062419 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825189D+00 MO Center= -3.6D-06, 2.0D-02, 2.0D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.747364 1 Pt s 4 -5.501226 1 Pt s 28 -3.727819 1 Pt dyy 30 -3.727859 1 Pt dzz 6 3.191110 1 Pt s 34 -1.950405 1 Pt dyy 36 -1.950399 1 Pt dzz 31 -1.824572 1 Pt dxx 25 -1.746100 1 Pt dxx 52 1.620541 2 S s Vector 89 Occ=0.000000D+00 E= 1.870965D+00 MO Center= 3.8D-05, 2.6D-02, 2.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.351175 2 S dyz 113 -1.351187 3 S dyz 82 -0.838652 2 S dyz 119 0.838660 3 S dyz 41 -0.357467 1 Pt fxyz 77 -0.026300 2 S dzz 114 0.026300 3 S dzz 73 0.025594 2 S dxy 75 0.025546 2 S dyy 110 0.025596 3 S dxy Vector 90 Occ=0.000000D+00 E= 1.871136D+00 MO Center= 3.8D-05, 2.6D-02, 2.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675477 2 S dyy 77 -0.675477 2 S dzz 112 -0.675483 3 S dyy 114 0.675483 3 S dzz 81 -0.419347 2 S dyy 83 0.419347 2 S dzz 118 0.419351 3 S dyy 120 -0.419351 3 S dzz 40 -0.182767 1 Pt fxyy 42 0.182767 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883626D+00 MO Center= -2.4D-06, 2.5D-02, 2.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356765 2 S dyz 113 1.356754 3 S dyz 82 -0.864350 2 S dyz 119 -0.864343 3 S dyz 35 0.234099 1 Pt dyz 29 -0.110260 1 Pt dyz 23 0.034923 1 Pt dyz 75 0.026260 2 S dyy 112 0.026260 3 S dyy 77 -0.025832 2 S dzz Vector 92 Occ=0.000000D+00 E= 1.883677D+00 MO Center= -3.0D-06, 2.5D-02, 2.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678378 2 S dyy 77 -0.678378 2 S dzz 112 0.678372 3 S dyy 114 -0.678372 3 S dzz 81 -0.432196 2 S dyy 83 0.432196 2 S dzz 118 -0.432193 3 S dyy 120 0.432192 3 S dzz 34 0.117172 1 Pt dyy 36 -0.117173 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959812D+00 MO Center= 3.2D-05, 2.3D-02, 2.2D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940507 2 S dxz 111 0.940513 3 S dxz 73 0.905079 2 S dxy 110 -0.905085 3 S dxy 39 -0.806368 1 Pt fxxz 38 0.775993 1 Pt fxxy 80 0.668183 2 S dxz 117 -0.668188 3 S dxz 79 -0.643013 2 S dxy 116 0.643018 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.960507D+00 MO Center= 3.3D-05, 2.2D-02, 2.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.938888 2 S dxy 110 -0.938894 3 S dxy 74 0.903521 2 S dxz 111 -0.903527 3 S dxz 38 0.802410 1 Pt fxxy 39 0.772184 1 Pt fxxz 79 -0.668095 2 S dxy 116 0.668100 3 S dxy 80 -0.642929 2 S dxz 117 0.642934 3 S dxz Vector 95 Occ=0.000000D+00 E= 2.025675D+00 MO Center= 3.3D-06, 2.5D-02, 2.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991524 2 S dxz 111 -0.991518 3 S dxz 73 0.954192 2 S dxy 110 0.954186 3 S dxy 80 0.824889 2 S dxz 117 0.824884 3 S dxz 79 -0.793831 2 S dxy 116 -0.793826 3 S dxy 33 0.617634 1 Pt dxz 32 -0.594380 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025793D+00 MO Center= 2.3D-06, 2.4D-02, 2.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.991046 2 S dxy 110 0.991040 3 S dxy 74 0.953732 2 S dxz 111 0.953726 3 S dxz 79 -0.824687 2 S dxy 116 -0.824682 3 S dxy 80 -0.793637 2 S dxz 117 -0.793632 3 S dxz 32 -0.620126 1 Pt dxy 33 -0.596778 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173664D+00 MO Center= 1.6D-05, -6.3D-03, -6.0D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.278652 1 Pt pz 14 3.154119 1 Pt py 46 1.972399 1 Pt fzzz 44 1.958337 1 Pt fyyz 43 -1.898042 1 Pt fyyy 45 -1.882268 1 Pt fyzz 39 1.777140 1 Pt fxxz 38 -1.709638 1 Pt fxxy 12 0.666701 1 Pt pz 11 -0.641377 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.173725D+00 MO Center= 1.7D-05, -9.9D-03, -9.6D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.277003 1 Pt py 15 3.152530 1 Pt pz 43 -1.971192 1 Pt fyyy 45 -1.956798 1 Pt fyzz 46 -1.896893 1 Pt fzzz 44 -1.880747 1 Pt fyyz 38 -1.778104 1 Pt fxxy 39 -1.710566 1 Pt fxxz 11 -0.666309 1 Pt py 12 -0.641001 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.224133D+00 MO Center= 1.7D-05, 2.0D-02, 1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.980918 1 Pt px 52 1.470161 2 S s 89 -1.470162 3 S s 13 1.351313 1 Pt px 59 1.059399 2 S s 96 -1.059390 3 S s 51 -0.739806 2 S s 88 0.739801 3 S s 78 0.735049 2 S dxx 115 -0.735043 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.367129D+00 MO Center= 1.5D-05, 7.3D-03, 7.0D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.760267 1 Pt s 4 -4.355533 1 Pt s 28 -3.446651 1 Pt dyy 30 -3.446685 1 Pt dzz 52 -2.542538 2 S s 89 -2.542532 3 S s 66 -1.685769 2 S px 103 1.685759 3 S px 6 1.632660 1 Pt s 25 -1.492219 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508778D+00 MO Center= 2.1D-05, -5.4D-03, -5.2D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.158576 1 Pt px 40 -3.991213 1 Pt fxyy 42 -3.991278 1 Pt fxzz 37 -2.963846 1 Pt fxxx 10 -1.809263 1 Pt px 16 -0.778784 1 Pt px 66 0.672285 2 S px 103 0.672291 3 S px 78 0.637890 2 S dxx 115 -0.637897 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.540967D+00 MO Center= 1.5D-05, 1.1D-03, 1.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.615545 1 Pt s 25 -6.328022 1 Pt dxx 28 -5.485345 1 Pt dyy 30 -5.485331 1 Pt dzz 3 -4.491938 1 Pt s 31 -3.365285 1 Pt dxx 6 2.223831 1 Pt s 34 -2.158762 1 Pt dyy 36 -2.158763 1 Pt dzz 52 1.326847 2 S s Vector 103 Occ=0.000000D+00 E= 3.604769D+00 MO Center= 2.7D-05, 2.5D-02, 2.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.948812 1 Pt s 6 5.906591 1 Pt s 51 5.537031 2 S s 88 5.537055 3 S s 52 5.256182 2 S s 89 5.256202 3 S s 4 -4.469977 1 Pt s 28 -2.717099 1 Pt dyy 30 -2.717105 1 Pt dzz 31 -2.578255 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619188D+00 MO Center= 7.8D-06, 2.4D-02, 2.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.711321 2 S s 89 -5.711294 3 S s 51 5.417399 2 S s 88 -5.417377 3 S s 81 -2.586217 2 S dyy 83 -2.586207 2 S dzz 118 2.586206 3 S dyy 120 2.586196 3 S dzz 78 -2.487940 2 S dxx 115 2.487929 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198982D+01 MO Center= 2.6D-05, 2.6D-02, 2.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649648 2 S s 88 3.649662 3 S s 5 2.665083 1 Pt s 6 2.467784 1 Pt s 52 2.406240 2 S s 89 2.406247 3 S s 49 -2.251167 2 S s 86 -2.251176 3 S s 4 -1.861810 1 Pt s 72 -1.687796 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200747D+01 MO Center= 8.7D-06, 2.5D-02, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629784 2 S s 88 -3.629770 3 S s 52 2.579692 2 S s 89 -2.579681 3 S s 49 -2.252251 2 S s 86 2.252242 3 S s 72 -1.708087 2 S dxx 75 -1.700581 2 S dyy 77 -1.700582 2 S dzz 109 1.708080 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313658D+01 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.031125 1 Pt s 3 -13.984757 1 Pt s 19 -11.334403 1 Pt dxx 22 -11.375457 1 Pt dyy 24 -11.375458 1 Pt dzz 2 -6.333244 1 Pt s 1 2.405416 1 Pt s 5 1.789147 1 Pt s 25 -0.841032 1 Pt dxx 6 -0.809487 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701115D+01 MO Center= 1.4D-05, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700377 2 S pz 95 -0.700376 3 S pz 57 0.673934 2 S py 94 0.673933 3 S py 55 0.617281 2 S pz 92 0.617280 3 S pz 54 -0.593975 2 S py 91 -0.593974 3 S py 65 0.479592 2 S pz 102 0.479591 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701118D+01 MO Center= 1.9D-05, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700109 2 S py 94 0.700109 3 S py 58 0.673676 2 S pz 95 0.673676 3 S pz 54 -0.617043 2 S py 91 -0.617043 3 S py 55 -0.593746 2 S pz 92 -0.593746 3 S pz 64 -0.479414 2 S py 101 -0.479414 3 S py Vector 110 Occ=0.000000D+00 E= 1.702056D+01 MO Center= 2.1D-05, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700912 2 S pz 95 0.700913 3 S pz 57 0.674471 2 S py 94 -0.674472 3 S py 55 0.617335 2 S pz 92 -0.617336 3 S pz 54 -0.594047 2 S py 91 0.594048 3 S py 65 0.481897 2 S pz 102 -0.481898 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702062D+01 MO Center= 1.6D-05, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700846 2 S py 94 -0.700846 3 S py 58 0.674408 2 S pz 95 -0.674408 3 S pz 54 -0.617274 2 S py 91 0.617274 3 S py 55 -0.593989 2 S pz 92 0.593988 3 S pz 64 -0.481865 2 S py 101 0.481865 3 S py Vector 112 Occ=0.000000D+00 E= 1.715225D+01 MO Center= 2.4D-05, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984281 2 S px 93 0.984284 3 S px 53 -0.857872 2 S px 90 -0.857874 3 S px 63 -0.721599 2 S px 100 -0.721601 3 S px 66 0.504701 2 S px 103 0.504702 3 S px 13 0.395490 1 Pt px 69 -0.274305 2 S px Vector 113 Occ=0.000000D+00 E= 1.736278D+01 MO Center= 1.1D-05, 2.4D-02, 2.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.001257 2 S px 93 -1.001254 3 S px 31 -0.905671 1 Pt dxx 52 0.870845 2 S s 89 0.870843 3 S s 53 -0.859566 2 S px 90 0.859563 3 S px 63 -0.805766 2 S px 100 0.805764 3 S px 66 0.769869 2 S px Vector 114 Occ=0.000000D+00 E= 4.935446D+01 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.101001 1 Pt pz 11 2.984360 1 Pt py 9 2.351690 1 Pt pz 8 -2.263234 1 Pt py 44 2.015239 1 Pt fyyz 46 2.015200 1 Pt fzzz 39 2.001512 1 Pt fxxz 43 -1.939399 1 Pt fyyy 45 -1.939443 1 Pt fyzz 38 -1.926228 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935579D+01 MO Center= 1.6D-05, -7.6D-03, -7.3D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100818 1 Pt py 12 2.984185 1 Pt pz 8 -2.351702 1 Pt py 9 -2.263246 1 Pt pz 43 -2.015553 1 Pt fyyy 45 -2.015582 1 Pt fyzz 38 -2.001666 1 Pt fxxy 44 -1.939772 1 Pt fyyz 46 -1.939739 1 Pt fzzz 39 -1.926375 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026995D+01 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121047 1 Pt px 13 3.338486 1 Pt px 7 -3.274295 1 Pt px 40 -3.156858 1 Pt fxyy 42 -3.156864 1 Pt fxzz 37 -3.049018 1 Pt fxxx 16 -0.441873 1 Pt px 59 -0.344792 2 S s 96 0.344790 3 S s 52 0.237806 2 S s Vector 117 Occ=0.000000D+00 E= 7.955812D+01 MO Center= 1.6D-05, -7.8D-03, -7.5D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389474 1 Pt s 2 -9.888196 1 Pt s 19 -9.581111 1 Pt dxx 22 -9.593385 1 Pt dyy 24 -9.593385 1 Pt dzz 3 -9.029633 1 Pt s 1 4.699925 1 Pt s 5 -1.057808 1 Pt s 6 -0.704989 1 Pt s 31 0.329337 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942346D+02 MO Center= 1.7D-05, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378238 2 S s 85 1.378238 3 S s 49 -1.226935 2 S s 86 -1.226935 3 S s 47 -1.098514 2 S s 84 -1.098514 3 S s 51 0.832428 2 S s 88 0.832428 3 S s 5 0.611506 1 Pt s 50 0.610519 2 S s Vector 119 Occ=0.000000D+00 E= 1.942518D+02 MO Center= 1.8D-05, 2.6D-02, 2.5D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378391 2 S s 85 -1.378391 3 S s 49 -1.227785 2 S s 86 1.227785 3 S s 47 -1.098546 2 S s 84 1.098546 3 S s 51 0.827560 2 S s 88 -0.827561 3 S s 50 0.607884 2 S s 87 -0.607884 3 S s Vector 120 Occ=0.000000D+00 E= 2.982058D+02 MO Center= 1.6D-05, -7.7D-03, -7.4D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.689899 1 Pt s 2 -4.557550 1 Pt s 19 -3.883837 1 Pt dxx 22 -3.888042 1 Pt dyy 24 -3.888042 1 Pt dzz 3 -3.530620 1 Pt s 1 3.417342 1 Pt s 5 -0.514451 1 Pt s 6 -0.285724 1 Pt s 28 0.152588 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 10 7 9 5 6 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.931 0.930 0.989 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.991 0.997 0.998 0.929 0.928 0.993 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.986 0.997 0.988 0.995 0.996 0.995 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.996 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.997 0.997 0.937 0.960 0.918 0.948 0.953 0.983 0.999 0.997 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.995 0.998 0.997 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.995 0.999 0.995 0.966 0.968 1.000 0.999 0.943 0.969 0.975 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7597 (Exact = 3.7500) center of mass -------------- x = 0.00003133 y = 0.00105008 z = 0.00101054 moments of inertia (a.u.) ------------------ 0.370860810730 0.000155778981 0.000149913314 0.000155778981 1229.181048077092 -0.185293910289 0.000149913314 -0.185293910289 1229.195275099816 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000043 -0.000838 -0.000731 0.001612 1 0 1 0 0.016185 -0.722511 -0.556461 1.295156 1 0 0 1 0.015575 -0.695305 -0.535508 1.246389 2 2 0 0 -18.687316 -353.670418 -280.055077 615.038179 2 1 1 0 0.000009 0.000034 0.000013 -0.000038 2 1 0 1 0.000008 0.000033 0.000012 -0.000037 2 0 2 0 -32.669344 -19.147500 -13.601458 0.079614 2 0 1 1 0.003615 -0.038288 -0.034713 0.076616 2 0 0 2 -32.669622 -19.144560 -13.598793 0.073731 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000031 -0.014567 -0.014019 -0.000000 -0.000113 -0.000109 2 S -4.384022 0.048668 0.046836 0.000098 0.000057 0.000055 3 S 4.384089 0.048667 0.046835 -0.000098 0.000057 0.000055 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.05 | 0.77 | ---------------------------------------- | WALL | 0.05 | 0.84 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 6 -915.43299929 -3.1D-06 0.00011 0.00008 0.00394 0.00694 155.2 ok ok NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 156.4 Time prior to 1st pass: 156.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4329913357 -1.08D+03 5.56D-05 9.75D-05 157.5 5.85D-05 4.89D-06 d= 0,ls=0.0,diis 2 -915.4330010634 -9.73D-06 8.42D-06 1.65D-07 158.4 1.95D-05 2.77D-07 d= 0,ls=0.0,diis 3 -915.4330020916 -1.03D-06 5.23D-06 7.87D-08 159.3 9.51D-06 8.44D-08 d= 0,ls=0.0,diis 4 -915.4330022763 -1.85D-07 3.58D-06 1.18D-07 160.2 7.41D-06 1.41D-07 Total DFT energy = -915.433002276345 One electron energy = -1616.120164104953 Coulomb energy = 602.876740634339 Exchange-Corr. energy = -62.737154817395 Nuclear repulsion energy = 160.547576011664 Numeric. integr. density = 48.999999965668 Total iterative time = 3.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914953D+01 MO Center= 2.3D+00, 2.4D-02, 2.3D-02, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.652254 3 S s 84 0.409697 3 S s 48 -0.050014 2 S s 47 -0.031415 2 S s Vector 2 Occ=1.000000D+00 E=-8.914952D+01 MO Center= -2.3D+00, 2.4D-02, 2.3D-02, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.652254 2 S s 47 0.409697 2 S s 85 0.050015 3 S s 84 0.031415 3 S s Vector 3 Occ=1.000000D+00 E=-8.228881D+00 MO Center= 1.2D+00, 2.4D-02, 2.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.512809 3 S s 86 0.454909 3 S s 50 -0.289757 2 S s 85 -0.279239 3 S s 49 -0.257063 2 S s 48 0.157796 2 S s 84 -0.104177 3 S s 47 0.058870 2 S s Vector 4 Occ=1.000000D+00 E=-8.228880D+00 MO Center= -1.2D+00, 2.4D-02, 2.3D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.512857 2 S s 49 0.454915 2 S s 87 0.289841 3 S s 48 -0.279240 2 S s 86 0.257074 3 S s 85 -0.157798 3 S s 47 -0.104177 2 S s 84 -0.058870 3 S s Vector 5 Occ=1.000000D+00 E=-6.195897D+00 MO Center= 1.8D+00, 2.4D-02, 2.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.480138 3 S pz 94 0.462002 3 S py 92 -0.257125 3 S pz 91 0.247413 3 S py 58 0.170162 2 S pz 57 -0.163733 2 S py 55 0.091127 2 S pz 54 -0.087685 2 S py 102 -0.040340 3 S pz 101 0.038816 3 S py Vector 6 Occ=1.000000D+00 E=-6.195896D+00 MO Center= -1.8D+00, 2.4D-02, 2.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.480139 2 S pz 57 0.462005 2 S py 55 -0.257125 2 S pz 54 0.247414 2 S py 95 -0.170165 3 S pz 94 0.163741 3 S py 92 -0.091126 3 S pz 91 0.087685 3 S py 65 -0.040330 2 S pz 64 0.038807 2 S py Vector 7 Occ=1.000000D+00 E=-6.195893D+00 MO Center= 1.8D+00, 2.4D-02, 2.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.480407 3 S py 95 0.462261 3 S pz 91 0.257270 3 S py 92 0.247552 3 S pz 57 -0.168826 2 S py 58 -0.162448 2 S pz 54 -0.090412 2 S py 55 -0.086996 2 S pz 101 0.040362 3 S py 102 0.038838 3 S pz Vector 8 Occ=1.000000D+00 E=-6.195892D+00 MO Center= -1.8D+00, 2.4D-02, 2.3D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.480408 2 S py 58 0.462264 2 S pz 54 0.257269 2 S py 55 0.247553 2 S pz 94 0.168830 3 S py 95 0.162455 3 S pz 91 0.090411 3 S py 92 0.086997 3 S pz 64 0.040352 2 S py 65 0.038828 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182330D+00 MO Center= 2.2D-01, 2.4D-02, 2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.522898 3 S px 56 0.475450 2 S px 90 -0.279987 3 S px 53 0.254587 2 S px 100 -0.044428 3 S px 63 0.040455 2 S px Vector 10 Occ=1.000000D+00 E=-6.182322D+00 MO Center= -2.2D-01, 2.4D-02, 2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.523002 2 S px 93 0.475564 3 S px 53 0.279977 2 S px 90 0.254576 3 S px 63 0.043831 2 S px 100 0.039797 3 S px Vector 11 Occ=1.000000D+00 E=-4.201016D+00 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032318 1 Pt s 2 -0.902031 1 Pt s 4 0.308772 1 Pt s 1 0.305196 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451081D+00 MO Center= 1.7D-05, -3.8D-03, -3.7D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489613 1 Pt px 7 0.457788 1 Pt px 13 0.122868 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.430787D+00 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355329 1 Pt py 12 0.341956 1 Pt pz 8 0.331131 1 Pt py 9 0.318668 1 Pt pz 14 0.086137 1 Pt py 15 0.082895 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430733D+00 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355326 1 Pt pz 11 -0.341952 1 Pt py 9 0.331129 1 Pt pz 8 -0.318666 1 Pt py 15 0.086141 1 Pt pz 14 -0.082899 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767895D-01 MO Center= 8.9D-05, 2.1D-02, 2.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509711 2 S s 88 0.509729 3 S s 50 -0.256892 2 S s 87 -0.256901 3 S s 52 0.199984 2 S s 89 0.199990 3 S s 49 -0.156132 2 S s 86 -0.156137 3 S s 3 -0.119915 1 Pt s 25 0.091789 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.614047D-01 MO Center= -5.4D-05, 2.3D-02, 2.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530300 2 S s 88 -0.530283 3 S s 50 -0.265786 2 S s 87 0.265778 3 S s 52 0.198545 2 S s 89 -0.198538 3 S s 49 -0.161685 2 S s 86 0.161680 3 S s 48 0.075076 2 S s 85 -0.075074 3 S s Vector 17 Occ=1.000000D+00 E=-6.365594D-01 MO Center= 2.4D-05, 1.4D-02, 1.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.366864 1 Pt dxx 66 0.308522 2 S px 103 -0.308524 3 S px 25 0.243838 1 Pt dxx 3 -0.223529 1 Pt s 22 -0.197739 1 Pt dyy 24 -0.197744 1 Pt dzz 63 0.153513 2 S px 100 -0.153514 3 S px 51 -0.147471 2 S s Vector 18 Occ=1.000000D+00 E=-6.035708D-01 MO Center= 2.4D-05, 8.3D-03, 8.0D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.567288 1 Pt dxy 21 0.545936 1 Pt dxz 26 0.296123 1 Pt dxy 27 0.284977 1 Pt dxz 67 -0.220219 2 S py 104 0.220221 3 S py 68 -0.211930 2 S pz 105 0.211932 3 S pz 64 -0.106452 2 S py 101 0.106453 3 S py Vector 19 Occ=1.000000D+00 E=-6.035157D-01 MO Center= 2.8D-05, 9.2D-03, 8.9D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.567041 1 Pt dxz 20 0.545698 1 Pt dxy 27 -0.296043 1 Pt dxz 26 0.284901 1 Pt dxy 68 0.220677 2 S pz 105 -0.220679 3 S pz 67 -0.212371 2 S py 104 0.212373 3 S py 65 0.106674 2 S pz 102 -0.106675 3 S pz Vector 20 Occ=1.000000D+00 E=-5.576831D-01 MO Center= 1.2D-05, 2.8D-02, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.325247 2 S pz 105 -0.325247 3 S pz 67 0.313021 2 S py 104 0.313021 3 S py 65 -0.156776 2 S pz 102 -0.156776 3 S pz 64 0.150883 2 S py 101 0.150883 3 S py 71 -0.127302 2 S pz 108 -0.127302 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576528D-01 MO Center= 2.2D-05, 2.6D-02, 2.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325521 2 S py 104 0.325522 3 S py 68 0.313284 2 S pz 105 0.313285 3 S pz 64 0.156921 2 S py 101 0.156921 3 S py 65 0.151022 2 S pz 102 0.151022 3 S pz 70 0.127364 2 S py 107 0.127365 3 S py Vector 22 Occ=1.000000D+00 E=-5.412150D-01 MO Center= 2.5D-05, -9.4D-03, -9.0D-03, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.604916 1 Pt dyy 24 -0.604916 1 Pt dzz 28 0.297100 1 Pt dyy 30 -0.297100 1 Pt dzz 34 0.099821 1 Pt dyy 36 -0.099821 1 Pt dzz 23 -0.046410 1 Pt dyz Vector 23 Occ=1.000000D+00 E=-5.371949D-01 MO Center= 1.8D-05, 2.7D-02, 2.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.443562 2 S px 103 0.443562 3 S px 63 0.208848 2 S px 100 0.208848 3 S px 69 0.165158 2 S px 106 0.165157 3 S px 16 -0.156840 1 Pt px 10 0.149543 1 Pt px 56 -0.144254 2 S px 93 -0.144254 3 S px Vector 24 Occ=1.000000D+00 E=-4.933101D-01 MO Center= 4.3D-06, 1.1D-02, 1.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.655128 1 Pt dxz 20 0.630461 1 Pt dxy 27 -0.322617 1 Pt dxz 26 0.310470 1 Pt dxy 68 -0.249569 2 S pz 105 0.249567 3 S pz 67 0.240172 2 S py 104 -0.240170 3 S py 65 -0.122585 2 S pz 102 0.122583 3 S pz Vector 25 Occ=1.000000D+00 E=-4.932639D-01 MO Center= 2.4D-06, 3.9D-03, 3.7D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.654824 1 Pt dxy 21 0.630168 1 Pt dxz 26 0.322511 1 Pt dxy 27 0.310368 1 Pt dxz 67 0.248947 2 S py 104 -0.248942 3 S py 68 0.239574 2 S pz 105 -0.239569 3 S pz 64 0.122289 2 S py 101 -0.122287 3 S py Vector 26 Occ=1.000000D+00 E=-4.883499D-01 MO Center= 1.2D-05, -3.2D-03, -3.0D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500540 1 Pt s 19 -0.501443 1 Pt dxx 3 -0.392713 1 Pt s 25 -0.248609 1 Pt dxx 22 0.235249 1 Pt dyy 24 0.235291 1 Pt dzz 2 0.230619 1 Pt s 6 0.201109 1 Pt s 28 0.138406 1 Pt dyy 30 0.138427 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.153921D-01 MO Center= 1.9D-05, -5.1D-03, -4.9D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170548 1 Pt dyz 29 0.599515 1 Pt dyz 35 0.265404 1 Pt dyz 82 0.026676 2 S dyz 119 0.026676 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.244335D-01 MO Center= 1.9D-05, -2.5D-02, -2.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.130882 1 Pt s 5 0.699013 1 Pt s 3 -0.354978 1 Pt s 19 0.335514 1 Pt dxx 69 -0.333721 2 S px 106 0.333721 3 S px 66 -0.314863 2 S px 103 0.314863 3 S px 52 -0.240491 2 S s 89 -0.240491 3 S s Vector 29 Occ=0.000000D+00 E=-1.803642D-01 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743314 1 Pt pz 17 0.715242 1 Pt py 15 -0.231991 1 Pt pz 14 0.223230 1 Pt py 12 0.198322 1 Pt pz 11 -0.190832 1 Pt py 80 -0.117974 2 S dxz 117 0.117975 3 S dxz 71 0.113611 2 S pz 79 0.113519 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.802732D-01 MO Center= 1.8D-05, 3.7D-02, 3.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.742818 1 Pt py 18 0.714764 1 Pt pz 14 0.231496 1 Pt py 15 0.222753 1 Pt pz 11 -0.197981 1 Pt py 12 -0.190504 1 Pt pz 6 0.148323 1 Pt s 79 0.117447 2 S dxy 116 -0.117447 3 S dxy 70 -0.113737 2 S py Vector 31 Occ=0.000000D+00 E=-1.205729D-01 MO Center= 5.1D-05, -1.2D-03, -1.1D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.499039 2 S s 96 -1.499063 3 S s 16 0.528427 1 Pt px 69 0.309158 2 S px 106 0.309167 3 S px 51 -0.297806 2 S s 88 0.297808 3 S s 52 -0.265587 2 S s 89 0.265590 3 S s 50 0.099484 2 S s Vector 32 Occ=0.000000D+00 E=-1.116841D-01 MO Center= -1.5D-05, 1.6D-02, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.483997 2 S s 96 1.483977 3 S s 31 -0.737031 1 Pt dxx 4 -0.645576 1 Pt s 34 -0.486395 1 Pt dyy 36 -0.486393 1 Pt dzz 69 0.482505 2 S px 106 -0.482501 3 S px 6 -0.403072 1 Pt s 3 0.398673 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.090919D-02 MO Center= 7.7D-05, -9.4D-03, -9.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.817880 2 S py 98 0.817891 3 S py 62 0.787844 2 S pz 99 0.787855 3 S pz 17 -0.595921 1 Pt py 18 -0.574035 1 Pt pz 6 -0.280451 1 Pt s 70 -0.199760 2 S py 107 -0.199764 3 S py 71 -0.192424 2 S pz Vector 34 Occ=0.000000D+00 E=-7.087278D-02 MO Center= 6.5D-05, 3.6D-02, 3.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.822092 2 S pz 99 -0.822105 3 S pz 61 0.791894 2 S py 98 0.791907 3 S py 18 0.597519 1 Pt pz 17 -0.575572 1 Pt py 71 0.201192 2 S pz 108 0.201195 3 S pz 70 -0.193801 2 S py 107 -0.193804 3 S py Vector 35 Occ=0.000000D+00 E=-6.434747D-02 MO Center= 1.8D-05, 9.0D-02, 8.6D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.408393 1 Pt s 60 -1.381339 2 S px 97 1.381347 3 S px 59 -0.436278 2 S s 96 -0.436283 3 S s 69 0.402518 2 S px 106 -0.402519 3 S px 52 0.316284 2 S s 89 0.316288 3 S s 66 0.152391 2 S px Vector 36 Occ=0.000000D+00 E=-6.237216D-02 MO Center= 5.3D-06, 3.7D-02, 3.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.791550 2 S py 98 -0.791543 3 S py 62 0.763351 2 S pz 99 -0.763345 3 S pz 70 -0.226026 2 S py 107 0.226024 3 S py 71 -0.217975 2 S pz 108 0.217973 3 S pz 67 -0.113963 2 S py 104 0.113963 3 S py Vector 37 Occ=0.000000D+00 E=-6.235047D-02 MO Center= -3.0D-05, 2.4D-02, 2.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.792095 2 S pz 99 0.792080 3 S pz 61 0.763873 2 S py 98 -0.763859 3 S py 71 0.226602 2 S pz 108 -0.226598 3 S pz 70 -0.218527 2 S py 107 0.218523 3 S py 68 0.114085 2 S pz 105 -0.114084 3 S pz Vector 38 Occ=0.000000D+00 E=-5.349240D-02 MO Center= -3.2D-05, 5.3D-02, 5.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983991 2 S s 96 -1.983978 3 S s 16 1.821457 1 Pt px 60 1.739292 2 S px 97 1.739270 3 S px 52 0.224292 2 S s 89 -0.224299 3 S s 78 -0.204166 2 S dxx 115 0.204166 3 S dxx 69 0.189750 2 S px Vector 39 Occ=0.000000D+00 E= 2.349455D-02 MO Center= 1.4D-05, -6.1D-02, -5.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.651171 1 Pt px 59 4.225900 2 S s 96 -4.225888 3 S s 69 1.721849 2 S px 106 1.721842 3 S px 52 1.413216 2 S s 89 -1.413201 3 S s 60 0.667258 2 S px 97 0.667257 3 S px 78 -0.256002 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.091324D-02 MO Center= 2.1D-05, 4.1D-03, 4.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.790889 1 Pt dyy 36 -0.790889 1 Pt dzz 81 0.274439 2 S dyy 83 -0.274439 2 S dzz 118 0.274440 3 S dyy 120 -0.274440 3 S dzz 28 -0.262924 1 Pt dyy 30 0.262924 1 Pt dzz 22 -0.206249 1 Pt dyy 24 0.206249 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.744285D-02 MO Center= 2.2D-05, 4.9D-03, 4.7D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543572 1 Pt dyz 82 0.575285 2 S dyz 119 0.575289 3 S dyz 29 -0.557462 1 Pt dyz 23 -0.437718 1 Pt dyz 76 0.137002 2 S dyz 113 0.137003 3 S dyz 34 0.035051 1 Pt dyy 6 -0.034686 1 Pt s Vector 42 Occ=0.000000D+00 E= 4.683680D-02 MO Center= 1.2D-05, -4.1D-02, -3.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.418361 1 Pt s 59 -5.952973 2 S s 96 -5.952929 3 S s 4 -3.389070 1 Pt s 60 -3.189129 2 S px 97 3.189118 3 S px 34 -3.050152 1 Pt dyy 36 -3.050258 1 Pt dzz 31 -2.707082 1 Pt dxx 25 -1.723030 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.886799D-02 MO Center= 2.2D-05, 9.2D-03, 8.8D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347366 1 Pt dxz 32 1.296635 1 Pt dxy 71 -0.478285 2 S pz 108 0.478285 3 S pz 70 0.460276 2 S py 107 -0.460277 3 S py 27 0.397131 1 Pt dxz 80 0.392076 2 S dxz 117 0.392079 3 S dxz 26 -0.382179 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.910385D-02 MO Center= 2.6D-05, 3.9D-02, 3.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.346590 1 Pt dxy 33 1.295888 1 Pt dxz 16 0.628254 1 Pt px 70 0.476641 2 S py 107 -0.476641 3 S py 71 0.458695 2 S pz 108 -0.458694 3 S pz 59 0.408523 2 S s 96 -0.409049 3 S s 26 -0.396006 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.137324D-01 MO Center= 2.7D-05, 2.5D-02, 2.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.543201 2 S dyy 83 -0.543201 2 S dzz 118 -0.543204 3 S dyy 120 0.543203 3 S dzz 75 0.124788 2 S dyy 77 -0.124788 2 S dzz 112 -0.124788 3 S dyy 114 0.124788 3 S dzz 40 -0.064602 1 Pt fxyy 42 0.064602 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.137993D-01 MO Center= 2.5D-05, 2.5D-02, 2.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.086480 2 S dyz 119 -1.086485 3 S dyz 76 0.249610 2 S dyz 113 -0.249611 3 S dyz 41 -0.124933 1 Pt fxyz 79 0.025365 2 S dxy 116 0.025369 3 S dxy Vector 47 Occ=0.000000D+00 E= 1.142423D-01 MO Center= 6.7D-05, 2.2D-02, 2.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.392115 1 Pt s 52 -3.278756 2 S s 89 -3.278775 3 S s 69 -2.616629 2 S px 106 2.616652 3 S px 60 1.989283 2 S px 97 -1.989335 3 S px 6 -1.525953 1 Pt s 4 -1.462771 1 Pt s 31 1.429624 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271558D-01 MO Center= -3.2D-05, 1.6D-02, 1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.678213 2 S s 96 -2.678192 3 S s 16 2.424153 1 Pt px 60 2.327388 2 S px 97 2.327349 3 S px 69 -1.163650 2 S px 106 -1.163599 3 S px 52 -0.815617 2 S s 89 0.815548 3 S s 13 -0.775531 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.314959D-01 MO Center= 3.3D-05, 2.4D-02, 2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.272444 2 S pz 108 -1.272454 3 S pz 70 1.219318 2 S py 107 1.219328 3 S py 62 0.867974 2 S pz 99 0.867983 3 S pz 61 -0.831728 2 S py 98 -0.831736 3 S py 68 0.424814 2 S pz 105 0.424817 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315068D-01 MO Center= 3.2D-05, 8.0D-02, 7.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.269278 2 S py 107 1.269287 3 S py 71 1.216260 2 S pz 108 1.216268 3 S pz 61 -0.867628 2 S py 98 -0.867635 3 S py 62 -0.831394 2 S pz 99 -0.831401 3 S pz 67 -0.423519 2 S py 104 -0.423522 3 S py Vector 51 Occ=0.000000D+00 E= 1.572269D-01 MO Center= 9.5D-07, 2.4D-02, 2.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.458987 2 S pz 108 1.458981 3 S pz 70 1.401818 2 S py 107 -1.401812 3 S py 62 1.151862 2 S pz 99 -1.151855 3 S pz 61 -1.106729 2 S py 98 1.106722 3 S py 68 0.459599 2 S pz 105 -0.459596 3 S pz Vector 52 Occ=0.000000D+00 E= 1.572662D-01 MO Center= -8.8D-06, 4.0D-02, 3.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.458148 2 S py 107 -1.458136 3 S py 71 1.401009 2 S pz 108 -1.400998 3 S pz 61 -1.150760 2 S py 98 1.150755 3 S py 62 -1.105666 2 S pz 99 1.105662 3 S pz 67 -0.459282 2 S py 104 0.459276 3 S py Vector 53 Occ=0.000000D+00 E= 1.648966D-01 MO Center= 6.6D-05, 4.4D-02, 4.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.338188 1 Pt s 4 -3.872740 1 Pt s 31 -3.209767 1 Pt dxx 28 -1.853748 1 Pt dyy 30 -1.853191 1 Pt dzz 34 -1.805167 1 Pt dyy 36 -1.806922 1 Pt dzz 69 1.695632 2 S px 106 -1.695662 3 S px 25 -1.679159 1 Pt dxx Vector 54 Occ=0.000000D+00 E= 1.692106D-01 MO Center= 1.4D-05, -5.2D-02, -5.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.752344 1 Pt pz 17 0.724019 1 Pt py 80 0.665492 2 S dxz 117 -0.665491 3 S dxz 79 -0.640437 2 S dxy 116 0.640436 3 S dxy 15 0.451544 1 Pt pz 14 -0.434544 1 Pt py 71 0.379595 2 S pz 108 0.379584 3 S pz Vector 55 Occ=0.000000D+00 E= 1.698632D-01 MO Center= 5.9D-06, -5.1D-02, -4.9D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.351381 1 Pt s 4 -1.474591 1 Pt s 31 -1.030960 1 Pt dxx 6 0.812019 1 Pt s 52 -0.769508 2 S s 89 -0.769488 3 S s 34 -0.750094 1 Pt dyy 36 -0.742470 1 Pt dzz 17 0.703350 1 Pt py 28 -0.700224 1 Pt dyy Vector 56 Occ=0.000000D+00 E= 1.760698D-01 MO Center= 3.6D-06, 8.7D-02, 8.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.637519 1 Pt dyy 36 -0.637524 1 Pt dzz 81 -0.461282 2 S dyy 83 0.461284 2 S dzz 118 -0.461278 3 S dyy 120 0.461280 3 S dzz 18 -0.186807 1 Pt pz 17 0.179784 1 Pt py 28 -0.176211 1 Pt dyy 30 0.176207 1 Pt dzz Vector 57 Occ=0.000000D+00 E= 1.787175D-01 MO Center= 3.0D-06, 6.9D-02, 6.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.338095 1 Pt dyz 82 -0.920424 2 S dyz 119 -0.920416 3 S dyz 29 -0.395642 1 Pt dyz 23 -0.269093 1 Pt dyz 76 -0.217825 2 S dyz 113 -0.217824 3 S dyz 17 0.137508 1 Pt py 18 0.132338 1 Pt pz 5 0.130653 1 Pt s Vector 58 Occ=0.000000D+00 E= 1.828802D-01 MO Center= -8.6D-06, 4.7D-02, 4.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.502520 1 Pt px 59 1.998481 2 S s 96 -1.998461 3 S s 69 1.951571 2 S px 106 1.951550 3 S px 52 -0.880041 2 S s 89 0.880041 3 S s 78 0.558896 2 S dxx 115 -0.558890 3 S dxx 66 -0.531410 2 S px Vector 59 Occ=0.000000D+00 E= 3.470978D-01 MO Center= 1.3D-04, -6.4D-02, -6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.940328 1 Pt px 52 7.739610 2 S s 89 -7.740200 3 S s 59 3.601035 2 S s 96 -3.600126 3 S s 69 2.804052 2 S px 106 2.804221 3 S px 51 -2.079319 2 S s 88 2.079509 3 S s 81 -1.306654 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.491341D-01 MO Center= -9.7D-05, -2.9D-02, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.679085 1 Pt s 5 9.110949 1 Pt s 4 -8.124943 1 Pt s 34 -6.225963 1 Pt dyy 36 -6.225995 1 Pt dzz 59 -5.404231 2 S s 96 -5.404855 3 S s 31 -5.039844 1 Pt dxx 25 -3.896924 1 Pt dxx 52 3.711677 2 S s Vector 61 Occ=0.000000D+00 E= 3.763234D-01 MO Center= 2.2D-05, 4.1D-04, 4.0D-04, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.020055 1 Pt pz 14 1.944001 1 Pt py 12 0.843161 1 Pt pz 11 -0.811417 1 Pt py 18 0.733425 1 Pt pz 17 -0.705812 1 Pt py 62 -0.473510 2 S pz 99 -0.473516 3 S pz 39 0.461161 1 Pt fxxz 61 0.455683 2 S py Vector 62 Occ=0.000000D+00 E= 3.766332D-01 MO Center= 1.6D-05, -3.8D-02, -3.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.556623 1 Pt s 14 -1.993122 1 Pt py 15 -1.918082 1 Pt pz 5 1.817082 1 Pt s 4 -1.435928 1 Pt s 34 -1.040147 1 Pt dyy 36 -1.040028 1 Pt dzz 59 -0.867816 2 S s 96 -0.867677 3 S s 11 0.831825 1 Pt py Vector 63 Occ=0.000000D+00 E= 4.013711D-01 MO Center= 9.4D-06, 4.5D-03, 4.3D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.153427 1 Pt dxz 32 2.072332 1 Pt dxy 71 -0.946538 2 S pz 108 0.946532 3 S pz 70 0.910893 2 S py 107 -0.910887 3 S py 80 -0.812820 2 S dxz 117 -0.812816 3 S dxz 79 0.782210 2 S dxy 116 0.782206 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.020374D-01 MO Center= 1.4D-05, 5.4D-02, 5.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.155840 1 Pt dxy 33 2.074653 1 Pt dxz 16 1.084695 1 Pt px 70 0.938215 2 S py 107 -0.938210 3 S py 71 0.902883 2 S pz 108 -0.902878 3 S pz 52 0.856754 2 S s 89 -0.857116 3 S s 79 0.808964 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.204850D-01 MO Center= 1.7D-05, 4.1D-02, 4.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.913296 1 Pt s 4 -3.750701 1 Pt s 6 2.966819 1 Pt s 31 -2.964377 1 Pt dxx 28 -1.703362 1 Pt dyy 30 -1.703357 1 Pt dzz 34 -1.426977 1 Pt dyy 36 -1.427008 1 Pt dzz 25 -1.256423 1 Pt dxx 69 -0.809930 2 S px Vector 66 Occ=0.000000D+00 E= 5.446716D-01 MO Center= 2.5D-05, -8.1D-03, -7.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.941945 2 S s 89 -8.941938 3 S s 31 8.633641 1 Pt dxx 6 -3.797342 1 Pt s 69 -3.258002 2 S px 106 3.258005 3 S px 5 3.042627 1 Pt s 60 1.632723 2 S px 97 -1.632730 3 S px 51 1.588538 2 S s Vector 67 Occ=0.000000D+00 E= 7.123773D-01 MO Center= 1.2D-05, 1.8D-03, 1.7D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.544263 1 Pt px 52 3.079460 2 S s 89 -3.079435 3 S s 69 1.581572 2 S px 106 1.581562 3 S px 10 -1.348754 1 Pt px 16 1.163760 1 Pt px 51 -1.042891 2 S s 88 1.042888 3 S s 37 -0.833228 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.240085D-01 MO Center= 1.6D-05, -4.6D-03, -4.4D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.848712 1 Pt s 4 -23.262720 1 Pt s 6 14.527922 1 Pt s 25 -12.282822 1 Pt dxx 28 -11.906873 1 Pt dyy 30 -11.906871 1 Pt dzz 31 -9.323970 1 Pt dxx 34 -8.285627 1 Pt dyy 36 -8.285632 1 Pt dzz 3 4.516229 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107373D+00 MO Center= 1.7D-05, -3.7D-03, -3.5D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442887 1 Pt dyy 30 -1.442888 1 Pt dzz 22 -0.948783 1 Pt dyy 24 0.948783 1 Pt dzz 34 -0.689792 1 Pt dyy 36 0.689792 1 Pt dzz 29 -0.110701 1 Pt dyz 23 0.072792 1 Pt dyz 35 0.052922 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.126983D+00 MO Center= 1.6D-05, -3.7D-03, -3.5D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873498 1 Pt dyz 23 -1.914589 1 Pt dyz 35 -1.364435 1 Pt dyz 28 0.058314 1 Pt dyy 30 -0.051916 1 Pt dzz 22 -0.037126 1 Pt dyy 24 0.036320 1 Pt dzz 82 0.034412 2 S dyz 119 0.034412 3 S dyz 36 0.028652 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.130073D+00 MO Center= 3.5D-05, -1.1D-02, -1.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.932133 2 S s 89 -5.932207 3 S s 16 3.657107 1 Pt px 81 -1.880540 2 S dyy 83 -1.880539 2 S dzz 118 1.880567 3 S dyy 120 1.880565 3 S dzz 78 -1.720777 2 S dxx 115 1.720800 3 S dxx 69 1.277645 2 S px Vector 72 Occ=0.000000D+00 E= 1.143954D+00 MO Center= 2.2D-05, 5.4D-03, 5.2D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.122444 1 Pt dxz 26 2.042533 1 Pt dxy 21 1.332508 1 Pt dxz 33 1.310421 1 Pt dxz 20 -1.282339 1 Pt dxy 32 -1.261084 1 Pt dxy 68 0.254286 2 S pz 105 -0.254291 3 S pz 67 -0.244712 2 S py 104 0.244717 3 S py Vector 73 Occ=0.000000D+00 E= 1.144461D+00 MO Center= 1.8D-05, 3.2D-02, 3.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.095570 1 Pt dxy 27 2.016672 1 Pt dxz 20 -1.313601 1 Pt dxy 32 -1.302387 1 Pt dxy 21 -1.264143 1 Pt dxz 33 -1.253352 1 Pt dxz 52 -0.932383 2 S s 89 0.932330 3 S s 16 -0.723828 1 Pt px 59 -0.268837 2 S s Vector 74 Occ=0.000000D+00 E= 1.165280D+00 MO Center= 9.0D-06, 3.0D-02, 2.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.521689 1 Pt fxxy 39 1.464412 1 Pt fxxz 5 -0.954946 1 Pt s 6 -0.781962 1 Pt s 4 0.700463 1 Pt s 52 -0.643657 2 S s 89 -0.643476 3 S s 31 0.472030 1 Pt dxx 43 -0.406290 1 Pt fyyy 46 -0.404744 1 Pt fzzz Vector 75 Occ=0.000000D+00 E= 1.165384D+00 MO Center= 9.9D-06, 4.1D-03, 3.9D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.525758 1 Pt fxxz 38 1.468328 1 Pt fxxy 43 -0.406582 1 Pt fyyy 46 0.408117 1 Pt fzzz 68 -0.404206 2 S pz 105 -0.404203 3 S pz 65 0.387205 2 S pz 67 0.388992 2 S py 102 0.387202 3 S pz 104 0.388989 3 S py Vector 76 Occ=0.000000D+00 E= 1.173634D+00 MO Center= 1.7D-05, -1.2D-02, -1.2D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.924757 1 Pt fxyy 42 -1.924757 1 Pt fxzz 41 -0.147671 1 Pt fxyz 27 0.088639 1 Pt dxz 26 -0.085307 1 Pt dxy 33 -0.069009 1 Pt dxz 32 0.066414 1 Pt dxy 75 0.058522 2 S dyy 77 -0.058522 2 S dzz 112 -0.058523 3 S dyy Vector 77 Occ=0.000000D+00 E= 1.192302D+00 MO Center= 1.6D-05, -9.2D-03, -8.9D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.850044 1 Pt fxyz 76 0.120145 2 S dyz 113 -0.120145 3 S dyz 42 -0.074990 1 Pt fxzz 40 0.072701 1 Pt fxyy 26 -0.062197 1 Pt dxy 27 -0.059858 1 Pt dxz 32 0.052306 1 Pt dxy 33 0.050339 1 Pt dxz 20 0.036212 1 Pt dxy Vector 78 Occ=0.000000D+00 E= 1.207313D+00 MO Center= 2.4D-05, 1.0D-02, 1.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.437811 1 Pt s 6 2.331225 1 Pt s 44 1.743546 1 Pt fyyz 4 -1.723904 1 Pt s 45 1.557703 1 Pt fyzz 52 1.355845 2 S s 89 1.356030 3 S s 25 -0.950165 1 Pt dxx 31 -0.862247 1 Pt dxx 34 -0.848220 1 Pt dyy Vector 79 Occ=0.000000D+00 E= 1.207410D+00 MO Center= 1.6D-05, -3.8D-03, -3.7D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778126 1 Pt fyzz 44 -1.589341 1 Pt fyyz 43 -0.550106 1 Pt fyyy 46 0.485510 1 Pt fzzz 39 0.258223 1 Pt fxxz 38 -0.248493 1 Pt fxxy 68 0.080867 2 S pz 105 0.080867 3 S pz 67 -0.077820 2 S py 104 -0.077819 3 S py Vector 80 Occ=0.000000D+00 E= 1.210283D+00 MO Center= -4.3D-06, -3.5D-02, -3.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.288116 1 Pt s 6 11.892767 1 Pt s 4 -8.673451 1 Pt s 52 6.743354 2 S s 89 6.743254 3 S s 25 -4.848515 1 Pt dxx 34 -4.304873 1 Pt dyy 36 -4.304936 1 Pt dzz 31 -4.247052 1 Pt dxx 28 -3.824554 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320476D+00 MO Center= 2.5D-05, 2.2D-02, 2.2D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712325 2 S s 89 -5.712356 3 S s 16 2.009828 1 Pt px 78 -1.911010 2 S dxx 115 1.911017 3 S dxx 81 -1.897458 2 S dyy 83 -1.897455 2 S dzz 118 1.897465 3 S dyy 120 1.897462 3 S dzz 50 -0.771854 2 S s Vector 82 Occ=0.000000D+00 E= 1.416071D+00 MO Center= 8.5D-05, 2.3D-02, 2.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993357 2 S pz 105 0.993387 3 S pz 67 0.955988 2 S py 104 -0.956017 3 S py 65 0.881153 2 S pz 102 -0.881180 3 S pz 64 -0.848005 2 S py 101 0.848030 3 S py 71 0.842028 2 S pz 108 -0.842049 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416154D+00 MO Center= 8.6D-05, 2.0D-02, 1.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993056 2 S py 104 -0.993087 3 S py 68 0.955698 2 S pz 105 -0.955727 3 S pz 64 -0.880847 2 S py 101 0.880874 3 S py 65 -0.847710 2 S pz 102 0.847736 3 S pz 70 -0.841671 2 S py 107 0.841692 3 S py Vector 84 Occ=0.000000D+00 E= 1.436116D+00 MO Center= -5.2D-05, 2.4D-02, 2.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.924489 2 S py 104 -0.924456 3 S py 68 -0.889794 2 S pz 105 -0.889762 3 S pz 38 0.845938 1 Pt fxxy 64 0.818499 2 S py 101 0.818470 3 S py 39 0.814191 1 Pt fxxz 65 0.787782 2 S pz 102 0.787754 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436203D+00 MO Center= -5.0D-05, 2.0D-02, 1.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924168 2 S pz 105 0.924135 3 S pz 67 -0.889485 2 S py 104 -0.889454 3 S py 39 -0.847055 1 Pt fxxz 38 0.815266 1 Pt fxxy 65 -0.818215 2 S pz 102 -0.818186 3 S pz 64 0.787509 2 S py 101 0.787481 3 S py Vector 86 Occ=0.000000D+00 E= 1.529538D+00 MO Center= 1.2D-05, 2.1D-03, 2.0D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.538732 1 Pt s 4 -11.400096 1 Pt s 31 -8.083585 1 Pt dxx 6 7.853516 1 Pt s 52 6.824341 2 S s 89 6.824318 3 S s 28 -6.379483 1 Pt dyy 30 -6.379487 1 Pt dzz 25 -3.881371 1 Pt dxx 34 -3.630691 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.725005D+00 MO Center= 3.9D-05, 1.6D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.000367 2 S s 89 -3.000392 3 S s 16 1.465645 1 Pt px 69 1.414189 2 S px 106 1.414203 3 S px 66 -1.278560 2 S px 103 -1.278576 3 S px 81 -1.023145 2 S dyy 83 -1.023161 2 S dzz 118 1.023154 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807458D+00 MO Center= -3.9D-06, 1.9D-02, 1.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.620363 1 Pt s 4 -5.460750 1 Pt s 28 -3.693297 1 Pt dyy 30 -3.693322 1 Pt dzz 6 3.042609 1 Pt s 34 -1.901537 1 Pt dyy 36 -1.901536 1 Pt dzz 31 -1.818437 1 Pt dxx 25 -1.693637 1 Pt dxx 52 1.540589 2 S s Vector 89 Occ=0.000000D+00 E= 1.817085D+00 MO Center= 1.4D-04, 2.4D-02, 2.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674318 2 S dyy 77 -0.674318 2 S dzz 112 -0.674354 3 S dyy 114 0.674354 3 S dzz 81 -0.423325 2 S dyy 83 0.423325 2 S dzz 118 0.423349 3 S dyy 120 -0.423349 3 S dzz 40 -0.193598 1 Pt fxyy 42 0.193598 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817194D+00 MO Center= 1.4D-04, 2.4D-02, 2.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.348360 2 S dyz 113 -1.348433 3 S dyz 82 -0.846599 2 S dyz 119 0.846646 3 S dyz 41 -0.396745 1 Pt fxyz 77 -0.026124 2 S dzz 114 0.026125 3 S dzz 75 0.025585 2 S dyy 112 -0.025586 3 S dyy Vector 91 Occ=0.000000D+00 E= 1.829755D+00 MO Center= -1.1D-04, 2.3D-02, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677421 2 S dyy 77 -0.677421 2 S dzz 112 0.677385 3 S dyy 114 -0.677385 3 S dzz 81 -0.436342 2 S dyy 83 0.436342 2 S dzz 118 -0.436320 3 S dyy 120 0.436320 3 S dzz 34 0.121586 1 Pt dyy 36 -0.121587 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829759D+00 MO Center= -1.1D-04, 2.3D-02, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354829 2 S dyz 113 1.354757 3 S dyz 82 -0.872702 2 S dyz 119 -0.872656 3 S dyz 35 0.243783 1 Pt dyz 29 -0.120208 1 Pt dyz 23 0.040348 1 Pt dyz 75 0.025811 2 S dyy 77 -0.025768 2 S dzz 112 0.025810 3 S dyy Vector 93 Occ=0.000000D+00 E= 1.933537D+00 MO Center= 4.6D-05, 2.1D-02, 2.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941746 2 S dxz 111 0.941758 3 S dxz 73 0.906283 2 S dxy 110 -0.906296 3 S dxy 39 -0.781928 1 Pt fxxz 38 0.752484 1 Pt fxxy 80 0.675427 2 S dxz 117 -0.675438 3 S dxz 79 -0.649993 2 S dxy 116 0.650003 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.934022D+00 MO Center= 4.5D-05, 2.1D-02, 2.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.940640 2 S dxy 110 -0.940653 3 S dxy 74 0.905219 2 S dxz 111 -0.905231 3 S dxz 38 0.779294 1 Pt fxxy 39 0.749949 1 Pt fxxz 79 -0.675361 2 S dxy 116 0.675371 3 S dxy 80 -0.649930 2 S dxz 117 0.649940 3 S dxz Vector 95 Occ=0.000000D+00 E= 1.998514D+00 MO Center= -1.1D-05, 2.3D-02, 2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990789 2 S dxz 111 -0.990777 3 S dxz 73 0.953477 2 S dxy 110 0.953465 3 S dxy 80 0.828831 2 S dxz 117 0.828822 3 S dxz 79 -0.797619 2 S dxy 116 -0.797610 3 S dxy 33 0.627903 1 Pt dxz 32 -0.604257 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998615D+00 MO Center= -1.0D-05, 2.2D-02, 2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990433 2 S dxy 110 0.990421 3 S dxy 74 0.953135 2 S dxz 111 0.953123 3 S dxz 79 -0.828667 2 S dxy 116 -0.828658 3 S dxy 80 -0.797460 2 S dxz 117 -0.797452 3 S dxz 32 -0.629711 1 Pt dxy 33 -0.605997 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190396D+00 MO Center= 1.6D-05, -2.9D-03, -2.7D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.275509 1 Pt pz 14 3.153408 1 Pt py 44 1.985390 1 Pt fyyz 46 1.970420 1 Pt fzzz 45 -1.913176 1 Pt fyzz 43 -1.896371 1 Pt fyyy 39 1.771414 1 Pt fxxz 38 -1.705382 1 Pt fxxy 12 0.663520 1 Pt pz 11 -0.638786 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190442D+00 MO Center= 1.9D-05, -6.6D-03, -6.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.273237 1 Pt py 15 3.151223 1 Pt pz 45 -1.983743 1 Pt fyzz 43 -1.968936 1 Pt fyyy 44 -1.911572 1 Pt fyyz 46 -1.894949 1 Pt fzzz 38 -1.771899 1 Pt fxxy 39 -1.705848 1 Pt fxxz 11 -0.662971 1 Pt py 12 -0.638258 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203788D+00 MO Center= 2.0D-05, 1.9D-02, 1.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926738 1 Pt px 13 1.421391 1 Pt px 52 1.327329 2 S s 89 -1.327339 3 S s 59 1.050803 2 S s 96 -1.050796 3 S s 51 -0.801397 2 S s 78 0.798389 2 S dxx 88 0.801397 3 S s 115 -0.798387 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352342D+00 MO Center= 1.0D-05, 9.0D-03, 8.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.508035 1 Pt s 4 -4.562573 1 Pt s 28 -3.363052 1 Pt dyy 30 -3.363076 1 Pt dzz 52 -2.478386 2 S s 89 -2.478379 3 S s 6 1.734740 1 Pt s 66 -1.726687 2 S px 103 1.726678 3 S px 34 -1.486810 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506774D+00 MO Center= 2.2D-05, -2.1D-03, -2.0D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.131929 1 Pt px 40 -3.986044 1 Pt fxyy 42 -3.986088 1 Pt fxzz 37 -2.960584 1 Pt fxxx 10 -1.800019 1 Pt px 16 -0.813222 1 Pt px 66 0.661873 2 S px 103 0.661880 3 S px 78 0.646705 2 S dxx 115 -0.646713 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547421D+00 MO Center= 1.2D-05, 3.3D-03, 3.2D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.890194 1 Pt s 25 -6.322358 1 Pt dxx 28 -5.565762 1 Pt dyy 30 -5.565752 1 Pt dzz 3 -4.510328 1 Pt s 31 -3.300408 1 Pt dxx 6 2.206012 1 Pt s 34 -2.177801 1 Pt dyy 36 -2.177802 1 Pt dzz 52 1.195195 2 S s Vector 103 Occ=0.000000D+00 E= 3.569581D+00 MO Center= 9.9D-05, 2.3D-02, 2.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.023911 1 Pt s 6 5.957562 1 Pt s 51 5.529666 2 S s 88 5.529857 3 S s 52 5.317897 2 S s 89 5.318098 3 S s 4 -4.491065 1 Pt s 28 -2.746626 1 Pt dyy 30 -2.746630 1 Pt dzz 31 -2.623324 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585490D+00 MO Center= -6.4D-05, 2.2D-02, 2.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.763025 2 S s 89 -5.762834 3 S s 51 5.409766 2 S s 88 -5.409571 3 S s 81 -2.603485 2 S dyy 83 -2.603478 2 S dzz 118 2.603397 3 S dyy 120 2.603391 3 S dzz 78 -2.492005 2 S dxx 115 2.491915 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196128D+01 MO Center= 1.2D-04, 2.4D-02, 2.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646806 2 S s 88 3.646962 3 S s 5 2.667226 1 Pt s 6 2.471762 1 Pt s 52 2.410279 2 S s 89 2.410388 3 S s 49 -2.251663 2 S s 86 -2.251759 3 S s 4 -1.858483 1 Pt s 72 -1.687810 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197904D+01 MO Center= -8.2D-05, 2.3D-02, 2.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627297 2 S s 88 -3.627142 3 S s 52 2.583662 2 S s 89 -2.583557 3 S s 49 -2.252821 2 S s 86 2.252725 3 S s 72 -1.708254 2 S dxx 109 1.708182 3 S dxx 75 -1.698912 2 S dyy 77 -1.698913 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314680D+01 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.032676 1 Pt s 3 -13.985604 1 Pt s 19 -11.333213 1 Pt dxx 22 -11.375546 1 Pt dyy 24 -11.375547 1 Pt dzz 2 -6.332352 1 Pt s 1 2.405059 1 Pt s 5 1.784061 1 Pt s 25 -0.840726 1 Pt dxx 6 -0.809675 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698266D+01 MO Center= 2.1D-04, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700423 2 S pz 95 -0.700483 3 S pz 57 0.674049 2 S py 94 0.674106 3 S py 55 0.617154 2 S pz 92 0.617206 3 S pz 54 -0.593915 2 S py 91 -0.593965 3 S py 65 0.478982 2 S pz 102 0.479022 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698269D+01 MO Center= 2.2D-04, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700237 2 S py 94 0.700297 3 S py 58 0.673869 2 S pz 95 0.673927 3 S pz 54 -0.616989 2 S py 91 -0.617041 3 S py 55 -0.593756 2 S pz 92 -0.593807 3 S pz 64 -0.478858 2 S py 101 -0.478900 3 S py Vector 110 Occ=0.000000D+00 E= 1.699206D+01 MO Center= -1.8D-04, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701024 2 S pz 95 0.700965 3 S pz 57 0.674637 2 S py 94 -0.674580 3 S py 55 0.617267 2 S pz 92 -0.617214 3 S pz 54 -0.594032 2 S py 91 0.593982 3 S py 65 0.481330 2 S pz 102 -0.481289 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699211D+01 MO Center= -1.8D-04, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700962 2 S py 94 -0.700902 3 S py 58 0.674577 2 S pz 95 -0.674519 3 S pz 54 -0.617210 2 S py 91 0.617157 3 S py 55 -0.593978 2 S pz 92 0.593927 3 S pz 64 -0.481296 2 S py 101 0.481255 3 S py Vector 112 Occ=0.000000D+00 E= 1.714321D+01 MO Center= 3.0D-05, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984300 2 S px 93 0.984306 3 S px 53 -0.857860 2 S px 90 -0.857864 3 S px 63 -0.721223 2 S px 100 -0.721228 3 S px 66 0.504562 2 S px 103 0.504565 3 S px 13 0.395482 1 Pt px 69 -0.274562 2 S px Vector 113 Occ=0.000000D+00 E= 1.735434D+01 MO Center= 4.5D-06, 2.3D-02, 2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.001436 2 S px 93 -1.001431 3 S px 31 -0.909233 1 Pt dxx 52 0.873601 2 S s 89 0.873600 3 S s 53 -0.859656 2 S px 90 0.859651 3 S px 63 -0.805702 2 S px 100 0.805698 3 S px 66 0.770435 2 S px Vector 114 Occ=0.000000D+00 E= 4.932320D+01 MO Center= 1.7D-05, -3.8D-03, -3.7D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100977 1 Pt pz 11 2.984498 1 Pt py 9 2.351678 1 Pt pz 8 -2.263345 1 Pt py 44 2.014925 1 Pt fyyz 46 2.014929 1 Pt fzzz 39 2.001302 1 Pt fxxz 43 -1.939245 1 Pt fyyy 45 -1.939240 1 Pt fyzz 38 -1.926129 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932409D+01 MO Center= 1.7D-05, -3.7D-03, -3.6D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100852 1 Pt py 12 2.984379 1 Pt pz 8 -2.351687 1 Pt py 9 -2.263353 1 Pt pz 43 -2.015170 1 Pt fyyy 45 -2.015159 1 Pt fyzz 38 -2.001406 1 Pt fxxy 44 -1.939464 1 Pt fyyz 46 -1.939477 1 Pt fzzz 39 -1.926230 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027085D+01 MO Center= 1.7D-05, -3.9D-03, -3.8D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121093 1 Pt px 13 3.338375 1 Pt px 7 -3.274283 1 Pt px 40 -3.156846 1 Pt fxyy 42 -3.156850 1 Pt fxzz 37 -3.049017 1 Pt fxxx 16 -0.442313 1 Pt px 59 -0.344930 2 S s 96 0.344929 3 S s 52 0.237389 2 S s Vector 117 Occ=0.000000D+00 E= 7.954146D+01 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390514 1 Pt s 2 -9.888136 1 Pt s 19 -9.581361 1 Pt dxx 22 -9.593656 1 Pt dyy 24 -9.593656 1 Pt dzz 3 -9.030031 1 Pt s 1 4.699740 1 Pt s 5 -1.058011 1 Pt s 6 -0.705210 1 Pt s 31 0.329508 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942237D+02 MO Center= 1.4D-04, 2.4D-02, 2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378191 2 S s 85 1.378262 3 S s 49 -1.226892 2 S s 86 -1.226955 3 S s 47 -1.098493 2 S s 84 -1.098550 3 S s 51 0.832356 2 S s 88 0.832398 3 S s 5 0.611867 1 Pt s 50 0.610478 2 S s Vector 119 Occ=0.000000D+00 E= 1.942410D+02 MO Center= -1.0D-04, 2.4D-02, 2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378415 2 S s 85 -1.378344 3 S s 49 -1.227805 2 S s 86 1.227742 3 S s 47 -1.098582 2 S s 84 1.098526 3 S s 51 0.827526 2 S s 88 -0.827483 3 S s 50 0.607871 2 S s 87 -0.607840 3 S s Vector 120 Occ=0.000000D+00 E= 2.981047D+02 MO Center= 1.7D-05, -3.8D-03, -3.7D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.692877 1 Pt s 2 -4.558471 1 Pt s 19 -3.884715 1 Pt dxx 22 -3.888930 1 Pt dyy 24 -3.888930 1 Pt dzz 3 -3.531466 1 Pt s 1 3.417782 1 Pt s 5 -0.514679 1 Pt s 6 -0.285915 1 Pt s 28 0.152666 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913772D+01 MO Center= 2.3D+00, 2.4D-02, 2.3D-02, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.652160 3 S s 84 0.409701 3 S s 48 -0.051118 2 S s 47 -0.032114 2 S s Vector 2 Occ=1.000000D+00 E=-8.913772D+01 MO Center= -2.3D+00, 2.4D-02, 2.3D-02, r^2= 1.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.652161 2 S s 47 0.409701 2 S s 85 0.051118 3 S s 84 0.032113 3 S s Vector 3 Occ=1.000000D+00 E=-8.218207D+00 MO Center= 9.8D-01, 2.4D-02, 2.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.498766 3 S s 86 0.439541 3 S s 50 -0.317288 2 S s 49 -0.279632 2 S s 85 -0.270447 3 S s 48 0.172057 2 S s 84 -0.100910 3 S s 47 0.064199 2 S s Vector 4 Occ=1.000000D+00 E=-8.218205D+00 MO Center= -9.8D-01, 2.4D-02, 2.3D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.498822 2 S s 49 0.439548 2 S s 87 0.317376 3 S s 86 0.279642 3 S s 48 -0.270448 2 S s 85 -0.172059 3 S s 47 -0.100911 2 S s 84 -0.064199 3 S s Vector 5 Occ=1.000000D+00 E=-6.175684D+00 MO Center= 2.0D-01, 2.4D-02, 2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.521581 3 S px 56 0.477605 2 S px 90 -0.278916 3 S px 53 0.255406 2 S px 100 -0.044261 3 S px 63 0.040586 2 S px Vector 6 Occ=1.000000D+00 E=-6.175676D+00 MO Center= -2.0D-01, 2.4D-02, 2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.521691 2 S px 93 0.477725 3 S px 53 0.278907 2 S px 90 0.255396 3 S px 63 0.043632 2 S px 100 0.039899 3 S px Vector 7 Occ=1.000000D+00 E=-6.174169D+00 MO Center= 1.6D+00, 2.4D-02, 2.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.471196 3 S py 95 0.453918 3 S pz 91 0.251255 3 S py 92 0.242042 3 S pz 57 -0.194708 2 S py 58 -0.187575 2 S pz 54 -0.103826 2 S py 55 -0.100022 2 S pz 101 0.039245 3 S py 102 0.037806 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174168D+00 MO Center= 1.6D+00, 2.4D-02, 2.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.469917 3 S pz 94 0.452693 3 S py 92 -0.250573 3 S pz 91 0.241389 3 S py 58 0.198052 2 S pz 57 -0.190777 2 S py 55 0.105609 2 S pz 54 -0.101729 2 S py 102 -0.039138 3 S pz 101 0.037704 3 S py Vector 9 Occ=1.000000D+00 E=-6.174167D+00 MO Center= -1.6D+00, 2.4D-02, 2.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.471208 2 S py 58 0.453910 2 S pz 54 0.251260 2 S py 55 0.242037 2 S pz 94 0.194713 3 S py 95 0.187581 3 S pz 91 0.103824 3 S py 92 0.100022 3 S pz 64 0.039232 2 S py 65 0.037792 2 S pz Vector 10 Occ=1.000000D+00 E=-6.174167D+00 MO Center= -1.6D+00, 2.4D-02, 2.3D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.469929 2 S pz 57 0.452686 2 S py 55 -0.250578 2 S pz 54 0.241383 2 S py 95 -0.198058 3 S pz 94 0.190784 3 S py 92 -0.105608 3 S pz 91 0.101729 3 S py 65 -0.039126 2 S pz 64 0.037690 2 S py Vector 11 Occ=1.000000D+00 E=-4.217690D+00 MO Center= 1.7D-05, -3.9D-03, -3.8D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031011 1 Pt s 2 -0.899749 1 Pt s 1 0.304430 1 Pt s 4 0.304887 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466421D+00 MO Center= 1.7D-05, -3.8D-03, -3.7D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355300 1 Pt py 12 0.341931 1 Pt pz 8 0.330612 1 Pt py 9 0.318172 1 Pt pz 14 0.083663 1 Pt py 15 0.080515 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466316D+00 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355299 1 Pt pz 11 -0.341930 1 Pt py 9 0.330613 1 Pt pz 8 -0.318173 1 Pt py 15 0.083674 1 Pt pz 14 -0.080525 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.441880D+00 MO Center= 1.7D-05, -3.8D-03, -3.7D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489057 1 Pt px 7 0.457653 1 Pt px 13 0.124061 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986634D-01 MO Center= 5.7D-05, 1.9D-02, 1.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460426 2 S s 88 0.460435 3 S s 50 -0.238265 2 S s 87 -0.238270 3 S s 52 0.210887 2 S s 89 0.210891 3 S s 49 -0.152670 2 S s 86 -0.152673 3 S s 3 -0.148632 1 Pt s 25 0.125807 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.752199D-01 MO Center= -2.1D-05, 2.3D-02, 2.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492867 2 S s 88 -0.492859 3 S s 50 -0.253419 2 S s 87 0.253415 3 S s 52 0.216737 2 S s 89 -0.216733 3 S s 49 -0.162523 2 S s 86 0.162520 3 S s 10 0.082809 1 Pt px 48 0.074627 2 S s Vector 17 Occ=1.000000D+00 E=-6.177026D-01 MO Center= 2.2D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415691 1 Pt dxx 25 0.295053 1 Pt dxx 66 0.276409 2 S px 103 -0.276410 3 S px 22 -0.216949 1 Pt dyy 24 -0.216928 1 Pt dzz 51 -0.170560 2 S s 88 -0.170560 3 S s 3 -0.158044 1 Pt s 63 0.143050 2 S px Vector 18 Occ=1.000000D+00 E=-5.751190D-01 MO Center= 2.1D-05, -2.9D-03, -2.8D-03, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228077 1 Pt dyz 29 0.591888 1 Pt dyz 35 0.174482 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.653912D-01 MO Center= 9.5D-06, 2.8D-03, 2.7D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.755752 1 Pt dxy 21 0.727303 1 Pt dxz 26 0.399901 1 Pt dxy 27 0.384848 1 Pt dxz 32 0.142322 1 Pt dxy 33 0.136964 1 Pt dxz 67 -0.105619 2 S py 104 0.105618 3 S py 68 -0.101644 2 S pz 105 0.101643 3 S pz Vector 20 Occ=1.000000D+00 E=-5.652712D-01 MO Center= 1.8D-05, 1.8D-04, 1.7D-04, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756222 1 Pt dxz 20 0.727756 1 Pt dxy 27 -0.400156 1 Pt dxz 26 0.385093 1 Pt dxy 33 -0.142449 1 Pt dxz 32 0.137087 1 Pt dxy 68 0.106089 2 S pz 105 -0.106090 3 S pz 67 -0.102096 2 S py 104 0.102096 3 S py Vector 21 Occ=1.000000D+00 E=-5.458465D-01 MO Center= 1.5D-05, -2.5D-03, -2.4D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606420 1 Pt dyy 24 -0.606420 1 Pt dzz 28 0.298240 1 Pt dyy 30 -0.298240 1 Pt dzz 34 0.097855 1 Pt dyy 36 -0.097855 1 Pt dzz 23 -0.046525 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.105303D-01 MO Center= 4.5D-05, 1.7D-02, 1.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.428086 2 S px 103 0.428091 3 S px 63 0.207872 2 S px 100 0.207875 3 S px 69 0.182007 2 S px 106 0.182009 3 S px 10 0.170371 1 Pt px 56 -0.142241 2 S px 93 -0.142242 3 S px 16 -0.135134 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.041251D-01 MO Center= -1.5D-05, 7.3D-03, 7.0D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459112 1 Pt s 5 -0.461017 1 Pt s 19 0.455134 1 Pt dxx 2 -0.262459 1 Pt s 22 -0.207069 1 Pt dyy 24 -0.207124 1 Pt dzz 25 0.187282 1 Pt dxx 6 -0.182290 1 Pt s 28 -0.157951 1 Pt dyy 30 -0.157974 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103220D-01 MO Center= 4.3D-05, 1.3D-02, 1.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291374 2 S py 104 0.291378 3 S py 68 0.280407 2 S pz 105 0.280410 3 S pz 70 0.172639 2 S py 107 0.172642 3 S py 71 0.166141 2 S pz 108 0.166143 3 S pz 64 0.139633 2 S py 101 0.139635 3 S py Vector 25 Occ=0.000000D+00 E=-4.103198D-01 MO Center= 3.9D-05, 2.0D-02, 1.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291506 2 S pz 105 -0.291509 3 S pz 67 0.280534 2 S py 104 0.280537 3 S py 71 -0.172868 2 S pz 108 -0.172870 3 S pz 70 0.166361 2 S py 107 0.166363 3 S py 65 -0.139670 2 S pz 102 -0.139672 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672445D-01 MO Center= -6.0D-06, 2.0D-02, 1.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413815 1 Pt dxy 21 0.398208 1 Pt dxz 67 0.287206 2 S py 104 -0.287203 3 S py 68 0.276374 2 S pz 105 -0.276371 3 S pz 26 0.192938 1 Pt dxy 27 0.185662 1 Pt dxz 70 0.185088 2 S py 107 -0.185086 3 S py Vector 27 Occ=0.000000D+00 E=-3.672300D-01 MO Center= -3.7D-06, 2.0D-02, 1.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413785 1 Pt dxz 20 0.398179 1 Pt dxy 68 -0.287389 2 S pz 105 0.287386 3 S pz 67 0.276551 2 S py 104 -0.276548 3 S py 27 -0.192898 1 Pt dxz 26 0.185623 1 Pt dxy 71 -0.185203 2 S pz 108 0.185201 3 S pz Vector 28 Occ=0.000000D+00 E=-2.083299D-01 MO Center= 1.8D-05, -3.7D-02, -3.5D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.341723 1 Pt s 5 0.744781 1 Pt s 19 0.355688 1 Pt dxx 69 -0.354257 2 S px 106 0.354256 3 S px 66 -0.313012 2 S px 103 0.313012 3 S px 3 -0.310002 1 Pt s 52 -0.302144 2 S s 89 -0.302144 3 S s Vector 29 Occ=0.000000D+00 E=-1.751853D-01 MO Center= 1.7D-05, -3.4D-03, -3.3D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.765036 1 Pt pz 17 0.736214 1 Pt py 15 -0.240829 1 Pt pz 14 0.231756 1 Pt py 12 0.200764 1 Pt pz 11 -0.193200 1 Pt py 71 0.161959 2 S pz 108 0.161959 3 S pz 70 -0.155857 2 S py 107 -0.155857 3 S py Vector 30 Occ=0.000000D+00 E=-1.750838D-01 MO Center= 1.8D-05, 4.9D-02, 4.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.764111 1 Pt py 18 0.735325 1 Pt pz 14 0.240183 1 Pt py 15 0.231135 1 Pt pz 11 -0.200269 1 Pt py 12 -0.192724 1 Pt pz 6 0.178169 1 Pt s 70 -0.161780 2 S py 107 -0.161779 3 S py 71 -0.155685 2 S pz Vector 31 Occ=0.000000D+00 E=-1.142576D-01 MO Center= 4.7D-05, -2.9D-04, -2.8D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.479616 2 S s 96 -1.479639 3 S s 16 0.476605 1 Pt px 52 -0.376257 2 S s 89 0.376261 3 S s 69 0.312075 2 S px 106 0.312082 3 S px 51 -0.243744 2 S s 88 0.243745 3 S s 50 0.093730 2 S s Vector 32 Occ=0.000000D+00 E=-1.062074D-01 MO Center= -1.1D-05, 1.4D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.448702 2 S s 96 1.448684 3 S s 4 -0.769853 1 Pt s 31 -0.759442 1 Pt dxx 34 -0.556687 1 Pt dyy 36 -0.556687 1 Pt dzz 69 0.463642 2 S px 106 -0.463638 3 S px 3 0.440019 1 Pt s 28 -0.439559 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.644186D-02 MO Center= 8.7D-05, -8.8D-02, -8.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.838807 2 S py 98 0.838818 3 S py 62 0.818884 2 S pz 99 0.818894 3 S pz 17 -0.577156 1 Pt py 18 -0.563415 1 Pt pz 6 -0.444429 1 Pt s 60 0.314486 2 S px 97 -0.314589 3 S px 70 -0.254390 2 S py Vector 34 Occ=0.000000D+00 E=-6.635396D-02 MO Center= 5.5D-05, 3.5D-02, 3.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.860911 2 S pz 99 -0.860922 3 S pz 61 0.839819 2 S py 98 0.839830 3 S py 18 0.590066 1 Pt pz 17 -0.575643 1 Pt py 71 0.261414 2 S pz 108 0.261417 3 S pz 70 -0.255001 2 S py 107 -0.255005 3 S py Vector 35 Occ=0.000000D+00 E=-6.446239D-02 MO Center= -6.2D-06, 1.7D-01, 1.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.350807 2 S px 97 1.350797 3 S px 6 1.270217 1 Pt s 69 0.439922 2 S px 106 -0.439928 3 S px 59 -0.344103 2 S s 96 -0.344080 3 S s 52 0.287040 2 S s 89 0.287051 3 S s 61 0.191977 2 S py Vector 36 Occ=0.000000D+00 E=-5.560509D-02 MO Center= 1.3D-05, 2.1D-02, 2.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.846333 2 S py 98 -0.846330 3 S py 62 0.829333 2 S pz 99 -0.829330 3 S pz 70 -0.314085 2 S py 107 0.314083 3 S py 71 -0.307799 2 S pz 108 0.307798 3 S pz 60 -0.156882 2 S px 97 -0.156918 3 S px Vector 37 Occ=0.000000D+00 E=-5.553632D-02 MO Center= -2.1D-05, 2.4D-02, 2.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.849667 2 S pz 99 0.849654 3 S pz 61 0.832471 2 S py 98 -0.832459 3 S py 71 0.316313 2 S pz 108 -0.316309 3 S pz 70 -0.309888 2 S py 107 0.309884 3 S py 68 0.114216 2 S pz 105 -0.114215 3 S pz Vector 38 Occ=0.000000D+00 E=-4.925154D-02 MO Center= -2.7D-05, 6.6D-02, 6.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.914819 2 S s 96 -1.914810 3 S s 60 1.772782 2 S px 97 1.772766 3 S px 16 1.577349 1 Pt px 78 -0.154920 2 S dxx 115 0.154920 3 S dxx 66 -0.146500 2 S px 103 -0.146499 3 S px 69 0.090738 2 S px Vector 39 Occ=0.000000D+00 E= 3.123351D-02 MO Center= 1.3D-05, -5.6D-02, -5.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.220950 1 Pt px 59 4.667920 2 S s 96 -4.667893 3 S s 69 1.787638 2 S px 106 1.787632 3 S px 52 1.513786 2 S s 89 -1.513773 3 S s 60 0.926416 2 S px 97 0.926407 3 S px 78 -0.214293 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.686604D-02 MO Center= 1.8D-05, -1.3D-03, -1.2D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.836961 1 Pt dyz 29 -0.569181 1 Pt dyz 23 -0.448674 1 Pt dyz 82 0.313810 2 S dyz 119 0.313811 3 S dyz 6 -0.171077 1 Pt s 76 0.074088 2 S dyz 113 0.074088 3 S dyz 34 0.060484 1 Pt dyy 59 0.050583 2 S s Vector 41 Occ=0.000000D+00 E= 4.857698D-02 MO Center= 1.6D-05, -3.2D-02, -3.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.541038 1 Pt s 59 -6.094464 2 S s 96 -6.094461 3 S s 60 -3.273688 2 S px 97 3.273685 3 S px 4 -3.228771 1 Pt s 34 -2.981923 1 Pt dyy 36 -2.982515 1 Pt dzz 31 -2.689547 1 Pt dxx 25 -1.637479 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.066032D-02 MO Center= 1.8D-05, -1.2D-03, -1.2D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917708 1 Pt dyy 36 -0.917709 1 Pt dzz 28 -0.295218 1 Pt dyy 30 0.295218 1 Pt dzz 22 -0.227309 1 Pt dyy 24 0.227309 1 Pt dzz 81 0.160306 2 S dyy 83 -0.160306 2 S dzz 118 0.160306 3 S dyy 120 -0.160306 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.406387D-02 MO Center= 2.1D-05, 7.0D-03, 6.7D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.489911 1 Pt dxz 32 1.433674 1 Pt dxy 71 -0.499040 2 S pz 108 0.499040 3 S pz 70 0.480202 2 S py 107 -0.480202 3 S py 27 0.422877 1 Pt dxz 26 -0.406915 1 Pt dxy 21 0.375604 1 Pt dxz 20 -0.361427 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.422554D-02 MO Center= 2.2D-05, 3.7D-02, 3.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.490144 1 Pt dxy 33 1.433898 1 Pt dxz 16 0.503270 1 Pt px 70 0.498336 2 S py 107 -0.498335 3 S py 71 0.479528 2 S pz 108 -0.479527 3 S pz 26 -0.422144 1 Pt dxy 27 -0.406210 1 Pt dxz 20 -0.374401 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.231591D-01 MO Center= 5.7D-05, 3.1D-02, 3.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.049069 1 Pt s 52 -3.182047 2 S s 89 -3.182062 3 S s 69 -2.798686 2 S px 106 2.798709 3 S px 60 1.876831 2 S px 97 -1.876868 3 S px 31 1.578013 1 Pt dxx 4 -1.340703 1 Pt s 25 -0.875697 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399611D-01 MO Center= -2.0D-05, 1.9D-02, 1.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.250743 2 S px 97 2.250718 3 S px 59 1.863012 2 S s 96 -1.863002 3 S s 69 -1.670477 2 S px 106 -1.670440 3 S px 16 1.263811 1 Pt px 52 -0.926216 2 S s 89 0.926168 3 S s 13 -0.759616 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.531994D-01 MO Center= 3.7D-05, 2.2D-02, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.301926 2 S pz 108 -1.301939 3 S pz 70 1.233223 2 S py 107 1.233235 3 S py 62 0.806228 2 S pz 99 0.806238 3 S pz 61 -0.763663 2 S py 98 -0.763673 3 S py 68 0.475750 2 S pz 105 0.475754 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532287D-01 MO Center= 3.4D-05, 6.6D-02, 6.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.300240 2 S py 107 1.300251 3 S py 71 1.231572 2 S pz 108 1.231583 3 S pz 61 -0.806538 2 S py 98 -0.806548 3 S py 62 -0.763964 2 S pz 99 -0.763973 3 S pz 67 -0.474941 2 S py 104 -0.474945 3 S py Vector 49 Occ=0.000000D+00 E= 1.732173D-01 MO Center= 3.1D-05, 3.0D-02, 2.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.488190 1 Pt s 4 -4.652858 1 Pt s 31 -3.595275 1 Pt dxx 34 -2.316849 1 Pt dyy 36 -2.316818 1 Pt dzz 6 2.216505 1 Pt s 28 -2.215669 1 Pt dyy 30 -2.215674 1 Pt dzz 25 -2.067542 1 Pt dxx 69 1.597591 2 S px Vector 50 Occ=0.000000D+00 E= 1.769674D-01 MO Center= -3.5D-06, 2.5D-02, 2.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.489236 2 S pz 108 1.489225 3 S pz 70 1.375094 2 S py 107 -1.375084 3 S py 62 1.140286 2 S pz 99 -1.140278 3 S pz 61 -1.052902 2 S py 98 1.052896 3 S py 68 0.506207 2 S pz 105 -0.506203 3 S pz Vector 51 Occ=0.000000D+00 E= 1.769946D-01 MO Center= 1.7D-06, 4.0D-02, 3.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.488441 2 S py 107 -1.488432 3 S py 71 1.374295 2 S pz 108 -1.374286 3 S pz 61 -1.139429 2 S py 98 1.139416 3 S py 62 -1.052035 2 S pz 99 1.052023 3 S pz 67 -0.505937 2 S py 104 0.505937 3 S py Vector 52 Occ=0.000000D+00 E= 1.983452D-01 MO Center= -1.1D-05, 4.3D-02, 4.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.474240 1 Pt px 59 2.129724 2 S s 96 -2.129717 3 S s 69 1.615627 2 S px 106 1.615611 3 S px 52 -1.121024 2 S s 89 1.120995 3 S s 78 0.665288 2 S dxx 115 -0.665280 3 S dxx 13 -0.522357 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018195D-01 MO Center= 7.7D-06, 2.3D-02, 2.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.092271 2 S dyz 119 -1.092247 3 S dyz 76 0.239042 2 S dyz 113 -0.239037 3 S dyz 41 -0.157138 1 Pt fxyz 116 0.025799 3 S dxy 79 0.025343 2 S dxy Vector 54 Occ=0.000000D+00 E= 2.019461D-01 MO Center= 1.6D-05, 2.3D-02, 2.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.546160 2 S dyy 83 -0.546160 2 S dzz 118 -0.546152 3 S dyy 120 0.546152 3 S dzz 75 0.119561 2 S dyy 77 -0.119561 2 S dzz 112 -0.119559 3 S dyy 114 0.119559 3 S dzz 40 -0.076874 1 Pt fxyy 42 0.076874 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.023552D-01 MO Center= 6.4D-05, 4.3D-03, 4.1D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.781992 1 Pt py 18 0.753632 1 Pt pz 79 -0.697337 2 S dxy 116 0.697322 3 S dxy 80 -0.672051 2 S dxz 117 0.672036 3 S dxz 14 -0.617671 1 Pt py 15 -0.595276 1 Pt pz 6 0.536423 1 Pt s 52 -0.393390 2 S s Vector 56 Occ=0.000000D+00 E= 2.024435D-01 MO Center= 4.1D-05, 1.4D-02, 1.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.781530 1 Pt pz 17 0.753186 1 Pt py 80 0.700779 2 S dxz 117 -0.700766 3 S dxz 79 -0.675360 2 S dxy 116 0.675348 3 S dxy 15 0.620037 1 Pt pz 14 -0.597544 1 Pt py 12 -0.238624 1 Pt pz 11 0.229967 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.438323D-01 MO Center= -7.5D-06, 2.8D-02, 2.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.059758 2 S dyz 119 1.059745 3 S dyz 35 -0.899459 1 Pt dyz 76 0.239087 2 S dyz 113 0.239084 3 S dyz 29 0.221846 1 Pt dyz 23 0.155887 1 Pt dyz 79 0.037133 2 S dxy 116 -0.037135 3 S dxy 80 0.035736 2 S dxz Vector 58 Occ=0.000000D+00 E= 2.444188D-01 MO Center= -7.1D-06, 2.7D-02, 2.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.528866 2 S dyy 83 -0.528867 2 S dzz 118 0.528860 3 S dyy 120 -0.528860 3 S dzz 34 -0.457439 1 Pt dyy 36 0.457439 1 Pt dzz 75 0.119344 2 S dyy 77 -0.119344 2 S dzz 112 0.119342 3 S dyy 114 -0.119342 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.505453D-01 MO Center= 6.6D-05, -2.9D-02, -2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.345067 1 Pt s 5 8.742637 1 Pt s 4 -7.844884 1 Pt s 34 -6.079615 1 Pt dyy 36 -6.079681 1 Pt dzz 59 -5.378376 2 S s 96 -5.378123 3 S s 31 -4.818967 1 Pt dxx 25 -3.766235 1 Pt dxx 52 3.715105 2 S s Vector 60 Occ=0.000000D+00 E= 3.581719D-01 MO Center= -4.0D-05, -5.1D-02, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.853858 1 Pt px 52 7.779642 2 S s 89 -7.779269 3 S s 59 3.564371 2 S s 96 -3.564889 3 S s 69 2.736640 2 S px 106 2.736546 3 S px 51 -2.072589 2 S s 88 2.072477 3 S s 81 -1.335142 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.711790D-01 MO Center= 2.0D-05, 1.8D-03, 1.7D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.955077 1 Pt pz 14 1.880659 1 Pt py 12 0.818240 1 Pt pz 11 -0.787094 1 Pt py 18 0.689425 1 Pt pz 17 -0.663180 1 Pt py 39 0.477243 1 Pt fxxz 62 -0.475861 2 S pz 99 -0.475863 3 S pz 38 -0.459077 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.717472D-01 MO Center= 2.1D-05, -2.3D-02, -2.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.382952 1 Pt s 5 1.952480 1 Pt s 14 -1.919852 1 Pt py 15 -1.846745 1 Pt pz 4 -1.654904 1 Pt s 34 -1.250981 1 Pt dyy 36 -1.250747 1 Pt dzz 59 -1.092436 2 S s 96 -1.091958 3 S s 31 -0.961592 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.262549D-01 MO Center= 1.2D-05, 6.7D-03, 6.4D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.066659 1 Pt dxz 32 1.988697 1 Pt dxy 71 -0.914280 2 S pz 108 0.914277 3 S pz 70 0.879792 2 S py 107 -0.879789 3 S py 80 -0.841852 2 S dxz 117 -0.841849 3 S dxz 79 0.810094 2 S dxy 116 0.810092 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.267418D-01 MO Center= 1.2D-05, 4.2D-02, 4.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.071231 1 Pt dxy 33 1.993097 1 Pt dxz 70 0.908791 2 S py 107 -0.908786 3 S py 71 0.874507 2 S pz 108 -0.874502 3 S pz 16 0.860383 1 Pt px 79 0.839492 2 S dxy 116 0.839488 3 S dxy 80 0.807824 2 S dxz Vector 65 Occ=0.000000D+00 E= 4.426505D-01 MO Center= 1.8D-05, 2.5D-02, 2.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.626019 1 Pt s 4 -3.715564 1 Pt s 31 -3.515217 1 Pt dxx 6 2.926252 1 Pt s 28 -1.701982 1 Pt dyy 30 -1.701978 1 Pt dzz 34 -1.361446 1 Pt dyy 36 -1.361477 1 Pt dzz 25 -1.223341 1 Pt dxx 69 -0.545471 2 S px Vector 66 Occ=0.000000D+00 E= 5.560562D-01 MO Center= 2.6D-05, -3.1D-03, -3.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.010456 2 S s 89 -9.010450 3 S s 31 8.415466 1 Pt dxx 6 -3.749573 1 Pt s 5 3.580250 1 Pt s 69 -3.279080 2 S px 106 3.279083 3 S px 60 1.649208 2 S px 97 -1.649215 3 S px 51 1.624395 2 S s Vector 67 Occ=0.000000D+00 E= 7.257906D-01 MO Center= 1.2D-05, 2.5D-03, 2.4D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500681 1 Pt px 52 3.237234 2 S s 89 -3.237208 3 S s 69 1.619132 2 S px 106 1.619122 3 S px 10 -1.325429 1 Pt px 16 1.303836 1 Pt px 51 -1.077095 2 S s 88 1.077092 3 S s 37 -0.841843 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.269866D-01 MO Center= 1.6D-05, -4.9D-03, -4.8D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.290476 1 Pt s 4 -23.629363 1 Pt s 6 15.049499 1 Pt s 25 -12.435358 1 Pt dxx 28 -12.064292 1 Pt dyy 30 -12.064293 1 Pt dzz 31 -9.536934 1 Pt dxx 34 -8.459910 1 Pt dyy 36 -8.459913 1 Pt dzz 3 4.601391 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.088099D+00 MO Center= 1.7D-05, -2.7D-03, -2.6D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892705 1 Pt dyz 23 -1.889245 1 Pt dyz 35 -1.391988 1 Pt dyz 28 0.057236 1 Pt dyy 30 -0.053727 1 Pt dzz 82 0.039823 2 S dyz 119 0.039823 3 S dyz 22 -0.036509 1 Pt dyy 24 0.035962 1 Pt dzz 36 0.027758 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104800D+00 MO Center= 1.7D-05, -2.5D-03, -2.4D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443214 1 Pt dyy 30 -1.443215 1 Pt dzz 22 -0.948733 1 Pt dyy 24 0.948733 1 Pt dzz 34 -0.690567 1 Pt dyy 36 0.690567 1 Pt dzz 29 -0.110723 1 Pt dyz 23 0.072786 1 Pt dyz 35 0.052980 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140567D+00 MO Center= 3.6D-05, -2.1D-02, -2.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.432909 2 S s 89 -5.432979 3 S s 16 3.407760 1 Pt px 81 -1.732316 2 S dyy 83 -1.732322 2 S dzz 118 1.732341 3 S dyy 120 1.732347 3 S dzz 78 -1.569605 2 S dxx 115 1.569626 3 S dxx 69 1.192991 2 S px Vector 72 Occ=0.000000D+00 E= 1.147869D+00 MO Center= 2.2D-05, 4.0D-03, 3.9D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.144230 1 Pt dxz 26 2.063443 1 Pt dxy 21 1.348984 1 Pt dxz 33 1.318252 1 Pt dxz 20 -1.298159 1 Pt dxy 32 -1.268584 1 Pt dxy 68 0.212590 2 S pz 105 -0.212595 3 S pz 65 -0.205710 2 S pz 102 0.205715 3 S pz Vector 73 Occ=0.000000D+00 E= 1.148363D+00 MO Center= 1.2D-05, 4.7D-02, 4.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.084387 1 Pt dxy 27 2.005851 1 Pt dxz 20 -1.308872 1 Pt dxy 32 -1.291690 1 Pt dxy 21 -1.259556 1 Pt dxz 33 -1.243021 1 Pt dxz 52 -1.240901 2 S s 89 1.240898 3 S s 16 -0.926416 1 Pt px 81 0.365907 2 S dyy Vector 74 Occ=0.000000D+00 E= 1.160650D+00 MO Center= 2.1D-05, -8.9D-04, -8.6D-04, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.773213 1 Pt fyyz 45 1.602667 1 Pt fyzz 38 -0.630901 1 Pt fxxy 39 -0.607233 1 Pt fxxz 46 -0.386421 1 Pt fzzz 43 -0.321596 1 Pt fyyy 5 0.215666 1 Pt s 52 0.185726 2 S s 89 0.185122 3 S s 6 0.179037 1 Pt s Vector 75 Occ=0.000000D+00 E= 1.160695D+00 MO Center= 1.3D-05, -4.1D-03, -3.9D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.774671 1 Pt fyzz 44 -1.603825 1 Pt fyyz 39 0.626687 1 Pt fxxz 38 -0.603177 1 Pt fxxy 43 -0.388180 1 Pt fyyy 46 0.323304 1 Pt fzzz 65 -0.129704 2 S pz 68 0.129862 2 S pz 102 -0.129701 3 S pz 105 0.129859 3 S pz Vector 76 Occ=0.000000D+00 E= 1.166018D+00 MO Center= 9.5D-06, -1.7D-02, -1.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.847196 1 Pt fxyz 26 -0.136894 1 Pt dxy 27 -0.131747 1 Pt dxz 76 0.108125 2 S dyz 113 -0.108119 3 S dyz 32 0.099511 1 Pt dxy 33 0.095770 1 Pt dxz 20 0.083173 1 Pt dxy 21 0.080045 1 Pt dxz 42 -0.078451 1 Pt fxzz Vector 77 Occ=0.000000D+00 E= 1.176091D+00 MO Center= 1.4D-05, 1.7D-02, 1.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.450015 1 Pt fxxy 39 1.395550 1 Pt fxxz 5 -0.633945 1 Pt s 6 -0.549765 1 Pt s 46 -0.545284 1 Pt fzzz 43 -0.531290 1 Pt fyyy 52 -0.503888 2 S s 89 -0.503808 3 S s 4 0.487037 1 Pt s 44 0.408281 1 Pt fyyz Vector 78 Occ=0.000000D+00 E= 1.176120D+00 MO Center= 1.3D-05, 1.7D-03, 1.7D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.455043 1 Pt fxxz 38 1.400389 1 Pt fxxy 43 -0.545063 1 Pt fyyy 46 0.531328 1 Pt fzzz 45 0.401283 1 Pt fyzz 68 -0.314176 2 S pz 105 -0.314175 3 S pz 44 -0.311920 1 Pt fyyz 65 0.312499 2 S pz 102 0.312497 3 S pz Vector 79 Occ=0.000000D+00 E= 1.183003D+00 MO Center= 1.7D-05, -1.1D-02, -1.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.925699 1 Pt fxyy 42 -1.925699 1 Pt fxzz 41 -0.147743 1 Pt fxyz 27 0.077420 1 Pt dxz 26 -0.074510 1 Pt dxy 33 -0.062147 1 Pt dxz 32 0.059811 1 Pt dxy 75 0.055433 2 S dyy 77 -0.055433 2 S dzz 112 -0.055433 3 S dyy Vector 80 Occ=0.000000D+00 E= 1.227747D+00 MO Center= 5.0D-06, -1.4D-02, -1.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.378225 1 Pt s 5 10.781937 1 Pt s 4 -7.824380 1 Pt s 52 6.548384 2 S s 89 6.548328 3 S s 25 -4.469245 1 Pt dxx 34 -4.017825 1 Pt dyy 36 -4.017855 1 Pt dzz 31 -3.794692 1 Pt dxx 28 -3.344538 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.334055D+00 MO Center= 2.5D-05, 2.4D-02, 2.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.904734 2 S s 89 -5.904763 3 S s 16 2.117924 1 Pt px 78 -2.000410 2 S dxx 115 2.000416 3 S dxx 81 -1.969383 2 S dyy 83 -1.969378 2 S dzz 118 1.969389 3 S dyy 120 1.969384 3 S dzz 50 -0.810264 2 S s Vector 82 Occ=0.000000D+00 E= 1.464836D+00 MO Center= 1.2D-04, 2.3D-02, 2.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.994023 2 S pz 105 0.994067 3 S pz 67 0.955123 2 S py 104 -0.955165 3 S py 65 0.891738 2 S pz 102 -0.891778 3 S pz 64 -0.856841 2 S py 101 0.856879 3 S py 71 0.822111 2 S pz 108 -0.822141 3 S pz Vector 83 Occ=0.000000D+00 E= 1.464899D+00 MO Center= 1.3D-04, 2.0D-02, 2.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993781 2 S py 104 -0.993828 3 S py 68 0.954889 2 S pz 105 -0.954935 3 S pz 64 -0.891476 2 S py 101 0.891518 3 S py 65 -0.856588 2 S pz 102 0.856629 3 S pz 70 -0.821835 2 S py 107 0.821868 3 S py Vector 84 Occ=0.000000D+00 E= 1.478328D+00 MO Center= -9.2D-05, 2.8D-02, 2.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.942852 2 S py 104 0.942802 3 S py 68 0.907827 2 S pz 105 0.907779 3 S pz 64 -0.845422 2 S py 101 -0.845377 3 S py 65 -0.814016 2 S pz 102 -0.813972 3 S pz 38 -0.725147 1 Pt fxxy 39 -0.698210 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478429D+00 MO Center= -8.2D-05, 2.1D-02, 2.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942615 2 S pz 105 -0.942569 3 S pz 67 0.907599 2 S py 104 0.907555 3 S py 65 0.845240 2 S pz 102 0.845199 3 S pz 64 -0.813841 2 S py 101 -0.813802 3 S py 39 0.726402 1 Pt fxxz 38 -0.699417 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.532096D+00 MO Center= 1.2D-05, -3.8D-04, -3.7D-04, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.709857 1 Pt s 4 -11.531381 1 Pt s 31 -8.102585 1 Pt dxx 6 8.061666 1 Pt s 52 6.931354 2 S s 89 6.931330 3 S s 28 -6.433112 1 Pt dyy 30 -6.433115 1 Pt dzz 25 -3.925368 1 Pt dxx 34 -3.700025 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743127D+00 MO Center= 3.9D-05, 1.6D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.096483 2 S s 89 -3.096508 3 S s 16 1.503362 1 Pt px 69 1.414210 2 S px 106 1.414224 3 S px 66 -1.289123 2 S px 103 -1.289139 3 S px 81 -1.062968 2 S dyy 83 -1.062979 2 S dzz 118 1.062978 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825215D+00 MO Center= -4.0D-06, 1.9D-02, 1.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.733961 1 Pt s 4 -5.491889 1 Pt s 28 -3.723274 1 Pt dyy 30 -3.723301 1 Pt dzz 6 3.182698 1 Pt s 34 -1.947096 1 Pt dyy 36 -1.947092 1 Pt dzz 31 -1.816856 1 Pt dxx 25 -1.742756 1 Pt dxx 52 1.614048 2 S s Vector 89 Occ=0.000000D+00 E= 1.870957D+00 MO Center= 1.4D-04, 2.4D-02, 2.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.351294 2 S dyz 113 -1.351365 3 S dyz 82 -0.838718 2 S dyz 119 0.838763 3 S dyz 41 -0.357453 1 Pt fxyz 77 -0.026183 2 S dzz 114 0.026185 3 S dzz 75 0.025668 2 S dyy 112 -0.025669 3 S dyy Vector 90 Occ=0.000000D+00 E= 1.871128D+00 MO Center= 1.4D-04, 2.4D-02, 2.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675535 2 S dyy 77 -0.675535 2 S dzz 112 -0.675571 3 S dyy 114 0.675571 3 S dzz 81 -0.419380 2 S dyy 83 0.419380 2 S dzz 118 0.419402 3 S dyy 120 -0.419402 3 S dzz 40 -0.182761 1 Pt fxyy 42 0.182761 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883616D+00 MO Center= -1.0D-04, 2.3D-02, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356847 2 S dyz 113 1.356777 3 S dyz 82 -0.864396 2 S dyz 119 -0.864353 3 S dyz 35 0.234079 1 Pt dyz 29 -0.110249 1 Pt dyz 23 0.034918 1 Pt dyz 75 0.026196 2 S dyy 112 0.026195 3 S dyy 77 -0.025902 2 S dzz Vector 92 Occ=0.000000D+00 E= 1.883667D+00 MO Center= -1.0D-04, 2.3D-02, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678419 2 S dyy 77 -0.678419 2 S dzz 112 0.678383 3 S dyy 114 -0.678383 3 S dzz 81 -0.432220 2 S dyy 83 0.432219 2 S dzz 118 -0.432197 3 S dyy 120 0.432197 3 S dzz 34 0.117162 1 Pt dyy 36 -0.117164 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959792D+00 MO Center= 4.4D-05, 2.1D-02, 2.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940528 2 S dxz 111 0.940540 3 S dxz 73 0.905094 2 S dxy 110 -0.905106 3 S dxy 39 -0.806405 1 Pt fxxz 38 0.776024 1 Pt fxxy 80 0.668176 2 S dxz 117 -0.668186 3 S dxz 79 -0.643003 2 S dxy 116 0.643012 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.960269D+00 MO Center= 4.5D-05, 2.1D-02, 2.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.939417 2 S dxy 110 -0.939430 3 S dxy 74 0.904025 2 S dxz 111 -0.904037 3 S dxz 38 0.803691 1 Pt fxxy 39 0.773412 1 Pt fxxz 79 -0.668116 2 S dxy 116 0.668126 3 S dxy 80 -0.642945 2 S dxz 117 0.642954 3 S dxz Vector 95 Occ=0.000000D+00 E= 2.025675D+00 MO Center= -9.3D-06, 2.3D-02, 2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991668 2 S dxz 111 -0.991657 3 S dxz 73 0.954301 2 S dxy 110 0.954290 3 S dxy 80 0.825013 2 S dxz 117 0.825005 3 S dxz 79 -0.793926 2 S dxy 116 -0.793918 3 S dxy 33 0.617809 1 Pt dxz 32 -0.594529 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025756D+00 MO Center= -1.0D-05, 2.2D-02, 2.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.991341 2 S dxy 110 0.991329 3 S dxy 74 0.953986 2 S dxz 111 0.953975 3 S dxz 79 -0.824876 2 S dxy 116 -0.824867 3 S dxy 80 -0.793794 2 S dxz 117 -0.793785 3 S dxz 32 -0.619514 1 Pt dxy 33 -0.596170 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173681D+00 MO Center= 1.6D-05, -2.6D-03, -2.5D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.278619 1 Pt pz 14 3.154098 1 Pt py 46 1.972399 1 Pt fzzz 44 1.958281 1 Pt fyyz 43 -1.898052 1 Pt fyyy 45 -1.882214 1 Pt fyzz 39 1.777162 1 Pt fxxz 38 -1.709666 1 Pt fxxy 12 0.666686 1 Pt pz 11 -0.641366 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.173724D+00 MO Center= 1.7D-05, -5.7D-03, -5.5D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.277493 1 Pt py 15 3.153013 1 Pt pz 43 -1.971574 1 Pt fyyy 45 -1.957231 1 Pt fyzz 46 -1.897267 1 Pt fzzz 44 -1.881177 1 Pt fyyz 38 -1.777821 1 Pt fxxy 39 -1.710300 1 Pt fxxz 11 -0.666419 1 Pt py 12 -0.641109 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.224171D+00 MO Center= 2.3D-05, 1.9D-02, 1.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.981042 1 Pt px 52 1.470457 2 S s 89 -1.470466 3 S s 13 1.350675 1 Pt px 59 1.059343 2 S s 96 -1.059339 3 S s 51 -0.739931 2 S s 88 0.739931 3 S s 78 0.734825 2 S dxx 115 -0.734825 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.367238D+00 MO Center= 9.3D-06, 8.5D-03, 8.2D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.768256 1 Pt s 4 -4.353112 1 Pt s 28 -3.449259 1 Pt dyy 30 -3.449282 1 Pt dzz 52 -2.545523 2 S s 89 -2.545515 3 S s 66 -1.686569 2 S px 103 1.686560 3 S px 6 1.631015 1 Pt s 25 -1.495125 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508787D+00 MO Center= 2.4D-05, -1.9D-03, -1.9D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.157976 1 Pt px 40 -3.991203 1 Pt fxyy 42 -3.991248 1 Pt fxzz 37 -2.963620 1 Pt fxxx 10 -1.809077 1 Pt px 16 -0.780158 1 Pt px 66 0.672088 2 S px 103 0.672098 3 S px 78 0.638091 2 S dxx 115 -0.638099 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.541084D+00 MO Center= 1.1D-05, 3.5D-03, 3.3D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.610520 1 Pt s 25 -6.328093 1 Pt dxx 28 -5.484119 1 Pt dyy 30 -5.484110 1 Pt dzz 3 -4.491554 1 Pt s 31 -3.369444 1 Pt dxx 6 2.225419 1 Pt s 34 -2.158626 1 Pt dyy 36 -2.158627 1 Pt dzz 52 1.331535 2 S s Vector 103 Occ=0.000000D+00 E= 3.604851D+00 MO Center= 1.0D-04, 2.3D-02, 2.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.952804 1 Pt s 6 5.910610 1 Pt s 51 5.537024 2 S s 88 5.537230 3 S s 52 5.256718 2 S s 89 5.256932 3 S s 4 -4.472807 1 Pt s 28 -2.718440 1 Pt dyy 30 -2.718444 1 Pt dzz 31 -2.579337 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619263D+00 MO Center= -7.0D-05, 2.2D-02, 2.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712552 2 S s 89 -5.712350 3 S s 51 5.417347 2 S s 88 -5.417137 3 S s 81 -2.586600 2 S dyy 83 -2.586594 2 S dzz 118 2.586507 3 S dyy 120 2.586500 3 S dzz 78 -2.488227 2 S dxx 115 2.488130 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198986D+01 MO Center= 1.2D-04, 2.4D-02, 2.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649629 2 S s 88 3.649783 3 S s 5 2.666749 1 Pt s 6 2.469725 1 Pt s 52 2.406663 2 S s 89 2.406771 3 S s 49 -2.251126 2 S s 86 -2.251222 3 S s 4 -1.862657 1 Pt s 72 -1.687804 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200752D+01 MO Center= -8.1D-05, 2.3D-02, 2.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629862 2 S s 88 -3.629707 3 S s 52 2.580258 2 S s 89 -2.580155 3 S s 49 -2.252297 2 S s 86 2.252201 3 S s 72 -1.708177 2 S dxx 75 -1.700661 2 S dyy 77 -1.700662 2 S dzz 109 1.708105 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313665D+01 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.031382 1 Pt s 3 -13.984794 1 Pt s 19 -11.334407 1 Pt dxx 22 -11.375470 1 Pt dyy 24 -11.375470 1 Pt dzz 2 -6.333248 1 Pt s 1 2.405418 1 Pt s 5 1.788732 1 Pt s 25 -0.840903 1 Pt dxx 6 -0.809838 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701115D+01 MO Center= 2.1D-04, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700364 2 S pz 95 -0.700422 3 S pz 57 0.673888 2 S py 94 0.673945 3 S py 55 0.617269 2 S pz 92 0.617320 3 S pz 54 -0.593934 2 S py 91 -0.593984 3 S py 65 0.479583 2 S pz 102 0.479623 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701117D+01 MO Center= 2.2D-04, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700180 2 S py 94 0.700240 3 S py 58 0.673712 2 S pz 95 0.673769 3 S pz 54 -0.617106 2 S py 91 -0.617159 3 S py 55 -0.593778 2 S pz 92 -0.593829 3 S pz 64 -0.479461 2 S py 101 -0.479503 3 S py Vector 110 Occ=0.000000D+00 E= 1.702055D+01 MO Center= -1.8D-04, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700965 2 S pz 95 0.700907 3 S pz 57 0.674475 2 S py 94 -0.674418 3 S py 55 0.617382 2 S pz 92 -0.617331 3 S pz 54 -0.594050 2 S py 91 0.594001 3 S py 65 0.481932 2 S pz 102 -0.481892 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702059D+01 MO Center= -1.8D-04, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700921 2 S py 94 -0.700861 3 S py 58 0.674432 2 S pz 95 -0.674374 3 S pz 54 -0.617341 2 S py 91 0.617288 3 S py 55 -0.594011 2 S pz 92 0.593960 3 S pz 64 -0.481911 2 S py 101 0.481870 3 S py Vector 112 Occ=0.000000D+00 E= 1.715218D+01 MO Center= 3.0D-05, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984305 2 S px 93 0.984311 3 S px 53 -0.857897 2 S px 90 -0.857902 3 S px 63 -0.721594 2 S px 100 -0.721598 3 S px 66 0.504650 2 S px 103 0.504654 3 S px 13 0.395365 1 Pt px 69 -0.274488 2 S px Vector 113 Occ=0.000000D+00 E= 1.736327D+01 MO Center= 4.5D-06, 2.3D-02, 2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.001420 2 S px 93 -1.001415 3 S px 31 -0.908792 1 Pt dxx 52 0.873286 2 S s 89 0.873286 3 S s 53 -0.859676 2 S px 90 0.859671 3 S px 63 -0.806054 2 S px 100 0.806050 3 S px 66 0.770505 2 S px Vector 114 Occ=0.000000D+00 E= 4.935451D+01 MO Center= 1.7D-05, -3.8D-03, -3.7D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100970 1 Pt pz 11 2.984395 1 Pt py 9 2.351666 1 Pt pz 8 -2.263260 1 Pt py 44 2.015214 1 Pt fyyz 46 2.015176 1 Pt fzzz 39 2.001490 1 Pt fxxz 43 -1.939419 1 Pt fyyy 45 -1.939460 1 Pt fyzz 38 -1.926249 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935542D+01 MO Center= 1.7D-05, -3.7D-03, -3.6D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100845 1 Pt py 12 2.984275 1 Pt pz 8 -2.351674 1 Pt py 9 -2.263268 1 Pt pz 43 -2.015418 1 Pt fyyy 45 -2.015448 1 Pt fyzz 38 -2.001595 1 Pt fxxy 44 -1.939685 1 Pt fyyz 46 -1.939651 1 Pt fzzz 39 -1.926349 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027000D+01 MO Center= 1.7D-05, -3.9D-03, -3.8D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121079 1 Pt px 13 3.338372 1 Pt px 7 -3.274295 1 Pt px 40 -3.156832 1 Pt fxyy 42 -3.156837 1 Pt fxzz 37 -3.048984 1 Pt fxxx 16 -0.442306 1 Pt px 59 -0.344938 2 S s 96 0.344937 3 S s 52 0.237430 2 S s Vector 117 Occ=0.000000D+00 E= 7.955821D+01 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389698 1 Pt s 2 -9.888199 1 Pt s 19 -9.581119 1 Pt dxx 22 -9.593396 1 Pt dyy 24 -9.593396 1 Pt dzz 3 -9.029670 1 Pt s 1 4.699927 1 Pt s 5 -1.058115 1 Pt s 6 -0.705309 1 Pt s 31 0.329537 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942346D+02 MO Center= 1.4D-04, 2.4D-02, 2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378203 2 S s 85 1.378274 3 S s 49 -1.226906 2 S s 86 -1.226968 3 S s 47 -1.098486 2 S s 84 -1.098542 3 S s 51 0.832414 2 S s 88 0.832456 3 S s 5 0.611866 1 Pt s 50 0.610495 2 S s Vector 119 Occ=0.000000D+00 E= 1.942519D+02 MO Center= -1.0D-04, 2.4D-02, 2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378427 2 S s 85 -1.378356 3 S s 49 -1.227819 2 S s 86 1.227756 3 S s 47 -1.098575 2 S s 84 1.098518 3 S s 51 0.827581 2 S s 88 -0.827539 3 S s 50 0.607889 2 S s 87 -0.607858 3 S s Vector 120 Occ=0.000000D+00 E= 2.982059D+02 MO Center= 1.7D-05, -3.8D-03, -3.7D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.689992 1 Pt s 2 -4.557552 1 Pt s 19 -3.883841 1 Pt dxx 22 -3.888047 1 Pt dyy 24 -3.888047 1 Pt dzz 3 -3.530636 1 Pt s 1 3.417343 1 Pt s 5 -0.514576 1 Pt s 6 -0.285857 1 Pt s 28 0.152635 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 10 7 9 5 6 overlap 1.000 1.000 0.999 0.999 0.998 0.998 0.999 0.999 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.931 0.930 0.990 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.991 0.998 0.999 0.928 0.928 0.994 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.989 0.997 0.991 0.995 0.996 0.995 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.997 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.996 0.996 0.950 0.968 0.935 0.955 0.956 0.983 0.999 0.997 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.995 0.998 0.997 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.996 0.999 0.996 0.966 0.968 1.000 0.999 0.949 0.968 0.980 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7598 (Exact = 3.7500) center of mass -------------- x = 0.00003171 y = 0.00565544 z = 0.00544249 moments of inertia (a.u.) ------------------ 0.253317572234 0.000160004327 0.000153979559 0.000160004327 1229.374970060900 -0.126565552752 0.000153979559 -0.126565552752 1229.384687870795 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000033 -0.000840 -0.000741 0.001614 1 0 1 0 0.017881 -0.721817 -0.570090 1.309787 1 0 0 1 0.017208 -0.694638 -0.548624 1.260469 2 2 0 0 -18.684831 -353.740684 -280.107655 615.163508 2 1 1 0 0.000012 0.000038 0.000012 -0.000039 2 1 0 1 0.000011 0.000037 0.000012 -0.000037 2 0 2 0 -32.670109 -19.140569 -13.595316 0.065776 2 0 1 1 0.002579 -0.032264 -0.028456 0.063299 2 0 0 2 -32.670307 -19.138092 -13.593131 0.060916 Line search: step= 1.00 grad=-2.5D-06 hess=-5.0D-07 energy= -915.433002 mode=accept new step= 1.00 predicted energy= -915.433002 -------- Step 7 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pt 78.0000 0.00001659 -0.00383760 -0.00369310 2 S 16.0000 -2.32016147 0.02381864 0.02292178 3 S 16.0000 2.32019617 0.02381802 0.02292118 Atomic Mass ----------- Pt 194.964800 S 31.972070 Effective nuclear repulsion energy (a.u.) 598.3937093398 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0034945570 0.8746662599 0.8417317682 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 162.4 Time prior to 1st pass: 162.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4330023914 -1.08D+03 2.60D-06 1.27D-08 163.4 3.61D-06 1.67D-08 d= 0,ls=0.0,diis 2 -915.4330023849 6.49D-09 1.58D-06 4.75D-08 164.3 2.34D-06 5.06D-08 Total DFT energy = -915.433002384917 One electron energy = -1616.119795839940 Coulomb energy = 602.876331142314 Exchange-Corr. energy = -62.737113698956 Nuclear repulsion energy = 160.547576011664 Numeric. integr. density = 48.999999965644 Total iterative time = 1.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914953D+01 MO Center= 2.2D+00, 2.4D-02, 2.3D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.642449 3 S s 84 0.403538 3 S s 48 -0.123269 2 S s 47 -0.077429 2 S s Vector 2 Occ=1.000000D+00 E=-8.914953D+01 MO Center= -2.2D+00, 2.4D-02, 2.3D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.642450 2 S s 47 0.403538 2 S s 85 0.123270 3 S s 84 0.077428 3 S s Vector 3 Occ=1.000000D+00 E=-8.228885D+00 MO Center= 5.7D-01, 2.4D-02, 2.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.464486 3 S s 86 0.412049 3 S s 50 -0.362185 2 S s 49 -0.321309 2 S s 85 -0.252930 3 S s 48 0.197232 2 S s 84 -0.094361 3 S s 47 0.073582 2 S s Vector 4 Occ=1.000000D+00 E=-8.228884D+00 MO Center= -5.7D-01, 2.4D-02, 2.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.464546 2 S s 49 0.412056 2 S s 87 0.362262 3 S s 86 0.321318 3 S s 48 -0.252931 2 S s 85 -0.197233 3 S s 47 -0.094362 2 S s 84 -0.073582 3 S s Vector 5 Occ=1.000000D+00 E=-6.195901D+00 MO Center= 1.1D+00, 2.4D-02, 2.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.434836 3 S pz 94 0.418414 3 S py 58 0.265335 2 S pz 57 -0.255313 2 S py 92 -0.232866 3 S pz 91 0.224071 3 S py 55 0.142095 2 S pz 54 -0.136728 2 S py 102 -0.036537 3 S pz 101 0.035157 3 S py Vector 6 Occ=1.000000D+00 E=-6.195900D+00 MO Center= -1.1D+00, 2.4D-02, 2.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.434838 2 S pz 57 0.418418 2 S py 95 -0.265338 3 S pz 94 0.255320 3 S py 55 -0.232865 2 S pz 54 0.224072 2 S py 92 -0.142093 3 S pz 91 0.136728 3 S py 65 -0.036521 2 S pz 64 0.035142 2 S py Vector 7 Occ=1.000000D+00 E=-6.195897D+00 MO Center= 1.1D+00, 2.4D-02, 2.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.436590 3 S py 95 0.420102 3 S pz 57 -0.262076 2 S py 58 -0.252177 2 S pz 91 0.233805 3 S py 92 0.224975 3 S pz 54 -0.140349 2 S py 55 -0.135048 2 S pz 101 0.036684 3 S py 102 0.035299 3 S pz Vector 8 Occ=1.000000D+00 E=-6.195896D+00 MO Center= -1.1D+00, 2.4D-02, 2.3D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.436592 2 S py 58 0.420106 2 S pz 94 0.262079 3 S py 95 0.252183 3 S pz 54 0.233804 2 S py 55 0.224976 2 S pz 91 0.140348 3 S py 92 0.135049 3 S pz 64 0.036669 2 S py 65 0.035284 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182334D+00 MO Center= 8.8D-02, 2.4D-02, 2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.509149 3 S px 56 0.490153 2 S px 90 -0.272626 3 S px 53 0.262457 2 S px 100 -0.043277 3 S px 63 0.041686 2 S px Vector 10 Occ=1.000000D+00 E=-6.182326D+00 MO Center= -8.8D-02, 2.4D-02, 2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.509256 2 S px 93 0.490264 3 S px 53 0.272617 2 S px 90 0.262448 3 S px 63 0.042661 2 S px 100 0.041047 3 S px Vector 11 Occ=1.000000D+00 E=-4.201035D+00 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032319 1 Pt s 2 -0.902032 1 Pt s 4 0.308771 1 Pt s 1 0.305196 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451100D+00 MO Center= 1.7D-05, -3.8D-03, -3.7D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489613 1 Pt px 7 0.457788 1 Pt px 13 0.122868 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.430802D+00 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355330 1 Pt py 12 0.341956 1 Pt pz 8 0.331131 1 Pt py 9 0.318668 1 Pt pz 14 0.086137 1 Pt py 15 0.082895 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430753D+00 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355327 1 Pt pz 11 -0.341953 1 Pt py 9 0.331130 1 Pt pz 8 -0.318667 1 Pt py 15 0.086140 1 Pt pz 14 -0.082898 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767921D-01 MO Center= 4.7D-05, 2.1D-02, 2.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509715 2 S s 88 0.509722 3 S s 50 -0.256894 2 S s 87 -0.256898 3 S s 52 0.199985 2 S s 89 0.199988 3 S s 49 -0.156133 2 S s 86 -0.156135 3 S s 3 -0.119918 1 Pt s 25 0.091792 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.614068D-01 MO Center= -1.2D-05, 2.3D-02, 2.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530295 2 S s 88 -0.530288 3 S s 50 -0.265783 2 S s 87 0.265780 3 S s 52 0.198543 2 S s 89 -0.198540 3 S s 49 -0.161683 2 S s 86 0.161681 3 S s 48 0.075075 2 S s 85 -0.075074 3 S s Vector 17 Occ=1.000000D+00 E=-6.365655D-01 MO Center= 1.9D-05, 1.4D-02, 1.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.366881 1 Pt dxx 66 0.308515 2 S px 103 -0.308516 3 S px 25 0.243846 1 Pt dxx 3 -0.223524 1 Pt s 22 -0.197747 1 Pt dyy 24 -0.197752 1 Pt dzz 63 0.153510 2 S px 100 -0.153510 3 S px 51 -0.147476 2 S s Vector 18 Occ=1.000000D+00 E=-6.035760D-01 MO Center= 1.6D-05, 8.3D-03, 8.0D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.567320 1 Pt dxy 21 0.545966 1 Pt dxz 26 0.296137 1 Pt dxy 27 0.284990 1 Pt dxz 67 -0.220211 2 S py 104 0.220212 3 S py 68 -0.211922 2 S pz 105 0.211923 3 S pz 64 -0.106448 2 S py 101 0.106448 3 S py Vector 19 Occ=1.000000D+00 E=-6.035242D-01 MO Center= 2.1D-05, 9.2D-03, 8.9D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.567087 1 Pt dxz 20 0.545742 1 Pt dxy 27 -0.296062 1 Pt dxz 26 0.284918 1 Pt dxy 68 0.220662 2 S pz 105 -0.220663 3 S pz 67 -0.212356 2 S py 104 0.212357 3 S py 65 0.106666 2 S pz 102 -0.106667 3 S pz Vector 20 Occ=1.000000D+00 E=-5.576850D-01 MO Center= 1.4D-05, 2.8D-02, 2.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.325248 2 S pz 105 -0.325247 3 S pz 67 0.313021 2 S py 104 0.313021 3 S py 65 -0.156776 2 S pz 102 -0.156776 3 S pz 64 0.150883 2 S py 101 0.150883 3 S py 71 -0.127302 2 S pz 108 -0.127302 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576538D-01 MO Center= 2.4D-05, 2.6D-02, 2.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325521 2 S py 104 0.325522 3 S py 68 0.313284 2 S pz 105 0.313285 3 S pz 64 0.156921 2 S py 101 0.156922 3 S py 65 0.151022 2 S pz 102 0.151023 3 S pz 70 0.127364 2 S py 107 0.127365 3 S py Vector 22 Occ=1.000000D+00 E=-5.412277D-01 MO Center= 2.5D-05, -9.4D-03, -9.0D-03, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.604920 1 Pt dyy 24 -0.604920 1 Pt dzz 28 0.297099 1 Pt dyy 30 -0.297099 1 Pt dzz 34 0.099818 1 Pt dyy 36 -0.099818 1 Pt dzz 23 -0.046410 1 Pt dyz Vector 23 Occ=1.000000D+00 E=-5.371983D-01 MO Center= 2.0D-05, 2.7D-02, 2.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.443560 2 S px 103 0.443560 3 S px 63 0.208847 2 S px 100 0.208847 3 S px 69 0.165155 2 S px 106 0.165155 3 S px 16 -0.156842 1 Pt px 10 0.149544 1 Pt px 56 -0.144253 2 S px 93 -0.144253 3 S px Vector 24 Occ=1.000000D+00 E=-4.933192D-01 MO Center= 8.4D-06, 1.1D-02, 1.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.655097 1 Pt dxz 20 0.630432 1 Pt dxy 27 -0.322596 1 Pt dxz 26 0.310450 1 Pt dxy 68 -0.249582 2 S pz 105 0.249580 3 S pz 67 0.240185 2 S py 104 -0.240184 3 S py 65 -0.122591 2 S pz 102 0.122590 3 S pz Vector 25 Occ=1.000000D+00 E=-4.932693D-01 MO Center= 6.5D-06, 3.9D-03, 3.7D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.654798 1 Pt dxy 21 0.630145 1 Pt dxz 26 0.322495 1 Pt dxy 27 0.310353 1 Pt dxz 67 0.248954 2 S py 104 -0.248949 3 S py 68 0.239580 2 S pz 105 -0.239576 3 S pz 64 0.122293 2 S py 101 -0.122291 3 S py Vector 26 Occ=1.000000D+00 E=-4.883590D-01 MO Center= 1.3D-05, -3.2D-03, -3.0D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500538 1 Pt s 19 -0.501440 1 Pt dxx 3 -0.392723 1 Pt s 25 -0.248600 1 Pt dxx 22 0.235249 1 Pt dyy 24 0.235286 1 Pt dzz 2 0.230623 1 Pt s 6 0.201102 1 Pt s 28 0.138409 1 Pt dyy 30 0.138426 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.154046D-01 MO Center= 1.9D-05, -5.1D-03, -4.9D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170557 1 Pt dyz 29 0.599512 1 Pt dyz 35 0.265393 1 Pt dyz 82 0.026675 2 S dyz 119 0.026675 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.244392D-01 MO Center= 1.8D-05, -2.6D-02, -2.5D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.130818 1 Pt s 5 0.698998 1 Pt s 3 -0.354985 1 Pt s 19 0.335509 1 Pt dxx 69 -0.333714 2 S px 106 0.333714 3 S px 66 -0.314867 2 S px 103 0.314866 3 S px 52 -0.240479 2 S s 89 -0.240479 3 S s Vector 29 Occ=0.000000D+00 E=-1.803676D-01 MO Center= 1.7D-05, -3.9D-03, -3.8D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743313 1 Pt pz 17 0.715242 1 Pt py 15 -0.232000 1 Pt pz 14 0.223239 1 Pt py 12 0.198326 1 Pt pz 11 -0.190836 1 Pt py 80 -0.117974 2 S dxz 117 0.117974 3 S dxz 71 0.113608 2 S pz 79 0.113519 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.802751D-01 MO Center= 1.7D-05, 3.7D-02, 3.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.742814 1 Pt py 18 0.714762 1 Pt pz 14 0.231502 1 Pt py 15 0.222759 1 Pt pz 11 -0.197984 1 Pt py 12 -0.190507 1 Pt pz 6 0.148461 1 Pt s 79 0.117446 2 S dxy 116 -0.117446 3 S dxy 70 -0.113734 2 S py Vector 31 Occ=0.000000D+00 E=-1.205736D-01 MO Center= 3.4D-05, -1.3D-03, -1.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.499029 2 S s 96 -1.499042 3 S s 16 0.528400 1 Pt px 69 0.309156 2 S px 106 0.309160 3 S px 51 -0.297807 2 S s 88 0.297808 3 S s 52 -0.265591 2 S s 89 0.265593 3 S s 50 0.099484 2 S s Vector 32 Occ=0.000000D+00 E=-1.116853D-01 MO Center= 8.2D-07, 1.6D-02, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.483969 2 S s 96 1.483958 3 S s 31 -0.737032 1 Pt dxx 4 -0.645588 1 Pt s 34 -0.486401 1 Pt dyy 36 -0.486398 1 Pt dzz 69 0.482495 2 S px 106 -0.482493 3 S px 6 -0.403001 1 Pt s 3 0.398676 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.090945D-02 MO Center= 5.6D-05, -9.3D-03, -9.0D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.817846 2 S py 98 0.817852 3 S py 62 0.787876 2 S pz 99 0.787882 3 S pz 17 -0.595888 1 Pt py 18 -0.574051 1 Pt pz 6 -0.280335 1 Pt s 70 -0.199752 2 S py 107 -0.199755 3 S py 71 -0.192433 2 S pz Vector 34 Occ=0.000000D+00 E=-7.087352D-02 MO Center= 4.4D-05, 3.6D-02, 3.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.822060 2 S pz 99 -0.822068 3 S pz 61 0.791929 2 S py 98 0.791936 3 S py 18 0.597486 1 Pt pz 17 -0.575587 1 Pt py 71 0.201185 2 S pz 108 0.201187 3 S pz 70 -0.193810 2 S py 107 -0.193812 3 S py Vector 35 Occ=0.000000D+00 E=-6.434783D-02 MO Center= -2.4D-06, 9.0D-02, 8.6D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.408343 1 Pt s 60 -1.381324 2 S px 97 1.381321 3 S px 59 -0.436242 2 S s 96 -0.436235 3 S s 69 0.402517 2 S px 106 -0.402519 3 S px 52 0.316269 2 S s 89 0.316274 3 S s 66 0.152390 2 S px Vector 36 Occ=0.000000D+00 E=-6.237220D-02 MO Center= 2.9D-05, 3.7D-02, 3.6D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.791481 2 S py 98 -0.791481 3 S py 62 0.763399 2 S pz 99 -0.763400 3 S pz 70 -0.226003 2 S py 107 0.226003 3 S py 71 -0.217986 2 S pz 108 0.217986 3 S pz 67 -0.113954 2 S py 104 0.113954 3 S py Vector 37 Occ=0.000000D+00 E=-6.235100D-02 MO Center= -9.0D-06, 2.4D-02, 2.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.792032 2 S pz 99 0.792024 3 S pz 61 0.763928 2 S py 98 -0.763920 3 S py 71 0.226583 2 S pz 108 -0.226581 3 S pz 70 -0.218541 2 S py 107 0.218539 3 S py 68 0.114077 2 S pz 105 -0.114076 3 S pz Vector 38 Occ=0.000000D+00 E=-5.349266D-02 MO Center= -1.4D-05, 5.3D-02, 5.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983956 2 S s 96 -1.983946 3 S s 16 1.821422 1 Pt px 60 1.739265 2 S px 97 1.739251 3 S px 52 0.224289 2 S s 89 -0.224293 3 S s 78 -0.204166 2 S dxx 115 0.204166 3 S dxx 69 0.189748 2 S px Vector 39 Occ=0.000000D+00 E= 2.349173D-02 MO Center= 1.4D-05, -6.1D-02, -5.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.651056 1 Pt px 59 4.225837 2 S s 96 -4.225829 3 S s 69 1.721805 2 S px 106 1.721798 3 S px 52 1.413188 2 S s 89 -1.413174 3 S s 60 0.667256 2 S px 97 0.667257 3 S px 78 -0.256000 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.091066D-02 MO Center= 1.9D-05, 4.1D-03, 4.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.790892 1 Pt dyy 36 -0.790892 1 Pt dzz 81 0.274436 2 S dyy 83 -0.274437 2 S dzz 118 0.274437 3 S dyy 120 -0.274437 3 S dzz 28 -0.262921 1 Pt dyy 30 0.262921 1 Pt dzz 22 -0.206249 1 Pt dyy 24 0.206249 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.744009D-02 MO Center= 1.9D-05, 4.9D-03, 4.7D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543580 1 Pt dyz 82 0.575280 2 S dyz 119 0.575282 3 S dyz 29 -0.557454 1 Pt dyz 23 -0.437716 1 Pt dyz 76 0.137001 2 S dyz 113 0.137001 3 S dyz 6 -0.034980 1 Pt s 34 0.035089 1 Pt dyy Vector 42 Occ=0.000000D+00 E= 4.683559D-02 MO Center= 1.2D-05, -4.1D-02, -3.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.418280 1 Pt s 59 -5.952960 2 S s 96 -5.952913 3 S s 4 -3.389052 1 Pt s 60 -3.189115 2 S px 97 3.189104 3 S px 34 -3.050129 1 Pt dyy 36 -3.050237 1 Pt dzz 31 -2.707059 1 Pt dxx 25 -1.723021 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.886394D-02 MO Center= 2.0D-05, 9.2D-03, 8.8D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347366 1 Pt dxz 32 1.296636 1 Pt dxy 71 -0.478274 2 S pz 108 0.478273 3 S pz 70 0.460266 2 S py 107 -0.460265 3 S py 27 0.397123 1 Pt dxz 80 0.392072 2 S dxz 117 0.392074 3 S dxz 26 -0.382171 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.910217D-02 MO Center= 2.4D-05, 3.9D-02, 3.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.346577 1 Pt dxy 33 1.295876 1 Pt dxz 16 0.628975 1 Pt px 70 0.476638 2 S py 107 -0.476636 3 S py 71 0.458691 2 S pz 108 -0.458690 3 S pz 59 0.408960 2 S s 96 -0.409488 3 S s 26 -0.395995 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.137313D-01 MO Center= 2.3D-05, 2.5D-02, 2.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.543200 2 S dyy 83 -0.543200 2 S dzz 118 -0.543202 3 S dyy 120 0.543202 3 S dzz 75 0.124788 2 S dyy 77 -0.124788 2 S dzz 112 -0.124788 3 S dyy 114 0.124788 3 S dzz 40 -0.064603 1 Pt fxyy 42 0.064603 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.137982D-01 MO Center= 2.3D-05, 2.5D-02, 2.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.086479 2 S dyz 119 -1.086482 3 S dyz 76 0.249610 2 S dyz 113 -0.249611 3 S dyz 41 -0.124935 1 Pt fxyz 79 0.025390 2 S dxy 116 0.025394 3 S dxy Vector 47 Occ=0.000000D+00 E= 1.142406D-01 MO Center= 4.5D-05, 2.2D-02, 2.1D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.392121 1 Pt s 52 -3.278744 2 S s 89 -3.278755 3 S s 69 -2.616584 2 S px 106 2.616597 3 S px 60 1.989298 2 S px 97 -1.989329 3 S px 6 -1.526106 1 Pt s 4 -1.462767 1 Pt s 31 1.429605 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271540D-01 MO Center= -9.4D-06, 1.6D-02, 1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.678220 2 S s 96 -2.678206 3 S s 16 2.424162 1 Pt px 60 2.327373 2 S px 97 2.327353 3 S px 69 -1.163616 2 S px 106 -1.163591 3 S px 52 -0.815603 2 S s 89 0.815563 3 S s 13 -0.775533 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.314946D-01 MO Center= 2.4D-05, 2.4D-02, 2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.272233 2 S pz 108 -1.272237 3 S pz 70 1.219535 2 S py 107 1.219539 3 S py 62 0.867833 2 S pz 99 0.867836 3 S pz 61 -0.831879 2 S py 98 -0.831882 3 S py 68 0.424742 2 S pz 105 0.424744 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315067D-01 MO Center= 2.3D-05, 8.0D-02, 7.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.269046 2 S py 107 1.269050 3 S py 71 1.216457 2 S pz 108 1.216460 3 S pz 61 -0.867473 2 S py 98 -0.867475 3 S py 62 -0.831531 2 S pz 99 -0.831534 3 S pz 67 -0.423444 2 S py 104 -0.423445 3 S py Vector 51 Occ=0.000000D+00 E= 1.572258D-01 MO Center= 1.1D-05, 2.4D-02, 2.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.458981 2 S pz 108 1.458979 3 S pz 70 1.401822 2 S py 107 -1.401821 3 S py 62 1.151859 2 S pz 99 -1.151855 3 S pz 61 -1.106733 2 S py 98 1.106730 3 S py 68 0.459595 2 S pz 105 -0.459595 3 S pz Vector 52 Occ=0.000000D+00 E= 1.572662D-01 MO Center= 6.9D-07, 4.0D-02, 3.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.458138 2 S py 107 -1.458131 3 S py 71 1.401010 2 S pz 108 -1.401004 3 S pz 61 -1.150749 2 S py 98 1.150749 3 S py 62 -1.105664 2 S pz 99 1.105663 3 S pz 67 -0.459277 2 S py 104 0.459274 3 S py Vector 53 Occ=0.000000D+00 E= 1.648964D-01 MO Center= 5.4D-05, 4.4D-02, 4.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.338231 1 Pt s 4 -3.872766 1 Pt s 31 -3.209837 1 Pt dxx 28 -1.853763 1 Pt dyy 30 -1.853204 1 Pt dzz 34 -1.805174 1 Pt dyy 36 -1.806936 1 Pt dzz 69 1.695669 2 S px 106 -1.695689 3 S px 25 -1.679161 1 Pt dxx Vector 54 Occ=0.000000D+00 E= 1.692060D-01 MO Center= 1.5D-05, -5.2D-02, -5.0D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.752216 1 Pt pz 17 0.723895 1 Pt py 80 0.665364 2 S dxz 117 -0.665363 3 S dxz 79 -0.640313 2 S dxy 116 0.640313 3 S dxy 15 0.451472 1 Pt pz 14 -0.434474 1 Pt py 71 0.379551 2 S pz 108 0.379539 3 S pz Vector 55 Occ=0.000000D+00 E= 1.698595D-01 MO Center= 2.7D-06, -5.2D-02, -5.0D-02, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.351096 1 Pt s 4 -1.474513 1 Pt s 31 -1.030926 1 Pt dxx 6 0.812498 1 Pt s 52 -0.769342 2 S s 89 -0.769320 3 S s 34 -0.750122 1 Pt dyy 36 -0.742470 1 Pt dzz 17 0.703290 1 Pt py 28 -0.700182 1 Pt dyy Vector 56 Occ=0.000000D+00 E= 1.760704D-01 MO Center= 9.2D-06, 8.7D-02, 8.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.637413 1 Pt dyy 36 -0.637418 1 Pt dzz 81 -0.461199 2 S dyy 83 0.461201 2 S dzz 118 -0.461196 3 S dyy 120 0.461198 3 S dzz 18 -0.187345 1 Pt pz 17 0.180302 1 Pt py 28 -0.176178 1 Pt dyy 30 0.176173 1 Pt dzz Vector 57 Occ=0.000000D+00 E= 1.787173D-01 MO Center= 8.2D-06, 6.9D-02, 6.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.337965 1 Pt dyz 82 -0.920328 2 S dyz 119 -0.920323 3 S dyz 29 -0.395594 1 Pt dyz 23 -0.269062 1 Pt dyz 76 -0.217804 2 S dyz 113 -0.217802 3 S dyz 17 0.137938 1 Pt py 18 0.132752 1 Pt pz 5 0.131010 1 Pt s Vector 58 Occ=0.000000D+00 E= 1.828795D-01 MO Center= 7.1D-06, 4.7D-02, 4.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.502602 1 Pt px 59 1.998509 2 S s 96 -1.998498 3 S s 69 1.951601 2 S px 106 1.951589 3 S px 52 -0.879982 2 S s 89 0.879991 3 S s 78 0.558879 2 S dxx 115 -0.558878 3 S dxx 66 -0.531414 2 S px Vector 59 Occ=0.000000D+00 E= 3.470956D-01 MO Center= 1.0D-04, -6.4D-02, -6.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.940313 1 Pt px 52 7.739665 2 S s 89 -7.740123 3 S s 59 3.600932 2 S s 96 -3.600215 3 S s 69 2.804058 2 S px 106 2.804190 3 S px 51 -2.079336 2 S s 88 2.079486 3 S s 81 -1.306661 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.491319D-01 MO Center= -7.3D-05, -2.9D-02, -2.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.679250 1 Pt s 5 9.110919 1 Pt s 4 -8.124938 1 Pt s 34 -6.225995 1 Pt dyy 36 -6.226026 1 Pt dzz 59 -5.404342 2 S s 96 -5.404839 3 S s 31 -5.039821 1 Pt dxx 25 -3.896928 1 Pt dxx 52 3.711529 2 S s Vector 61 Occ=0.000000D+00 E= 3.763173D-01 MO Center= 2.2D-05, 4.1D-04, 3.9D-04, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.020046 1 Pt pz 14 1.943990 1 Pt py 12 0.843158 1 Pt pz 11 -0.811412 1 Pt py 18 0.733426 1 Pt pz 17 -0.705813 1 Pt py 62 -0.473516 2 S pz 99 -0.473521 3 S pz 39 0.461157 1 Pt fxxz 61 0.455688 2 S py Vector 62 Occ=0.000000D+00 E= 3.766277D-01 MO Center= 1.5D-05, -3.8D-02, -3.6D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.555759 1 Pt s 14 -1.993115 1 Pt py 15 -1.918073 1 Pt pz 5 1.817014 1 Pt s 4 -1.435742 1 Pt s 34 -1.039902 1 Pt dyy 36 -1.039782 1 Pt dzz 59 -0.867601 2 S s 96 -0.867459 3 S s 11 0.831823 1 Pt py Vector 63 Occ=0.000000D+00 E= 4.013688D-01 MO Center= 1.1D-05, 4.5D-03, 4.3D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.153423 1 Pt dxz 32 2.072328 1 Pt dxy 71 -0.946542 2 S pz 108 0.946537 3 S pz 70 0.910897 2 S py 107 -0.910891 3 S py 80 -0.812820 2 S dxz 117 -0.812817 3 S dxz 79 0.782210 2 S dxy 116 0.782207 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.020363D-01 MO Center= 1.6D-05, 5.4D-02, 5.2D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.155838 1 Pt dxy 33 2.074652 1 Pt dxz 16 1.084834 1 Pt px 70 0.938218 2 S py 107 -0.938213 3 S py 71 0.902886 2 S pz 108 -0.902881 3 S pz 52 0.856782 2 S s 89 -0.857146 3 S s 79 0.808963 2 S dxy Vector 65 Occ=0.000000D+00 E= 4.204829D-01 MO Center= 1.8D-05, 4.2D-02, 4.0D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.913144 1 Pt s 4 -3.750592 1 Pt s 6 2.966637 1 Pt s 31 -2.964328 1 Pt dxx 28 -1.703315 1 Pt dyy 30 -1.703309 1 Pt dzz 34 -1.426918 1 Pt dyy 36 -1.426948 1 Pt dzz 25 -1.256384 1 Pt dxx 69 -0.809934 2 S px Vector 66 Occ=0.000000D+00 E= 5.446694D-01 MO Center= 2.4D-05, -8.1D-03, -7.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.941963 2 S s 89 -8.941956 3 S s 31 8.633632 1 Pt dxx 6 -3.797372 1 Pt s 69 -3.258006 2 S px 106 3.258008 3 S px 5 3.042695 1 Pt s 60 1.632730 2 S px 97 -1.632736 3 S px 51 1.588544 2 S s Vector 67 Occ=0.000000D+00 E= 7.123723D-01 MO Center= 1.3D-05, 1.8D-03, 1.7D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.544245 1 Pt px 52 3.079492 2 S s 89 -3.079469 3 S s 69 1.581587 2 S px 106 1.581578 3 S px 10 -1.348747 1 Pt px 16 1.163797 1 Pt px 51 -1.042901 2 S s 88 1.042898 3 S s 37 -0.833223 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.240056D-01 MO Center= 1.6D-05, -4.6D-03, -4.4D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.848737 1 Pt s 4 -23.262764 1 Pt s 6 14.528011 1 Pt s 25 -12.282837 1 Pt dxx 28 -11.906881 1 Pt dyy 30 -11.906879 1 Pt dzz 31 -9.324006 1 Pt dxx 34 -8.285654 1 Pt dyy 36 -8.285659 1 Pt dzz 3 4.516242 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107364D+00 MO Center= 1.7D-05, -3.7D-03, -3.5D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442889 1 Pt dyy 30 -1.442890 1 Pt dzz 22 -0.948781 1 Pt dyy 24 0.948781 1 Pt dzz 34 -0.689795 1 Pt dyy 36 0.689794 1 Pt dzz 29 -0.110701 1 Pt dyz 23 0.072792 1 Pt dyz 35 0.052922 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.126973D+00 MO Center= 1.6D-05, -3.7D-03, -3.5D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873502 1 Pt dyz 23 -1.914585 1 Pt dyz 35 -1.364440 1 Pt dyz 28 0.058323 1 Pt dyy 30 -0.051907 1 Pt dzz 22 -0.037125 1 Pt dyy 24 0.036320 1 Pt dzz 82 0.034413 2 S dyz 119 0.034413 3 S dyz 36 0.028662 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.130067D+00 MO Center= 3.2D-05, -1.1D-02, -1.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.932111 2 S s 89 -5.932173 3 S s 16 3.657135 1 Pt px 81 -1.880528 2 S dyy 83 -1.880526 2 S dzz 118 1.880550 3 S dyy 120 1.880549 3 S dzz 78 -1.720759 2 S dxx 115 1.720778 3 S dxx 69 1.277658 2 S px Vector 72 Occ=0.000000D+00 E= 1.143943D+00 MO Center= 2.0D-05, 5.4D-03, 5.2D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.122461 1 Pt dxz 26 2.042550 1 Pt dxy 21 1.332513 1 Pt dxz 33 1.310437 1 Pt dxz 20 -1.282344 1 Pt dxy 32 -1.261099 1 Pt dxy 68 0.254278 2 S pz 105 -0.254281 3 S pz 67 -0.244704 2 S py 104 0.244708 3 S py Vector 73 Occ=0.000000D+00 E= 1.144454D+00 MO Center= 1.6D-05, 3.2D-02, 3.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.095605 1 Pt dxy 27 2.016705 1 Pt dxz 20 -1.313619 1 Pt dxy 32 -1.302410 1 Pt dxy 21 -1.264161 1 Pt dxz 33 -1.253374 1 Pt dxz 52 -0.931856 2 S s 89 0.931799 3 S s 16 -0.723539 1 Pt px 59 -0.268756 2 S s Vector 74 Occ=0.000000D+00 E= 1.165273D+00 MO Center= 1.0D-05, 3.0D-02, 2.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.521709 1 Pt fxxy 39 1.464432 1 Pt fxxz 5 -0.953630 1 Pt s 6 -0.780618 1 Pt s 4 0.699536 1 Pt s 52 -0.642966 2 S s 89 -0.642773 3 S s 31 0.471627 1 Pt dxx 43 -0.406301 1 Pt fyyy 46 -0.404756 1 Pt fzzz Vector 75 Occ=0.000000D+00 E= 1.165374D+00 MO Center= 1.1D-05, 4.1D-03, 3.9D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.525770 1 Pt fxxz 38 1.468340 1 Pt fxxy 43 -0.406588 1 Pt fyyy 46 0.408124 1 Pt fzzz 68 -0.404191 2 S pz 105 -0.404189 3 S pz 65 0.387192 2 S pz 67 0.388977 2 S py 102 0.387190 3 S pz 104 0.388975 3 S py Vector 76 Occ=0.000000D+00 E= 1.173623D+00 MO Center= 1.7D-05, -1.2D-02, -1.2D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.924763 1 Pt fxyy 42 -1.924763 1 Pt fxzz 41 -0.147672 1 Pt fxyz 27 0.088456 1 Pt dxz 26 -0.085131 1 Pt dxy 33 -0.068899 1 Pt dxz 32 0.066309 1 Pt dxy 75 0.058522 2 S dyy 77 -0.058522 2 S dzz 112 -0.058522 3 S dyy Vector 77 Occ=0.000000D+00 E= 1.192291D+00 MO Center= 1.6D-05, -9.2D-03, -8.9D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.850049 1 Pt fxyz 76 0.120144 2 S dyz 113 -0.120143 3 S dyz 42 -0.074990 1 Pt fxzz 40 0.072701 1 Pt fxyy 26 -0.062080 1 Pt dxy 27 -0.059746 1 Pt dxz 32 0.052236 1 Pt dxy 33 0.050272 1 Pt dxz 20 0.036144 1 Pt dxy Vector 78 Occ=0.000000D+00 E= 1.207303D+00 MO Center= 2.5D-05, 1.0D-02, 1.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.429009 1 Pt s 6 2.322738 1 Pt s 44 1.743798 1 Pt fyyz 4 -1.717702 1 Pt s 45 1.557928 1 Pt fyzz 52 1.351043 2 S s 89 1.351243 3 S s 25 -0.946697 1 Pt dxx 31 -0.859221 1 Pt dxx 34 -0.845145 1 Pt dyy Vector 79 Occ=0.000000D+00 E= 1.207400D+00 MO Center= 1.6D-05, -3.8D-03, -3.7D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778130 1 Pt fyzz 44 -1.589340 1 Pt fyyz 43 -0.550102 1 Pt fyyy 46 0.485504 1 Pt fzzz 39 0.258239 1 Pt fxxz 38 -0.248509 1 Pt fxxy 68 0.080869 2 S pz 105 0.080868 3 S pz 67 -0.077822 2 S py 104 -0.077821 3 S py Vector 80 Occ=0.000000D+00 E= 1.210278D+00 MO Center= -2.8D-06, -3.5D-02, -3.4D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.289584 1 Pt s 6 11.894387 1 Pt s 4 -8.674538 1 Pt s 52 6.744297 2 S s 89 6.744204 3 S s 25 -4.849139 1 Pt dxx 34 -4.305442 1 Pt dyy 36 -4.305505 1 Pt dzz 31 -4.247585 1 Pt dxx 28 -3.825012 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320474D+00 MO Center= 2.4D-05, 2.2D-02, 2.2D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712452 2 S s 89 -5.712482 3 S s 16 2.009902 1 Pt px 78 -1.911051 2 S dxx 115 1.911058 3 S dxx 81 -1.897499 2 S dyy 83 -1.897496 2 S dzz 118 1.897506 3 S dyy 120 1.897503 3 S dzz 50 -0.771870 2 S s Vector 82 Occ=0.000000D+00 E= 1.416068D+00 MO Center= 6.1D-05, 2.3D-02, 2.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993365 2 S pz 105 0.993385 3 S pz 67 0.955995 2 S py 104 -0.956014 3 S py 65 0.881160 2 S pz 102 -0.881177 3 S pz 64 -0.848011 2 S py 101 0.848028 3 S py 71 0.842032 2 S pz 108 -0.842046 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416152D+00 MO Center= 6.2D-05, 2.0D-02, 1.9D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993063 2 S py 104 -0.993083 3 S py 68 0.955704 2 S pz 105 -0.955724 3 S pz 64 -0.880853 2 S py 101 0.880871 3 S py 65 -0.847715 2 S pz 102 0.847733 3 S pz 70 -0.841675 2 S py 107 0.841689 3 S py Vector 84 Occ=0.000000D+00 E= 1.436113D+00 MO Center= -2.8D-05, 2.4D-02, 2.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.924488 2 S py 104 -0.924466 3 S py 68 -0.889794 2 S pz 105 -0.889773 3 S pz 38 0.845919 1 Pt fxxy 64 0.818498 2 S py 101 0.818479 3 S py 39 0.814174 1 Pt fxxz 65 0.787782 2 S pz 102 0.787764 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436199D+00 MO Center= -2.6D-05, 2.0D-02, 1.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924168 2 S pz 105 0.924147 3 S pz 67 -0.889486 2 S py 104 -0.889466 3 S py 39 -0.847034 1 Pt fxxz 38 0.815247 1 Pt fxxy 65 -0.818215 2 S pz 102 -0.818197 3 S pz 64 0.787510 2 S py 101 0.787492 3 S py Vector 86 Occ=0.000000D+00 E= 1.529533D+00 MO Center= 1.3D-05, 2.1D-03, 2.0D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.538987 1 Pt s 4 -11.400263 1 Pt s 31 -8.083651 1 Pt dxx 6 7.853681 1 Pt s 52 6.824423 2 S s 89 6.824404 3 S s 28 -6.379565 1 Pt dyy 30 -6.379568 1 Pt dzz 25 -3.881439 1 Pt dxx 34 -3.630760 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.725000D+00 MO Center= 3.5D-05, 1.6D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.000353 2 S s 89 -3.000372 3 S s 16 1.465637 1 Pt px 69 1.414193 2 S px 106 1.414204 3 S px 66 -1.278572 2 S px 103 -1.278584 3 S px 81 -1.023139 2 S dyy 83 -1.023155 2 S dzz 118 1.023146 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807455D+00 MO Center= 4.7D-07, 1.9D-02, 1.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.620270 1 Pt s 4 -5.460685 1 Pt s 28 -3.693260 1 Pt dyy 30 -3.693285 1 Pt dzz 6 3.042567 1 Pt s 34 -1.901520 1 Pt dyy 36 -1.901519 1 Pt dzz 31 -1.818370 1 Pt dxx 25 -1.693624 1 Pt dxx 52 1.540524 2 S s Vector 89 Occ=0.000000D+00 E= 1.817083D+00 MO Center= 8.2D-05, 2.4D-02, 2.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674327 2 S dyy 77 -0.674327 2 S dzz 112 -0.674346 3 S dyy 114 0.674346 3 S dzz 81 -0.423332 2 S dyy 83 0.423332 2 S dzz 118 0.423344 3 S dyy 120 -0.423344 3 S dzz 40 -0.193595 1 Pt fxyy 42 0.193595 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817192D+00 MO Center= 8.3D-05, 2.4D-02, 2.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.348378 2 S dyz 113 -1.348417 3 S dyz 82 -0.846611 2 S dyz 119 0.846636 3 S dyz 41 -0.396739 1 Pt fxyz 77 -0.026124 2 S dzz 114 0.026125 3 S dzz 75 0.025585 2 S dyy 112 -0.025586 3 S dyy Vector 91 Occ=0.000000D+00 E= 1.829753D+00 MO Center= -4.7D-05, 2.3D-02, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677413 2 S dyy 77 -0.677413 2 S dzz 112 0.677394 3 S dyy 114 -0.677394 3 S dzz 81 -0.436338 2 S dyy 83 0.436338 2 S dzz 118 -0.436326 3 S dyy 120 0.436326 3 S dzz 34 0.121586 1 Pt dyy 36 -0.121586 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829757D+00 MO Center= -4.8D-05, 2.3D-02, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354813 2 S dyz 113 1.354775 3 S dyz 82 -0.872692 2 S dyz 119 -0.872668 3 S dyz 35 0.243782 1 Pt dyz 29 -0.120208 1 Pt dyz 23 0.040348 1 Pt dyz 75 0.025813 2 S dyy 77 -0.025765 2 S dzz 112 0.025813 3 S dyy Vector 93 Occ=0.000000D+00 E= 1.933534D+00 MO Center= 3.5D-05, 2.1D-02, 2.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941749 2 S dxz 111 0.941757 3 S dxz 73 0.906286 2 S dxy 110 -0.906294 3 S dxy 39 -0.781933 1 Pt fxxz 38 0.752489 1 Pt fxxy 80 0.675429 2 S dxz 117 -0.675435 3 S dxz 79 -0.649995 2 S dxy 116 0.650001 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.934020D+00 MO Center= 3.5D-05, 2.1D-02, 2.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.940644 2 S dxy 110 -0.940652 3 S dxy 74 0.905224 2 S dxz 111 -0.905231 3 S dxz 38 0.779296 1 Pt fxxy 39 0.749951 1 Pt fxxz 79 -0.675364 2 S dxy 116 0.675371 3 S dxy 80 -0.649933 2 S dxz 117 0.649939 3 S dxz Vector 95 Occ=0.000000D+00 E= 1.998512D+00 MO Center= -4.1D-07, 2.3D-02, 2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990787 2 S dxz 111 -0.990779 3 S dxz 73 0.953476 2 S dxy 110 0.953468 3 S dxy 80 0.828830 2 S dxz 117 0.828825 3 S dxz 79 -0.797618 2 S dxy 116 -0.797612 3 S dxy 33 0.627903 1 Pt dxz 32 -0.604257 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998613D+00 MO Center= -2.3D-07, 2.2D-02, 2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990432 2 S dxy 110 0.990425 3 S dxy 74 0.953134 2 S dxz 111 0.953127 3 S dxz 79 -0.828667 2 S dxy 116 -0.828661 3 S dxy 80 -0.797460 2 S dxz 117 -0.797455 3 S dxz 32 -0.629710 1 Pt dxy 33 -0.605996 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190384D+00 MO Center= 1.6D-05, -2.9D-03, -2.7D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.275557 1 Pt pz 14 3.153363 1 Pt py 44 1.985417 1 Pt fyyz 46 1.970448 1 Pt fzzz 45 -1.913146 1 Pt fyzz 43 -1.896343 1 Pt fyyy 39 1.771434 1 Pt fxxz 38 -1.705352 1 Pt fxxy 12 0.663531 1 Pt pz 11 -0.638778 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190434D+00 MO Center= 1.9D-05, -6.6D-03, -6.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.273285 1 Pt py 15 3.151177 1 Pt pz 45 -1.983771 1 Pt fyzz 43 -1.968962 1 Pt fyyy 44 -1.911543 1 Pt fyyz 46 -1.894920 1 Pt fzzz 38 -1.771923 1 Pt fxxy 39 -1.705822 1 Pt fxxz 11 -0.662982 1 Pt py 12 -0.638249 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203784D+00 MO Center= 1.7D-05, 1.9D-02, 1.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926751 1 Pt px 13 1.421355 1 Pt px 52 1.327348 2 S s 89 -1.327353 3 S s 59 1.050809 2 S s 96 -1.050801 3 S s 51 -0.801394 2 S s 78 0.798382 2 S dxx 88 0.801392 3 S s 115 -0.798378 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352338D+00 MO Center= 1.4D-05, 9.0D-03, 8.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.508162 1 Pt s 4 -4.562578 1 Pt s 28 -3.363092 1 Pt dyy 30 -3.363116 1 Pt dzz 52 -2.478381 2 S s 89 -2.478376 3 S s 6 1.734755 1 Pt s 66 -1.726676 2 S px 103 1.726669 3 S px 34 -1.486826 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506764D+00 MO Center= 2.1D-05, -2.1D-03, -2.0D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.131944 1 Pt px 40 -3.986049 1 Pt fxyy 42 -3.986092 1 Pt fxzz 37 -2.960584 1 Pt fxxx 10 -1.800026 1 Pt px 16 -0.813214 1 Pt px 66 0.661879 2 S px 103 0.661884 3 S px 78 0.646709 2 S dxx 115 -0.646715 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547411D+00 MO Center= 1.4D-05, 3.3D-03, 3.2D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.890202 1 Pt s 25 -6.322375 1 Pt dxx 28 -5.565766 1 Pt dyy 30 -5.565757 1 Pt dzz 3 -4.510312 1 Pt s 31 -3.300440 1 Pt dxx 6 2.206037 1 Pt s 34 -2.177809 1 Pt dyy 36 -2.177810 1 Pt dzz 52 1.195230 2 S s Vector 103 Occ=0.000000D+00 E= 3.569580D+00 MO Center= 5.8D-05, 2.3D-02, 2.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.023907 1 Pt s 6 5.957562 1 Pt s 51 5.529714 2 S s 88 5.529811 3 S s 52 5.317946 2 S s 89 5.318046 3 S s 4 -4.491069 1 Pt s 28 -2.746624 1 Pt dyy 30 -2.746628 1 Pt dzz 31 -2.623321 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585488D+00 MO Center= -2.4D-05, 2.2D-02, 2.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.762980 2 S s 89 -5.762883 3 S s 51 5.409718 2 S s 88 -5.409620 3 S s 81 -2.603463 2 S dyy 83 -2.603457 2 S dzz 118 2.603419 3 S dyy 120 2.603413 3 S dzz 78 -2.491984 2 S dxx 115 2.491938 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196128D+01 MO Center= 6.5D-05, 2.4D-02, 2.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646847 2 S s 88 3.646922 3 S s 5 2.667226 1 Pt s 6 2.471762 1 Pt s 52 2.410308 2 S s 89 2.410360 3 S s 49 -2.251688 2 S s 86 -2.251734 3 S s 4 -1.858487 1 Pt s 72 -1.687829 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197904D+01 MO Center= -3.0D-05, 2.3D-02, 2.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627257 2 S s 88 -3.627182 3 S s 52 2.583635 2 S s 89 -2.583584 3 S s 49 -2.252796 2 S s 86 2.252749 3 S s 72 -1.708235 2 S dxx 109 1.708200 3 S dxx 75 -1.698893 2 S dyy 77 -1.698894 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314678D+01 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.032677 1 Pt s 3 -13.985606 1 Pt s 19 -11.333213 1 Pt dxx 22 -11.375546 1 Pt dyy 24 -11.375547 1 Pt dzz 2 -6.332352 1 Pt s 1 2.405059 1 Pt s 5 1.784064 1 Pt s 25 -0.840727 1 Pt dxx 6 -0.809675 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698266D+01 MO Center= 1.0D-04, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700440 2 S pz 95 -0.700466 3 S pz 57 0.674065 2 S py 94 0.674090 3 S py 55 0.617168 2 S pz 92 0.617191 3 S pz 54 -0.593929 2 S py 91 -0.593951 3 S py 65 0.478993 2 S pz 102 0.479011 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698268D+01 MO Center= 1.1D-04, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700253 2 S py 94 0.700280 3 S py 58 0.673886 2 S pz 95 0.673912 3 S pz 54 -0.617003 2 S py 91 -0.617027 3 S py 55 -0.593770 2 S pz 92 -0.593793 3 S pz 64 -0.478870 2 S py 101 -0.478888 3 S py Vector 110 Occ=0.000000D+00 E= 1.699206D+01 MO Center= -7.0D-05, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701008 2 S pz 95 0.700981 3 S pz 57 0.674621 2 S py 94 -0.674596 3 S py 55 0.617252 2 S pz 92 -0.617229 3 S pz 54 -0.594018 2 S py 91 0.593996 3 S py 65 0.481319 2 S pz 102 -0.481301 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699211D+01 MO Center= -7.2D-05, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700946 2 S py 94 -0.700919 3 S py 58 0.674561 2 S pz 95 -0.674536 3 S pz 54 -0.617196 2 S py 91 0.617172 3 S py 55 -0.593964 2 S pz 92 0.593941 3 S pz 64 -0.481285 2 S py 101 0.481266 3 S py Vector 112 Occ=0.000000D+00 E= 1.714321D+01 MO Center= 2.5D-05, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984302 2 S px 93 0.984305 3 S px 53 -0.857861 2 S px 90 -0.857864 3 S px 63 -0.721224 2 S px 100 -0.721227 3 S px 66 0.504563 2 S px 103 0.504565 3 S px 13 0.395482 1 Pt px 69 -0.274562 2 S px Vector 113 Occ=0.000000D+00 E= 1.735433D+01 MO Center= 9.3D-06, 2.3D-02, 2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.001435 2 S px 93 -1.001432 3 S px 31 -0.909233 1 Pt dxx 52 0.873601 2 S s 89 0.873600 3 S s 53 -0.859655 2 S px 90 0.859652 3 S px 63 -0.805702 2 S px 100 0.805699 3 S px 66 0.770435 2 S px Vector 114 Occ=0.000000D+00 E= 4.932318D+01 MO Center= 1.7D-05, -3.8D-03, -3.7D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100990 1 Pt pz 11 2.984485 1 Pt py 9 2.351688 1 Pt pz 8 -2.263335 1 Pt py 44 2.014933 1 Pt fyyz 46 2.014938 1 Pt fzzz 39 2.001310 1 Pt fxxz 43 -1.939236 1 Pt fyyy 45 -1.939231 1 Pt fyzz 38 -1.926121 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932407D+01 MO Center= 1.7D-05, -3.7D-03, -3.6D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100865 1 Pt py 12 2.984365 1 Pt pz 8 -2.351697 1 Pt py 9 -2.263343 1 Pt pz 43 -2.015178 1 Pt fyyy 45 -2.015167 1 Pt fyzz 38 -2.001415 1 Pt fxxy 44 -1.939456 1 Pt fyyz 46 -1.939468 1 Pt fzzz 39 -1.926221 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027082D+01 MO Center= 1.7D-05, -3.9D-03, -3.8D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121093 1 Pt px 13 3.338375 1 Pt px 7 -3.274283 1 Pt px 40 -3.156846 1 Pt fxyy 42 -3.156850 1 Pt fxzz 37 -3.049017 1 Pt fxxx 16 -0.442313 1 Pt px 59 -0.344930 2 S s 96 0.344929 3 S s 52 0.237389 2 S s Vector 117 Occ=0.000000D+00 E= 7.954144D+01 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390515 1 Pt s 2 -9.888136 1 Pt s 19 -9.581361 1 Pt dxx 22 -9.593656 1 Pt dyy 24 -9.593656 1 Pt dzz 3 -9.030031 1 Pt s 1 4.699740 1 Pt s 5 -1.058011 1 Pt s 6 -0.705210 1 Pt s 31 0.329508 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942237D+02 MO Center= 6.9D-05, 2.4D-02, 2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378211 2 S s 85 1.378242 3 S s 49 -1.226910 2 S s 86 -1.226937 3 S s 47 -1.098509 2 S s 84 -1.098534 3 S s 51 0.832368 2 S s 88 0.832386 3 S s 5 0.611867 1 Pt s 50 0.610487 2 S s Vector 119 Occ=0.000000D+00 E= 1.942409D+02 MO Center= -3.4D-05, 2.4D-02, 2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378395 2 S s 85 -1.378364 3 S s 49 -1.227787 2 S s 86 1.227760 3 S s 47 -1.098566 2 S s 84 1.098542 3 S s 51 0.827514 2 S s 88 -0.827495 3 S s 50 0.607863 2 S s 87 -0.607849 3 S s Vector 120 Occ=0.000000D+00 E= 2.981047D+02 MO Center= 1.7D-05, -3.8D-03, -3.7D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.692877 1 Pt s 2 -4.558471 1 Pt s 19 -3.884715 1 Pt dxx 22 -3.888930 1 Pt dyy 24 -3.888930 1 Pt dzz 3 -3.531466 1 Pt s 1 3.417782 1 Pt s 5 -0.514679 1 Pt s 6 -0.285915 1 Pt s 28 0.152666 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913772D+01 MO Center= 2.1D+00, 2.4D-02, 2.3D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.641907 3 S s 84 0.403259 3 S s 48 -0.126025 2 S s 47 -0.079172 2 S s Vector 2 Occ=1.000000D+00 E=-8.913772D+01 MO Center= -2.1D+00, 2.4D-02, 2.3D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.641907 2 S s 47 0.403259 2 S s 85 0.126025 3 S s 84 0.079172 3 S s Vector 3 Occ=1.000000D+00 E=-8.218211D+00 MO Center= 4.4D-01, 2.4D-02, 2.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.456207 3 S s 86 0.402041 3 S s 50 -0.375912 2 S s 49 -0.331290 2 S s 85 -0.247374 3 S s 48 0.203842 2 S s 84 -0.092301 3 S s 47 0.076059 2 S s Vector 4 Occ=1.000000D+00 E=-8.218209D+00 MO Center= -4.4D-01, 2.4D-02, 2.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.456273 2 S s 49 0.402049 2 S s 87 0.375993 3 S s 86 0.331299 3 S s 48 -0.247375 2 S s 85 -0.203843 3 S s 47 -0.092301 2 S s 84 -0.076059 3 S s Vector 5 Occ=1.000000D+00 E=-6.175688D+00 MO Center= 8.1D-02, 2.4D-02, 2.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.508763 3 S px 56 0.491229 2 S px 90 -0.272063 3 S px 53 0.262689 2 S px 100 -0.043190 3 S px 63 0.041725 2 S px Vector 6 Occ=1.000000D+00 E=-6.175680D+00 MO Center= -8.1D-02, 2.4D-02, 2.3D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.508876 2 S px 93 0.491347 3 S px 53 0.272054 2 S px 90 0.262680 3 S px 63 0.042544 2 S px 100 0.041055 3 S px Vector 7 Occ=1.000000D+00 E=-6.174173D+00 MO Center= 9.2D-01, 2.4D-02, 2.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.425998 3 S py 95 0.410442 3 S pz 57 -0.280032 2 S py 58 -0.269814 2 S pz 91 0.227155 3 S py 92 0.218860 3 S pz 54 -0.149322 2 S py 55 -0.143874 2 S pz 101 0.035484 3 S py 102 0.034188 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174172D+00 MO Center= 8.6D-01, 2.4D-02, 2.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.422229 3 S pz 94 0.406825 3 S py 58 0.285881 2 S pz 57 -0.275427 2 S py 92 -0.225145 3 S pz 91 0.216931 3 S py 55 0.152441 2 S pz 54 -0.146867 2 S py 102 -0.035170 3 S pz 101 0.033887 3 S py Vector 9 Occ=1.000000D+00 E=-6.174172D+00 MO Center= -9.2D-01, 2.4D-02, 2.3D-02, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.426018 2 S py 58 0.410428 2 S pz 94 0.280040 3 S py 95 0.269815 3 S pz 54 0.227164 2 S py 55 0.218850 2 S pz 91 0.149324 3 S py 92 0.143871 3 S pz 64 0.035466 2 S py 65 0.034168 2 S pz Vector 10 Occ=1.000000D+00 E=-6.174171D+00 MO Center= -8.6D-01, 2.4D-02, 2.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.422250 2 S pz 57 0.406811 2 S py 95 -0.285890 3 S pz 94 0.275429 3 S py 55 -0.225154 2 S pz 54 0.216921 2 S py 92 -0.152443 3 S pz 91 0.146865 3 S py 65 -0.035152 2 S pz 64 0.033867 2 S py Vector 11 Occ=1.000000D+00 E=-4.217710D+00 MO Center= 1.7D-05, -3.9D-03, -3.8D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031013 1 Pt s 2 -0.899750 1 Pt s 1 0.304430 1 Pt s 4 0.304885 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466433D+00 MO Center= 1.7D-05, -3.8D-03, -3.7D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355301 1 Pt py 12 0.341932 1 Pt pz 8 0.330612 1 Pt py 9 0.318172 1 Pt pz 14 0.083663 1 Pt py 15 0.080515 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466339D+00 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355299 1 Pt pz 11 -0.341931 1 Pt py 9 0.330614 1 Pt pz 8 -0.318174 1 Pt py 15 0.083673 1 Pt pz 14 -0.080525 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.441898D+00 MO Center= 1.7D-05, -3.8D-03, -3.7D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489057 1 Pt px 7 0.457654 1 Pt px 13 0.124061 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986672D-01 MO Center= 3.1D-05, 1.9D-02, 1.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460427 2 S s 88 0.460431 3 S s 50 -0.238266 2 S s 87 -0.238268 3 S s 52 0.210887 2 S s 89 0.210888 3 S s 49 -0.152670 2 S s 86 -0.152671 3 S s 3 -0.148635 1 Pt s 25 0.125811 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.752226D-01 MO Center= 4.3D-06, 2.3D-02, 2.2D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492865 2 S s 88 -0.492862 3 S s 50 -0.253418 2 S s 87 0.253416 3 S s 52 0.216735 2 S s 89 -0.216734 3 S s 49 -0.162522 2 S s 86 0.162521 3 S s 10 0.082810 1 Pt px 48 0.074626 2 S s Vector 17 Occ=1.000000D+00 E=-6.177092D-01 MO Center= 1.9D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415708 1 Pt dxx 25 0.295060 1 Pt dxx 66 0.276402 2 S px 103 -0.276403 3 S px 22 -0.216956 1 Pt dyy 24 -0.216938 1 Pt dzz 51 -0.170566 2 S s 88 -0.170566 3 S s 3 -0.158034 1 Pt s 63 0.143047 2 S px Vector 18 Occ=1.000000D+00 E=-5.751313D-01 MO Center= 2.2D-05, -2.9D-03, -2.8D-03, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228084 1 Pt dyz 29 0.591884 1 Pt dyz 35 0.174476 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.653993D-01 MO Center= 8.4D-06, 2.8D-03, 2.7D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.755760 1 Pt dxy 21 0.727311 1 Pt dxz 26 0.399900 1 Pt dxy 27 0.384846 1 Pt dxz 32 0.142318 1 Pt dxy 33 0.136961 1 Pt dxz 67 -0.105618 2 S py 104 0.105616 3 S py 68 -0.101642 2 S pz 105 0.101641 3 S pz Vector 20 Occ=1.000000D+00 E=-5.652850D-01 MO Center= 1.7D-05, 1.8D-04, 1.7D-04, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756238 1 Pt dxz 20 0.727771 1 Pt dxy 27 -0.400160 1 Pt dxz 26 0.385096 1 Pt dxy 33 -0.142445 1 Pt dxz 32 0.137083 1 Pt dxy 68 0.106082 2 S pz 105 -0.106082 3 S pz 67 -0.102089 2 S py 104 0.102089 3 S py Vector 21 Occ=1.000000D+00 E=-5.458587D-01 MO Center= 1.5D-05, -2.5D-03, -2.4D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606424 1 Pt dyy 24 -0.606424 1 Pt dzz 28 0.298238 1 Pt dyy 30 -0.298238 1 Pt dzz 34 0.097852 1 Pt dyy 36 -0.097852 1 Pt dzz 23 -0.046525 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.105327D-01 MO Center= 3.3D-05, 1.7D-02, 1.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.428089 2 S px 103 0.428091 3 S px 63 0.207874 2 S px 100 0.207875 3 S px 69 0.182007 2 S px 106 0.182007 3 S px 10 0.170373 1 Pt px 56 -0.142241 2 S px 93 -0.142242 3 S px 16 -0.135138 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.041328D-01 MO Center= 4.7D-07, 7.3D-03, 7.0D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459119 1 Pt s 5 -0.461009 1 Pt s 19 0.455125 1 Pt dxx 2 -0.262461 1 Pt s 22 -0.207066 1 Pt dyy 24 -0.207116 1 Pt dzz 25 0.187269 1 Pt dxx 6 -0.182283 1 Pt s 28 -0.157951 1 Pt dyy 30 -0.157973 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103239D-01 MO Center= 3.4D-05, 1.3D-02, 1.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291376 2 S py 104 0.291378 3 S py 68 0.280406 2 S pz 105 0.280409 3 S pz 70 0.172639 2 S py 107 0.172640 3 S py 71 0.166140 2 S pz 108 0.166141 3 S pz 64 0.139634 2 S py 101 0.139635 3 S py Vector 25 Occ=0.000000D+00 E=-4.103223D-01 MO Center= 3.0D-05, 2.0D-02, 1.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291507 2 S pz 105 -0.291509 3 S pz 67 0.280533 2 S py 104 0.280535 3 S py 71 -0.172868 2 S pz 108 -0.172869 3 S pz 70 0.166360 2 S py 107 0.166361 3 S py 65 -0.139671 2 S pz 102 -0.139672 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672481D-01 MO Center= 3.4D-06, 2.0D-02, 1.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413810 1 Pt dxy 21 0.398200 1 Pt dxz 67 0.287209 2 S py 104 -0.287207 3 S py 68 0.276376 2 S pz 105 -0.276374 3 S pz 26 0.192932 1 Pt dxy 27 0.185654 1 Pt dxz 70 0.185088 2 S py 107 -0.185086 3 S py Vector 27 Occ=0.000000D+00 E=-3.672345D-01 MO Center= 5.9D-06, 2.0D-02, 1.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413770 1 Pt dxz 20 0.398162 1 Pt dxy 68 -0.287393 2 S pz 105 0.287391 3 S pz 67 0.276552 2 S py 104 -0.276550 3 S py 27 -0.192888 1 Pt dxz 26 0.185612 1 Pt dxy 71 -0.185201 2 S pz 108 0.185200 3 S pz Vector 28 Occ=0.000000D+00 E=-2.083356D-01 MO Center= 1.8D-05, -3.7D-02, -3.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.341653 1 Pt s 5 0.744765 1 Pt s 19 0.355683 1 Pt dxx 69 -0.354250 2 S px 106 0.354250 3 S px 66 -0.313016 2 S px 103 0.313016 3 S px 3 -0.310011 1 Pt s 52 -0.302128 2 S s 89 -0.302128 3 S s Vector 29 Occ=0.000000D+00 E=-1.751899D-01 MO Center= 1.7D-05, -3.4D-03, -3.3D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.765035 1 Pt pz 17 0.736214 1 Pt py 15 -0.240843 1 Pt pz 14 0.231770 1 Pt py 12 0.200770 1 Pt pz 11 -0.193206 1 Pt py 71 0.161955 2 S pz 108 0.161954 3 S pz 70 -0.155854 2 S py 107 -0.155853 3 S py Vector 30 Occ=0.000000D+00 E=-1.750839D-01 MO Center= 1.7D-05, 4.9D-02, 4.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.764106 1 Pt py 18 0.735321 1 Pt pz 14 0.240181 1 Pt py 15 0.231133 1 Pt pz 11 -0.200268 1 Pt py 12 -0.192723 1 Pt pz 6 0.178262 1 Pt s 70 -0.161777 2 S py 107 -0.161777 3 S py 71 -0.155683 2 S pz Vector 31 Occ=0.000000D+00 E=-1.142583D-01 MO Center= 3.2D-05, -4.9D-04, -4.7D-04, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.479612 2 S s 96 -1.479624 3 S s 16 0.476586 1 Pt px 52 -0.376260 2 S s 89 0.376263 3 S s 69 0.312074 2 S px 106 0.312077 3 S px 51 -0.243745 2 S s 88 0.243745 3 S s 50 0.093730 2 S s Vector 32 Occ=0.000000D+00 E=-1.062087D-01 MO Center= 3.7D-06, 1.4D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.448671 2 S s 96 1.448663 3 S s 4 -0.769865 1 Pt s 31 -0.759443 1 Pt dxx 34 -0.556693 1 Pt dyy 36 -0.556692 1 Pt dzz 69 0.463631 2 S px 106 -0.463628 3 S px 3 0.440021 1 Pt s 28 -0.439564 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.644273D-02 MO Center= 7.2D-05, -8.9D-02, -8.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.838671 2 S py 98 0.838677 3 S py 62 0.818821 2 S pz 99 0.818826 3 S pz 17 -0.577065 1 Pt py 18 -0.563374 1 Pt pz 6 -0.444900 1 Pt s 60 0.315193 2 S px 97 -0.315297 3 S px 70 -0.254345 2 S py Vector 34 Occ=0.000000D+00 E=-6.635490D-02 MO Center= 4.0D-05, 3.5D-02, 3.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.860878 2 S pz 99 -0.860885 3 S pz 61 0.839852 2 S py 98 0.839859 3 S py 18 0.590031 1 Pt pz 17 -0.575653 1 Pt py 71 0.261406 2 S pz 108 0.261408 3 S pz 70 -0.255013 2 S py 107 -0.255015 3 S py Vector 35 Occ=0.000000D+00 E=-6.446232D-02 MO Center= -2.0D-05, 1.7D-01, 1.7D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.350629 2 S px 97 1.350611 3 S px 6 1.269965 1 Pt s 69 0.439874 2 S px 106 -0.439881 3 S px 59 -0.344003 2 S s 96 -0.343972 3 S s 52 0.286983 2 S s 89 0.286994 3 S s 61 0.192435 2 S py Vector 36 Occ=0.000000D+00 E=-5.560536D-02 MO Center= 3.0D-05, 2.1D-02, 2.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.846255 2 S py 98 -0.846257 3 S py 62 0.829399 2 S pz 99 -0.829401 3 S pz 70 -0.314055 2 S py 107 0.314056 3 S py 71 -0.307823 2 S pz 108 0.307824 3 S pz 60 -0.156971 2 S px 97 -0.157008 3 S px Vector 37 Occ=0.000000D+00 E=-5.553692D-02 MO Center= -4.9D-06, 2.4D-02, 2.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.849592 2 S pz 99 0.849585 3 S pz 61 0.832539 2 S py 98 -0.832532 3 S py 71 0.316284 2 S pz 108 -0.316282 3 S pz 70 -0.309912 2 S py 107 0.309910 3 S py 68 0.114207 2 S pz 105 -0.114206 3 S pz Vector 38 Occ=0.000000D+00 E=-4.925193D-02 MO Center= -1.4D-05, 6.6D-02, 6.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.914785 2 S s 96 -1.914777 3 S s 60 1.772759 2 S px 97 1.772748 3 S px 16 1.577306 1 Pt px 78 -0.154921 2 S dxx 115 0.154921 3 S dxx 66 -0.146499 2 S px 103 -0.146498 3 S px 69 0.090736 2 S px Vector 39 Occ=0.000000D+00 E= 3.123086D-02 MO Center= 1.4D-05, -5.6D-02, -5.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.220878 1 Pt px 59 4.667884 2 S s 96 -4.667862 3 S s 69 1.787609 2 S px 106 1.787602 3 S px 52 1.513766 2 S s 89 -1.513753 3 S s 60 0.926419 2 S px 97 0.926412 3 S px 78 -0.214293 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.686319D-02 MO Center= 1.7D-05, -1.3D-03, -1.2D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.836955 1 Pt dyz 29 -0.569170 1 Pt dyz 23 -0.448672 1 Pt dyz 82 0.313808 2 S dyz 119 0.313808 3 S dyz 6 -0.176350 1 Pt s 76 0.074087 2 S dyz 113 0.074087 3 S dyz 34 0.061225 1 Pt dyy 59 0.052168 2 S s Vector 41 Occ=0.000000D+00 E= 4.857586D-02 MO Center= 1.6D-05, -3.2D-02, -3.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.540922 1 Pt s 59 -6.094440 2 S s 96 -6.094434 3 S s 60 -3.273670 2 S px 97 3.273666 3 S px 4 -3.228746 1 Pt s 34 -2.981886 1 Pt dyy 36 -2.982497 1 Pt dzz 31 -2.689519 1 Pt dxx 25 -1.637466 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.065743D-02 MO Center= 1.7D-05, -1.2D-03, -1.2D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917708 1 Pt dyy 36 -0.917708 1 Pt dzz 28 -0.295214 1 Pt dyy 30 0.295214 1 Pt dzz 22 -0.227309 1 Pt dyy 24 0.227309 1 Pt dzz 81 0.160305 2 S dyy 83 -0.160305 2 S dzz 118 0.160305 3 S dyy 120 -0.160305 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.405969D-02 MO Center= 1.9D-05, 7.0D-03, 6.7D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.489911 1 Pt dxz 32 1.433676 1 Pt dxy 71 -0.499030 2 S pz 108 0.499029 3 S pz 70 0.480193 2 S py 107 -0.480193 3 S py 27 0.422867 1 Pt dxz 26 -0.406907 1 Pt dxy 21 0.375603 1 Pt dxz 20 -0.361426 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.422386D-02 MO Center= 2.1D-05, 3.7D-02, 3.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.490134 1 Pt dxy 33 1.433892 1 Pt dxz 16 0.503664 1 Pt px 70 0.498337 2 S py 107 -0.498336 3 S py 71 0.479530 2 S pz 108 -0.479529 3 S pz 26 -0.422134 1 Pt dxy 27 -0.406201 1 Pt dxz 20 -0.374397 1 Pt dxy Vector 45 Occ=0.000000D+00 E= 1.231576D-01 MO Center= 3.9D-05, 3.1D-02, 3.0D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.049132 1 Pt s 52 -3.182065 2 S s 89 -3.182073 3 S s 69 -2.798664 2 S px 106 2.798676 3 S px 60 1.876847 2 S px 97 -1.876869 3 S px 31 1.577976 1 Pt dxx 4 -1.340736 1 Pt s 25 -0.875705 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399596D-01 MO Center= -7.6D-07, 1.9D-02, 1.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.250742 2 S px 97 2.250730 3 S px 59 1.863047 2 S s 96 -1.863038 3 S s 69 -1.670444 2 S px 106 -1.670429 3 S px 16 1.263844 1 Pt px 52 -0.926225 2 S s 89 0.926197 3 S s 13 -0.759623 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.531978D-01 MO Center= 2.6D-05, 2.2D-02, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.301608 2 S pz 108 -1.301613 3 S pz 70 1.233559 2 S py 107 1.233565 3 S py 62 0.806030 2 S pz 99 0.806035 3 S pz 61 -0.763871 2 S py 98 -0.763875 3 S py 68 0.475633 2 S pz 105 0.475635 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532283D-01 MO Center= 2.3D-05, 6.5D-02, 6.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.299921 2 S py 107 1.299926 3 S py 71 1.231908 2 S pz 108 1.231913 3 S pz 61 -0.806346 2 S py 98 -0.806350 3 S py 62 -0.764177 2 S pz 99 -0.764181 3 S pz 67 -0.474824 2 S py 104 -0.474826 3 S py Vector 49 Occ=0.000000D+00 E= 1.732161D-01 MO Center= 2.1D-05, 3.0D-02, 2.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.488106 1 Pt s 4 -4.652831 1 Pt s 31 -3.595322 1 Pt dxx 34 -2.316844 1 Pt dyy 36 -2.316813 1 Pt dzz 6 2.216564 1 Pt s 28 -2.215659 1 Pt dyy 30 -2.215663 1 Pt dzz 25 -2.067523 1 Pt dxx 69 1.597621 2 S px Vector 50 Occ=0.000000D+00 E= 1.769661D-01 MO Center= 7.5D-06, 2.5D-02, 2.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.488612 2 S pz 108 1.488607 3 S pz 70 1.375763 2 S py 107 -1.375759 3 S py 62 1.139810 2 S pz 99 -1.139806 3 S pz 61 -1.053416 2 S py 98 1.053413 3 S py 68 0.505993 2 S pz 105 -0.505992 3 S pz Vector 51 Occ=0.000000D+00 E= 1.769941D-01 MO Center= 1.3D-05, 4.0D-02, 3.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.487813 2 S py 107 -1.487810 3 S py 71 1.374960 2 S pz 108 -1.374957 3 S pz 61 -1.138949 2 S py 98 1.138940 3 S py 62 -1.052545 2 S pz 99 1.052536 3 S pz 67 -0.505723 2 S py 104 0.505725 3 S py Vector 52 Occ=0.000000D+00 E= 1.983437D-01 MO Center= -3.7D-06, 4.3D-02, 4.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.474341 1 Pt px 59 2.129762 2 S s 96 -2.129760 3 S s 69 1.615673 2 S px 106 1.615662 3 S px 52 -1.120956 2 S s 89 1.120930 3 S s 78 0.665270 2 S dxx 115 -0.665265 3 S dxx 13 -0.522357 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018178D-01 MO Center= -4.9D-06, 2.3D-02, 2.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.092274 2 S dyz 119 -1.092242 3 S dyz 76 0.239043 2 S dyz 113 -0.239036 3 S dyz 41 -0.157140 1 Pt fxyz 116 0.025822 3 S dxy 79 0.025333 2 S dxy Vector 54 Occ=0.000000D+00 E= 2.019444D-01 MO Center= 4.0D-06, 2.3D-02, 2.2D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.546161 2 S dyy 83 -0.546161 2 S dzz 118 -0.546149 3 S dyy 120 0.546149 3 S dzz 75 0.119562 2 S dyy 77 -0.119562 2 S dzz 112 -0.119559 3 S dyy 114 0.119559 3 S dzz 40 -0.076875 1 Pt fxyy 42 0.076875 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.023540D-01 MO Center= 6.8D-05, 4.3D-03, 4.2D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.781986 1 Pt py 18 0.753648 1 Pt pz 79 -0.697324 2 S dxy 116 0.697307 3 S dxy 80 -0.672057 2 S dxz 117 0.672041 3 S dxz 14 -0.617668 1 Pt py 15 -0.595291 1 Pt pz 6 0.537233 1 Pt s 52 -0.393305 2 S s Vector 56 Occ=0.000000D+00 E= 2.024410D-01 MO Center= 4.3D-05, 1.4D-02, 1.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.781529 1 Pt pz 17 0.753207 1 Pt py 80 0.700768 2 S dxz 117 -0.700754 3 S dxz 79 -0.675369 2 S dxy 116 0.675356 3 S dxy 15 0.620043 1 Pt pz 14 -0.597567 1 Pt py 12 -0.238627 1 Pt pz 11 0.229977 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.438305D-01 MO Center= 3.4D-06, 2.8D-02, 2.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.059758 2 S dyz 119 1.059751 3 S dyz 35 -0.899455 1 Pt dyz 76 0.239087 2 S dyz 113 0.239086 3 S dyz 29 0.221841 1 Pt dyz 23 0.155888 1 Pt dyz 79 0.037100 2 S dxy 116 -0.037102 3 S dxy 80 0.035705 2 S dxz Vector 58 Occ=0.000000D+00 E= 2.444169D-01 MO Center= 3.6D-06, 2.7D-02, 2.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.528866 2 S dyy 83 -0.528867 2 S dzz 118 0.528863 3 S dyy 120 -0.528863 3 S dzz 34 -0.457438 1 Pt dyy 36 0.457437 1 Pt dzz 75 0.119344 2 S dyy 77 -0.119344 2 S dzz 112 0.119343 3 S dyy 114 -0.119343 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.505434D-01 MO Center= 6.1D-05, -2.9D-02, -2.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.345471 1 Pt s 5 8.742746 1 Pt s 4 -7.844990 1 Pt s 34 -6.079722 1 Pt dyy 36 -6.079788 1 Pt dzz 59 -5.378464 2 S s 96 -5.378239 3 S s 31 -4.819021 1 Pt dxx 25 -3.766291 1 Pt dxx 52 3.715170 2 S s Vector 60 Occ=0.000000D+00 E= 3.581694D-01 MO Center= -3.5D-05, -5.1D-02, -4.9D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.853832 1 Pt px 52 7.779604 2 S s 89 -7.779258 3 S s 59 3.564378 2 S s 96 -3.564858 3 S s 69 2.736621 2 S px 106 2.736534 3 S px 51 -2.072578 2 S s 88 2.072474 3 S s 81 -1.335132 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.711707D-01 MO Center= 2.0D-05, 1.8D-03, 1.7D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.955058 1 Pt pz 14 1.880646 1 Pt py 12 0.818232 1 Pt pz 11 -0.787089 1 Pt py 18 0.689424 1 Pt pz 17 -0.663181 1 Pt py 39 0.477240 1 Pt fxxz 62 -0.475868 2 S pz 99 -0.475870 3 S pz 38 -0.459075 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.717449D-01 MO Center= 2.1D-05, -2.3D-02, -2.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.381013 1 Pt s 5 1.951652 1 Pt s 14 -1.919872 1 Pt py 15 -1.846769 1 Pt pz 4 -1.654168 1 Pt s 34 -1.250391 1 Pt dyy 36 -1.250156 1 Pt dzz 59 -1.091985 2 S s 96 -1.091486 3 S s 31 -0.961173 1 Pt dxx Vector 63 Occ=0.000000D+00 E= 4.262525D-01 MO Center= 1.4D-05, 6.7D-03, 6.4D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.066655 1 Pt dxz 32 1.988694 1 Pt dxy 71 -0.914284 2 S pz 108 0.914281 3 S pz 70 0.879796 2 S py 107 -0.879794 3 S py 80 -0.841851 2 S dxz 117 -0.841849 3 S dxz 79 0.810094 2 S dxy 116 0.810092 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.267410D-01 MO Center= 1.4D-05, 4.2D-02, 4.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.071231 1 Pt dxy 33 1.993097 1 Pt dxz 70 0.908793 2 S py 107 -0.908789 3 S py 71 0.874509 2 S pz 108 -0.874504 3 S pz 16 0.860660 1 Pt px 79 0.839489 2 S dxy 116 0.839485 3 S dxy 80 0.807821 2 S dxz Vector 65 Occ=0.000000D+00 E= 4.426478D-01 MO Center= 1.8D-05, 2.5D-02, 2.4D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.625937 1 Pt s 4 -3.715505 1 Pt s 31 -3.515192 1 Pt dxx 6 2.926176 1 Pt s 28 -1.701956 1 Pt dyy 30 -1.701951 1 Pt dzz 34 -1.361419 1 Pt dyy 36 -1.361450 1 Pt dzz 25 -1.223324 1 Pt dxx 69 -0.545477 2 S px Vector 66 Occ=0.000000D+00 E= 5.560540D-01 MO Center= 2.5D-05, -3.1D-03, -3.0D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.010472 2 S s 89 -9.010465 3 S s 31 8.415456 1 Pt dxx 6 -3.749595 1 Pt s 5 3.580318 1 Pt s 69 -3.279085 2 S px 106 3.279087 3 S px 60 1.649215 2 S px 97 -1.649221 3 S px 51 1.624400 2 S s Vector 67 Occ=0.000000D+00 E= 7.257857D-01 MO Center= 1.3D-05, 2.5D-03, 2.4D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500663 1 Pt px 52 3.237265 2 S s 89 -3.237242 3 S s 69 1.619146 2 S px 106 1.619137 3 S px 10 -1.325422 1 Pt px 16 1.303872 1 Pt px 51 -1.077104 2 S s 88 1.077101 3 S s 37 -0.841837 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.269837D-01 MO Center= 1.6D-05, -5.0D-03, -4.8D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.290481 1 Pt s 4 -23.629394 1 Pt s 6 15.049572 1 Pt s 25 -12.435367 1 Pt dxx 28 -12.064294 1 Pt dyy 30 -12.064294 1 Pt dzz 31 -9.536963 1 Pt dxx 34 -8.459930 1 Pt dyy 36 -8.459933 1 Pt dzz 3 4.601402 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.088090D+00 MO Center= 1.7D-05, -2.7D-03, -2.6D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892708 1 Pt dyz 23 -1.889240 1 Pt dyz 35 -1.391993 1 Pt dyz 28 0.057199 1 Pt dyy 30 -0.053765 1 Pt dzz 82 0.039823 2 S dyz 119 0.039824 3 S dyz 22 -0.036502 1 Pt dyy 24 0.035969 1 Pt dzz 36 0.027765 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104791D+00 MO Center= 1.7D-05, -2.5D-03, -2.4D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443216 1 Pt dyy 30 -1.443217 1 Pt dzz 22 -0.948731 1 Pt dyy 24 0.948731 1 Pt dzz 34 -0.690570 1 Pt dyy 36 0.690569 1 Pt dzz 29 -0.110723 1 Pt dyz 23 0.072786 1 Pt dyz 35 0.052980 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140560D+00 MO Center= 3.5D-05, -2.1D-02, -2.0D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.432862 2 S s 89 -5.432923 3 S s 16 3.407767 1 Pt px 81 -1.732297 2 S dyy 83 -1.732303 2 S dzz 118 1.732319 3 S dyy 120 1.732324 3 S dzz 78 -1.569580 2 S dxx 115 1.569598 3 S dxx 69 1.192999 2 S px Vector 72 Occ=0.000000D+00 E= 1.147858D+00 MO Center= 2.1D-05, 4.0D-03, 3.8D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.144246 1 Pt dxz 26 2.063459 1 Pt dxy 21 1.348988 1 Pt dxz 33 1.318268 1 Pt dxz 20 -1.298163 1 Pt dxy 32 -1.268600 1 Pt dxy 68 0.212583 2 S pz 105 -0.212587 3 S pz 65 -0.205705 2 S pz 102 0.205708 3 S pz Vector 73 Occ=0.000000D+00 E= 1.148357D+00 MO Center= 1.0D-05, 4.7D-02, 4.5D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.084445 1 Pt dxy 27 2.005908 1 Pt dxz 20 -1.308904 1 Pt dxy 32 -1.291730 1 Pt dxy 21 -1.259587 1 Pt dxz 33 -1.243061 1 Pt dxz 52 -1.240683 2 S s 89 1.240678 3 S s 16 -0.926307 1 Pt px 81 0.365835 2 S dyy Vector 74 Occ=0.000000D+00 E= 1.160643D+00 MO Center= 2.1D-05, -8.9D-04, -8.5D-04, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.773312 1 Pt fyyz 45 1.602717 1 Pt fyzz 38 -0.630571 1 Pt fxxy 39 -0.606925 1 Pt fxxz 46 -0.386559 1 Pt fzzz 43 -0.321725 1 Pt fyyy 5 0.215298 1 Pt s 52 0.185463 2 S s 89 0.184819 3 S s 6 0.178605 1 Pt s Vector 75 Occ=0.000000D+00 E= 1.160682D+00 MO Center= 1.4D-05, -4.0D-03, -3.9D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.774619 1 Pt fyzz 44 -1.603762 1 Pt fyyz 39 0.626955 1 Pt fxxz 38 -0.603445 1 Pt fxxy 43 -0.388069 1 Pt fyyy 46 0.323190 1 Pt fzzz 65 -0.129755 2 S pz 68 0.129913 2 S pz 102 -0.129752 3 S pz 105 0.129909 3 S pz Vector 76 Occ=0.000000D+00 E= 1.166007D+00 MO Center= 9.1D-06, -1.7D-02, -1.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.847249 1 Pt fxyz 26 -0.136424 1 Pt dxy 27 -0.131294 1 Pt dxz 76 0.108125 2 S dyz 113 -0.108120 3 S dyz 32 0.099218 1 Pt dxy 33 0.095488 1 Pt dxz 20 0.082884 1 Pt dxy 21 0.079767 1 Pt dxz 42 -0.078391 1 Pt fxzz Vector 77 Occ=0.000000D+00 E= 1.176082D+00 MO Center= 1.5D-05, 1.7D-02, 1.7D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.450173 1 Pt fxxy 39 1.395707 1 Pt fxxz 5 -0.633113 1 Pt s 6 -0.548720 1 Pt s 46 -0.545200 1 Pt fzzz 43 -0.531220 1 Pt fyyy 52 -0.503329 2 S s 89 -0.503245 3 S s 4 0.486413 1 Pt s 44 0.407868 1 Pt fyyz Vector 78 Occ=0.000000D+00 E= 1.176110D+00 MO Center= 1.4D-05, 1.7D-03, 1.7D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.454933 1 Pt fxxz 38 1.400287 1 Pt fxxy 43 -0.545137 1 Pt fyyy 46 0.531388 1 Pt fzzz 45 0.401618 1 Pt fyzz 68 -0.314141 2 S pz 105 -0.314140 3 S pz 44 -0.312222 1 Pt fyyz 65 0.312464 2 S pz 102 0.312463 3 S pz Vector 79 Occ=0.000000D+00 E= 1.182993D+00 MO Center= 1.7D-05, -1.1D-02, -1.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.925705 1 Pt fxyy 42 -1.925705 1 Pt fxzz 41 -0.147743 1 Pt fxyz 27 0.077173 1 Pt dxz 26 -0.074272 1 Pt dxy 33 -0.061997 1 Pt dxz 32 0.059667 1 Pt dxy 75 0.055433 2 S dyy 77 -0.055433 2 S dzz 112 -0.055432 3 S dyy Vector 80 Occ=0.000000D+00 E= 1.227743D+00 MO Center= 6.5D-06, -1.4D-02, -1.3D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.378158 1 Pt s 5 10.781639 1 Pt s 4 -7.824218 1 Pt s 52 6.548345 2 S s 89 6.548295 3 S s 25 -4.469182 1 Pt dxx 34 -4.017780 1 Pt dyy 36 -4.017809 1 Pt dzz 31 -3.794603 1 Pt dxx 28 -3.344442 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.334052D+00 MO Center= 2.4D-05, 2.4D-02, 2.3D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.904845 2 S s 89 -5.904873 3 S s 16 2.117988 1 Pt px 78 -2.000445 2 S dxx 115 2.000452 3 S dxx 81 -1.969419 2 S dyy 83 -1.969414 2 S dzz 118 1.969426 3 S dyy 120 1.969421 3 S dzz 50 -0.810278 2 S s Vector 82 Occ=0.000000D+00 E= 1.464833D+00 MO Center= 8.0D-05, 2.3D-02, 2.2D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.994027 2 S pz 105 0.994054 3 S pz 67 0.955140 2 S py 104 -0.955166 3 S py 65 0.891741 2 S pz 102 -0.891766 3 S pz 64 -0.856855 2 S py 101 0.856879 3 S py 71 0.822111 2 S pz 108 -0.822130 3 S pz Vector 83 Occ=0.000000D+00 E= 1.464897D+00 MO Center= 8.8D-05, 2.0D-02, 2.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993784 2 S py 104 -0.993815 3 S py 68 0.954905 2 S pz 105 -0.954935 3 S pz 64 -0.891478 2 S py 101 0.891507 3 S py 65 -0.856602 2 S pz 102 0.856629 3 S pz 70 -0.821836 2 S py 107 0.821857 3 S py Vector 84 Occ=0.000000D+00 E= 1.478325D+00 MO Center= -5.4D-05, 2.8D-02, 2.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.942843 2 S py 104 0.942810 3 S py 68 0.907826 2 S pz 105 0.907794 3 S pz 64 -0.845413 2 S py 101 -0.845383 3 S py 65 -0.814015 2 S pz 102 -0.813986 3 S pz 38 -0.725140 1 Pt fxxy 39 -0.698210 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478425D+00 MO Center= -4.5D-05, 2.1D-02, 2.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942607 2 S pz 105 -0.942578 3 S pz 67 0.907599 2 S py 104 0.907572 3 S py 65 0.845233 2 S pz 102 0.845208 3 S pz 64 -0.813842 2 S py 101 -0.813817 3 S py 39 0.726379 1 Pt fxxz 38 -0.699401 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.532091D+00 MO Center= 1.3D-05, -3.6D-04, -3.4D-04, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.710112 1 Pt s 4 -11.531551 1 Pt s 31 -8.102659 1 Pt dxx 6 8.061832 1 Pt s 52 6.931450 2 S s 89 6.931431 3 S s 28 -6.433193 1 Pt dyy 30 -6.433196 1 Pt dzz 25 -3.925439 1 Pt dxx 34 -3.700094 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743122D+00 MO Center= 3.5D-05, 1.6D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.096470 2 S s 89 -3.096490 3 S s 16 1.503355 1 Pt px 69 1.414214 2 S px 106 1.414225 3 S px 66 -1.289133 2 S px 103 -1.289146 3 S px 81 -1.062963 2 S dyy 83 -1.062974 2 S dzz 118 1.062971 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825211D+00 MO Center= 4.3D-07, 1.9D-02, 1.9D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.733879 1 Pt s 4 -5.491829 1 Pt s 28 -3.723241 1 Pt dyy 30 -3.723268 1 Pt dzz 6 3.182656 1 Pt s 34 -1.947080 1 Pt dyy 36 -1.947076 1 Pt dzz 31 -1.816793 1 Pt dxx 25 -1.742745 1 Pt dxx 52 1.613987 2 S s Vector 89 Occ=0.000000D+00 E= 1.870954D+00 MO Center= 8.0D-05, 2.4D-02, 2.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.351311 2 S dyz 113 -1.351348 3 S dyz 82 -0.838729 2 S dyz 119 0.838753 3 S dyz 41 -0.357450 1 Pt fxyz 77 -0.026184 2 S dzz 114 0.026185 3 S dzz 75 0.025668 2 S dyy 112 -0.025669 3 S dyy Vector 90 Occ=0.000000D+00 E= 1.871125D+00 MO Center= 8.1D-05, 2.4D-02, 2.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675544 2 S dyy 77 -0.675544 2 S dzz 112 -0.675562 3 S dyy 114 0.675562 3 S dzz 81 -0.419385 2 S dyy 83 0.419385 2 S dzz 118 0.419397 3 S dyy 120 -0.419397 3 S dzz 40 -0.182759 1 Pt fxyy 42 0.182759 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883613D+00 MO Center= -4.5D-05, 2.3D-02, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356831 2 S dyz 113 1.356794 3 S dyz 82 -0.864386 2 S dyz 119 -0.864364 3 S dyz 35 0.234079 1 Pt dyz 29 -0.110248 1 Pt dyz 23 0.034918 1 Pt dyz 75 0.026196 2 S dyy 112 0.026196 3 S dyy 77 -0.025902 2 S dzz Vector 92 Occ=0.000000D+00 E= 1.883665D+00 MO Center= -4.6D-05, 2.3D-02, 2.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678410 2 S dyy 77 -0.678410 2 S dzz 112 0.678391 3 S dyy 114 -0.678391 3 S dzz 81 -0.432214 2 S dyy 83 0.432214 2 S dzz 118 -0.432203 3 S dyy 120 0.432203 3 S dzz 34 0.117162 1 Pt dyy 36 -0.117164 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959789D+00 MO Center= 3.4D-05, 2.1D-02, 2.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940530 2 S dxz 111 0.940537 3 S dxz 73 0.905096 2 S dxy 110 -0.905103 3 S dxy 39 -0.806415 1 Pt fxxz 38 0.776034 1 Pt fxxy 80 0.668176 2 S dxz 117 -0.668182 3 S dxz 79 -0.643003 2 S dxy 116 0.643009 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.960266D+00 MO Center= 3.5D-05, 2.1D-02, 2.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.939421 2 S dxy 110 -0.939429 3 S dxy 74 0.904029 2 S dxz 111 -0.904036 3 S dxz 38 0.803697 1 Pt fxxy 39 0.773418 1 Pt fxxz 79 -0.668118 2 S dxy 116 0.668124 3 S dxy 80 -0.642947 2 S dxz 117 0.642953 3 S dxz Vector 95 Occ=0.000000D+00 E= 2.025672D+00 MO Center= 5.5D-07, 2.3D-02, 2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991666 2 S dxz 111 -0.991659 3 S dxz 73 0.954299 2 S dxy 110 0.954292 3 S dxy 80 0.825012 2 S dxz 117 0.825007 3 S dxz 79 -0.793925 2 S dxy 116 -0.793920 3 S dxy 33 0.617810 1 Pt dxz 32 -0.594530 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025753D+00 MO Center= -5.8D-07, 2.2D-02, 2.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.991339 2 S dxy 110 0.991332 3 S dxy 74 0.953985 2 S dxz 111 0.953977 3 S dxz 79 -0.824875 2 S dxy 116 -0.824869 3 S dxy 80 -0.793793 2 S dxz 117 -0.793787 3 S dxz 32 -0.619514 1 Pt dxy 33 -0.596170 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173666D+00 MO Center= 1.6D-05, -2.6D-03, -2.5D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.278518 1 Pt pz 14 3.154206 1 Pt py 46 1.972338 1 Pt fzzz 44 1.958212 1 Pt fyyz 43 -1.898117 1 Pt fyyy 45 -1.882271 1 Pt fyzz 39 1.777103 1 Pt fxxz 38 -1.709721 1 Pt fxxy 12 0.666668 1 Pt pz 11 -0.641390 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.173720D+00 MO Center= 1.7D-05, -5.7D-03, -5.5D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.277390 1 Pt py 15 3.153120 1 Pt pz 43 -1.971510 1 Pt fyyy 45 -1.957175 1 Pt fyzz 46 -1.897329 1 Pt fzzz 44 -1.881247 1 Pt fyyz 38 -1.777760 1 Pt fxxy 39 -1.710353 1 Pt fxxz 11 -0.666400 1 Pt py 12 -0.641132 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.224167D+00 MO Center= 1.9D-05, 1.9D-02, 1.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.981055 1 Pt px 52 1.470475 2 S s 89 -1.470479 3 S s 13 1.350636 1 Pt px 59 1.059349 2 S s 96 -1.059344 3 S s 51 -0.739927 2 S s 88 0.739925 3 S s 78 0.734817 2 S dxx 115 -0.734815 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.367234D+00 MO Center= 1.3D-05, 8.5D-03, 8.2D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.768409 1 Pt s 4 -4.353120 1 Pt s 28 -3.449308 1 Pt dyy 30 -3.449331 1 Pt dzz 52 -2.545515 2 S s 89 -2.545509 3 S s 66 -1.686556 2 S px 103 1.686549 3 S px 6 1.631035 1 Pt s 25 -1.495187 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508777D+00 MO Center= 2.1D-05, -1.9D-03, -1.9D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.157991 1 Pt px 40 -3.991208 1 Pt fxyy 42 -3.991253 1 Pt fxzz 37 -2.963619 1 Pt fxxx 10 -1.809084 1 Pt px 16 -0.780148 1 Pt px 66 0.672095 2 S px 103 0.672101 3 S px 78 0.638095 2 S dxx 115 -0.638101 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.541074D+00 MO Center= 1.4D-05, 3.5D-03, 3.3D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.610505 1 Pt s 25 -6.328105 1 Pt dxx 28 -5.484117 1 Pt dyy 30 -5.484108 1 Pt dzz 3 -4.491536 1 Pt s 31 -3.369476 1 Pt dxx 6 2.225440 1 Pt s 34 -2.158631 1 Pt dyy 36 -2.158632 1 Pt dzz 52 1.331573 2 S s Vector 103 Occ=0.000000D+00 E= 3.604849D+00 MO Center= 6.1D-05, 2.3D-02, 2.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.952802 1 Pt s 6 5.910612 1 Pt s 51 5.537077 2 S s 88 5.537179 3 S s 52 5.256771 2 S s 89 5.256876 3 S s 4 -4.472812 1 Pt s 28 -2.718439 1 Pt dyy 30 -2.718443 1 Pt dzz 31 -2.579335 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619261D+00 MO Center= -2.6D-05, 2.2D-02, 2.1D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712503 2 S s 89 -5.712401 3 S s 51 5.417295 2 S s 88 -5.417191 3 S s 81 -2.586578 2 S dyy 83 -2.586571 2 S dzz 118 2.586531 3 S dyy 120 2.586524 3 S dzz 78 -2.488204 2 S dxx 115 2.488156 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198986D+01 MO Center= 6.4D-05, 2.4D-02, 2.3D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649670 2 S s 88 3.649744 3 S s 5 2.666749 1 Pt s 6 2.469725 1 Pt s 52 2.406692 2 S s 89 2.406743 3 S s 49 -2.251151 2 S s 86 -2.251197 3 S s 4 -1.862660 1 Pt s 72 -1.687823 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200752D+01 MO Center= -3.0D-05, 2.3D-02, 2.3D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629822 2 S s 88 -3.629748 3 S s 52 2.580232 2 S s 89 -2.580182 3 S s 49 -2.252272 2 S s 86 2.252226 3 S s 72 -1.708158 2 S dxx 75 -1.700642 2 S dyy 77 -1.700643 2 S dzz 109 1.708124 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313663D+01 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.031383 1 Pt s 3 -13.984796 1 Pt s 19 -11.334407 1 Pt dxx 22 -11.375470 1 Pt dyy 24 -11.375471 1 Pt dzz 2 -6.333247 1 Pt s 1 2.405418 1 Pt s 5 1.788735 1 Pt s 25 -0.840905 1 Pt dxx 6 -0.809839 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701114D+01 MO Center= 1.0D-04, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700380 2 S pz 95 -0.700406 3 S pz 57 0.673904 2 S py 94 0.673929 3 S py 55 0.617283 2 S pz 92 0.617306 3 S pz 54 -0.593949 2 S py 91 -0.593970 3 S py 65 0.479594 2 S pz 102 0.479611 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701116D+01 MO Center= 1.1D-04, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700197 2 S py 94 0.700224 3 S py 58 0.673728 2 S pz 95 0.673754 3 S pz 54 -0.617121 2 S py 91 -0.617144 3 S py 55 -0.593792 2 S pz 92 -0.593815 3 S pz 64 -0.479473 2 S py 101 -0.479491 3 S py Vector 110 Occ=0.000000D+00 E= 1.702055D+01 MO Center= -6.7D-05, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700949 2 S pz 95 0.700923 3 S pz 57 0.674459 2 S py 94 -0.674434 3 S py 55 0.617368 2 S pz 92 -0.617345 3 S pz 54 -0.594036 2 S py 91 0.594015 3 S py 65 0.481921 2 S pz 102 -0.481904 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702059D+01 MO Center= -7.2D-05, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700904 2 S py 94 -0.700877 3 S py 58 0.674416 2 S pz 95 -0.674390 3 S pz 54 -0.617326 2 S py 91 0.617302 3 S py 55 -0.593996 2 S pz 92 0.593974 3 S pz 64 -0.481900 2 S py 101 0.481881 3 S py Vector 112 Occ=0.000000D+00 E= 1.715218D+01 MO Center= 2.5D-05, 2.4D-02, 2.3D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984306 2 S px 93 0.984310 3 S px 53 -0.857898 2 S px 90 -0.857901 3 S px 63 -0.721595 2 S px 100 -0.721597 3 S px 66 0.504651 2 S px 103 0.504653 3 S px 13 0.395365 1 Pt px 69 -0.274488 2 S px Vector 113 Occ=0.000000D+00 E= 1.736327D+01 MO Center= 9.4D-06, 2.3D-02, 2.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 1.001419 2 S px 93 -1.001416 3 S px 31 -0.908792 1 Pt dxx 52 0.873286 2 S s 89 0.873285 3 S s 53 -0.859675 2 S px 90 0.859672 3 S px 63 -0.806054 2 S px 100 0.806051 3 S px 66 0.770505 2 S px Vector 114 Occ=0.000000D+00 E= 4.935449D+01 MO Center= 1.7D-05, -3.8D-03, -3.7D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100980 1 Pt pz 11 2.984385 1 Pt py 9 2.351673 1 Pt pz 8 -2.263252 1 Pt py 44 2.015220 1 Pt fyyz 46 2.015183 1 Pt fzzz 39 2.001497 1 Pt fxxz 43 -1.939412 1 Pt fyyy 45 -1.939454 1 Pt fyzz 38 -1.926242 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935540D+01 MO Center= 1.7D-05, -3.7D-03, -3.6D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100855 1 Pt py 12 2.984265 1 Pt pz 8 -2.351681 1 Pt py 9 -2.263260 1 Pt pz 43 -2.015424 1 Pt fyyy 45 -2.015455 1 Pt fyzz 38 -2.001601 1 Pt fxxy 44 -1.939679 1 Pt fyyz 46 -1.939644 1 Pt fzzz 39 -1.926343 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026997D+01 MO Center= 1.7D-05, -3.9D-03, -3.8D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121079 1 Pt px 13 3.338372 1 Pt px 7 -3.274295 1 Pt px 40 -3.156832 1 Pt fxyy 42 -3.156837 1 Pt fxzz 37 -3.048984 1 Pt fxxx 16 -0.442306 1 Pt px 59 -0.344938 2 S s 96 0.344937 3 S s 52 0.237430 2 S s Vector 117 Occ=0.000000D+00 E= 7.955819D+01 MO Center= 1.7D-05, -3.9D-03, -3.7D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389699 1 Pt s 2 -9.888199 1 Pt s 19 -9.581120 1 Pt dxx 22 -9.593396 1 Pt dyy 24 -9.593396 1 Pt dzz 3 -9.029671 1 Pt s 1 4.699927 1 Pt s 5 -1.058115 1 Pt s 6 -0.705309 1 Pt s 31 0.329537 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942346D+02 MO Center= 6.9D-05, 2.4D-02, 2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378223 2 S s 85 1.378254 3 S s 49 -1.226923 2 S s 86 -1.226951 3 S s 47 -1.098502 2 S s 84 -1.098526 3 S s 51 0.832426 2 S s 88 0.832444 3 S s 5 0.611866 1 Pt s 50 0.610504 2 S s Vector 119 Occ=0.000000D+00 E= 1.942518D+02 MO Center= -3.4D-05, 2.4D-02, 2.3D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378407 2 S s 85 -1.378376 3 S s 49 -1.227801 2 S s 86 1.227774 3 S s 47 -1.098559 2 S s 84 1.098534 3 S s 51 0.827569 2 S s 88 -0.827551 3 S s 50 0.607880 2 S s 87 -0.607866 3 S s Vector 120 Occ=0.000000D+00 E= 2.982059D+02 MO Center= 1.7D-05, -3.8D-03, -3.7D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.689992 1 Pt s 2 -4.557552 1 Pt s 19 -3.883841 1 Pt dxx 22 -3.888047 1 Pt dyy 24 -3.888047 1 Pt dzz 3 -3.530636 1 Pt s 1 3.417343 1 Pt s 5 -0.514576 1 Pt s 6 -0.285857 1 Pt s 28 0.152635 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 10 7 9 5 6 overlap 1.000 1.000 1.000 1.000 0.999 0.999 0.999 0.999 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.931 0.930 0.990 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.991 0.998 0.999 0.928 0.928 0.994 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.989 0.997 0.991 0.995 0.996 0.995 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.997 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.996 0.996 0.950 0.968 0.935 0.954 0.956 0.983 0.999 0.997 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.995 0.998 0.997 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.996 0.999 0.996 0.966 0.968 1.000 0.999 0.949 0.968 0.981 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7598 (Exact = 3.7500) center of mass -------------- x = 0.00003171 y = 0.00565544 z = 0.00544249 moments of inertia (a.u.) ------------------ 0.253317572234 0.000160004327 0.000153979559 0.000160004327 1229.374970060900 -0.126565552752 0.000153979559 -0.126565552752 1229.384687870795 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000038 -0.000838 -0.000737 0.001614 1 0 1 0 0.018195 -0.721712 -0.569881 1.309787 1 0 0 1 0.017510 -0.694537 -0.548422 1.260469 2 2 0 0 -18.683778 -353.740205 -280.107081 615.163508 2 1 1 0 0.000013 0.000040 0.000012 -0.000039 2 1 0 1 0.000012 0.000038 0.000012 -0.000037 2 0 2 0 -32.669885 -19.140498 -13.595163 0.065776 2 0 1 1 0.002364 -0.032501 -0.028435 0.063299 2 0 0 2 -32.670066 -19.138002 -13.592979 0.060916 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000031 -0.007252 -0.006979 -0.000000 -0.000109 -0.000105 2 S -4.384469 0.045011 0.043316 0.000085 0.000055 0.000053 3 S 4.384535 0.045010 0.043315 -0.000084 0.000054 0.000052 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.03 | 0.72 | ---------------------------------------- | WALL | 0.04 | 0.81 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 7 -915.43300238 -3.1D-06 0.00011 0.00007 0.00415 0.00732 167.8 ok ok NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 169.0 Time prior to 1st pass: 169.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4329883054 -1.08D+03 6.99D-05 1.54D-04 170.1 7.23D-05 7.47D-06 d= 0,ls=0.0,diis 2 -915.4330031893 -1.49D-05 1.07D-05 2.58D-07 171.0 2.41D-05 4.22D-07 d= 0,ls=0.0,diis 3 -915.4330046518 -1.46D-06 5.63D-06 2.12D-07 171.8 1.00D-05 2.38D-07 d= 0,ls=0.0,diis 4 -915.4330048694 -2.18D-07 5.24D-06 1.89D-07 172.7 1.18D-05 2.23D-07 d= 0,ls=0.0,diis 5 -915.4330051283 -2.59D-07 1.20D-06 1.01D-08 173.6 2.25D-06 1.52D-08 Total DFT energy = -915.433005128288 One electron energy = -1616.106768153337 Coulomb energy = 602.869111148711 Exchange-Corr. energy = -62.736976735335 Nuclear repulsion energy = 160.541628611673 Numeric. integr. density = 48.999999981903 Total iterative time = 4.6s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914954D+01 MO Center= 1.8D+00, 2.1D-02, 2.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.613629 3 S s 84 0.385436 3 S s 48 -0.226706 2 S s 47 -0.142400 2 S s Vector 2 Occ=1.000000D+00 E=-8.914954D+01 MO Center= -1.8D+00, 2.1D-02, 2.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.613630 2 S s 47 0.385436 2 S s 85 0.226706 3 S s 84 0.142399 3 S s Vector 3 Occ=1.000000D+00 E=-8.228890D+00 MO Center= 3.0D-01, 2.1D-02, 2.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.442932 3 S s 86 0.392931 3 S s 50 -0.388246 2 S s 49 -0.344425 2 S s 85 -0.241195 3 S s 48 0.211421 2 S s 84 -0.089983 3 S s 47 0.078876 2 S s Vector 4 Occ=1.000000D+00 E=-8.228889D+00 MO Center= -3.0D-01, 2.1D-02, 2.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.442996 2 S s 49 0.392938 2 S s 87 0.388319 3 S s 86 0.344434 3 S s 48 -0.241196 2 S s 85 -0.211422 3 S s 47 -0.089984 2 S s 84 -0.078876 3 S s Vector 5 Occ=1.000000D+00 E=-6.195906D+00 MO Center= 6.0D-01, 2.1D-02, 2.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.403872 3 S pz 94 0.388552 3 S py 58 0.310508 2 S pz 57 -0.298729 2 S py 92 -0.216284 3 S pz 91 0.208080 3 S py 55 0.166286 2 S pz 54 -0.159978 2 S py 102 -0.033937 3 S pz 101 0.032650 3 S py Vector 6 Occ=1.000000D+00 E=-6.195906D+00 MO Center= -6.0D-01, 2.1D-02, 2.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.403872 2 S pz 57 0.388560 2 S py 95 -0.310509 3 S pz 94 0.298737 3 S py 55 -0.216282 2 S pz 54 0.208082 2 S py 92 -0.166283 3 S pz 91 0.159979 3 S py 65 -0.033919 2 S pz 64 0.032633 2 S py Vector 7 Occ=1.000000D+00 E=-6.195904D+00 MO Center= 6.3D-01, 2.1D-02, 2.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.406431 3 S py 95 0.391014 3 S pz 57 -0.306980 2 S py 58 -0.295334 2 S pz 91 0.217655 3 S py 92 0.209398 3 S pz 54 -0.164396 2 S py 55 -0.158160 2 S pz 101 0.034152 3 S py 102 0.032857 3 S pz Vector 8 Occ=1.000000D+00 E=-6.195903D+00 MO Center= -6.3D-01, 2.1D-02, 2.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.406431 2 S py 58 0.391022 2 S pz 94 0.306981 3 S py 95 0.295342 3 S pz 54 0.217652 2 S py 55 0.209400 2 S pz 91 0.164394 3 S py 92 0.158161 3 S pz 64 0.034134 2 S py 65 0.032840 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182339D+00 MO Center= 4.5D-02, 2.1D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.504608 3 S px 56 0.494991 2 S px 90 -0.270196 3 S px 53 0.265048 2 S px 100 -0.042899 3 S px 63 0.042093 2 S px Vector 10 Occ=1.000000D+00 E=-6.182331D+00 MO Center= -4.5D-02, 2.1D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.504717 2 S px 93 0.495101 3 S px 53 0.270186 2 S px 90 0.265038 3 S px 63 0.042275 2 S px 100 0.041457 3 S px Vector 11 Occ=1.000000D+00 E=-4.201010D+00 MO Center= 1.7D-05, 1.0D-03, 9.7D-04, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032321 1 Pt s 2 -0.902033 1 Pt s 4 0.308764 1 Pt s 1 0.305196 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451077D+00 MO Center= 1.7D-05, 1.1D-03, 1.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489613 1 Pt px 7 0.457788 1 Pt px 13 0.122869 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.430764D+00 MO Center= 1.7D-05, 1.0D-03, 9.8D-04, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355327 1 Pt py 12 0.341957 1 Pt pz 8 0.331129 1 Pt py 9 0.318670 1 Pt pz 14 0.086137 1 Pt py 15 0.082896 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430736D+00 MO Center= 1.7D-05, 1.0D-03, 9.8D-04, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355325 1 Pt pz 11 -0.341956 1 Pt py 9 0.331128 1 Pt pz 8 -0.318669 1 Pt py 15 0.086140 1 Pt pz 14 -0.082898 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767972D-01 MO Center= 3.5D-05, 1.9D-02, 1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509719 2 S s 88 0.509724 3 S s 50 -0.256897 2 S s 87 -0.256899 3 S s 52 0.199999 2 S s 89 0.200001 3 S s 49 -0.156134 2 S s 86 -0.156136 3 S s 3 -0.119896 1 Pt s 25 0.091784 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.614105D-01 MO Center= -4.6D-07, 2.1D-02, 2.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530304 2 S s 88 -0.530300 3 S s 50 -0.265784 2 S s 87 0.265782 3 S s 52 0.198519 2 S s 89 -0.198518 3 S s 49 -0.161684 2 S s 86 0.161683 3 S s 48 0.075076 2 S s 85 -0.075075 3 S s Vector 17 Occ=1.000000D+00 E=-6.365628D-01 MO Center= 1.9D-05, 1.4D-02, 1.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.366848 1 Pt dxx 66 0.308581 2 S px 103 -0.308582 3 S px 25 0.243821 1 Pt dxx 3 -0.223528 1 Pt s 22 -0.197732 1 Pt dyy 24 -0.197735 1 Pt dzz 63 0.153534 2 S px 100 -0.153534 3 S px 51 -0.147482 2 S s Vector 18 Occ=1.000000D+00 E=-6.035494D-01 MO Center= 1.6D-05, 1.0D-02, 9.6D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.567163 1 Pt dxy 21 0.545835 1 Pt dxz 26 0.296076 1 Pt dxy 27 0.284942 1 Pt dxz 67 -0.220429 2 S py 104 0.220430 3 S py 68 -0.212140 2 S pz 105 0.212141 3 S pz 64 -0.106553 2 S py 101 0.106554 3 S py Vector 19 Occ=1.000000D+00 E=-6.035200D-01 MO Center= 2.0D-05, 1.1D-02, 1.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.567032 1 Pt dxz 20 0.545709 1 Pt dxy 27 -0.296034 1 Pt dxz 26 0.284902 1 Pt dxy 68 0.220676 2 S pz 105 -0.220677 3 S pz 67 -0.212378 2 S py 104 0.212378 3 S py 65 0.106673 2 S pz 102 -0.106673 3 S pz Vector 20 Occ=1.000000D+00 E=-5.576677D-01 MO Center= 1.2D-05, 2.4D-02, 2.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.325477 2 S pz 105 -0.325476 3 S pz 67 0.313243 2 S py 104 0.313242 3 S py 65 -0.156888 2 S pz 102 -0.156888 3 S pz 64 0.150991 2 S py 101 0.150991 3 S py 71 -0.127403 2 S pz 108 -0.127403 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576514D-01 MO Center= 2.2D-05, 2.3D-02, 2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325625 2 S py 104 0.325625 3 S py 68 0.313385 2 S pz 105 0.313386 3 S pz 64 0.156966 2 S py 101 0.156967 3 S py 65 0.151066 2 S pz 102 0.151067 3 S pz 70 0.127437 2 S py 107 0.127437 3 S py Vector 22 Occ=1.000000D+00 E=-5.412208D-01 MO Center= 2.5D-05, -3.1D-03, -3.0D-03, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.605312 1 Pt dyy 24 -0.605312 1 Pt dzz 28 0.297293 1 Pt dyy 30 -0.297293 1 Pt dzz 34 0.099888 1 Pt dyy 36 -0.099888 1 Pt dzz 23 -0.046440 1 Pt dyz Vector 23 Occ=1.000000D+00 E=-5.371902D-01 MO Center= 1.9D-05, 2.4D-02, 2.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.444060 2 S px 103 0.444060 3 S px 63 0.209086 2 S px 100 0.209086 3 S px 69 0.165316 2 S px 106 0.165315 3 S px 16 -0.157080 1 Pt px 10 0.149624 1 Pt px 56 -0.144416 2 S px 93 -0.144416 3 S px Vector 24 Occ=1.000000D+00 E=-4.933201D-01 MO Center= 1.2D-05, 1.2D-02, 1.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.655102 1 Pt dxz 20 0.630501 1 Pt dxy 27 -0.322600 1 Pt dxz 26 0.310485 1 Pt dxy 68 -0.249555 2 S pz 105 0.249554 3 S pz 67 0.240184 2 S py 104 -0.240182 3 S py 65 -0.122579 2 S pz 102 0.122578 3 S pz Vector 25 Occ=1.000000D+00 E=-4.932946D-01 MO Center= 9.7D-06, 6.7D-03, 6.5D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.654938 1 Pt dxy 21 0.630344 1 Pt dxz 26 0.322543 1 Pt dxy 27 0.310431 1 Pt dxz 67 0.249218 2 S py 104 -0.249215 3 S py 68 0.239860 2 S pz 105 -0.239856 3 S pz 64 0.122419 2 S py 101 -0.122417 3 S py Vector 26 Occ=1.000000D+00 E=-4.883404D-01 MO Center= 1.5D-05, 1.5D-03, 1.5D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500504 1 Pt s 19 -0.501466 1 Pt dxx 3 -0.392751 1 Pt s 25 -0.248593 1 Pt dxx 22 0.235266 1 Pt dyy 24 0.235288 1 Pt dzz 2 0.230634 1 Pt s 6 0.200981 1 Pt s 28 0.138451 1 Pt dyy 30 0.138462 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.153773D-01 MO Center= 1.9D-05, 1.1D-04, 1.1D-04, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170572 1 Pt dyz 29 0.599515 1 Pt dyz 35 0.265413 1 Pt dyz 82 0.026689 2 S dyz 119 0.026689 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.243916D-01 MO Center= 1.8D-05, -1.5D-02, -1.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.134124 1 Pt s 5 0.699959 1 Pt s 3 -0.355010 1 Pt s 19 0.335748 1 Pt dxx 69 -0.333669 2 S px 106 0.333669 3 S px 66 -0.314978 2 S px 103 0.314978 3 S px 52 -0.239880 2 S s 89 -0.239879 3 S s Vector 29 Occ=0.000000D+00 E=-1.803630D-01 MO Center= 1.7D-05, 9.9D-04, 9.5D-04, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743310 1 Pt pz 17 0.715213 1 Pt py 15 -0.231985 1 Pt pz 14 0.223216 1 Pt py 12 0.198320 1 Pt pz 11 -0.190824 1 Pt py 80 -0.117985 2 S dxz 117 0.117985 3 S dxz 71 0.113594 2 S pz 79 0.113525 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.803134D-01 MO Center= 1.7D-05, 3.1D-02, 3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.743038 1 Pt py 18 0.714951 1 Pt pz 14 0.231715 1 Pt py 15 0.222956 1 Pt pz 11 -0.198135 1 Pt py 12 -0.190645 1 Pt pz 79 0.117699 2 S dxy 116 -0.117699 3 S dxy 70 -0.113664 2 S py 80 0.113250 2 S dxz Vector 31 Occ=0.000000D+00 E=-1.205766D-01 MO Center= 2.8D-05, 2.9D-03, 2.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.499417 2 S s 96 -1.499426 3 S s 16 0.529028 1 Pt px 69 0.309334 2 S px 106 0.309337 3 S px 51 -0.297861 2 S s 88 0.297862 3 S s 52 -0.265310 2 S s 89 0.265311 3 S s 50 0.099470 2 S s Vector 32 Occ=0.000000D+00 E=-1.116825D-01 MO Center= 6.7D-06, 1.6D-02, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.483508 2 S s 96 1.483501 3 S s 31 -0.737586 1 Pt dxx 4 -0.645925 1 Pt s 34 -0.486623 1 Pt dyy 36 -0.486622 1 Pt dzz 69 0.482521 2 S px 106 -0.482519 3 S px 6 -0.401157 1 Pt s 3 0.398683 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.089083D-02 MO Center= 4.4D-05, -3.2D-03, -3.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.819999 2 S py 98 0.820003 3 S py 62 0.789537 2 S pz 99 0.789541 3 S pz 17 -0.596778 1 Pt py 18 -0.574608 1 Pt pz 6 -0.207030 1 Pt s 70 -0.200472 2 S py 107 -0.200474 3 S py 71 -0.193025 2 S pz Vector 34 Occ=0.000000D+00 E=-7.087057D-02 MO Center= 3.5D-05, 3.0D-02, 2.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.822294 2 S pz 99 -0.822299 3 S pz 61 0.791745 2 S py 98 0.791750 3 S py 18 0.597651 1 Pt pz 17 -0.575448 1 Pt py 71 0.201250 2 S pz 108 0.201251 3 S pz 70 -0.193773 2 S py 107 -0.193774 3 S py Vector 35 Occ=0.000000D+00 E=-6.436679D-02 MO Center= -2.0D-06, 7.0D-02, 6.7D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.416962 1 Pt s 60 -1.384582 2 S px 97 1.384579 3 S px 59 -0.438674 2 S s 96 -0.438668 3 S s 69 0.403398 2 S px 106 -0.403400 3 S px 52 0.317748 2 S s 89 0.317751 3 S s 66 0.152710 2 S px Vector 36 Occ=0.000000D+00 E=-6.236503D-02 MO Center= 3.0D-05, 3.1D-02, 3.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.791955 2 S py 98 -0.791957 3 S py 62 0.763321 2 S pz 99 -0.763322 3 S pz 70 -0.226312 2 S py 107 0.226313 3 S py 71 -0.218130 2 S pz 108 0.218130 3 S pz 67 -0.114052 2 S py 104 0.114052 3 S py Vector 37 Occ=0.000000D+00 E=-6.235287D-02 MO Center= -4.6D-07, 2.2D-02, 2.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.792252 2 S pz 99 0.792247 3 S pz 61 0.763605 2 S py 98 -0.763600 3 S py 71 0.226622 2 S pz 108 -0.226621 3 S pz 70 -0.218427 2 S py 107 0.218426 3 S py 68 0.114119 2 S pz 105 -0.114119 3 S pz Vector 38 Occ=0.000000D+00 E=-5.351327D-02 MO Center= -3.4D-06, 4.3D-02, 4.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983982 2 S s 96 -1.983976 3 S s 16 1.822344 1 Pt px 60 1.739686 2 S px 97 1.739677 3 S px 52 0.224960 2 S s 89 -0.224963 3 S s 78 -0.204365 2 S dxx 115 0.204365 3 S dxx 69 0.190034 2 S px Vector 39 Occ=0.000000D+00 E= 2.360210D-02 MO Center= 1.5D-05, -4.1D-02, -3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.664227 1 Pt px 59 4.234269 2 S s 96 -4.234272 3 S s 69 1.725223 2 S px 106 1.725219 3 S px 52 1.414761 2 S s 89 -1.414751 3 S s 60 0.669103 2 S px 97 0.669108 3 S px 78 -0.256233 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.091537D-02 MO Center= 1.8D-05, 6.9D-03, 6.6D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.790850 1 Pt dyy 36 -0.790850 1 Pt dzz 81 0.274517 2 S dyy 83 -0.274517 2 S dzz 118 0.274517 3 S dyy 120 -0.274517 3 S dzz 28 -0.262919 1 Pt dyy 30 0.262919 1 Pt dzz 22 -0.206239 1 Pt dyy 24 0.206238 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.744493D-02 MO Center= 1.8D-05, 7.4D-03, 7.2D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543485 1 Pt dyz 82 0.575443 2 S dyz 119 0.575445 3 S dyz 29 -0.557447 1 Pt dyz 23 -0.437694 1 Pt dyz 76 0.137044 2 S dyz 113 0.137044 3 S dyz 34 0.032539 1 Pt dyy 36 -0.026668 1 Pt dzz Vector 42 Occ=0.000000D+00 E= 4.688674D-02 MO Center= 1.3D-05, -2.6D-02, -2.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.421768 1 Pt s 59 -5.954378 2 S s 96 -5.954340 3 S s 4 -3.388189 1 Pt s 60 -3.190011 2 S px 97 3.190003 3 S px 34 -3.050151 1 Pt dyy 36 -3.050208 1 Pt dzz 31 -2.705129 1 Pt dxx 25 -1.722783 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.886321D-02 MO Center= 1.9D-05, 1.1D-02, 1.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347322 1 Pt dxz 32 1.296597 1 Pt dxy 71 -0.478242 2 S pz 108 0.478242 3 S pz 70 0.460237 2 S py 107 -0.460237 3 S py 27 0.397115 1 Pt dxz 80 0.392254 2 S dxz 117 0.392255 3 S dxz 26 -0.382164 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.899173D-02 MO Center= 2.2D-05, 3.3D-02, 3.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.346886 1 Pt dxy 33 1.296178 1 Pt dxz 70 0.477348 2 S py 107 -0.477347 3 S py 16 0.464417 1 Pt px 71 0.459376 2 S pz 108 -0.459375 3 S pz 26 -0.396499 1 Pt dxy 79 -0.391673 2 S dxy 116 -0.391675 3 S dxy Vector 45 Occ=0.000000D+00 E= 1.137227D-01 MO Center= 2.1D-05, 2.2D-02, 2.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.543342 2 S dyy 83 -0.543342 2 S dzz 118 -0.543343 3 S dyy 120 0.543343 3 S dzz 75 0.124822 2 S dyy 77 -0.124822 2 S dzz 112 -0.124822 3 S dyy 114 0.124822 3 S dzz 40 -0.064587 1 Pt fxyy 42 0.064587 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.137897D-01 MO Center= 2.0D-05, 2.2D-02, 2.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.086760 2 S dyz 119 -1.086762 3 S dyz 76 0.249678 2 S dyz 113 -0.249679 3 S dyz 41 -0.124904 1 Pt fxyz Vector 47 Occ=0.000000D+00 E= 1.142215D-01 MO Center= 3.3D-05, 2.0D-02, 1.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.390973 1 Pt s 52 -3.281379 2 S s 89 -3.281385 3 S s 69 -2.618825 2 S px 106 2.618832 3 S px 60 1.990509 2 S px 97 -1.990527 3 S px 6 -1.527386 1 Pt s 4 -1.461496 1 Pt s 31 1.432374 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271376D-01 MO Center= 2.0D-06, 1.5D-02, 1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.679657 2 S s 96 -2.679649 3 S s 16 2.426222 1 Pt px 60 2.327832 2 S px 97 2.327821 3 S px 69 -1.163150 2 S px 106 -1.163136 3 S px 52 -0.816082 2 S s 89 0.816058 3 S s 13 -0.775558 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.314958D-01 MO Center= 2.2D-05, 2.2D-02, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.272642 2 S pz 108 -1.272645 3 S pz 70 1.219059 2 S py 107 1.219062 3 S py 62 0.868145 2 S pz 99 0.868148 3 S pz 61 -0.831589 2 S py 98 -0.831591 3 S py 68 0.424875 2 S pz 105 0.424876 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315017D-01 MO Center= 2.1D-05, 6.2D-02, 6.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.270924 2 S py 107 1.270927 3 S py 71 1.217399 2 S pz 108 1.217401 3 S pz 61 -0.867955 2 S py 98 -0.867957 3 S py 62 -0.831405 2 S pz 99 -0.831407 3 S pz 67 -0.424176 2 S py 104 -0.424177 3 S py Vector 51 Occ=0.000000D+00 E= 1.572219D-01 MO Center= 1.3D-05, 2.1D-02, 2.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.458763 2 S pz 108 1.458762 3 S pz 70 1.402060 2 S py 107 -1.402060 3 S py 62 1.151668 2 S pz 99 -1.151666 3 S pz 61 -1.106902 2 S py 98 1.106900 3 S py 68 0.459522 2 S pz 105 -0.459522 3 S pz Vector 52 Occ=0.000000D+00 E= 1.572428D-01 MO Center= 5.0D-06, 3.3D-02, 3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.458308 2 S py 107 -1.458302 3 S py 71 1.401622 2 S pz 108 -1.401616 3 S pz 61 -1.151067 2 S py 98 1.151067 3 S py 62 -1.106324 2 S pz 99 1.106323 3 S pz 67 -0.459351 2 S py 104 0.459348 3 S py Vector 53 Occ=0.000000D+00 E= 1.651857D-01 MO Center= 4.9D-05, 4.0D-02, 3.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.503559 1 Pt s 4 -3.979793 1 Pt s 31 -3.269864 1 Pt dxx 28 -1.904235 1 Pt dyy 30 -1.903903 1 Pt dzz 34 -1.864431 1 Pt dyy 36 -1.865479 1 Pt dzz 25 -1.729049 1 Pt dxx 69 1.727271 2 S px 106 -1.727289 3 S px Vector 54 Occ=0.000000D+00 E= 1.693552D-01 MO Center= 1.6D-05, -3.7D-02, -3.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.761886 1 Pt pz 17 0.733199 1 Pt py 80 0.674728 2 S dxz 117 -0.674728 3 S dxz 79 -0.649322 2 S dxy 116 0.649322 3 S dxy 15 0.457140 1 Pt pz 14 -0.439927 1 Pt py 71 0.384755 2 S pz 108 0.384747 3 S pz Vector 55 Occ=0.000000D+00 E= 1.697287D-01 MO Center= 1.2D-06, -3.8D-02, -3.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.857387 1 Pt s 4 -1.163921 1 Pt s 31 -0.818280 1 Pt dxx 17 0.731993 1 Pt py 18 0.704432 1 Pt pz 79 -0.654046 2 S dxy 116 0.654048 3 S dxy 6 0.628107 1 Pt s 80 -0.629421 2 S dxz 117 0.629422 3 S dxz Vector 56 Occ=0.000000D+00 E= 1.758915D-01 MO Center= 1.2D-05, 7.0D-02, 6.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.643627 1 Pt dyy 36 -0.643630 1 Pt dzz 81 -0.467784 2 S dyy 83 0.467785 2 S dzz 118 -0.467782 3 S dyy 120 0.467783 3 S dzz 28 -0.178006 1 Pt dyy 30 0.178003 1 Pt dzz 18 -0.142408 1 Pt pz 17 0.137054 1 Pt py Vector 57 Occ=0.000000D+00 E= 1.785843D-01 MO Center= 1.1D-05, 5.5D-02, 5.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.344902 1 Pt dyz 82 -0.928058 2 S dyz 119 -0.928054 3 S dyz 29 -0.397876 1 Pt dyz 23 -0.271041 1 Pt dyz 76 -0.219588 2 S dyz 113 -0.219588 3 S dyz 17 0.102468 1 Pt py 18 0.098616 1 Pt pz 79 -0.095275 2 S dxy Vector 58 Occ=0.000000D+00 E= 1.828598D-01 MO Center= 1.1D-05, 3.8D-02, 3.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.502229 1 Pt px 59 1.997704 2 S s 96 -1.997697 3 S s 69 1.952361 2 S px 106 1.952353 3 S px 52 -0.879636 2 S s 89 0.879642 3 S s 78 0.558646 2 S dxx 115 -0.558645 3 S dxx 66 -0.531670 2 S px Vector 59 Occ=0.000000D+00 E= 3.474504D-01 MO Center= 6.5D-05, -4.4D-02, -4.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.970809 1 Pt px 52 7.761551 2 S s 89 -7.761797 3 S s 59 3.613943 2 S s 96 -3.613552 3 S s 69 2.813173 2 S px 106 2.813244 3 S px 51 -2.084978 2 S s 88 2.085059 3 S s 81 -1.310090 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.494554D-01 MO Center= -3.3D-05, -1.7D-02, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.806714 1 Pt s 5 9.171927 1 Pt s 4 -8.173295 1 Pt s 34 -6.262087 1 Pt dyy 36 -6.262105 1 Pt dzz 59 -5.435800 2 S s 96 -5.436078 3 S s 31 -5.062571 1 Pt dxx 25 -3.919340 1 Pt dxx 52 3.715566 2 S s Vector 61 Occ=0.000000D+00 E= 3.763219D-01 MO Center= 2.0D-05, 4.2D-03, 4.0D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.020054 1 Pt pz 14 1.944059 1 Pt py 12 0.843160 1 Pt pz 11 -0.811440 1 Pt py 18 0.733486 1 Pt pz 17 -0.705892 1 Pt py 62 -0.473529 2 S pz 99 -0.473532 3 S pz 39 0.461134 1 Pt fxxz 61 0.455715 2 S py Vector 62 Occ=0.000000D+00 E= 3.764921D-01 MO Center= 1.4D-05, -2.4D-02, -2.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.649167 1 Pt s 14 -2.005194 1 Pt py 15 -1.929759 1 Pt pz 5 1.350892 1 Pt s 4 -1.068538 1 Pt s 11 0.836905 1 Pt py 12 0.805421 1 Pt pz 34 -0.774519 1 Pt dyy 36 -0.774430 1 Pt dzz 17 0.732896 1 Pt py Vector 63 Occ=0.000000D+00 E= 4.014508D-01 MO Center= 1.4D-05, 7.2D-03, 6.9D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.153692 1 Pt dxz 32 2.072614 1 Pt dxy 71 -0.946731 2 S pz 108 0.946728 3 S pz 70 0.911091 2 S py 107 -0.911088 3 S py 80 -0.812986 2 S dxz 117 -0.812985 3 S dxz 79 0.782381 2 S dxy 116 0.782379 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.018140D-01 MO Center= 1.7D-05, 4.4D-02, 4.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.154955 1 Pt dxy 33 2.073830 1 Pt dxz 70 0.942165 2 S py 107 -0.942163 3 S py 71 0.906697 2 S pz 108 -0.906694 3 S pz 79 0.810863 2 S dxy 116 0.810861 3 S dxy 16 0.804660 1 Pt px 80 0.780337 2 S dxz Vector 65 Occ=0.000000D+00 E= 4.203794D-01 MO Center= 1.8D-05, 3.5D-02, 3.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.936944 1 Pt s 4 -3.767020 1 Pt s 6 3.010177 1 Pt s 31 -2.964216 1 Pt dxx 28 -1.710303 1 Pt dyy 30 -1.710300 1 Pt dzz 34 -1.439781 1 Pt dyy 36 -1.439797 1 Pt dzz 25 -1.264656 1 Pt dxx 69 -0.813040 2 S px Vector 66 Occ=0.000000D+00 E= 5.447749D-01 MO Center= 2.2D-05, -2.2D-03, -2.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.949374 2 S s 89 -8.949369 3 S s 31 8.644299 1 Pt dxx 6 -3.799337 1 Pt s 69 -3.260547 2 S px 106 3.260547 3 S px 5 3.040975 1 Pt s 60 1.633742 2 S px 97 -1.633746 3 S px 51 1.589012 2 S s Vector 67 Occ=0.000000D+00 E= 7.123435D-01 MO Center= 1.5D-05, 5.2D-03, 5.0D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.544382 1 Pt px 52 3.078029 2 S s 89 -3.078015 3 S s 69 1.581144 2 S px 106 1.581139 3 S px 10 -1.348796 1 Pt px 16 1.161875 1 Pt px 51 -1.042731 2 S s 88 1.042729 3 S s 37 -0.833281 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.240705D-01 MO Center= 1.7D-05, 5.0D-04, 4.8D-04, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.846449 1 Pt s 4 -23.262539 1 Pt s 6 14.530645 1 Pt s 25 -12.282357 1 Pt dxx 28 -11.906630 1 Pt dyy 30 -11.906629 1 Pt dzz 31 -9.327205 1 Pt dxx 34 -8.285870 1 Pt dyy 36 -8.285873 1 Pt dzz 3 4.516194 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107382D+00 MO Center= 1.7D-05, 1.2D-03, 1.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442911 1 Pt dyy 30 -1.442910 1 Pt dzz 22 -0.948801 1 Pt dyy 24 0.948801 1 Pt dzz 34 -0.689787 1 Pt dyy 36 0.689787 1 Pt dzz 29 -0.110703 1 Pt dyz 23 0.072794 1 Pt dyz 35 0.052922 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.126992D+00 MO Center= 1.6D-05, 1.2D-03, 1.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873606 1 Pt dyz 23 -1.914664 1 Pt dyz 35 -1.364464 1 Pt dyz 28 0.056833 1 Pt dyy 30 -0.053401 1 Pt dzz 22 -0.036941 1 Pt dyy 24 0.036507 1 Pt dzz 82 0.034391 2 S dyz 119 0.034391 3 S dyz 36 0.027502 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.130254D+00 MO Center= 2.7D-05, -4.7D-03, -4.5D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.964892 2 S s 89 -5.964932 3 S s 16 3.689438 1 Pt px 81 -1.888625 2 S dyy 83 -1.888625 2 S dzz 118 1.888640 3 S dyy 120 1.888639 3 S dzz 78 -1.728842 2 S dxx 115 1.728854 3 S dxx 69 1.288441 2 S px Vector 72 Occ=0.000000D+00 E= 1.143970D+00 MO Center= 1.9D-05, 7.8D-03, 7.5D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.123288 1 Pt dxz 26 2.043333 1 Pt dxy 21 1.332968 1 Pt dxz 33 1.311316 1 Pt dxz 20 -1.282773 1 Pt dxy 32 -1.261936 1 Pt dxy 68 0.254251 2 S pz 105 -0.254253 3 S pz 67 -0.244677 2 S py 104 0.244679 3 S py Vector 73 Occ=0.000000D+00 E= 1.144249D+00 MO Center= 1.5D-05, 2.8D-02, 2.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.108102 1 Pt dxy 27 2.028719 1 Pt dxz 20 -1.322309 1 Pt dxy 32 -1.306665 1 Pt dxy 21 -1.272516 1 Pt dxz 33 -1.257461 1 Pt dxz 52 -0.702351 2 S s 89 0.702273 3 S s 16 -0.543540 1 Pt px 67 -0.253547 2 S py Vector 74 Occ=0.000000D+00 E= 1.165316D+00 MO Center= 1.3D-05, 2.6D-02, 2.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.523577 1 Pt fxxy 39 1.466218 1 Pt fxxz 5 -0.702880 1 Pt s 6 -0.575429 1 Pt s 4 0.515567 1 Pt s 52 -0.473585 2 S s 89 -0.473348 3 S s 43 -0.407060 1 Pt fyyy 46 -0.405508 1 Pt fzzz 67 0.403252 2 S py Vector 75 Occ=0.000000D+00 E= 1.165371D+00 MO Center= 1.4D-05, 6.8D-03, 6.6D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.525776 1 Pt fxxz 38 1.468335 1 Pt fxxy 43 -0.406500 1 Pt fyyy 46 0.408046 1 Pt fzzz 68 -0.404266 2 S pz 105 -0.404265 3 S pz 65 0.387257 2 S pz 67 0.389047 2 S py 102 0.387256 3 S pz 104 0.389045 3 S py Vector 76 Occ=0.000000D+00 E= 1.173612D+00 MO Center= 1.7D-05, -5.0D-03, -4.8D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.925404 1 Pt fxyy 42 -1.925404 1 Pt fxzz 41 -0.147721 1 Pt fxyz 27 0.065204 1 Pt dxz 26 -0.062753 1 Pt dxy 75 0.058611 2 S dyy 77 -0.058612 2 S dzz 112 -0.058612 3 S dyy 114 0.058612 3 S dzz 33 -0.050775 1 Pt dxz Vector 77 Occ=0.000000D+00 E= 1.192289D+00 MO Center= 1.7D-05, -2.9D-03, -2.8D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.850718 1 Pt fxyz 76 0.120308 2 S dyz 113 -0.120308 3 S dyz 42 -0.074477 1 Pt fxzz 40 0.073240 1 Pt fxyy 26 -0.045599 1 Pt dxy 27 -0.043884 1 Pt dxz 32 0.038344 1 Pt dxy 33 0.036902 1 Pt dxz 20 0.026554 1 Pt dxy Vector 78 Occ=0.000000D+00 E= 1.207378D+00 MO Center= 2.5D-05, 1.2D-02, 1.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.873538 1 Pt s 6 1.791713 1 Pt s 44 1.757973 1 Pt fyyz 45 1.570778 1 Pt fyzz 4 -1.324868 1 Pt s 52 1.041461 2 S s 89 1.041723 3 S s 25 -0.730171 1 Pt dxx 31 -0.662804 1 Pt dxx 34 -0.651865 1 Pt dyy Vector 79 Occ=0.000000D+00 E= 1.207433D+00 MO Center= 1.7D-05, 1.1D-03, 1.0D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778223 1 Pt fyzz 44 -1.589291 1 Pt fyyz 43 -0.550150 1 Pt fyyy 46 0.485509 1 Pt fzzz 39 0.258067 1 Pt fxxz 38 -0.248362 1 Pt fxxy 68 0.080773 2 S pz 105 0.080773 3 S pz 67 -0.077735 2 S py 104 -0.077735 3 S py Vector 80 Occ=0.000000D+00 E= 1.210200D+00 MO Center= 3.0D-06, -2.3D-02, -2.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.411766 1 Pt s 6 12.006035 1 Pt s 4 -8.761493 1 Pt s 52 6.812561 2 S s 89 6.812496 3 S s 25 -4.893964 1 Pt dxx 34 -4.346622 1 Pt dyy 36 -4.346657 1 Pt dzz 31 -4.295610 1 Pt dxx 28 -3.864167 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320435D+00 MO Center= 2.1D-05, 2.0D-02, 2.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712655 2 S s 89 -5.712673 3 S s 16 2.008877 1 Pt px 78 -1.911236 2 S dxx 115 1.911240 3 S dxx 81 -1.897914 2 S dyy 83 -1.897913 2 S dzz 118 1.897919 3 S dyy 120 1.897917 3 S dzz 50 -0.772043 2 S s Vector 82 Occ=0.000000D+00 E= 1.416046D+00 MO Center= 4.3D-05, 2.0D-02, 2.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993234 2 S pz 105 0.993246 3 S pz 67 0.956143 2 S py 104 -0.956154 3 S py 65 0.881051 2 S pz 102 -0.881061 3 S pz 64 -0.848149 2 S py 101 0.848159 3 S py 71 0.841994 2 S pz 108 -0.842003 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416091D+00 MO Center= 4.4D-05, 1.9D-02, 1.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993071 2 S py 104 -0.993083 3 S py 68 0.955986 2 S pz 105 -0.955998 3 S pz 64 -0.880885 2 S py 101 0.880896 3 S py 65 -0.847990 2 S pz 102 0.848000 3 S pz 70 -0.841802 2 S py 107 0.841810 3 S py Vector 84 Occ=0.000000D+00 E= 1.436157D+00 MO Center= -9.5D-06, 2.2D-02, 2.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.924258 2 S py 104 -0.924245 3 S py 68 -0.889711 2 S pz 105 -0.889698 3 S pz 38 0.846427 1 Pt fxxy 39 0.814789 1 Pt fxxz 64 0.818293 2 S py 101 0.818282 3 S py 65 0.787706 2 S pz 102 0.787696 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436204D+00 MO Center= -8.5D-06, 1.8D-02, 1.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924085 2 S pz 105 0.924072 3 S pz 67 -0.889544 2 S py 104 -0.889532 3 S py 39 -0.847031 1 Pt fxxz 38 0.815370 1 Pt fxxy 65 -0.818140 2 S pz 102 -0.818129 3 S pz 64 0.787559 2 S py 101 0.787548 3 S py Vector 86 Occ=0.000000D+00 E= 1.529883D+00 MO Center= 1.5D-05, 5.4D-03, 5.2D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.564420 1 Pt s 4 -11.418170 1 Pt s 31 -8.097648 1 Pt dxx 6 7.873771 1 Pt s 52 6.834817 2 S s 89 6.834806 3 S s 28 -6.388331 1 Pt dyy 30 -6.388333 1 Pt dzz 25 -3.888645 1 Pt dxx 34 -3.637879 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.725014D+00 MO Center= 2.7D-05, 1.6D-02, 1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.002313 2 S s 89 -3.002326 3 S s 16 1.467353 1 Pt px 69 1.414863 2 S px 106 1.414870 3 S px 66 -1.278565 2 S px 103 -1.278572 3 S px 81 -1.023679 2 S dyy 83 -1.023688 2 S dzz 118 1.023684 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807487D+00 MO Center= 7.7D-06, 1.8D-02, 1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.606357 1 Pt s 4 -5.450971 1 Pt s 28 -3.688532 1 Pt dyy 30 -3.688545 1 Pt dzz 6 3.033811 1 Pt s 34 -1.898086 1 Pt dyy 36 -1.898086 1 Pt dzz 31 -1.810322 1 Pt dxx 25 -1.690079 1 Pt dxx 52 1.533733 2 S s Vector 89 Occ=0.000000D+00 E= 1.817071D+00 MO Center= 5.6D-05, 2.2D-02, 2.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674406 2 S dyy 77 -0.674406 2 S dzz 112 -0.674417 3 S dyy 114 0.674417 3 S dzz 81 -0.423379 2 S dyy 83 0.423379 2 S dzz 118 0.423386 3 S dyy 120 -0.423386 3 S dzz 40 -0.193593 1 Pt fxyy 42 0.193593 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817180D+00 MO Center= 5.6D-05, 2.2D-02, 2.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.348536 2 S dyz 113 -1.348559 3 S dyz 82 -0.846706 2 S dyz 119 0.846720 3 S dyz 41 -0.396737 1 Pt fxyz 77 -0.026003 2 S dzz 114 0.026004 3 S dzz 75 0.025712 2 S dyy 112 -0.025712 3 S dyy Vector 91 Occ=0.000000D+00 E= 1.829738D+00 MO Center= -2.1D-05, 2.1D-02, 2.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677448 2 S dyy 77 -0.677448 2 S dzz 112 0.677437 3 S dyy 114 -0.677437 3 S dzz 81 -0.436360 2 S dyy 83 0.436360 2 S dzz 118 -0.436353 3 S dyy 120 0.436353 3 S dzz 34 0.121571 1 Pt dyy 36 -0.121573 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829742D+00 MO Center= -2.1D-05, 2.1D-02, 2.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354886 2 S dyz 113 1.354863 3 S dyz 82 -0.872738 2 S dyz 119 -0.872724 3 S dyz 35 0.243754 1 Pt dyz 29 -0.120198 1 Pt dyz 23 0.040343 1 Pt dyz 75 0.025798 2 S dyy 77 -0.025775 2 S dzz 112 0.025798 3 S dyy Vector 93 Occ=0.000000D+00 E= 1.933521D+00 MO Center= 2.7D-05, 2.0D-02, 1.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941796 2 S dxz 111 0.941801 3 S dxz 73 0.906322 2 S dxy 110 -0.906326 3 S dxy 39 -0.781996 1 Pt fxxz 38 0.752540 1 Pt fxxy 80 0.675442 2 S dxz 117 -0.675446 3 S dxz 79 -0.650001 2 S dxy 116 0.650004 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.933784D+00 MO Center= 2.7D-05, 1.9D-02, 1.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.941197 2 S dxy 110 -0.941201 3 S dxy 74 0.905745 2 S dxz 111 -0.905749 3 S dxz 38 0.780566 1 Pt fxxy 39 0.751164 1 Pt fxxz 79 -0.675408 2 S dxy 116 0.675411 3 S dxy 80 -0.649967 2 S dxz 117 0.649971 3 S dxz Vector 95 Occ=0.000000D+00 E= 1.998519D+00 MO Center= 7.2D-06, 2.1D-02, 2.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990911 2 S dxz 111 -0.990907 3 S dxz 73 0.953606 2 S dxy 110 0.953601 3 S dxy 80 0.828948 2 S dxz 117 0.828945 3 S dxz 79 -0.797740 2 S dxy 116 -0.797737 3 S dxy 33 0.628083 1 Pt dxz 32 -0.604437 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998574D+00 MO Center= 7.3D-06, 2.0D-02, 2.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990719 2 S dxy 110 0.990715 3 S dxy 74 0.953421 2 S dxz 111 0.953417 3 S dxz 79 -0.828860 2 S dxy 116 -0.828856 3 S dxy 80 -0.797655 2 S dxz 117 -0.797652 3 S dxz 32 -0.629062 1 Pt dxy 33 -0.605380 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190395D+00 MO Center= 1.7D-05, 1.8D-03, 1.7D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.274644 1 Pt pz 14 3.154276 1 Pt py 44 1.984847 1 Pt fyyz 46 1.969915 1 Pt fzzz 45 -1.913680 1 Pt fyzz 43 -1.896908 1 Pt fyyy 39 1.770940 1 Pt fxxz 38 -1.705846 1 Pt fxxy 12 0.663343 1 Pt pz 11 -0.638961 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190421D+00 MO Center= 1.9D-05, -9.9D-04, -9.5D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.273413 1 Pt py 15 3.153093 1 Pt pz 45 -1.983955 1 Pt fyzz 43 -1.969110 1 Pt fyyy 44 -1.912812 1 Pt fyyz 46 -1.896138 1 Pt fzzz 38 -1.771204 1 Pt fxxy 39 -1.706099 1 Pt fxxz 11 -0.663046 1 Pt py 12 -0.638674 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203817D+00 MO Center= 1.6D-05, 1.8D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926881 1 Pt px 13 1.420989 1 Pt px 52 1.327661 2 S s 89 -1.327664 3 S s 59 1.050772 2 S s 96 -1.050766 3 S s 51 -0.801585 2 S s 78 0.798230 2 S dxx 88 0.801584 3 S s 115 -0.798227 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352444D+00 MO Center= 1.5D-05, 1.1D-02, 1.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.515142 1 Pt s 4 -4.561161 1 Pt s 28 -3.365308 1 Pt dyy 30 -3.365322 1 Pt dzz 52 -2.481738 2 S s 89 -2.481735 3 S s 6 1.734015 1 Pt s 66 -1.727864 2 S px 103 1.727860 3 S px 34 -1.487410 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506756D+00 MO Center= 1.9D-05, 2.3D-03, 2.3D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.131487 1 Pt px 40 -3.986084 1 Pt fxyy 42 -3.986108 1 Pt fxzz 37 -2.960385 1 Pt fxxx 10 -1.799883 1 Pt px 16 -0.814580 1 Pt px 66 0.661713 2 S px 103 0.661716 3 S px 78 0.646896 2 S dxx 115 -0.646899 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547494D+00 MO Center= 1.5D-05, 6.3D-03, 6.1D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.886634 1 Pt s 25 -6.322717 1 Pt dxx 28 -5.564967 1 Pt dyy 30 -5.564962 1 Pt dzz 3 -4.510108 1 Pt s 31 -3.304290 1 Pt dxx 6 2.207499 1 Pt s 34 -2.177789 1 Pt dyy 36 -2.177789 1 Pt dzz 52 1.199387 2 S s Vector 103 Occ=0.000000D+00 E= 3.569656D+00 MO Center= 4.3D-05, 2.1D-02, 2.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.028074 1 Pt s 6 5.961799 1 Pt s 51 5.529815 2 S s 88 5.529876 3 S s 52 5.318630 2 S s 89 5.318693 3 S s 4 -4.494006 1 Pt s 28 -2.748026 1 Pt dyy 30 -2.748028 1 Pt dzz 31 -2.624451 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585565D+00 MO Center= -8.6D-06, 2.0D-02, 1.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.764224 2 S s 89 -5.764163 3 S s 51 5.409535 2 S s 88 -5.409473 3 S s 81 -2.603820 2 S dyy 83 -2.603817 2 S dzz 118 2.603792 3 S dyy 120 2.603789 3 S dzz 78 -2.492235 2 S dxx 115 2.492206 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196132D+01 MO Center= 4.4D-05, 2.1D-02, 2.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646912 2 S s 88 3.646953 3 S s 5 2.668912 1 Pt s 6 2.473755 1 Pt s 52 2.410798 2 S s 89 2.410827 3 S s 49 -2.251701 2 S s 86 -2.251727 3 S s 4 -1.859256 1 Pt s 72 -1.687878 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197909D+01 MO Center= -9.4D-06, 2.1D-02, 2.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627245 2 S s 88 -3.627203 3 S s 52 2.584195 2 S s 89 -2.584166 3 S s 49 -2.252788 2 S s 86 2.252763 3 S s 72 -1.708289 2 S dxx 109 1.708269 3 S dxx 75 -1.698935 2 S dyy 77 -1.698935 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314681D+01 MO Center= 1.7D-05, 1.0D-03, 9.6D-04, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.032954 1 Pt s 3 -13.985654 1 Pt s 19 -11.333216 1 Pt dxx 22 -11.375562 1 Pt dyy 24 -11.375563 1 Pt dzz 2 -6.332354 1 Pt s 1 2.405060 1 Pt s 5 1.783643 1 Pt s 25 -0.840610 1 Pt dxx 6 -0.810039 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698265D+01 MO Center= 6.2D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700508 2 S pz 95 -0.700521 3 S pz 57 0.674007 2 S py 94 0.674020 3 S py 55 0.617228 2 S pz 92 0.617240 3 S pz 54 -0.593878 2 S py 91 -0.593889 3 S py 65 0.479040 2 S pz 102 0.479049 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698267D+01 MO Center= 6.4D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700407 2 S py 94 0.700421 3 S py 58 0.673909 2 S pz 95 0.673923 3 S pz 54 -0.617139 2 S py 91 -0.617151 3 S py 55 -0.593791 2 S pz 92 -0.593804 3 S pz 64 -0.478973 2 S py 101 -0.478983 3 S py Vector 110 Occ=0.000000D+00 E= 1.699205D+01 MO Center= -2.8D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701008 2 S pz 95 0.700995 3 S pz 57 0.674607 2 S py 94 -0.674594 3 S py 55 0.617253 2 S pz 92 -0.617241 3 S pz 54 -0.594006 2 S py 91 0.593995 3 S py 65 0.481318 2 S pz 102 -0.481309 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699208D+01 MO Center= -3.0D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700975 2 S py 94 -0.700961 3 S py 58 0.674575 2 S pz 95 -0.674561 3 S pz 54 -0.617223 2 S py 91 0.617210 3 S py 55 -0.593977 2 S pz 92 0.593965 3 S pz 64 -0.481300 2 S py 101 0.481290 3 S py Vector 112 Occ=0.000000D+00 E= 1.714316D+01 MO Center= 2.2D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984339 2 S px 93 0.984341 3 S px 53 -0.857897 2 S px 90 -0.857899 3 S px 63 -0.721232 2 S px 100 -0.721233 3 S px 66 0.504526 2 S px 103 0.504527 3 S px 13 0.395368 1 Pt px 69 -0.274736 2 S px Vector 113 Occ=0.000000D+00 E= 1.735485D+01 MO Center= 1.3D-05, 2.0D-02, 2.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001598 2 S px 93 1.001596 3 S px 31 0.912383 1 Pt dxx 52 -0.876083 2 S s 89 -0.876082 3 S s 53 0.859764 2 S px 90 -0.859763 3 S px 63 0.805996 2 S px 100 -0.805995 3 S px 66 -0.771098 2 S px Vector 114 Occ=0.000000D+00 E= 4.932318D+01 MO Center= 1.7D-05, 1.0D-03, 1.0D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100937 1 Pt pz 11 2.984542 1 Pt py 9 2.351647 1 Pt pz 8 -2.263377 1 Pt py 44 2.014896 1 Pt fyyz 46 2.014901 1 Pt fzzz 39 2.001275 1 Pt fxxz 43 -1.939272 1 Pt fyyy 45 -1.939265 1 Pt fyzz 38 -1.926156 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932366D+01 MO Center= 1.7D-05, 1.1D-03, 1.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100869 1 Pt py 12 2.984477 1 Pt pz 8 -2.351652 1 Pt py 9 -2.263382 1 Pt pz 43 -2.015032 1 Pt fyyy 45 -2.015022 1 Pt fyzz 38 -2.001331 1 Pt fxxy 44 -1.939387 1 Pt fyyz 46 -1.939397 1 Pt fzzz 39 -1.926211 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027082D+01 MO Center= 1.7D-05, 9.7D-04, 9.4D-04, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121118 1 Pt px 13 3.338290 1 Pt px 7 -3.274283 1 Pt px 40 -3.156831 1 Pt fxyy 42 -3.156834 1 Pt fxzz 37 -3.048989 1 Pt fxxx 16 -0.442735 1 Pt px 59 -0.345078 2 S s 96 0.345078 3 S s 52 0.237019 2 S s Vector 117 Occ=0.000000D+00 E= 7.954147D+01 MO Center= 1.7D-05, 1.0D-03, 9.7D-04, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390751 1 Pt s 2 -9.888140 1 Pt s 19 -9.581371 1 Pt dxx 22 -9.593669 1 Pt dyy 24 -9.593669 1 Pt dzz 3 -9.030072 1 Pt s 1 4.699742 1 Pt s 5 -1.058327 1 Pt s 6 -0.705548 1 Pt s 31 0.329710 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942237D+02 MO Center= 4.2D-05, 2.1D-02, 2.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378219 2 S s 85 1.378234 3 S s 49 -1.226919 2 S s 86 -1.226932 3 S s 47 -1.098516 2 S s 84 -1.098527 3 S s 51 0.832380 2 S s 88 0.832389 3 S s 5 0.612231 1 Pt s 50 0.610482 2 S s Vector 119 Occ=0.000000D+00 E= 1.942410D+02 MO Center= -7.5D-06, 2.1D-02, 2.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378387 2 S s 85 -1.378372 3 S s 49 -1.227783 2 S s 86 1.227770 3 S s 47 -1.098560 2 S s 84 1.098548 3 S s 51 0.827508 2 S s 88 -0.827499 3 S s 50 0.607848 2 S s 87 -0.607841 3 S s Vector 120 Occ=0.000000D+00 E= 2.981047D+02 MO Center= 1.7D-05, 1.0D-03, 9.9D-04, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.692976 1 Pt s 2 -4.558474 1 Pt s 19 -3.884720 1 Pt dxx 22 -3.888936 1 Pt dyy 24 -3.888936 1 Pt dzz 3 -3.531484 1 Pt s 1 3.417783 1 Pt s 5 -0.514807 1 Pt s 6 -0.286055 1 Pt s 28 0.152714 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913773D+01 MO Center= 1.8D+00, 2.1D-02, 2.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.612784 3 S s 84 0.384964 3 S s 48 -0.228959 2 S s 47 -0.143837 2 S s Vector 2 Occ=1.000000D+00 E=-8.913773D+01 MO Center= -1.8D+00, 2.1D-02, 2.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.612784 2 S s 47 0.384964 2 S s 85 0.228960 3 S s 84 0.143837 3 S s Vector 3 Occ=1.000000D+00 E=-8.218216D+00 MO Center= 2.4D-01, 2.1D-02, 2.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.438935 3 S s 50 -0.395942 2 S s 86 0.386822 3 S s 49 -0.348939 2 S s 85 -0.238010 3 S s 48 0.214701 2 S s 84 -0.088807 3 S s 47 0.080110 2 S s Vector 4 Occ=1.000000D+00 E=-8.218214D+00 MO Center= -2.4D-01, 2.1D-02, 2.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.439004 2 S s 87 0.396019 3 S s 49 0.386830 2 S s 86 0.348948 3 S s 48 -0.238011 2 S s 85 -0.214702 3 S s 47 -0.088808 2 S s 84 -0.080110 3 S s Vector 5 Occ=1.000000D+00 E=-6.175693D+00 MO Center= 4.1D-02, 2.1D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.504557 3 S px 56 0.495654 2 S px 90 -0.269815 3 S px 53 0.265055 2 S px 100 -0.042840 3 S px 63 0.042096 2 S px Vector 6 Occ=1.000000D+00 E=-6.175684D+00 MO Center= -4.1D-02, 2.1D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.504671 2 S px 93 0.495771 3 S px 53 0.269805 2 S px 90 0.265045 3 S px 63 0.042186 2 S px 100 0.041430 3 S px Vector 7 Occ=1.000000D+00 E=-6.174177D+00 MO Center= 5.4D-01, 2.1D-02, 2.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.399756 3 S py 95 0.385669 3 S pz 57 -0.315922 2 S py 58 -0.304806 2 S pz 91 0.213162 3 S py 92 0.205650 3 S pz 54 -0.168460 2 S py 55 -0.162532 2 S pz 101 0.033300 3 S py 102 0.032126 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174177D+00 MO Center= 4.7D-01, 2.1D-02, 2.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.395207 3 S pz 94 0.381304 3 S py 58 0.321686 2 S pz 57 -0.310336 2 S py 92 -0.210737 3 S pz 91 0.203323 3 S py 55 0.171533 2 S pz 54 -0.165481 2 S py 102 -0.032921 3 S pz 101 0.031763 3 S py Vector 9 Occ=1.000000D+00 E=-6.174176D+00 MO Center= -5.4D-01, 2.1D-02, 2.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.399783 2 S py 58 0.385650 2 S pz 94 0.315938 3 S py 95 0.304800 3 S pz 54 0.213174 2 S py 55 0.205638 2 S pz 91 0.168465 3 S py 92 0.162526 3 S pz 64 0.033280 2 S py 65 0.032104 2 S pz Vector 10 Occ=1.000000D+00 E=-6.174176D+00 MO Center= -4.7D-01, 2.1D-02, 2.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.395234 2 S pz 57 0.381285 2 S py 95 -0.321701 3 S pz 94 0.310331 3 S py 55 -0.210748 2 S pz 54 0.203310 2 S py 92 -0.171538 3 S pz 91 0.165475 3 S py 65 -0.032901 2 S pz 64 0.031740 2 S py Vector 11 Occ=1.000000D+00 E=-4.217691D+00 MO Center= 1.7D-05, 9.9D-04, 9.5D-04, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031014 1 Pt s 2 -0.899750 1 Pt s 1 0.304430 1 Pt s 4 0.304878 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466394D+00 MO Center= 1.7D-05, 1.0D-03, 1.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355300 1 Pt py 12 0.341932 1 Pt pz 8 0.330612 1 Pt py 9 0.318173 1 Pt pz 14 0.083666 1 Pt py 15 0.080518 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466339D+00 MO Center= 1.7D-05, 1.0D-03, 9.7D-04, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355299 1 Pt pz 11 -0.341931 1 Pt py 9 0.330613 1 Pt pz 8 -0.318174 1 Pt py 15 0.083672 1 Pt pz 14 -0.080524 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.441883D+00 MO Center= 1.7D-05, 1.1D-03, 1.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489058 1 Pt px 7 0.457654 1 Pt px 13 0.124061 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986645D-01 MO Center= 2.7D-05, 1.8D-02, 1.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460426 2 S s 88 0.460429 3 S s 50 -0.238267 2 S s 87 -0.238268 3 S s 52 0.210904 2 S s 89 0.210905 3 S s 49 -0.152671 2 S s 86 -0.152672 3 S s 3 -0.148610 1 Pt s 25 0.125804 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.752164D-01 MO Center= 8.0D-06, 2.1D-02, 2.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492875 2 S s 88 -0.492873 3 S s 50 -0.253420 2 S s 87 0.253419 3 S s 52 0.216719 2 S s 89 -0.216718 3 S s 49 -0.162525 2 S s 86 0.162524 3 S s 10 0.082805 1 Pt px 48 0.074627 2 S s Vector 17 Occ=1.000000D+00 E=-6.177088D-01 MO Center= 1.9D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415691 1 Pt dxx 25 0.295029 1 Pt dxx 66 0.276475 2 S px 103 -0.276476 3 S px 22 -0.216941 1 Pt dyy 24 -0.216930 1 Pt dzz 51 -0.170579 2 S s 88 -0.170579 3 S s 3 -0.158024 1 Pt s 63 0.143071 2 S px Vector 18 Occ=1.000000D+00 E=-5.751092D-01 MO Center= 2.1D-05, 1.7D-03, 1.6D-03, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228106 1 Pt dyz 29 0.591890 1 Pt dyz 35 0.174485 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.653407D-01 MO Center= 9.6D-06, 5.9D-03, 5.7D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.755971 1 Pt dxy 21 0.727521 1 Pt dxz 26 0.400016 1 Pt dxy 27 0.384962 1 Pt dxz 32 0.142389 1 Pt dxy 33 0.137031 1 Pt dxz 67 -0.105831 2 S py 104 0.105830 3 S py 68 -0.101849 2 S pz 105 0.101847 3 S pz Vector 20 Occ=1.000000D+00 E=-5.652767D-01 MO Center= 1.8D-05, 4.0D-03, 3.8D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756226 1 Pt dxz 20 0.727767 1 Pt dxy 27 -0.400154 1 Pt dxz 26 0.385095 1 Pt dxy 33 -0.142458 1 Pt dxz 32 0.137097 1 Pt dxy 68 0.106085 2 S pz 105 -0.106085 3 S pz 67 -0.102092 2 S py 104 0.102093 3 S py Vector 21 Occ=1.000000D+00 E=-5.458364D-01 MO Center= 1.5D-05, 2.0D-03, 2.0D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606443 1 Pt dyy 24 -0.606443 1 Pt dzz 28 0.298245 1 Pt dyy 30 -0.298245 1 Pt dzz 34 0.097858 1 Pt dyy 36 -0.097858 1 Pt dzz 23 -0.046527 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.105714D-01 MO Center= 2.5D-05, 1.6D-02, 1.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.428397 2 S px 103 0.428399 3 S px 63 0.208035 2 S px 100 0.208035 3 S px 69 0.182048 2 S px 106 0.182049 3 S px 10 0.170416 1 Pt px 56 -0.142352 2 S px 93 -0.142352 3 S px 16 -0.135318 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.041106D-01 MO Center= 8.9D-06, 9.2D-03, 8.8D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459187 1 Pt s 5 -0.460958 1 Pt s 19 0.455203 1 Pt dxx 2 -0.262484 1 Pt s 22 -0.207105 1 Pt dyy 24 -0.207134 1 Pt dzz 25 0.187236 1 Pt dxx 6 -0.181950 1 Pt s 28 -0.158048 1 Pt dyy 30 -0.158060 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103293D-01 MO Center= 2.9D-05, 1.4D-02, 1.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291354 2 S py 104 0.291356 3 S py 68 0.280566 2 S pz 105 0.280567 3 S pz 70 0.172695 2 S py 107 0.172696 3 S py 71 0.166300 2 S pz 108 0.166301 3 S pz 64 0.139612 2 S py 101 0.139613 3 S py Vector 25 Occ=0.000000D+00 E=-4.103283D-01 MO Center= 2.5D-05, 1.9D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291425 2 S pz 105 -0.291427 3 S pz 67 0.280634 2 S py 104 0.280635 3 S py 71 -0.172819 2 S pz 108 -0.172820 3 S pz 70 0.166420 2 S py 107 0.166420 3 S py 65 -0.139632 2 S pz 102 -0.139633 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672436D-01 MO Center= 7.6D-06, 1.9D-02, 1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413858 1 Pt dxy 21 0.398121 1 Pt dxz 67 0.287336 2 S py 104 -0.287334 3 S py 68 0.276409 2 S pz 105 -0.276408 3 S pz 26 0.192946 1 Pt dxy 27 0.185609 1 Pt dxz 70 0.185161 2 S py 107 -0.185160 3 S py Vector 27 Occ=0.000000D+00 E=-3.672361D-01 MO Center= 9.8D-06, 1.9D-02, 1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413841 1 Pt dxz 20 0.398104 1 Pt dxy 68 -0.287435 2 S pz 105 0.287434 3 S pz 67 0.276505 2 S py 104 -0.276504 3 S py 27 -0.192924 1 Pt dxz 26 0.185588 1 Pt dxy 71 -0.185223 2 S pz 108 0.185222 3 S pz Vector 28 Occ=0.000000D+00 E=-2.082764D-01 MO Center= 1.7D-05, -2.3D-02, -2.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.346197 1 Pt s 5 0.746122 1 Pt s 19 0.356075 1 Pt dxx 69 -0.354395 2 S px 106 0.354394 3 S px 66 -0.313285 2 S px 103 0.313285 3 S px 3 -0.310064 1 Pt s 52 -0.301741 2 S s 89 -0.301741 3 S s Vector 29 Occ=0.000000D+00 E=-1.751923D-01 MO Center= 1.7D-05, 1.3D-03, 1.3D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.765020 1 Pt pz 17 0.736195 1 Pt py 15 -0.240850 1 Pt pz 14 0.231775 1 Pt py 12 0.200774 1 Pt pz 11 -0.193209 1 Pt py 71 0.161932 2 S pz 108 0.161932 3 S pz 70 -0.155831 2 S py 107 -0.155831 3 S py Vector 30 Occ=0.000000D+00 E=-1.751364D-01 MO Center= 1.8D-05, 4.0D-02, 3.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.764513 1 Pt py 18 0.735707 1 Pt pz 14 0.240496 1 Pt py 15 0.231434 1 Pt pz 11 -0.200504 1 Pt py 12 -0.192949 1 Pt pz 70 -0.161835 2 S py 107 -0.161835 3 S py 71 -0.155738 2 S pz 108 -0.155737 3 S pz Vector 31 Occ=0.000000D+00 E=-1.142638D-01 MO Center= 2.8D-05, 3.7D-03, 3.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.480155 2 S s 96 -1.480163 3 S s 16 0.477457 1 Pt px 52 -0.375934 2 S s 89 0.375936 3 S s 69 0.312322 2 S px 106 0.312325 3 S px 51 -0.243795 2 S s 88 0.243795 3 S s 50 0.093712 2 S s Vector 32 Occ=0.000000D+00 E=-1.062097D-01 MO Center= 7.3D-06, 1.4D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.448280 2 S s 96 1.448274 3 S s 4 -0.770147 1 Pt s 31 -0.759837 1 Pt dxx 34 -0.556867 1 Pt dyy 36 -0.556867 1 Pt dzz 69 0.463613 2 S px 106 -0.463611 3 S px 3 0.440011 1 Pt s 28 -0.439701 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.640786D-02 MO Center= 6.5D-05, -6.3D-02, -6.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.842218 2 S py 98 0.842224 3 S py 62 0.834845 2 S pz 99 0.834851 3 S pz 17 -0.578459 1 Pt py 18 -0.573358 1 Pt pz 6 -0.331625 1 Pt s 70 -0.255596 2 S py 107 -0.255600 3 S py 71 -0.253368 2 S pz Vector 34 Occ=0.000000D+00 E=-6.636252D-02 MO Center= 3.6D-05, 2.9D-02, 3.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.854592 2 S pz 99 -0.854598 3 S pz 61 0.846372 2 S py 98 0.846377 3 S py 18 0.585696 1 Pt pz 17 -0.580099 1 Pt py 71 0.259537 2 S pz 108 0.259540 3 S pz 70 -0.257031 2 S py 107 -0.257033 3 S py Vector 35 Occ=0.000000D+00 E=-6.450577D-02 MO Center= -1.5D-05, 1.3D-01, 1.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.366919 2 S px 97 1.366905 3 S px 6 1.298792 1 Pt s 69 0.444685 2 S px 106 -0.444690 3 S px 59 -0.351483 2 S s 96 -0.351458 3 S s 52 0.291219 2 S s 89 0.291227 3 S s 66 0.151050 2 S px Vector 36 Occ=0.000000D+00 E=-5.558472D-02 MO Center= 2.3D-05, 1.9D-02, 1.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.839784 2 S py 62 0.838824 2 S pz 98 -0.839784 3 S py 99 -0.838824 3 S pz 70 -0.312117 2 S py 71 -0.311787 2 S pz 107 0.312117 3 S py 108 0.311787 3 S pz 60 -0.117146 2 S px 97 -0.117188 3 S px Vector 37 Occ=0.000000D+00 E=-5.554867D-02 MO Center= -1.5D-06, 2.1D-02, 2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.840561 2 S py 62 -0.841674 2 S pz 98 -0.840555 3 S py 99 0.841668 3 S pz 70 -0.312935 2 S py 71 0.313377 2 S pz 107 0.312933 3 S py 108 -0.313375 3 S pz 67 -0.112976 2 S py 68 0.113122 2 S pz Vector 38 Occ=0.000000D+00 E=-4.929093D-02 MO Center= -5.5D-06, 5.3D-02, 5.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.917059 2 S s 96 -1.917053 3 S s 60 1.775521 2 S px 97 1.775513 3 S px 16 1.580168 1 Pt px 78 -0.155316 2 S dxx 115 0.155316 3 S dxx 66 -0.146832 2 S px 103 -0.146832 3 S px 69 0.091199 2 S px Vector 39 Occ=0.000000D+00 E= 3.130462D-02 MO Center= 1.6D-05, -3.8D-02, -3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.228795 1 Pt px 59 4.672927 2 S s 96 -4.672925 3 S s 69 1.789560 2 S px 106 1.789555 3 S px 52 1.514337 2 S s 89 -1.514327 3 S s 60 0.927796 2 S px 97 0.927798 3 S px 78 -0.214200 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.686804D-02 MO Center= 1.7D-05, 2.9D-03, 2.8D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.836974 1 Pt dyz 29 -0.569196 1 Pt dyz 23 -0.448675 1 Pt dyz 82 0.313895 2 S dyz 119 0.313895 3 S dyz 6 -0.091020 1 Pt s 76 0.074112 2 S dyz 113 0.074112 3 S dyz 34 0.048668 1 Pt dyy 59 0.026923 2 S s Vector 41 Occ=0.000000D+00 E= 4.862078D-02 MO Center= 1.5D-05, -2.0D-02, -1.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.543653 1 Pt s 59 -6.095649 2 S s 96 -6.095638 3 S s 60 -3.274559 2 S px 97 3.274555 3 S px 4 -3.227812 1 Pt s 34 -2.981932 1 Pt dyy 36 -2.982246 1 Pt dzz 31 -2.687808 1 Pt dxx 25 -1.637171 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.066207D-02 MO Center= 1.7D-05, 3.0D-03, 2.8D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917690 1 Pt dyy 36 -0.917693 1 Pt dzz 28 -0.295219 1 Pt dyy 30 0.295218 1 Pt dzz 22 -0.227303 1 Pt dyy 24 0.227303 1 Pt dzz 81 0.160345 2 S dyy 83 -0.160345 2 S dzz 118 0.160345 3 S dyy 120 -0.160345 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.405902D-02 MO Center= 1.8D-05, 9.0D-03, 8.6D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.489990 1 Pt dxz 32 1.433493 1 Pt dxy 71 -0.499051 2 S pz 108 0.499050 3 S pz 70 0.480125 2 S py 107 -0.480125 3 S py 27 0.422892 1 Pt dxz 26 -0.406857 1 Pt dxy 21 0.375643 1 Pt dxz 20 -0.361400 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.414733D-02 MO Center= 1.9D-05, 3.1D-02, 3.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.490110 1 Pt dxy 33 1.433610 1 Pt dxz 70 0.498662 2 S py 107 -0.498661 3 S py 71 0.479757 2 S pz 108 -0.479756 3 S pz 26 -0.422494 1 Pt dxy 27 -0.406474 1 Pt dxz 20 -0.374989 1 Pt dxy 16 0.371325 1 Pt px Vector 45 Occ=0.000000D+00 E= 1.231352D-01 MO Center= 3.0D-05, 2.7D-02, 2.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.047380 1 Pt s 52 -3.184256 2 S s 89 -3.184262 3 S s 69 -2.800519 2 S px 106 2.800526 3 S px 60 1.877960 2 S px 97 -1.877973 3 S px 31 1.581047 1 Pt dxx 4 -1.339049 1 Pt s 25 -0.875061 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399432D-01 MO Center= 7.3D-06, 1.8D-02, 1.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.251237 2 S px 97 2.251231 3 S px 59 1.864708 2 S s 96 -1.864703 3 S s 69 -1.669900 2 S px 106 -1.669892 3 S px 16 1.266190 1 Pt px 52 -0.926634 2 S s 89 0.926617 3 S s 13 -0.759696 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.531957D-01 MO Center= 2.4D-05, 1.9D-02, 2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.316244 2 S pz 108 -1.316249 3 S pz 70 1.217871 2 S py 107 1.217875 3 S py 62 0.815108 2 S pz 99 0.815111 3 S pz 61 -0.754161 2 S py 98 -0.754164 3 S py 68 0.480988 2 S pz 105 0.480990 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532127D-01 MO Center= 2.3D-05, 5.2D-02, 4.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.315338 2 S py 107 1.315343 3 S py 71 1.216961 2 S pz 108 1.216965 3 S pz 61 -0.815273 2 S py 98 -0.815277 3 S py 62 -0.754323 2 S pz 99 -0.754327 3 S pz 67 -0.480555 2 S py 104 -0.480557 3 S py Vector 49 Occ=0.000000D+00 E= 1.732847D-01 MO Center= 2.1D-05, 2.6D-02, 2.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.494173 1 Pt s 4 -4.657385 1 Pt s 31 -3.592668 1 Pt dxx 34 -2.320752 1 Pt dyy 36 -2.320735 1 Pt dzz 6 2.235118 1 Pt s 28 -2.217700 1 Pt dyy 30 -2.217702 1 Pt dzz 25 -2.070224 1 Pt dxx 52 -1.588416 2 S s Vector 50 Occ=0.000000D+00 E= 1.769537D-01 MO Center= 9.5D-06, 2.2D-02, 2.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.521339 2 S pz 108 -1.521335 3 S pz 70 -1.339522 2 S py 107 1.339518 3 S py 62 -1.164826 2 S pz 99 1.164823 3 S pz 61 1.025632 2 S py 98 -1.025629 3 S py 68 -0.517121 2 S pz 105 0.517119 3 S pz Vector 51 Occ=0.000000D+00 E= 1.769702D-01 MO Center= 1.2D-05, 3.4D-02, 3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.520924 2 S py 107 -1.520921 3 S py 71 1.339084 2 S pz 108 -1.339081 3 S pz 61 -1.164382 2 S py 98 1.164375 3 S py 62 -1.025155 2 S pz 99 1.025148 3 S pz 67 -0.516976 2 S py 104 0.516977 3 S py Vector 52 Occ=0.000000D+00 E= 1.983100D-01 MO Center= -3.8D-06, 3.5D-02, 3.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.474548 1 Pt px 59 2.129393 2 S s 96 -2.129393 3 S s 69 1.616543 2 S px 106 1.616534 3 S px 52 -1.120761 2 S s 89 1.120730 3 S s 78 0.665152 2 S dxx 115 -0.665146 3 S dxx 13 -0.522141 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018188D-01 MO Center= -3.3D-06, 2.0D-02, 2.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.092561 2 S dyz 119 -1.092533 3 S dyz 76 0.239108 2 S dyz 113 -0.239102 3 S dyz 41 -0.157089 1 Pt fxyz Vector 54 Occ=0.000000D+00 E= 2.019453D-01 MO Center= 2.3D-06, 2.0D-02, 2.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.546299 2 S dyy 83 -0.546299 2 S dzz 118 -0.546289 3 S dyy 120 0.546289 3 S dzz 75 0.119593 2 S dyy 77 -0.119593 2 S dzz 112 -0.119590 3 S dyy 114 0.119590 3 S dzz 40 -0.076850 1 Pt fxyy 42 0.076850 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.023992D-01 MO Center= 6.1D-05, 6.9D-03, 6.6D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.781641 1 Pt py 18 0.754005 1 Pt pz 79 -0.699053 2 S dxy 116 0.699039 3 S dxy 80 -0.674340 2 S dxz 117 0.674327 3 S dxz 14 -0.618621 1 Pt py 15 -0.596755 1 Pt pz 6 0.395265 1 Pt s 52 -0.289792 2 S s Vector 56 Occ=0.000000D+00 E= 2.024468D-01 MO Center= 4.0D-05, 1.4D-02, 1.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.781393 1 Pt pz 17 0.753766 1 Pt py 80 0.700920 2 S dxz 117 -0.700908 3 S dxz 79 -0.676135 2 S dxy 116 0.676124 3 S dxy 15 0.619913 1 Pt pz 14 -0.597989 1 Pt py 12 -0.238573 1 Pt pz 11 0.230136 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.438041D-01 MO Center= 7.9D-06, 2.4D-02, 2.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.060407 2 S dyz 119 1.060402 3 S dyz 35 -0.899191 1 Pt dyz 76 0.239226 2 S dyz 113 0.239225 3 S dyz 29 0.221797 1 Pt dyz 23 0.155948 1 Pt dyz 79 0.027376 2 S dxy 116 -0.027378 3 S dxy 80 0.026346 2 S dxz Vector 58 Occ=0.000000D+00 E= 2.443906D-01 MO Center= 8.1D-06, 2.4D-02, 2.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.529188 2 S dyy 83 -0.529188 2 S dzz 118 0.529186 3 S dyy 120 -0.529186 3 S dzz 34 -0.457308 1 Pt dyy 36 0.457307 1 Pt dzz 75 0.119413 2 S dyy 77 -0.119413 2 S dzz 112 0.119412 3 S dyy 114 -0.119412 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.509355D-01 MO Center= 4.8D-05, -1.8D-02, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.540250 1 Pt s 5 8.828154 1 Pt s 4 -7.916809 1 Pt s 34 -6.134398 1 Pt dyy 36 -6.134434 1 Pt dzz 59 -5.426966 2 S s 96 -5.426809 3 S s 31 -4.859384 1 Pt dxx 25 -3.799730 1 Pt dxx 52 3.734150 2 S s Vector 60 Occ=0.000000D+00 E= 3.584556D-01 MO Center= -2.1D-05, -3.4D-02, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.873628 1 Pt px 52 7.793218 2 S s 89 -7.792957 3 S s 59 3.573073 2 S s 96 -3.573447 3 S s 69 2.742612 2 S px 106 2.742546 3 S px 51 -2.076082 2 S s 88 2.076003 3 S s 81 -1.337288 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.711593D-01 MO Center= 1.8D-05, 5.2D-03, 5.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.955658 1 Pt pz 14 1.880148 1 Pt py 12 0.818483 1 Pt pz 11 -0.786881 1 Pt py 18 0.689719 1 Pt pz 17 -0.663085 1 Pt py 39 0.477368 1 Pt fxxz 62 -0.476019 2 S pz 99 -0.476020 3 S pz 38 -0.458937 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.714743D-01 MO Center= 2.0D-05, -1.3D-02, -1.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.298610 1 Pt s 14 -1.935789 1 Pt py 15 -1.861010 1 Pt pz 5 1.466756 1 Pt s 4 -1.244518 1 Pt s 34 -0.941311 1 Pt dyy 36 -0.941134 1 Pt dzz 59 -0.822483 2 S s 96 -0.821876 3 S s 11 0.810029 1 Pt py Vector 63 Occ=0.000000D+00 E= 4.263309D-01 MO Center= 1.5D-05, 8.8D-03, 8.4D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.067154 1 Pt dxz 32 1.988777 1 Pt dxy 71 -0.914560 2 S pz 108 0.914558 3 S pz 70 0.879888 2 S py 107 -0.879886 3 S py 80 -0.842122 2 S dxz 117 -0.842121 3 S dxz 79 0.810193 2 S dxy 116 0.810192 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.265962D-01 MO Center= 1.5D-05, 3.5D-02, 3.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.069621 1 Pt dxy 33 1.991152 1 Pt dxz 70 0.911570 2 S py 107 -0.911567 3 S py 71 0.877005 2 S pz 108 -0.877002 3 S pz 79 0.840830 2 S dxy 116 0.840828 3 S dxy 80 0.808950 2 S dxz 117 0.808948 3 S dxz Vector 65 Occ=0.000000D+00 E= 4.425900D-01 MO Center= 1.8D-05, 2.2D-02, 2.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.635989 1 Pt s 4 -3.722071 1 Pt s 31 -3.513223 1 Pt dxx 6 2.944833 1 Pt s 28 -1.704680 1 Pt dyy 30 -1.704677 1 Pt dzz 34 -1.366928 1 Pt dyy 36 -1.366945 1 Pt dzz 25 -1.226825 1 Pt dxx 69 -0.547289 2 S px Vector 66 Occ=0.000000D+00 E= 5.561475D-01 MO Center= 2.3D-05, 1.5D-03, 1.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.018237 2 S s 89 -9.018233 3 S s 31 8.426583 1 Pt dxx 6 -3.753454 1 Pt s 5 3.578544 1 Pt s 69 -3.281793 2 S px 106 3.281794 3 S px 60 1.650538 2 S px 97 -1.650542 3 S px 51 1.625004 2 S s Vector 67 Occ=0.000000D+00 E= 7.257549D-01 MO Center= 1.4D-05, 5.7D-03, 5.5D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500795 1 Pt px 52 3.235896 2 S s 89 -3.235882 3 S s 69 1.618754 2 S px 106 1.618748 3 S px 10 -1.325465 1 Pt px 16 1.302066 1 Pt px 51 -1.076985 2 S s 88 1.076983 3 S s 37 -0.841907 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.270505D-01 MO Center= 1.7D-05, 2.2D-04, 2.2D-04, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.288697 1 Pt s 4 -23.629543 1 Pt s 6 15.052888 1 Pt s 25 -12.435100 1 Pt dxx 28 -12.064216 1 Pt dyy 30 -12.064216 1 Pt dzz 31 -9.540407 1 Pt dxx 34 -8.460353 1 Pt dyy 36 -8.460355 1 Pt dzz 3 4.601422 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.088101D+00 MO Center= 1.7D-05, 1.9D-03, 1.8D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892708 1 Pt dyz 23 -1.889254 1 Pt dyz 35 -1.391950 1 Pt dyz 28 0.056407 1 Pt dyy 30 -0.054557 1 Pt dzz 82 0.039808 2 S dyz 119 0.039808 3 S dyz 22 -0.036381 1 Pt dyy 24 0.036090 1 Pt dzz 36 0.027257 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104802D+00 MO Center= 1.7D-05, 2.0D-03, 1.9D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443224 1 Pt dyy 30 -1.443223 1 Pt dzz 22 -0.948742 1 Pt dyy 24 0.948742 1 Pt dzz 34 -0.690553 1 Pt dyy 36 0.690554 1 Pt dzz 29 -0.110723 1 Pt dyz 23 0.072787 1 Pt dyz 35 0.052979 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140751D+00 MO Center= 3.0D-05, -1.3D-02, -1.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.491477 2 S s 89 -5.491519 3 S s 16 3.460618 1 Pt px 81 -1.747833 2 S dyy 83 -1.747836 2 S dzz 118 1.747847 3 S dyy 120 1.747850 3 S dzz 78 -1.584509 2 S dxx 115 1.584520 3 S dxx 69 1.210878 2 S px Vector 72 Occ=0.000000D+00 E= 1.147880D+00 MO Center= 2.0D-05, 6.8D-03, 6.6D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.144912 1 Pt dxz 26 2.064035 1 Pt dxy 21 1.349348 1 Pt dxz 33 1.319024 1 Pt dxz 20 -1.298469 1 Pt dxy 32 -1.269288 1 Pt dxy 68 0.212560 2 S pz 105 -0.212563 3 S pz 65 -0.205674 2 S pz 102 0.205676 3 S pz Vector 73 Occ=0.000000D+00 E= 1.148156D+00 MO Center= 9.4D-06, 4.0D-02, 3.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.110026 1 Pt dxy 27 2.030462 1 Pt dxz 20 -1.326011 1 Pt dxy 32 -1.303345 1 Pt dxy 21 -1.276010 1 Pt dxz 33 -1.254199 1 Pt dxz 52 -0.953869 2 S s 89 0.953852 3 S s 16 -0.709064 1 Pt px 81 0.281900 2 S dyy Vector 74 Occ=0.000000D+00 E= 1.160667D+00 MO Center= 2.2D-05, 3.2D-03, 3.1D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.773686 1 Pt fyyz 45 1.602621 1 Pt fyzz 38 -0.630637 1 Pt fxxy 39 -0.607155 1 Pt fxxz 46 -0.386571 1 Pt fzzz 43 -0.321634 1 Pt fyyy 5 0.158697 1 Pt s 52 0.136706 2 S s 89 0.135922 3 S s 6 0.131681 1 Pt s Vector 75 Occ=0.000000D+00 E= 1.160690D+00 MO Center= 1.4D-05, 8.9D-04, 8.5D-04, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.774452 1 Pt fyzz 44 -1.603231 1 Pt fyyz 39 0.628451 1 Pt fxxz 38 -0.605051 1 Pt fxxy 43 -0.387484 1 Pt fyyy 46 0.322521 1 Pt fzzz 65 -0.130049 2 S pz 68 0.130211 2 S pz 102 -0.130047 3 S pz 105 0.130208 3 S pz Vector 76 Occ=0.000000D+00 E= 1.165976D+00 MO Center= 9.9D-06, -8.6D-03, -8.3D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.850471 1 Pt fxyz 76 0.108343 2 S dyz 113 -0.108338 3 S dyz 26 -0.099989 1 Pt dxy 27 -0.096228 1 Pt dxz 42 -0.076358 1 Pt fxzz 32 0.072653 1 Pt dxy 40 0.071349 1 Pt fxyy 33 0.069921 1 Pt dxz 20 0.060765 1 Pt dxy Vector 77 Occ=0.000000D+00 E= 1.176099D+00 MO Center= 1.6D-05, 1.7D-02, 1.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.451231 1 Pt fxxy 39 1.397327 1 Pt fxxz 46 -0.545751 1 Pt fzzz 43 -0.531565 1 Pt fyyy 5 -0.466632 1 Pt s 44 0.407279 1 Pt fyyz 6 -0.404477 1 Pt s 52 -0.370668 2 S s 89 -0.370573 3 S s 4 0.358473 1 Pt s Vector 78 Occ=0.000000D+00 E= 1.176115D+00 MO Center= 1.5D-05, 5.1D-03, 4.9D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.453909 1 Pt fxxz 38 1.399903 1 Pt fxxy 43 -0.545657 1 Pt fyyy 46 0.531606 1 Pt fzzz 45 0.403611 1 Pt fyzz 44 -0.313876 1 Pt fyyz 68 -0.313985 2 S pz 105 -0.313984 3 S pz 65 0.312302 2 S pz 102 0.312301 3 S pz Vector 79 Occ=0.000000D+00 E= 1.182977D+00 MO Center= 1.7D-05, -4.1D-03, -4.0D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.926193 1 Pt fxyy 42 -1.926193 1 Pt fxzz 41 -0.147781 1 Pt fxyz 27 0.056892 1 Pt dxz 75 0.055513 2 S dyy 77 -0.055513 2 S dzz 112 -0.055513 3 S dyy 114 0.055513 3 S dzz 26 -0.054753 1 Pt dxy 33 -0.045690 1 Pt dxz Vector 80 Occ=0.000000D+00 E= 1.227733D+00 MO Center= 1.2D-05, -6.1D-03, -5.9D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.392722 1 Pt s 5 10.798785 1 Pt s 4 -7.836936 1 Pt s 52 6.557842 2 S s 89 6.557819 3 S s 25 -4.474158 1 Pt dxx 34 -4.023156 1 Pt dyy 36 -4.023171 1 Pt dzz 31 -3.804108 1 Pt dxx 28 -3.350499 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.334015D+00 MO Center= 2.1D-05, 2.1D-02, 2.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.905274 2 S s 89 -5.905290 3 S s 16 2.117241 1 Pt px 78 -2.000705 2 S dxx 115 2.000709 3 S dxx 81 -1.969882 2 S dyy 83 -1.969880 2 S dzz 118 1.969886 3 S dyy 120 1.969883 3 S dzz 50 -0.810469 2 S s Vector 82 Occ=0.000000D+00 E= 1.464813D+00 MO Center= 5.5D-05, 2.1D-02, 2.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.995356 2 S pz 105 0.995372 3 S pz 67 0.953765 2 S py 104 -0.953781 3 S py 65 0.892942 2 S pz 102 -0.892957 3 S pz 64 -0.855630 2 S py 101 0.855644 3 S py 71 0.823267 2 S pz 108 -0.823278 3 S pz Vector 83 Occ=0.000000D+00 E= 1.464848D+00 MO Center= 6.1D-05, 1.9D-02, 1.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.995225 2 S py 104 -0.995244 3 S py 68 0.953638 2 S pz 105 -0.953657 3 S pz 64 -0.892799 2 S py 101 0.892817 3 S py 65 -0.855493 2 S pz 102 0.855509 3 S pz 70 -0.823119 2 S py 107 0.823132 3 S py Vector 84 Occ=0.000000D+00 E= 1.478374D+00 MO Center= -2.8D-05, 2.4D-02, 2.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.942206 2 S py 104 0.942185 3 S py 68 0.908253 2 S pz 105 0.908233 3 S pz 64 -0.844855 2 S py 101 -0.844836 3 S py 65 -0.814410 2 S pz 102 -0.814393 3 S pz 38 -0.725338 1 Pt fxxy 39 -0.699202 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478429D+00 MO Center= -2.0D-05, 1.9D-02, 1.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942076 2 S pz 105 -0.942059 3 S pz 67 0.908129 2 S py 104 0.908112 3 S py 65 0.844755 2 S pz 102 0.844740 3 S pz 64 -0.814315 2 S py 101 -0.814300 3 S py 39 0.726015 1 Pt fxxz 38 -0.699852 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.532424D+00 MO Center= 1.5D-05, 3.6D-03, 3.4D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.735305 1 Pt s 4 -11.549245 1 Pt s 6 8.081265 1 Pt s 31 -8.116648 1 Pt dxx 52 6.942009 2 S s 89 6.941998 3 S s 28 -6.441874 1 Pt dyy 30 -6.441876 1 Pt dzz 25 -3.932532 1 Pt dxx 34 -3.707058 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743134D+00 MO Center= 2.7D-05, 1.6D-02, 1.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.098436 2 S s 89 -3.098449 3 S s 16 1.505078 1 Pt px 69 1.414877 2 S px 106 1.414884 3 S px 66 -1.289130 2 S px 103 -1.289137 3 S px 81 -1.063504 2 S dyy 83 -1.063510 2 S dzz 118 1.063509 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825249D+00 MO Center= 7.6D-06, 1.8D-02, 1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.720508 1 Pt s 4 -5.482391 1 Pt s 28 -3.718690 1 Pt dyy 30 -3.718705 1 Pt dzz 6 3.174198 1 Pt s 34 -1.943771 1 Pt dyy 36 -1.943768 1 Pt dzz 31 -1.808899 1 Pt dxx 25 -1.739377 1 Pt dxx 52 1.607342 2 S s Vector 89 Occ=0.000000D+00 E= 1.870948D+00 MO Center= 5.6D-05, 2.2D-02, 2.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.351465 2 S dyz 113 -1.351488 3 S dyz 82 -0.838818 2 S dyz 119 0.838832 3 S dyz 41 -0.357448 1 Pt fxyz 77 -0.026069 2 S dzz 114 0.026069 3 S dzz 75 0.025790 2 S dyy 112 -0.025790 3 S dyy Vector 90 Occ=0.000000D+00 E= 1.871119D+00 MO Center= 5.6D-05, 2.2D-02, 2.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675620 2 S dyy 77 -0.675620 2 S dzz 112 -0.675631 3 S dyy 114 0.675631 3 S dzz 81 -0.419429 2 S dyy 83 0.419429 2 S dzz 118 0.419436 3 S dyy 120 -0.419436 3 S dzz 40 -0.182760 1 Pt fxyy 42 0.182760 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883606D+00 MO Center= -2.1D-05, 2.1D-02, 2.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356876 2 S dyz 113 1.356854 3 S dyz 82 -0.864411 2 S dyz 119 -0.864397 3 S dyz 35 0.234061 1 Pt dyz 29 -0.110231 1 Pt dyz 23 0.034909 1 Pt dyz 75 0.026131 2 S dyy 112 0.026131 3 S dyy 77 -0.025971 2 S dzz Vector 92 Occ=0.000000D+00 E= 1.883657D+00 MO Center= -2.2D-05, 2.1D-02, 2.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678432 2 S dyy 77 -0.678432 2 S dzz 112 0.678421 3 S dyy 114 -0.678421 3 S dzz 81 -0.432227 2 S dyy 83 0.432226 2 S dzz 118 -0.432220 3 S dyy 120 0.432219 3 S dzz 34 0.117153 1 Pt dyy 36 -0.117155 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959774D+00 MO Center= 2.7D-05, 2.0D-02, 1.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940564 2 S dxz 111 0.940569 3 S dxz 73 0.905104 2 S dxy 110 -0.905109 3 S dxy 39 -0.806485 1 Pt fxxz 38 0.776080 1 Pt fxxy 80 0.668182 2 S dxz 117 -0.668186 3 S dxz 79 -0.642991 2 S dxy 116 0.642995 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.960032D+00 MO Center= 2.8D-05, 1.9D-02, 1.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.939962 2 S dxy 110 -0.939967 3 S dxy 74 0.904525 2 S dxz 111 -0.904530 3 S dxz 38 0.805011 1 Pt fxxy 39 0.774662 1 Pt fxxz 79 -0.668151 2 S dxy 116 0.668154 3 S dxy 80 -0.642961 2 S dxz 117 0.642964 3 S dxz Vector 95 Occ=0.000000D+00 E= 2.025679D+00 MO Center= 7.7D-06, 2.1D-02, 2.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991837 2 S dxz 111 -0.991833 3 S dxz 73 0.954371 2 S dxy 110 0.954367 3 S dxy 80 0.825169 2 S dxz 117 0.825166 3 S dxz 79 -0.793999 2 S dxy 116 -0.793996 3 S dxy 33 0.618019 1 Pt dxz 32 -0.594674 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025723D+00 MO Center= 6.6D-06, 2.0D-02, 1.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.991660 2 S dxy 110 0.991655 3 S dxy 74 0.954201 2 S dxz 111 0.954197 3 S dxz 79 -0.825095 2 S dxy 116 -0.825091 3 S dxy 80 -0.793928 2 S dxz 117 -0.793924 3 S dxz 32 -0.618943 1 Pt dxy 33 -0.595563 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173665D+00 MO Center= 1.7D-05, 1.9D-03, 1.8D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.278747 1 Pt pz 14 3.153938 1 Pt py 46 1.972492 1 Pt fzzz 44 1.958317 1 Pt fyyz 43 -1.897973 1 Pt fyyy 45 -1.882074 1 Pt fyzz 39 1.777240 1 Pt fxxz 38 -1.709588 1 Pt fxxy 12 0.666712 1 Pt pz 11 -0.641333 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.173691D+00 MO Center= 1.7D-05, -3.3D-04, -3.1D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.278138 1 Pt py 15 3.153351 1 Pt pz 43 -1.972045 1 Pt fyyy 45 -1.957751 1 Pt fyzz 46 -1.897547 1 Pt fzzz 44 -1.881514 1 Pt fyyz 38 -1.777598 1 Pt fxxy 39 -1.709931 1 Pt fxxz 11 -0.666567 1 Pt py 12 -0.641193 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.224200D+00 MO Center= 1.8D-05, 1.8D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.981217 1 Pt px 52 1.470854 2 S s 89 -1.470857 3 S s 13 1.350300 1 Pt px 59 1.059322 2 S s 96 -1.059319 3 S s 51 -0.740108 2 S s 88 0.740107 3 S s 78 0.734640 2 S dxx 115 -0.734639 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.367348D+00 MO Center= 1.5D-05, 1.0D-02, 9.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.776368 1 Pt s 4 -4.350953 1 Pt s 28 -3.451854 1 Pt dyy 30 -3.451866 1 Pt dzz 52 -2.548622 2 S s 89 -2.548618 3 S s 66 -1.687480 2 S px 103 1.687476 3 S px 6 1.629577 1 Pt s 25 -1.497923 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508764D+00 MO Center= 1.9D-05, 2.4D-03, 2.3D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.157536 1 Pt px 40 -3.991244 1 Pt fxyy 42 -3.991269 1 Pt fxzz 37 -2.963422 1 Pt fxxx 10 -1.808942 1 Pt px 16 -0.781498 1 Pt px 66 0.671922 2 S px 103 0.671926 3 S px 78 0.638273 2 S dxx 115 -0.638276 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.541165D+00 MO Center= 1.5D-05, 6.4D-03, 6.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.605657 1 Pt s 25 -6.328280 1 Pt dxx 28 -5.482953 1 Pt dyy 30 -5.482947 1 Pt dzz 3 -4.491151 1 Pt s 31 -3.373653 1 Pt dxx 6 2.227074 1 Pt s 34 -2.158527 1 Pt dyy 36 -2.158528 1 Pt dzz 52 1.336261 2 S s Vector 103 Occ=0.000000D+00 E= 3.604930D+00 MO Center= 4.6D-05, 2.1D-02, 2.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.956869 1 Pt s 6 5.914761 1 Pt s 51 5.537181 2 S s 88 5.537247 3 S s 52 5.257417 2 S s 89 5.257485 3 S s 4 -4.475685 1 Pt s 28 -2.719807 1 Pt dyy 30 -2.719810 1 Pt dzz 31 -2.580412 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619338D+00 MO Center= -1.1D-05, 2.0D-02, 1.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.713730 2 S s 89 -5.713664 3 S s 51 5.417118 2 S s 88 -5.417050 3 S s 81 -2.586929 2 S dyy 83 -2.586926 2 S dzz 118 2.586899 3 S dyy 120 2.586896 3 S dzz 78 -2.488454 2 S dxx 115 2.488423 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198991D+01 MO Center= 4.4D-05, 2.1D-02, 2.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649735 2 S s 88 3.649777 3 S s 5 2.668432 1 Pt s 6 2.471713 1 Pt s 52 2.407181 2 S s 89 2.407210 3 S s 49 -2.251163 2 S s 86 -2.251189 3 S s 4 -1.863412 1 Pt s 72 -1.687872 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200757D+01 MO Center= -9.5D-06, 2.1D-02, 2.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629811 2 S s 88 -3.629769 3 S s 52 2.580790 2 S s 89 -2.580761 3 S s 49 -2.252265 2 S s 86 2.252239 3 S s 72 -1.708212 2 S dxx 75 -1.700684 2 S dyy 77 -1.700685 2 S dzz 109 1.708192 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313665D+01 MO Center= 1.7D-05, 1.0D-03, 9.6D-04, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.031660 1 Pt s 3 -13.984843 1 Pt s 19 -11.334410 1 Pt dxx 22 -11.375486 1 Pt dyy 24 -11.375487 1 Pt dzz 2 -6.333250 1 Pt s 1 2.405419 1 Pt s 5 1.788314 1 Pt s 25 -0.840788 1 Pt dxx 6 -0.810202 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701114D+01 MO Center= 6.1D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700592 2 S pz 95 -0.700606 3 S pz 57 0.673696 2 S py 94 0.673709 3 S py 55 0.617470 2 S pz 92 0.617482 3 S pz 54 -0.593765 2 S py 91 -0.593776 3 S py 65 0.479740 2 S pz 102 0.479749 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701115D+01 MO Center= 6.6D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700493 2 S py 94 0.700508 3 S py 58 0.673600 2 S pz 95 0.673614 3 S pz 54 -0.617382 2 S py 91 -0.617395 3 S py 55 -0.593680 2 S pz 92 -0.593693 3 S pz 64 -0.479674 2 S py 101 -0.479684 3 S py Vector 110 Occ=0.000000D+00 E= 1.702054D+01 MO Center= -2.7D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701056 2 S pz 95 0.701043 3 S pz 57 0.674335 2 S py 94 -0.674322 3 S py 55 0.617462 2 S pz 92 -0.617450 3 S pz 54 -0.593927 2 S py 91 0.593916 3 S py 65 0.481994 2 S pz 102 -0.481985 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702056D+01 MO Center= -3.2D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701032 2 S py 94 -0.701017 3 S py 58 0.674312 2 S pz 95 -0.674297 3 S pz 54 -0.617440 2 S py 91 0.617427 3 S py 55 -0.593906 2 S pz 92 0.593893 3 S pz 64 -0.481982 2 S py 101 0.481972 3 S py Vector 112 Occ=0.000000D+00 E= 1.715212D+01 MO Center= 2.1D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984334 2 S px 93 0.984335 3 S px 53 -0.857925 2 S px 90 -0.857926 3 S px 63 -0.721595 2 S px 100 -0.721596 3 S px 66 0.504610 2 S px 103 0.504611 3 S px 13 0.395251 1 Pt px 69 -0.274664 2 S px Vector 113 Occ=0.000000D+00 E= 1.736378D+01 MO Center= 1.3D-05, 2.0D-02, 2.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001581 2 S px 93 1.001579 3 S px 31 0.911941 1 Pt dxx 52 -0.875767 2 S s 89 -0.875767 3 S s 53 0.859782 2 S px 90 -0.859781 3 S px 63 0.806347 2 S px 100 -0.806346 3 S px 66 -0.771167 2 S px Vector 114 Occ=0.000000D+00 E= 4.935450D+01 MO Center= 1.7D-05, 1.0D-03, 1.0D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100937 1 Pt pz 11 2.984431 1 Pt py 9 2.351640 1 Pt pz 8 -2.263286 1 Pt py 44 2.015189 1 Pt fyyz 46 2.015154 1 Pt fzzz 39 2.001468 1 Pt fxxz 43 -1.939440 1 Pt fyyy 45 -1.939481 1 Pt fyzz 38 -1.926271 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935499D+01 MO Center= 1.7D-05, 1.1D-03, 1.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100869 1 Pt py 12 2.984366 1 Pt pz 8 -2.351644 1 Pt py 9 -2.263290 1 Pt pz 43 -2.015284 1 Pt fyyy 45 -2.015317 1 Pt fyzz 38 -2.001525 1 Pt fxxy 44 -1.939602 1 Pt fyyz 46 -1.939566 1 Pt fzzz 39 -1.926325 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026998D+01 MO Center= 1.7D-05, 9.7D-04, 9.4D-04, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121104 1 Pt px 13 3.338287 1 Pt px 7 -3.274296 1 Pt px 40 -3.156818 1 Pt fxyy 42 -3.156820 1 Pt fxzz 37 -3.048955 1 Pt fxxx 16 -0.442728 1 Pt px 59 -0.345086 2 S s 96 0.345085 3 S s 52 0.237061 2 S s Vector 117 Occ=0.000000D+00 E= 7.955823D+01 MO Center= 1.7D-05, 1.0D-03, 9.7D-04, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389934 1 Pt s 2 -9.888204 1 Pt s 19 -9.581129 1 Pt dxx 22 -9.593410 1 Pt dyy 24 -9.593410 1 Pt dzz 3 -9.029712 1 Pt s 1 4.699929 1 Pt s 5 -1.058431 1 Pt s 6 -0.705646 1 Pt s 31 0.329739 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942346D+02 MO Center= 4.2D-05, 2.1D-02, 2.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378231 2 S s 85 1.378246 3 S s 49 -1.226933 2 S s 86 -1.226946 3 S s 47 -1.098508 2 S s 84 -1.098520 3 S s 51 0.832437 2 S s 88 0.832446 3 S s 5 0.612230 1 Pt s 50 0.610498 2 S s Vector 119 Occ=0.000000D+00 E= 1.942519D+02 MO Center= -7.6D-06, 2.1D-02, 2.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378399 2 S s 85 -1.378384 3 S s 49 -1.227796 2 S s 86 1.227783 3 S s 47 -1.098552 2 S s 84 1.098541 3 S s 51 0.827564 2 S s 88 -0.827555 3 S s 50 0.607865 2 S s 87 -0.607859 3 S s Vector 120 Occ=0.000000D+00 E= 2.982059D+02 MO Center= 1.7D-05, 1.0D-03, 9.9D-04, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.690090 1 Pt s 2 -4.557555 1 Pt s 19 -3.883845 1 Pt dxx 22 -3.888052 1 Pt dyy 24 -3.888052 1 Pt dzz 3 -3.530653 1 Pt s 1 3.417344 1 Pt s 5 -0.514705 1 Pt s 6 -0.285997 1 Pt s 28 0.152683 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 10 7 9 5 6 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.930 0.930 0.991 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.992 0.999 0.999 0.928 0.928 0.994 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.993 0.997 0.994 0.996 0.996 0.996 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.997 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.996 0.996 0.967 0.976 0.955 0.963 0.960 0.983 0.999 0.998 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.996 0.998 0.997 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.997 0.999 0.997 0.967 0.967 1.000 1.000 0.957 0.968 0.988 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7599 (Exact = 3.7500) center of mass -------------- x = 0.00003197 y = 0.01145389 z = 0.01102260 moments of inertia (a.u.) ------------------ 0.137087221886 0.000162456463 0.000156339363 0.000162456463 1229.536464020372 -0.068493156081 0.000156339363 -0.068493156081 1229.541722982669 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000038 -0.000837 -0.000739 0.001614 1 0 1 0 0.020756 -0.720502 -0.586951 1.328209 1 0 0 1 0.019974 -0.693372 -0.564850 1.278197 2 2 0 0 -18.678889 -353.800260 -280.150922 615.272292 2 1 1 0 0.000018 0.000045 0.000011 -0.000039 2 1 0 1 0.000017 0.000044 0.000011 -0.000037 2 0 2 0 -32.670225 -19.133479 -13.589057 0.052311 2 0 1 1 0.001615 -0.026270 -0.022456 0.050341 2 0 0 2 -32.670349 -19.131462 -13.587333 0.048445 Line search: step= 1.00 grad=-3.0D-06 hess= 2.3D-07 energy= -915.433005 mode=accept new step= 1.00 predicted energy= -915.433005 -------- Step 8 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pt 78.0000 0.00001682 0.00103646 0.00099744 2 S 16.0000 -2.32036672 0.02138161 0.02057651 3 S 16.0000 2.32040119 0.02138099 0.02057591 Atomic Mass ----------- Pt 194.964800 S 31.972070 Effective nuclear repulsion energy (a.u.) 598.3765404431 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0035209088 1.4457265113 1.3912894421 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 175.9 Time prior to 1st pass: 175.9 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4330051434 -1.08D+03 1.07D-06 2.32D-09 177.0 1.68D-06 1.88D-09 d= 0,ls=0.0,diis 2 -915.4330051481 -4.76D-09 5.75D-07 3.17D-09 177.9 6.12D-07 3.57D-09 Total DFT energy = -915.433005148116 One electron energy = -1616.106962113556 Coulomb energy = 602.869324160489 Exchange-Corr. energy = -62.736995806722 Nuclear repulsion energy = 160.541628611673 Numeric. integr. density = 48.999999981903 Total iterative time = 2.0s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914953D+01 MO Center= 2.1D+00, 2.1D-02, 2.1D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.640928 3 S s 84 0.402583 3 S s 48 -0.130948 2 S s 47 -0.082252 2 S s Vector 2 Occ=1.000000D+00 E=-8.914953D+01 MO Center= -2.1D+00, 2.1D-02, 2.1D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.640928 2 S s 47 0.402583 2 S s 85 0.130949 3 S s 84 0.082252 3 S s Vector 3 Occ=1.000000D+00 E=-8.228890D+00 MO Center= 5.3D-01, 2.1D-02, 2.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.461778 3 S s 86 0.409647 3 S s 50 -0.365631 2 S s 49 -0.324365 2 S s 85 -0.251456 3 S s 48 0.199108 2 S s 84 -0.093812 3 S s 47 0.074282 2 S s Vector 4 Occ=1.000000D+00 E=-8.228889D+00 MO Center= -5.3D-01, 2.1D-02, 2.1D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.461838 2 S s 49 0.409654 2 S s 87 0.365707 3 S s 86 0.324374 3 S s 48 -0.251457 2 S s 85 -0.199109 3 S s 47 -0.093812 2 S s 84 -0.074282 3 S s Vector 5 Occ=1.000000D+00 E=-6.195906D+00 MO Center= 1.0D+00, 2.1D-02, 2.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.430949 3 S pz 94 0.414610 3 S py 58 0.271673 2 S pz 57 -0.261372 2 S py 92 -0.230784 3 S pz 91 0.222034 3 S py 55 0.145489 2 S pz 54 -0.139972 2 S py 102 -0.036211 3 S pz 101 0.034838 3 S py Vector 6 Occ=1.000000D+00 E=-6.195905D+00 MO Center= -1.0D+00, 2.1D-02, 2.1D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.430949 2 S pz 57 0.414616 2 S py 95 -0.271674 3 S pz 94 0.261381 3 S py 55 -0.230782 2 S pz 54 0.222036 2 S py 92 -0.145486 3 S pz 91 0.139974 3 S py 65 -0.036195 2 S pz 64 0.034823 2 S py Vector 7 Occ=1.000000D+00 E=-6.195904D+00 MO Center= 1.0D+00, 2.1D-02, 2.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.432937 3 S py 95 0.416523 3 S pz 57 -0.268302 2 S py 58 -0.258128 2 S pz 91 0.231849 3 S py 92 0.223059 3 S pz 54 -0.143684 2 S py 55 -0.138235 2 S pz 101 0.036378 3 S py 102 0.034998 3 S pz Vector 8 Occ=1.000000D+00 E=-6.195903D+00 MO Center= -1.0D+00, 2.1D-02, 2.1D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.432937 2 S py 58 0.416529 2 S pz 94 0.268303 3 S py 95 0.258137 3 S pz 54 0.231847 2 S py 55 0.223060 2 S pz 91 0.143681 3 S py 92 0.138237 3 S pz 64 0.036362 2 S py 65 0.034984 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182338D+00 MO Center= 8.3D-02, 2.1D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.508726 3 S px 56 0.490762 2 S px 90 -0.272400 3 S px 53 0.262784 2 S px 100 -0.043243 3 S px 63 0.041739 2 S px Vector 10 Occ=1.000000D+00 E=-6.182330D+00 MO Center= -8.3D-02, 2.1D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.508833 2 S px 93 0.490874 3 S px 53 0.272391 2 S px 90 0.262774 3 S px 63 0.042625 2 S px 100 0.041098 3 S px Vector 11 Occ=1.000000D+00 E=-4.201010D+00 MO Center= 1.7D-05, 1.0D-03, 9.7D-04, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032321 1 Pt s 2 -0.902033 1 Pt s 4 0.308764 1 Pt s 1 0.305196 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451077D+00 MO Center= 1.7D-05, 1.1D-03, 1.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489613 1 Pt px 7 0.457788 1 Pt px 13 0.122869 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.430763D+00 MO Center= 1.7D-05, 1.0D-03, 9.8D-04, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355327 1 Pt py 12 0.341957 1 Pt pz 8 0.331129 1 Pt py 9 0.318670 1 Pt pz 14 0.086138 1 Pt py 15 0.082897 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430737D+00 MO Center= 1.7D-05, 1.0D-03, 9.8D-04, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355326 1 Pt pz 11 -0.341956 1 Pt py 9 0.331128 1 Pt pz 8 -0.318669 1 Pt py 15 0.086139 1 Pt pz 14 -0.082898 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767971D-01 MO Center= 4.8D-05, 1.9D-02, 1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509718 2 S s 88 0.509725 3 S s 50 -0.256896 2 S s 87 -0.256900 3 S s 52 0.199999 2 S s 89 0.200002 3 S s 49 -0.156134 2 S s 86 -0.156136 3 S s 3 -0.119896 1 Pt s 25 0.091784 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.614104D-01 MO Center= -1.3D-05, 2.1D-02, 2.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530306 2 S s 88 -0.530299 3 S s 50 -0.265785 2 S s 87 0.265782 3 S s 52 0.198520 2 S s 89 -0.198517 3 S s 49 -0.161685 2 S s 86 0.161682 3 S s 48 0.075076 2 S s 85 -0.075075 3 S s Vector 17 Occ=1.000000D+00 E=-6.365627D-01 MO Center= 2.1D-05, 1.4D-02, 1.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.366848 1 Pt dxx 66 0.308580 2 S px 103 -0.308581 3 S px 25 0.243821 1 Pt dxx 3 -0.223527 1 Pt s 22 -0.197733 1 Pt dyy 24 -0.197735 1 Pt dzz 63 0.153533 2 S px 100 -0.153534 3 S px 51 -0.147482 2 S s Vector 18 Occ=1.000000D+00 E=-6.035483D-01 MO Center= 1.8D-05, 1.0D-02, 9.6D-03, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.567160 1 Pt dxy 21 0.545833 1 Pt dxz 26 0.296075 1 Pt dxy 27 0.284942 1 Pt dxz 67 -0.220431 2 S py 104 0.220432 3 S py 68 -0.212142 2 S pz 105 0.212143 3 S pz 64 -0.106554 2 S py 101 0.106555 3 S py Vector 19 Occ=1.000000D+00 E=-6.035207D-01 MO Center= 2.2D-05, 1.1D-02, 1.0D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.567035 1 Pt dxz 20 0.545714 1 Pt dxy 27 -0.296035 1 Pt dxz 26 0.284904 1 Pt dxy 68 0.220674 2 S pz 105 -0.220675 3 S pz 67 -0.212376 2 S py 104 0.212377 3 S py 65 0.106672 2 S pz 102 -0.106672 3 S pz Vector 20 Occ=1.000000D+00 E=-5.576678D-01 MO Center= 1.1D-05, 2.4D-02, 2.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.325477 2 S pz 105 -0.325476 3 S pz 67 0.313242 2 S py 104 0.313242 3 S py 65 -0.156888 2 S pz 102 -0.156888 3 S pz 64 0.150991 2 S py 101 0.150991 3 S py 71 -0.127403 2 S pz 108 -0.127403 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576509D-01 MO Center= 2.2D-05, 2.3D-02, 2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325625 2 S py 104 0.325625 3 S py 68 0.313385 2 S pz 105 0.313385 3 S pz 64 0.156966 2 S py 101 0.156967 3 S py 65 0.151066 2 S pz 102 0.151066 3 S pz 70 0.127437 2 S py 107 0.127437 3 S py Vector 22 Occ=1.000000D+00 E=-5.412210D-01 MO Center= 2.5D-05, -3.1D-03, -3.0D-03, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.605312 1 Pt dyy 24 -0.605312 1 Pt dzz 28 0.297293 1 Pt dyy 30 -0.297293 1 Pt dzz 34 0.099888 1 Pt dyy 36 -0.099888 1 Pt dzz 23 -0.046440 1 Pt dyz Vector 23 Occ=1.000000D+00 E=-5.371906D-01 MO Center= 1.8D-05, 2.4D-02, 2.3D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.444059 2 S px 103 0.444058 3 S px 63 0.209085 2 S px 100 0.209085 3 S px 69 0.165315 2 S px 106 0.165314 3 S px 16 -0.157079 1 Pt px 10 0.149623 1 Pt px 56 -0.144415 2 S px 93 -0.144415 3 S px Vector 24 Occ=1.000000D+00 E=-4.933208D-01 MO Center= 1.0D-05, 1.2D-02, 1.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.655101 1 Pt dxz 20 0.630496 1 Pt dxy 27 -0.322599 1 Pt dxz 26 0.310482 1 Pt dxy 68 -0.249557 2 S pz 105 0.249556 3 S pz 67 0.240184 2 S py 104 -0.240183 3 S py 65 -0.122580 2 S pz 102 0.122579 3 S pz Vector 25 Occ=1.000000D+00 E=-4.932933D-01 MO Center= 8.2D-06, 6.7D-03, 6.4D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.654940 1 Pt dxy 21 0.630342 1 Pt dxz 26 0.322545 1 Pt dxy 27 0.310431 1 Pt dxz 67 0.249216 2 S py 104 -0.249213 3 S py 68 0.239856 2 S pz 105 -0.239852 3 S pz 64 0.122418 2 S py 101 -0.122416 3 S py Vector 26 Occ=1.000000D+00 E=-4.883407D-01 MO Center= 1.4D-05, 1.5D-03, 1.5D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500505 1 Pt s 19 -0.501466 1 Pt dxx 3 -0.392752 1 Pt s 25 -0.248593 1 Pt dxx 22 0.235267 1 Pt dyy 24 0.235286 1 Pt dzz 2 0.230634 1 Pt s 6 0.200981 1 Pt s 28 0.138452 1 Pt dyy 30 0.138461 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.153775D-01 MO Center= 1.9D-05, 1.1D-04, 1.1D-04, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170572 1 Pt dyz 29 0.599515 1 Pt dyz 35 0.265413 1 Pt dyz 82 0.026689 2 S dyz 119 0.026689 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.243915D-01 MO Center= 1.8D-05, -1.5D-02, -1.4D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.134121 1 Pt s 5 0.699958 1 Pt s 3 -0.355010 1 Pt s 19 0.335749 1 Pt dxx 69 -0.333669 2 S px 106 0.333669 3 S px 66 -0.314978 2 S px 103 0.314978 3 S px 52 -0.239880 2 S s 89 -0.239880 3 S s Vector 29 Occ=0.000000D+00 E=-1.803634D-01 MO Center= 1.7D-05, 9.8D-04, 9.5D-04, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743309 1 Pt pz 17 0.715213 1 Pt py 15 -0.231985 1 Pt pz 14 0.223216 1 Pt py 12 0.198320 1 Pt pz 11 -0.190824 1 Pt py 80 -0.117984 2 S dxz 117 0.117984 3 S dxz 71 0.113594 2 S pz 79 0.113525 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.803132D-01 MO Center= 1.8D-05, 3.1D-02, 3.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.743037 1 Pt py 18 0.714952 1 Pt pz 14 0.231715 1 Pt py 15 0.222957 1 Pt pz 11 -0.198135 1 Pt py 12 -0.190646 1 Pt pz 79 0.117698 2 S dxy 116 -0.117698 3 S dxy 70 -0.113664 2 S py 80 0.113249 2 S dxz Vector 31 Occ=0.000000D+00 E=-1.205766D-01 MO Center= 3.3D-05, 2.9D-03, 2.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.499416 2 S s 96 -1.499427 3 S s 16 0.529026 1 Pt px 69 0.309333 2 S px 106 0.309337 3 S px 51 -0.297861 2 S s 88 0.297862 3 S s 52 -0.265310 2 S s 89 0.265312 3 S s 50 0.099470 2 S s Vector 32 Occ=0.000000D+00 E=-1.116824D-01 MO Center= 1.9D-06, 1.6D-02, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.483510 2 S s 96 1.483500 3 S s 31 -0.737585 1 Pt dxx 4 -0.645925 1 Pt s 34 -0.486623 1 Pt dyy 36 -0.486622 1 Pt dzz 69 0.482520 2 S px 106 -0.482518 3 S px 6 -0.401160 1 Pt s 3 0.398683 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.089056D-02 MO Center= 5.1D-05, -3.2D-03, -3.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.819946 2 S py 98 0.819952 3 S py 62 0.789592 2 S pz 99 0.789597 3 S pz 17 -0.596740 1 Pt py 18 -0.574648 1 Pt pz 6 -0.207010 1 Pt s 70 -0.200460 2 S py 107 -0.200462 3 S py 71 -0.193039 2 S pz Vector 34 Occ=0.000000D+00 E=-7.087065D-02 MO Center= 4.2D-05, 3.0D-02, 2.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.822241 2 S pz 99 -0.822247 3 S pz 61 0.791799 2 S py 98 0.791805 3 S py 18 0.597612 1 Pt pz 17 -0.575487 1 Pt py 71 0.201237 2 S pz 108 0.201239 3 S pz 70 -0.193786 2 S py 107 -0.193788 3 S py Vector 35 Occ=0.000000D+00 E=-6.436672D-02 MO Center= 3.8D-06, 7.0D-02, 6.7D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.416970 1 Pt s 60 -1.384582 2 S px 97 1.384582 3 S px 59 -0.438673 2 S s 96 -0.438670 3 S s 69 0.403399 2 S px 106 -0.403401 3 S px 52 0.317749 2 S s 89 0.317753 3 S s 66 0.152711 2 S px Vector 36 Occ=0.000000D+00 E=-6.236483D-02 MO Center= 2.3D-05, 3.1D-02, 3.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.791868 2 S py 98 -0.791867 3 S py 62 0.763411 2 S pz 99 -0.763411 3 S pz 70 -0.226286 2 S py 107 0.226286 3 S py 71 -0.218155 2 S pz 108 0.218155 3 S pz 67 -0.114039 2 S py 104 0.114039 3 S py Vector 37 Occ=0.000000D+00 E=-6.235295D-02 MO Center= -7.3D-06, 2.2D-02, 2.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.792166 2 S pz 99 0.792158 3 S pz 61 0.763696 2 S py 98 -0.763689 3 S py 71 0.226597 2 S pz 108 -0.226595 3 S pz 70 -0.218453 2 S py 107 0.218451 3 S py 68 0.114107 2 S pz 105 -0.114106 3 S pz Vector 38 Occ=0.000000D+00 E=-5.351319D-02 MO Center= -9.9D-06, 4.3D-02, 4.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983980 2 S s 96 -1.983973 3 S s 16 1.822344 1 Pt px 60 1.739686 2 S px 97 1.739675 3 S px 52 0.224960 2 S s 89 -0.224964 3 S s 78 -0.204364 2 S dxx 115 0.204364 3 S dxx 69 0.190032 2 S px Vector 39 Occ=0.000000D+00 E= 2.360207D-02 MO Center= 1.5D-05, -4.1D-02, -3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.664212 1 Pt px 59 4.234261 2 S s 96 -4.234263 3 S s 69 1.725218 2 S px 106 1.725213 3 S px 52 1.414758 2 S s 89 -1.414748 3 S s 60 0.669103 2 S px 97 0.669107 3 S px 78 -0.256233 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.091538D-02 MO Center= 1.9D-05, 6.9D-03, 6.6D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.790851 1 Pt dyy 36 -0.790851 1 Pt dzz 81 0.274516 2 S dyy 83 -0.274516 2 S dzz 118 0.274517 3 S dyy 120 -0.274517 3 S dzz 28 -0.262919 1 Pt dyy 30 0.262919 1 Pt dzz 22 -0.206239 1 Pt dyy 24 0.206238 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.744494D-02 MO Center= 1.9D-05, 7.5D-03, 7.2D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543486 1 Pt dyz 82 0.575443 2 S dyz 119 0.575445 3 S dyz 29 -0.557447 1 Pt dyz 23 -0.437694 1 Pt dyz 76 0.137044 2 S dyz 113 0.137044 3 S dyz 34 0.032560 1 Pt dyy 36 -0.026648 1 Pt dzz Vector 42 Occ=0.000000D+00 E= 4.688676D-02 MO Center= 1.3D-05, -2.6D-02, -2.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.421774 1 Pt s 59 -5.954381 2 S s 96 -5.954343 3 S s 4 -3.388188 1 Pt s 60 -3.190012 2 S px 97 3.190003 3 S px 34 -3.050151 1 Pt dyy 36 -3.050208 1 Pt dzz 31 -2.705130 1 Pt dxx 25 -1.722783 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.886270D-02 MO Center= 2.0D-05, 1.1D-02, 1.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347322 1 Pt dxz 32 1.296598 1 Pt dxy 71 -0.478240 2 S pz 108 0.478240 3 S pz 70 0.460235 2 S py 107 -0.460235 3 S py 27 0.397114 1 Pt dxz 80 0.392252 2 S dxz 117 0.392253 3 S dxz 26 -0.382163 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.899225D-02 MO Center= 2.2D-05, 3.3D-02, 3.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.346884 1 Pt dxy 33 1.296176 1 Pt dxz 70 0.477347 2 S py 107 -0.477347 3 S py 16 0.464681 1 Pt px 71 0.459376 2 S pz 108 -0.459375 3 S pz 26 -0.396499 1 Pt dxy 79 -0.391672 2 S dxy 116 -0.391674 3 S dxy Vector 45 Occ=0.000000D+00 E= 1.137229D-01 MO Center= 2.2D-05, 2.2D-02, 2.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.543341 2 S dyy 83 -0.543341 2 S dzz 118 -0.543342 3 S dyy 120 0.543343 3 S dzz 75 0.124822 2 S dyy 77 -0.124822 2 S dzz 112 -0.124822 3 S dyy 114 0.124822 3 S dzz 40 -0.064587 1 Pt fxyy 42 0.064587 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.137899D-01 MO Center= 2.1D-05, 2.2D-02, 2.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.086759 2 S dyz 119 -1.086761 3 S dyz 76 0.249678 2 S dyz 113 -0.249678 3 S dyz 41 -0.124904 1 Pt fxyz Vector 47 Occ=0.000000D+00 E= 1.142215D-01 MO Center= 4.0D-05, 2.0D-02, 1.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.390965 1 Pt s 52 -3.281372 2 S s 89 -3.281381 3 S s 69 -2.618818 2 S px 106 2.618828 3 S px 60 1.990503 2 S px 97 -1.990528 3 S px 6 -1.527393 1 Pt s 4 -1.461492 1 Pt s 31 1.432375 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271376D-01 MO Center= -4.7D-06, 1.5D-02, 1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.679647 2 S s 96 -2.679637 3 S s 16 2.426208 1 Pt px 60 2.327831 2 S px 97 2.327814 3 S px 69 -1.163156 2 S px 106 -1.163134 3 S px 52 -0.816085 2 S s 89 0.816053 3 S s 13 -0.775557 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.314957D-01 MO Center= 2.4D-05, 2.2D-02, 2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.272545 2 S pz 108 -1.272550 3 S pz 70 1.219159 2 S py 107 1.219163 3 S py 62 0.868079 2 S pz 99 0.868083 3 S pz 61 -0.831657 2 S py 98 -0.831661 3 S py 68 0.424843 2 S pz 105 0.424844 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315019D-01 MO Center= 2.4D-05, 6.2D-02, 6.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.270823 2 S py 107 1.270827 3 S py 71 1.217494 2 S pz 108 1.217499 3 S pz 61 -0.867884 2 S py 98 -0.867888 3 S py 62 -0.831469 2 S pz 99 -0.831473 3 S pz 67 -0.424143 2 S py 104 -0.424144 3 S py Vector 51 Occ=0.000000D+00 E= 1.572217D-01 MO Center= 9.9D-06, 2.1D-02, 2.0D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.458798 2 S pz 108 1.458795 3 S pz 70 1.402027 2 S py 107 -1.402025 3 S py 62 1.151695 2 S pz 99 -1.151692 3 S pz 61 -1.106876 2 S py 98 1.106873 3 S py 68 0.459533 2 S pz 105 -0.459532 3 S pz Vector 52 Occ=0.000000D+00 E= 1.572431D-01 MO Center= 1.8D-06, 3.3D-02, 3.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.458343 2 S py 107 -1.458335 3 S py 71 1.401589 2 S pz 108 -1.401582 3 S pz 61 -1.151094 2 S py 98 1.151092 3 S py 62 -1.106296 2 S pz 99 1.106295 3 S pz 67 -0.459362 2 S py 104 0.459359 3 S py Vector 53 Occ=0.000000D+00 E= 1.651870D-01 MO Center= 5.5D-05, 4.0D-02, 3.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.504285 1 Pt s 4 -3.980257 1 Pt s 31 -3.270203 1 Pt dxx 28 -1.904456 1 Pt dyy 30 -1.904123 1 Pt dzz 34 -1.864667 1 Pt dyy 36 -1.865719 1 Pt dzz 25 -1.729255 1 Pt dxx 69 1.727446 2 S px 106 -1.727469 3 S px Vector 54 Occ=0.000000D+00 E= 1.693537D-01 MO Center= 1.6D-05, -3.7D-02, -3.6D-02, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.761809 1 Pt pz 17 0.733124 1 Pt py 80 0.674656 2 S dxz 117 -0.674655 3 S dxz 79 -0.649252 2 S dxy 116 0.649252 3 S dxy 15 0.457093 1 Pt pz 14 -0.439881 1 Pt py 71 0.384716 2 S pz 108 0.384708 3 S pz Vector 55 Occ=0.000000D+00 E= 1.697268D-01 MO Center= 4.4D-07, -3.8D-02, -3.7D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.854840 1 Pt s 4 -1.162343 1 Pt s 31 -0.816967 1 Pt dxx 17 0.732043 1 Pt py 18 0.704480 1 Pt pz 79 -0.654083 2 S dxy 116 0.654084 3 S dxy 6 0.627651 1 Pt s 80 -0.629455 2 S dxz 117 0.629457 3 S dxz Vector 56 Occ=0.000000D+00 E= 1.758929D-01 MO Center= 1.0D-05, 7.0D-02, 6.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.643566 1 Pt dyy 36 -0.643569 1 Pt dzz 81 -0.467735 2 S dyy 83 0.467736 2 S dzz 118 -0.467732 3 S dyy 120 0.467733 3 S dzz 28 -0.177988 1 Pt dyy 30 0.177986 1 Pt dzz 18 -0.142826 1 Pt pz 17 0.137457 1 Pt py Vector 57 Occ=0.000000D+00 E= 1.785852D-01 MO Center= 9.6D-06, 5.5D-02, 5.3D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.344837 1 Pt dyz 82 -0.928007 2 S dyz 119 -0.928003 3 S dyz 29 -0.397855 1 Pt dyz 23 -0.271026 1 Pt dyz 76 -0.219576 2 S dyz 113 -0.219575 3 S dyz 17 0.102773 1 Pt py 18 0.098909 1 Pt pz 79 -0.095546 2 S dxy Vector 58 Occ=0.000000D+00 E= 1.828600D-01 MO Center= 6.0D-06, 3.8D-02, 3.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.502228 1 Pt px 59 1.997703 2 S s 96 -1.997693 3 S s 69 1.952365 2 S px 106 1.952354 3 S px 52 -0.879634 2 S s 89 0.879638 3 S s 78 0.558646 2 S dxx 115 -0.558644 3 S dxx 66 -0.531672 2 S px Vector 59 Occ=0.000000D+00 E= 3.474505D-01 MO Center= 7.3D-05, -4.4D-02, -4.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.970815 1 Pt px 52 7.761539 2 S s 89 -7.761827 3 S s 59 3.613976 2 S s 96 -3.613522 3 S s 69 2.813166 2 S px 106 2.813250 3 S px 51 -2.084974 2 S s 88 2.085068 3 S s 81 -1.310088 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.494552D-01 MO Center= -4.1D-05, -1.7D-02, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.806683 1 Pt s 5 9.171903 1 Pt s 4 -8.173277 1 Pt s 34 -6.262077 1 Pt dyy 36 -6.262094 1 Pt dzz 59 -5.435773 2 S s 96 -5.436093 3 S s 31 -5.062557 1 Pt dxx 25 -3.919332 1 Pt dxx 52 3.715605 2 S s Vector 61 Occ=0.000000D+00 E= 3.763213D-01 MO Center= 2.0D-05, 4.2D-03, 4.0D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.020056 1 Pt pz 14 1.944056 1 Pt py 12 0.843161 1 Pt pz 11 -0.811439 1 Pt py 18 0.733487 1 Pt pz 17 -0.705891 1 Pt py 62 -0.473530 2 S pz 99 -0.473533 3 S pz 39 0.461134 1 Pt fxxz 61 0.455714 2 S py Vector 62 Occ=0.000000D+00 E= 3.764926D-01 MO Center= 1.5D-05, -2.4D-02, -2.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.649402 1 Pt s 14 -2.005195 1 Pt py 15 -1.929755 1 Pt pz 5 1.351012 1 Pt s 4 -1.068645 1 Pt s 11 0.836905 1 Pt py 12 0.805419 1 Pt pz 34 -0.774594 1 Pt dyy 36 -0.774505 1 Pt dzz 17 0.732897 1 Pt py Vector 63 Occ=0.000000D+00 E= 4.014505D-01 MO Center= 1.3D-05, 7.2D-03, 6.9D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.153690 1 Pt dxz 32 2.072613 1 Pt dxy 71 -0.946732 2 S pz 108 0.946729 3 S pz 70 0.911092 2 S py 107 -0.911088 3 S py 80 -0.812987 2 S dxz 117 -0.812985 3 S dxz 79 0.782381 2 S dxy 116 0.782379 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.018142D-01 MO Center= 1.7D-05, 4.4D-02, 4.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.154956 1 Pt dxy 33 2.073831 1 Pt dxz 70 0.942165 2 S py 107 -0.942163 3 S py 71 0.906697 2 S pz 108 -0.906694 3 S pz 79 0.810863 2 S dxy 116 0.810861 3 S dxy 16 0.804588 1 Pt px 80 0.780338 2 S dxz Vector 65 Occ=0.000000D+00 E= 4.203795D-01 MO Center= 1.8D-05, 3.5D-02, 3.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.936942 1 Pt s 4 -3.767017 1 Pt s 6 3.010178 1 Pt s 31 -2.964207 1 Pt dxx 28 -1.710302 1 Pt dyy 30 -1.710299 1 Pt dzz 34 -1.439780 1 Pt dyy 36 -1.439797 1 Pt dzz 25 -1.264656 1 Pt dxx 69 -0.813044 2 S px Vector 66 Occ=0.000000D+00 E= 5.447749D-01 MO Center= 2.2D-05, -2.2D-03, -2.1D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.949375 2 S s 89 -8.949371 3 S s 31 8.644301 1 Pt dxx 6 -3.799343 1 Pt s 69 -3.260546 2 S px 106 3.260546 3 S px 5 3.040971 1 Pt s 60 1.633742 2 S px 97 -1.633746 3 S px 51 1.589012 2 S s Vector 67 Occ=0.000000D+00 E= 7.123435D-01 MO Center= 1.4D-05, 5.2D-03, 5.0D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.544382 1 Pt px 52 3.078029 2 S s 89 -3.078015 3 S s 69 1.581145 2 S px 106 1.581139 3 S px 10 -1.348796 1 Pt px 16 1.161876 1 Pt px 51 -1.042731 2 S s 88 1.042729 3 S s 37 -0.833282 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.240705D-01 MO Center= 1.7D-05, 5.0D-04, 4.8D-04, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.846454 1 Pt s 4 -23.262543 1 Pt s 6 14.530650 1 Pt s 25 -12.282358 1 Pt dxx 28 -11.906631 1 Pt dyy 30 -11.906630 1 Pt dzz 31 -9.327208 1 Pt dxx 34 -8.285872 1 Pt dyy 36 -8.285874 1 Pt dzz 3 4.516194 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107381D+00 MO Center= 1.7D-05, 1.2D-03, 1.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442911 1 Pt dyy 30 -1.442910 1 Pt dzz 22 -0.948801 1 Pt dyy 24 0.948801 1 Pt dzz 34 -0.689787 1 Pt dyy 36 0.689787 1 Pt dzz 29 -0.110703 1 Pt dyz 23 0.072794 1 Pt dyz 35 0.052922 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.126992D+00 MO Center= 1.6D-05, 1.2D-03, 1.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873606 1 Pt dyz 23 -1.914664 1 Pt dyz 35 -1.364464 1 Pt dyz 28 0.056841 1 Pt dyy 30 -0.053393 1 Pt dzz 22 -0.036941 1 Pt dyy 24 0.036508 1 Pt dzz 82 0.034391 2 S dyz 119 0.034391 3 S dyz 36 0.027511 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.130254D+00 MO Center= 2.8D-05, -4.7D-03, -4.5D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.964894 2 S s 89 -5.964940 3 S s 16 3.689441 1 Pt px 81 -1.888626 2 S dyy 83 -1.888625 2 S dzz 118 1.888642 3 S dyy 120 1.888641 3 S dzz 78 -1.728843 2 S dxx 115 1.728856 3 S dxx 69 1.288441 2 S px Vector 72 Occ=0.000000D+00 E= 1.143969D+00 MO Center= 1.9D-05, 7.8D-03, 7.5D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.123289 1 Pt dxz 26 2.043334 1 Pt dxy 21 1.332968 1 Pt dxz 33 1.311316 1 Pt dxz 20 -1.282773 1 Pt dxy 32 -1.261937 1 Pt dxy 68 0.254250 2 S pz 105 -0.254252 3 S pz 67 -0.244676 2 S py 104 0.244678 3 S py Vector 73 Occ=0.000000D+00 E= 1.144250D+00 MO Center= 1.5D-05, 2.8D-02, 2.7D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.108101 1 Pt dxy 27 2.028718 1 Pt dxz 20 -1.322309 1 Pt dxy 32 -1.306664 1 Pt dxy 21 -1.272516 1 Pt dxz 33 -1.257460 1 Pt dxz 52 -0.702296 2 S s 89 0.702212 3 S s 16 -0.543513 1 Pt px 67 -0.253548 2 S py Vector 74 Occ=0.000000D+00 E= 1.165317D+00 MO Center= 1.2D-05, 2.6D-02, 2.5D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.523574 1 Pt fxxy 39 1.466214 1 Pt fxxz 5 -0.703207 1 Pt s 6 -0.575692 1 Pt s 4 0.515790 1 Pt s 52 -0.473753 2 S s 89 -0.473498 3 S s 43 -0.407059 1 Pt fyyy 46 -0.405508 1 Pt fzzz 67 0.403253 2 S py Vector 75 Occ=0.000000D+00 E= 1.165371D+00 MO Center= 1.3D-05, 6.8D-03, 6.6D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.525778 1 Pt fxxz 38 1.468335 1 Pt fxxy 43 -0.406501 1 Pt fyyy 46 0.408047 1 Pt fzzz 68 -0.404265 2 S pz 105 -0.404264 3 S pz 65 0.387257 2 S pz 67 0.389045 2 S py 102 0.387255 3 S pz 104 0.389044 3 S py Vector 76 Occ=0.000000D+00 E= 1.173612D+00 MO Center= 1.7D-05, -5.0D-03, -4.8D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.925404 1 Pt fxyy 42 -1.925403 1 Pt fxzz 41 -0.147721 1 Pt fxyz 27 0.065208 1 Pt dxz 26 -0.062757 1 Pt dxy 75 0.058611 2 S dyy 77 -0.058611 2 S dzz 112 -0.058612 3 S dyy 114 0.058612 3 S dzz 33 -0.050779 1 Pt dxz Vector 77 Occ=0.000000D+00 E= 1.192289D+00 MO Center= 1.7D-05, -2.9D-03, -2.8D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.850718 1 Pt fxyz 76 0.120308 2 S dyz 113 -0.120308 3 S dyz 42 -0.074478 1 Pt fxzz 40 0.073239 1 Pt fxyy 26 -0.045606 1 Pt dxy 27 -0.043891 1 Pt dxz 32 0.038350 1 Pt dxy 33 0.036907 1 Pt dxz 20 0.026557 1 Pt dxy Vector 78 Occ=0.000000D+00 E= 1.207378D+00 MO Center= 2.6D-05, 1.2D-02, 1.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.873862 1 Pt s 6 1.792027 1 Pt s 44 1.757967 1 Pt fyyz 45 1.570769 1 Pt fyzz 4 -1.325099 1 Pt s 52 1.041634 2 S s 89 1.041914 3 S s 25 -0.730298 1 Pt dxx 31 -0.662922 1 Pt dxx 34 -0.651978 1 Pt dyy Vector 79 Occ=0.000000D+00 E= 1.207433D+00 MO Center= 1.7D-05, 1.1D-03, 1.0D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778224 1 Pt fyzz 44 -1.589290 1 Pt fyyz 43 -0.550149 1 Pt fyyy 46 0.485507 1 Pt fzzz 39 0.258071 1 Pt fxxz 38 -0.248366 1 Pt fxxy 68 0.080774 2 S pz 105 0.080774 3 S pz 67 -0.077737 2 S py 104 -0.077736 3 S py Vector 80 Occ=0.000000D+00 E= 1.210200D+00 MO Center= 2.0D-06, -2.3D-02, -2.2D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.411685 1 Pt s 6 12.005968 1 Pt s 4 -8.761437 1 Pt s 52 6.812522 2 S s 89 6.812453 3 S s 25 -4.893936 1 Pt dxx 34 -4.346597 1 Pt dyy 36 -4.346631 1 Pt dzz 31 -4.295577 1 Pt dxx 28 -3.864141 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320435D+00 MO Center= 2.1D-05, 2.0D-02, 2.0D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712656 2 S s 89 -5.712674 3 S s 16 2.008879 1 Pt px 78 -1.911236 2 S dxx 115 1.911240 3 S dxx 81 -1.897915 2 S dyy 83 -1.897913 2 S dzz 118 1.897919 3 S dyy 120 1.897917 3 S dzz 50 -0.772043 2 S s Vector 82 Occ=0.000000D+00 E= 1.416046D+00 MO Center= 5.0D-05, 2.0D-02, 2.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993236 2 S pz 105 0.993250 3 S pz 67 0.956139 2 S py 104 -0.956153 3 S py 65 0.881052 2 S pz 102 -0.881065 3 S pz 64 -0.848146 2 S py 101 0.848158 3 S py 71 0.841996 2 S pz 108 -0.842006 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416092D+00 MO Center= 5.1D-05, 1.9D-02, 1.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993072 2 S py 104 -0.993087 3 S py 68 0.955981 2 S pz 105 -0.955996 3 S pz 64 -0.880885 2 S py 101 0.880899 3 S py 65 -0.847985 2 S pz 102 0.847998 3 S pz 70 -0.841802 2 S py 107 0.841813 3 S py Vector 84 Occ=0.000000D+00 E= 1.436157D+00 MO Center= -1.7D-05, 2.2D-02, 2.1D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.924259 2 S py 104 -0.924242 3 S py 68 -0.889714 2 S pz 105 -0.889698 3 S pz 38 0.846425 1 Pt fxxy 39 0.814790 1 Pt fxxz 64 0.818293 2 S py 101 0.818279 3 S py 65 0.787709 2 S pz 102 0.787695 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436204D+00 MO Center= -1.6D-05, 1.8D-02, 1.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924086 2 S pz 105 0.924070 3 S pz 67 -0.889547 2 S py 104 -0.889532 3 S py 39 -0.847028 1 Pt fxxz 38 0.815370 1 Pt fxxy 65 -0.818140 2 S pz 102 -0.818126 3 S pz 64 0.787562 2 S py 101 0.787548 3 S py Vector 86 Occ=0.000000D+00 E= 1.529883D+00 MO Center= 1.5D-05, 5.4D-03, 5.2D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.564419 1 Pt s 4 -11.418170 1 Pt s 31 -8.097645 1 Pt dxx 6 7.873773 1 Pt s 52 6.834815 2 S s 89 6.834803 3 S s 28 -6.388331 1 Pt dyy 30 -6.388333 1 Pt dzz 25 -3.888644 1 Pt dxx 34 -3.637880 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.725014D+00 MO Center= 2.8D-05, 1.6D-02, 1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.002309 2 S s 89 -3.002324 3 S s 16 1.467351 1 Pt px 69 1.414862 2 S px 106 1.414870 3 S px 66 -1.278565 2 S px 103 -1.278573 3 S px 81 -1.023678 2 S dyy 83 -1.023687 2 S dzz 118 1.023683 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807487D+00 MO Center= 6.3D-06, 1.8D-02, 1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.606363 1 Pt s 4 -5.450975 1 Pt s 28 -3.688534 1 Pt dyy 30 -3.688547 1 Pt dzz 6 3.033815 1 Pt s 34 -1.898088 1 Pt dyy 36 -1.898087 1 Pt dzz 31 -1.810326 1 Pt dxx 25 -1.690081 1 Pt dxx 52 1.533737 2 S s Vector 89 Occ=0.000000D+00 E= 1.817071D+00 MO Center= 7.3D-05, 2.2D-02, 2.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674404 2 S dyy 77 -0.674404 2 S dzz 112 -0.674420 3 S dyy 114 0.674420 3 S dzz 81 -0.423378 2 S dyy 83 0.423378 2 S dzz 118 0.423388 3 S dyy 120 -0.423388 3 S dzz 40 -0.193593 1 Pt fxyy 42 0.193593 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817180D+00 MO Center= 7.4D-05, 2.2D-02, 2.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.348532 2 S dyz 113 -1.348565 3 S dyz 82 -0.846703 2 S dyz 119 0.846724 3 S dyz 41 -0.396735 1 Pt fxyz 77 -0.026003 2 S dzz 114 0.026004 3 S dzz 75 0.025711 2 S dyy 112 -0.025712 3 S dyy Vector 91 Occ=0.000000D+00 E= 1.829738D+00 MO Center= -3.9D-05, 2.1D-02, 2.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677451 2 S dyy 77 -0.677451 2 S dzz 112 0.677435 3 S dyy 114 -0.677435 3 S dzz 81 -0.436362 2 S dyy 83 0.436362 2 S dzz 118 -0.436352 3 S dyy 120 0.436352 3 S dzz 34 0.121571 1 Pt dyy 36 -0.121573 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829742D+00 MO Center= -3.9D-05, 2.1D-02, 2.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354892 2 S dyz 113 1.354859 3 S dyz 82 -0.872742 2 S dyz 119 -0.872721 3 S dyz 35 0.243754 1 Pt dyz 29 -0.120198 1 Pt dyz 23 0.040343 1 Pt dyz 75 0.025791 2 S dyy 77 -0.025765 2 S dzz 112 0.025790 3 S dyy Vector 93 Occ=0.000000D+00 E= 1.933521D+00 MO Center= 3.0D-05, 2.0D-02, 1.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941796 2 S dxz 111 0.941802 3 S dxz 73 0.906322 2 S dxy 110 -0.906327 3 S dxy 39 -0.781996 1 Pt fxxz 38 0.752541 1 Pt fxxy 80 0.675442 2 S dxz 117 -0.675447 3 S dxz 79 -0.650000 2 S dxy 116 0.650005 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.933784D+00 MO Center= 3.0D-05, 1.9D-02, 1.9D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.941196 2 S dxy 110 -0.941202 3 S dxy 74 0.905744 2 S dxz 111 -0.905750 3 S dxz 38 0.780563 1 Pt fxxy 39 0.751162 1 Pt fxxz 79 -0.675408 2 S dxy 116 0.675412 3 S dxy 80 -0.649967 2 S dxz 117 0.649972 3 S dxz Vector 95 Occ=0.000000D+00 E= 1.998519D+00 MO Center= 4.2D-06, 2.1D-02, 2.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990912 2 S dxz 111 -0.990906 3 S dxz 73 0.953607 2 S dxy 110 0.953601 3 S dxy 80 0.828949 2 S dxz 117 0.828944 3 S dxz 79 -0.797741 2 S dxy 116 -0.797737 3 S dxy 33 0.628083 1 Pt dxz 32 -0.604437 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998574D+00 MO Center= 4.2D-06, 2.0D-02, 2.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990720 2 S dxy 110 0.990714 3 S dxy 74 0.953422 2 S dxz 111 0.953416 3 S dxz 79 -0.828860 2 S dxy 116 -0.828856 3 S dxy 80 -0.797656 2 S dxz 117 -0.797652 3 S dxz 32 -0.629062 1 Pt dxy 33 -0.605379 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190394D+00 MO Center= 1.7D-05, 1.8D-03, 1.7D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.274759 1 Pt pz 14 3.154156 1 Pt py 44 1.984916 1 Pt fyyz 46 1.969984 1 Pt fzzz 45 -1.913607 1 Pt fyzz 43 -1.896836 1 Pt fyyy 39 1.771002 1 Pt fxxz 38 -1.705780 1 Pt fxxy 12 0.663367 1 Pt pz 11 -0.638936 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190422D+00 MO Center= 1.9D-05, -9.9D-04, -9.5D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.273529 1 Pt py 15 3.152973 1 Pt pz 45 -1.984025 1 Pt fyzz 43 -1.969180 1 Pt fyyy 44 -1.912740 1 Pt fyyz 46 -1.896066 1 Pt fzzz 38 -1.771268 1 Pt fxxy 39 -1.706036 1 Pt fxxz 11 -0.663069 1 Pt py 12 -0.638650 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203817D+00 MO Center= 1.7D-05, 1.8D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926881 1 Pt px 13 1.420989 1 Pt px 52 1.327661 2 S s 89 -1.327665 3 S s 59 1.050772 2 S s 96 -1.050767 3 S s 51 -0.801585 2 S s 78 0.798230 2 S dxx 88 0.801585 3 S s 115 -0.798228 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352444D+00 MO Center= 1.4D-05, 1.0D-02, 1.0D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.515136 1 Pt s 4 -4.561159 1 Pt s 28 -3.365306 1 Pt dyy 30 -3.365320 1 Pt dzz 52 -2.481739 2 S s 89 -2.481735 3 S s 6 1.734014 1 Pt s 66 -1.727864 2 S px 103 1.727860 3 S px 34 -1.487409 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506756D+00 MO Center= 2.0D-05, 2.3D-03, 2.3D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.131487 1 Pt px 40 -3.986084 1 Pt fxyy 42 -3.986108 1 Pt fxzz 37 -2.960385 1 Pt fxxx 10 -1.799883 1 Pt px 16 -0.814580 1 Pt px 66 0.661713 2 S px 103 0.661716 3 S px 78 0.646896 2 S dxx 115 -0.646899 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547494D+00 MO Center= 1.5D-05, 6.3D-03, 6.0D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.886635 1 Pt s 25 -6.322717 1 Pt dxx 28 -5.564968 1 Pt dyy 30 -5.564962 1 Pt dzz 3 -4.510108 1 Pt s 31 -3.304290 1 Pt dxx 6 2.207498 1 Pt s 34 -2.177789 1 Pt dyy 36 -2.177789 1 Pt dzz 52 1.199387 2 S s Vector 103 Occ=0.000000D+00 E= 3.569656D+00 MO Center= 5.5D-05, 2.1D-02, 2.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.028072 1 Pt s 6 5.961798 1 Pt s 51 5.529801 2 S s 88 5.529891 3 S s 52 5.318614 2 S s 89 5.318707 3 S s 4 -4.494005 1 Pt s 28 -2.748026 1 Pt dyy 30 -2.748028 1 Pt dzz 31 -2.624450 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585565D+00 MO Center= -2.1D-05, 2.0D-02, 1.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.764238 2 S s 89 -5.764149 3 S s 51 5.409550 2 S s 88 -5.409459 3 S s 81 -2.603827 2 S dyy 83 -2.603824 2 S dzz 118 2.603786 3 S dyy 120 2.603783 3 S dzz 78 -2.492242 2 S dxx 115 2.492200 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196132D+01 MO Center= 5.9D-05, 2.1D-02, 2.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646900 2 S s 88 3.646965 3 S s 5 2.668912 1 Pt s 6 2.473755 1 Pt s 52 2.410790 2 S s 89 2.410836 3 S s 49 -2.251693 2 S s 86 -2.251734 3 S s 4 -1.859256 1 Pt s 72 -1.687873 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197909D+01 MO Center= -2.5D-05, 2.1D-02, 2.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627257 2 S s 88 -3.627191 3 S s 52 2.584203 2 S s 89 -2.584158 3 S s 49 -2.252796 2 S s 86 2.252755 3 S s 72 -1.708294 2 S dxx 109 1.708264 3 S dxx 75 -1.698940 2 S dyy 77 -1.698941 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314681D+01 MO Center= 1.7D-05, 1.0D-03, 9.6D-04, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.032953 1 Pt s 3 -13.985654 1 Pt s 19 -11.333216 1 Pt dxx 22 -11.375562 1 Pt dyy 24 -11.375563 1 Pt dzz 2 -6.332354 1 Pt s 1 2.405060 1 Pt s 5 1.783643 1 Pt s 25 -0.840610 1 Pt dxx 6 -0.810039 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698265D+01 MO Center= 9.5D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700503 2 S pz 95 -0.700526 3 S pz 57 0.674002 2 S py 94 0.674025 3 S py 55 0.617224 2 S pz 92 0.617244 3 S pz 54 -0.593874 2 S py 91 -0.593894 3 S py 65 0.479036 2 S pz 102 0.479052 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698267D+01 MO Center= 9.7D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700402 2 S py 94 0.700426 3 S py 58 0.673905 2 S pz 95 0.673928 3 S pz 54 -0.617134 2 S py 91 -0.617155 3 S py 55 -0.593788 2 S pz 92 -0.593808 3 S pz 64 -0.478970 2 S py 101 -0.478986 3 S py Vector 110 Occ=0.000000D+00 E= 1.699205D+01 MO Center= -6.0D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701013 2 S pz 95 0.700990 3 S pz 57 0.674612 2 S py 94 -0.674589 3 S py 55 0.617258 2 S pz 92 -0.617237 3 S pz 54 -0.594010 2 S py 91 0.593990 3 S py 65 0.481322 2 S pz 102 -0.481306 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699208D+01 MO Center= -6.3D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700980 2 S py 94 -0.700956 3 S py 58 0.674579 2 S pz 95 -0.674556 3 S pz 54 -0.617227 2 S py 91 0.617206 3 S py 55 -0.593981 2 S pz 92 0.593960 3 S pz 64 -0.481303 2 S py 101 0.481287 3 S py Vector 112 Occ=0.000000D+00 E= 1.714316D+01 MO Center= 2.3D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984339 2 S px 93 0.984341 3 S px 53 -0.857897 2 S px 90 -0.857899 3 S px 63 -0.721232 2 S px 100 -0.721234 3 S px 66 0.504526 2 S px 103 0.504528 3 S px 13 0.395368 1 Pt px 69 -0.274736 2 S px Vector 113 Occ=0.000000D+00 E= 1.735485D+01 MO Center= 1.2D-05, 2.0D-02, 2.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001599 2 S px 93 1.001596 3 S px 31 0.912383 1 Pt dxx 52 -0.876083 2 S s 89 -0.876082 3 S s 53 0.859765 2 S px 90 -0.859762 3 S px 63 0.805997 2 S px 100 -0.805995 3 S px 66 -0.771098 2 S px Vector 114 Occ=0.000000D+00 E= 4.932318D+01 MO Center= 1.7D-05, 1.0D-03, 1.0D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100950 1 Pt pz 11 2.984528 1 Pt py 9 2.351658 1 Pt pz 8 -2.263367 1 Pt py 44 2.014904 1 Pt fyyz 46 2.014910 1 Pt fzzz 39 2.001284 1 Pt fxxz 43 -1.939262 1 Pt fyyy 45 -1.939256 1 Pt fyzz 38 -1.926147 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932366D+01 MO Center= 1.7D-05, 1.1D-03, 1.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100883 1 Pt py 12 2.984463 1 Pt pz 8 -2.351662 1 Pt py 9 -2.263371 1 Pt pz 43 -2.015041 1 Pt fyyy 45 -2.015031 1 Pt fyzz 38 -2.001340 1 Pt fxxy 44 -1.939377 1 Pt fyyz 46 -1.939388 1 Pt fzzz 39 -1.926201 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027082D+01 MO Center= 1.7D-05, 9.7D-04, 9.4D-04, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121118 1 Pt px 13 3.338290 1 Pt px 7 -3.274283 1 Pt px 40 -3.156831 1 Pt fxyy 42 -3.156834 1 Pt fxzz 37 -3.048989 1 Pt fxxx 16 -0.442735 1 Pt px 59 -0.345078 2 S s 96 0.345078 3 S s 52 0.237019 2 S s Vector 117 Occ=0.000000D+00 E= 7.954147D+01 MO Center= 1.7D-05, 1.0D-03, 9.7D-04, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390751 1 Pt s 2 -9.888140 1 Pt s 19 -9.581371 1 Pt dxx 22 -9.593669 1 Pt dyy 24 -9.593669 1 Pt dzz 3 -9.030072 1 Pt s 1 4.699742 1 Pt s 5 -1.058327 1 Pt s 6 -0.705548 1 Pt s 31 0.329710 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942237D+02 MO Center= 6.2D-05, 2.1D-02, 2.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378213 2 S s 85 1.378240 3 S s 49 -1.226913 2 S s 86 -1.226937 3 S s 47 -1.098511 2 S s 84 -1.098532 3 S s 51 0.832376 2 S s 88 0.832392 3 S s 5 0.612231 1 Pt s 50 0.610479 2 S s Vector 119 Occ=0.000000D+00 E= 1.942410D+02 MO Center= -2.8D-05, 2.1D-02, 2.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378393 2 S s 85 -1.378367 3 S s 49 -1.227788 2 S s 86 1.227764 3 S s 47 -1.098565 2 S s 84 1.098543 3 S s 51 0.827511 2 S s 88 -0.827495 3 S s 50 0.607850 2 S s 87 -0.607839 3 S s Vector 120 Occ=0.000000D+00 E= 2.981047D+02 MO Center= 1.7D-05, 1.0D-03, 9.9D-04, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.692976 1 Pt s 2 -4.558474 1 Pt s 19 -3.884720 1 Pt dxx 22 -3.888936 1 Pt dyy 24 -3.888936 1 Pt dzz 3 -3.531484 1 Pt s 1 3.417783 1 Pt s 5 -0.514807 1 Pt s 6 -0.286055 1 Pt s 28 0.152714 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913773D+01 MO Center= 2.1D+00, 2.1D-02, 2.1D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.640519 3 S s 84 0.402388 3 S s 48 -0.132896 2 S s 47 -0.083488 2 S s Vector 2 Occ=1.000000D+00 E=-8.913773D+01 MO Center= -2.1D+00, 2.1D-02, 2.1D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.640519 2 S s 47 0.402388 2 S s 85 0.132896 3 S s 84 0.083488 3 S s Vector 3 Occ=1.000000D+00 E=-8.218216D+00 MO Center= 4.2D-01, 2.1D-02, 2.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.454219 3 S s 86 0.400289 3 S s 50 -0.378311 2 S s 49 -0.333403 2 S s 85 -0.246296 3 S s 48 0.205142 2 S s 84 -0.091899 3 S s 47 0.076544 2 S s Vector 4 Occ=1.000000D+00 E=-8.218214D+00 MO Center= -4.2D-01, 2.1D-02, 2.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.454286 2 S s 49 0.400298 2 S s 87 0.378391 3 S s 86 0.333413 3 S s 48 -0.246297 2 S s 85 -0.205144 3 S s 47 -0.091899 2 S s 84 -0.076544 3 S s Vector 5 Occ=1.000000D+00 E=-6.175692D+00 MO Center= 7.7D-02, 2.1D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.508383 3 S px 56 0.491724 2 S px 90 -0.271860 3 S px 53 0.262954 2 S px 100 -0.043160 3 S px 63 0.041768 2 S px Vector 6 Occ=1.000000D+00 E=-6.175684D+00 MO Center= -7.7D-02, 2.1D-02, 2.1D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.508496 2 S px 93 0.491841 3 S px 53 0.271850 2 S px 90 0.262944 3 S px 63 0.042511 2 S px 100 0.041097 3 S px Vector 7 Occ=1.000000D+00 E=-6.174177D+00 MO Center= 8.8D-01, 2.1D-02, 2.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.422950 3 S py 95 0.408169 3 S pz 57 -0.283983 2 S py 58 -0.274079 2 S pz 91 0.225530 3 S py 92 0.217648 3 S pz 54 -0.151429 2 S py 55 -0.146148 2 S pz 101 0.035230 3 S py 102 0.033999 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174176D+00 MO Center= 8.2D-01, 2.1D-02, 2.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.419021 3 S pz 94 0.404402 3 S py 58 0.289855 2 S pz 57 -0.279707 2 S py 92 -0.223435 3 S pz 91 0.215639 3 S py 55 0.154560 2 S pz 54 -0.149149 2 S py 102 -0.034903 3 S pz 101 0.033685 3 S py Vector 9 Occ=1.000000D+00 E=-6.174176D+00 MO Center= -8.8D-01, 2.1D-02, 2.1D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.422966 2 S py 58 0.408160 2 S pz 94 0.283990 3 S py 95 0.274083 3 S pz 54 0.225536 2 S py 55 0.217641 2 S pz 91 0.151429 3 S py 92 0.146147 3 S pz 64 0.035212 2 S py 65 0.033979 2 S pz Vector 10 Occ=1.000000D+00 E=-6.174176D+00 MO Center= -8.2D-01, 2.1D-02, 2.1D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.419037 2 S pz 57 0.404394 2 S py 95 -0.289861 3 S pz 94 0.279712 3 S py 55 -0.223441 2 S pz 54 0.215633 2 S py 92 -0.154560 3 S pz 91 0.149148 3 S py 65 -0.034884 2 S pz 64 0.033665 2 S py Vector 11 Occ=1.000000D+00 E=-4.217691D+00 MO Center= 1.7D-05, 9.9D-04, 9.5D-04, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031014 1 Pt s 2 -0.899750 1 Pt s 1 0.304430 1 Pt s 4 0.304878 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466391D+00 MO Center= 1.7D-05, 1.0D-03, 1.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355300 1 Pt py 12 0.341932 1 Pt pz 8 0.330612 1 Pt py 9 0.318173 1 Pt pz 14 0.083666 1 Pt py 15 0.080518 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466342D+00 MO Center= 1.7D-05, 1.0D-03, 9.7D-04, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355299 1 Pt pz 11 -0.341931 1 Pt py 9 0.330613 1 Pt pz 8 -0.318174 1 Pt py 15 0.083671 1 Pt pz 14 -0.080523 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.441883D+00 MO Center= 1.7D-05, 1.1D-03, 1.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489058 1 Pt px 7 0.457654 1 Pt px 13 0.124061 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986646D-01 MO Center= 3.5D-05, 1.8D-02, 1.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460425 2 S s 88 0.460430 3 S s 50 -0.238266 2 S s 87 -0.238268 3 S s 52 0.210903 2 S s 89 0.210905 3 S s 49 -0.152671 2 S s 86 -0.152672 3 S s 3 -0.148610 1 Pt s 25 0.125804 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.752165D-01 MO Center= 4.0D-07, 2.1D-02, 2.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492876 2 S s 88 -0.492872 3 S s 50 -0.253420 2 S s 87 0.253418 3 S s 52 0.216719 2 S s 89 -0.216717 3 S s 49 -0.162525 2 S s 86 0.162524 3 S s 10 0.082805 1 Pt px 48 0.074627 2 S s Vector 17 Occ=1.000000D+00 E=-6.177087D-01 MO Center= 2.0D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415690 1 Pt dxx 25 0.295029 1 Pt dxx 66 0.276476 2 S px 103 -0.276476 3 S px 22 -0.216940 1 Pt dyy 24 -0.216930 1 Pt dzz 51 -0.170579 2 S s 88 -0.170579 3 S s 3 -0.158025 1 Pt s 63 0.143072 2 S px Vector 18 Occ=1.000000D+00 E=-5.751091D-01 MO Center= 2.2D-05, 1.7D-03, 1.6D-03, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228106 1 Pt dyz 29 0.591890 1 Pt dyz 35 0.174485 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.653394D-01 MO Center= 9.3D-06, 5.9D-03, 5.7D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.755968 1 Pt dxy 21 0.727517 1 Pt dxz 26 0.400014 1 Pt dxy 27 0.384959 1 Pt dxz 32 0.142389 1 Pt dxy 33 0.137031 1 Pt dxz 67 -0.105833 2 S py 104 0.105832 3 S py 68 -0.101850 2 S pz 105 0.101849 3 S pz Vector 20 Occ=1.000000D+00 E=-5.652784D-01 MO Center= 1.8D-05, 4.0D-03, 3.8D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756228 1 Pt dxz 20 0.727768 1 Pt dxy 27 -0.400156 1 Pt dxz 26 0.385096 1 Pt dxy 33 -0.142458 1 Pt dxz 32 0.137097 1 Pt dxy 68 0.106083 2 S pz 105 -0.106084 3 S pz 67 -0.102091 2 S py 104 0.102091 3 S py Vector 21 Occ=1.000000D+00 E=-5.458363D-01 MO Center= 1.5D-05, 2.1D-03, 2.0D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606443 1 Pt dyy 24 -0.606443 1 Pt dzz 28 0.298245 1 Pt dyy 30 -0.298245 1 Pt dzz 34 0.097858 1 Pt dyy 36 -0.097858 1 Pt dzz 23 -0.046527 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.105710D-01 MO Center= 2.8D-05, 1.6D-02, 1.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.428397 2 S px 103 0.428399 3 S px 63 0.208035 2 S px 100 0.208036 3 S px 69 0.182048 2 S px 106 0.182049 3 S px 10 0.170416 1 Pt px 56 -0.142352 2 S px 93 -0.142353 3 S px 16 -0.135319 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.041104D-01 MO Center= 4.7D-06, 9.2D-03, 8.9D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459185 1 Pt s 5 -0.460957 1 Pt s 19 0.455203 1 Pt dxx 2 -0.262483 1 Pt s 22 -0.207107 1 Pt dyy 24 -0.207133 1 Pt dzz 25 0.187237 1 Pt dxx 6 -0.181952 1 Pt s 28 -0.158047 1 Pt dyy 30 -0.158059 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103291D-01 MO Center= 3.2D-05, 1.4D-02, 1.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291370 2 S py 104 0.291372 3 S py 68 0.280549 2 S pz 105 0.280551 3 S pz 70 0.172704 2 S py 107 0.172706 3 S py 71 0.166290 2 S pz 108 0.166291 3 S pz 64 0.139619 2 S py 101 0.139621 3 S py Vector 25 Occ=0.000000D+00 E=-4.103284D-01 MO Center= 2.8D-05, 1.9D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291441 2 S pz 105 -0.291443 3 S pz 67 0.280617 2 S py 104 0.280619 3 S py 71 -0.172829 2 S pz 108 -0.172830 3 S pz 70 0.166410 2 S py 107 0.166411 3 S py 65 -0.139639 2 S pz 102 -0.139640 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672436D-01 MO Center= 4.4D-06, 1.9D-02, 1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413869 1 Pt dxy 21 0.398115 1 Pt dxz 67 0.287342 2 S py 104 -0.287340 3 S py 68 0.276404 2 S pz 105 -0.276402 3 S pz 26 0.192951 1 Pt dxy 27 0.185606 1 Pt dxz 70 0.185165 2 S py 107 -0.185164 3 S py Vector 27 Occ=0.000000D+00 E=-3.672366D-01 MO Center= 6.8D-06, 1.9D-02, 1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413846 1 Pt dxz 20 0.398092 1 Pt dxy 68 -0.287441 2 S pz 105 0.287440 3 S pz 67 0.276500 2 S py 104 -0.276498 3 S py 27 -0.192926 1 Pt dxz 26 0.185582 1 Pt dxy 71 -0.185227 2 S pz 108 0.185226 3 S pz Vector 28 Occ=0.000000D+00 E=-2.082762D-01 MO Center= 1.7D-05, -2.3D-02, -2.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.346204 1 Pt s 5 0.746125 1 Pt s 19 0.356076 1 Pt dxx 69 -0.354395 2 S px 106 0.354395 3 S px 66 -0.313286 2 S px 103 0.313286 3 S px 3 -0.310065 1 Pt s 52 -0.301741 2 S s 89 -0.301741 3 S s Vector 29 Occ=0.000000D+00 E=-1.751933D-01 MO Center= 1.7D-05, 1.3D-03, 1.3D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.765019 1 Pt pz 17 0.736196 1 Pt py 15 -0.240854 1 Pt pz 14 0.231779 1 Pt py 12 0.200776 1 Pt pz 11 -0.193211 1 Pt py 71 0.161932 2 S pz 108 0.161931 3 S pz 70 -0.155831 2 S py 107 -0.155830 3 S py Vector 30 Occ=0.000000D+00 E=-1.751353D-01 MO Center= 1.8D-05, 4.0D-02, 3.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.764514 1 Pt py 18 0.735709 1 Pt pz 14 0.240492 1 Pt py 15 0.231431 1 Pt pz 11 -0.200502 1 Pt py 12 -0.192948 1 Pt pz 70 -0.161836 2 S py 107 -0.161836 3 S py 71 -0.155739 2 S pz 108 -0.155739 3 S pz Vector 31 Occ=0.000000D+00 E=-1.142638D-01 MO Center= 3.3D-05, 3.7D-03, 3.6D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.480155 2 S s 96 -1.480167 3 S s 16 0.477459 1 Pt px 52 -0.375933 2 S s 89 0.375935 3 S s 69 0.312321 2 S px 106 0.312326 3 S px 51 -0.243795 2 S s 88 0.243795 3 S s 50 0.093712 2 S s Vector 32 Occ=0.000000D+00 E=-1.062097D-01 MO Center= 2.7D-06, 1.5D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.448283 2 S s 96 1.448274 3 S s 4 -0.770146 1 Pt s 31 -0.759835 1 Pt dxx 34 -0.556866 1 Pt dyy 36 -0.556866 1 Pt dzz 69 0.463613 2 S px 106 -0.463611 3 S px 3 0.440011 1 Pt s 28 -0.439701 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.640782D-02 MO Center= 7.1D-05, -6.3D-02, -6.3D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.843089 2 S py 98 0.843097 3 S py 62 0.833904 2 S pz 99 0.833912 3 S pz 17 -0.579061 1 Pt py 18 -0.572719 1 Pt pz 6 -0.331877 1 Pt s 70 -0.255859 2 S py 107 -0.255863 3 S py 71 -0.253081 2 S pz Vector 34 Occ=0.000000D+00 E=-6.636270D-02 MO Center= 4.2D-05, 2.9D-02, 3.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.855480 2 S pz 99 -0.855487 3 S pz 61 0.845474 2 S py 98 0.845481 3 S py 18 0.586303 1 Pt pz 17 -0.579480 1 Pt py 71 0.259807 2 S pz 108 0.259810 3 S pz 70 -0.256759 2 S py 107 -0.256762 3 S py Vector 35 Occ=0.000000D+00 E=-6.450561D-02 MO Center= -1.1D-05, 1.3D-01, 1.3D-01, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.366870 2 S px 97 1.366858 3 S px 6 1.298726 1 Pt s 69 0.444669 2 S px 106 -0.444674 3 S px 59 -0.351468 2 S s 96 -0.351445 3 S s 52 0.291209 2 S s 89 0.291217 3 S s 66 0.151045 2 S px Vector 36 Occ=0.000000D+00 E=-5.558454D-02 MO Center= 1.8D-05, 1.9D-02, 1.8D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.840864 2 S py 62 0.837756 2 S pz 98 -0.840862 3 S py 99 -0.837754 3 S pz 70 -0.312520 2 S py 71 -0.311390 2 S pz 107 0.312520 3 S py 108 0.311390 3 S pz 60 -0.116947 2 S px 97 -0.116990 3 S px Vector 37 Occ=0.000000D+00 E=-5.554877D-02 MO Center= -7.0D-06, 2.1D-02, 2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.839490 2 S py 62 -0.842744 2 S pz 98 -0.839482 3 S py 99 0.842736 3 S pz 70 -0.312538 2 S py 71 0.313775 2 S pz 107 0.312535 3 S py 108 -0.313772 3 S pz 67 -0.112832 2 S py 68 0.113266 2 S pz Vector 38 Occ=0.000000D+00 E=-4.929102D-02 MO Center= -9.9D-06, 5.3D-02, 5.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.917071 2 S s 96 -1.917066 3 S s 60 1.775535 2 S px 97 1.775526 3 S px 16 1.580180 1 Pt px 78 -0.155317 2 S dxx 115 0.155317 3 S dxx 66 -0.146834 2 S px 103 -0.146833 3 S px 69 0.091200 2 S px Vector 39 Occ=0.000000D+00 E= 3.130466D-02 MO Center= 1.6D-05, -3.8D-02, -3.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.228797 1 Pt px 59 4.672928 2 S s 96 -4.672925 3 S s 69 1.789561 2 S px 106 1.789556 3 S px 52 1.514338 2 S s 89 -1.514328 3 S s 60 0.927795 2 S px 97 0.927797 3 S px 78 -0.214200 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.686800D-02 MO Center= 1.7D-05, 2.9D-03, 2.8D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.836972 1 Pt dyz 29 -0.569196 1 Pt dyz 23 -0.448675 1 Pt dyz 82 0.313895 2 S dyz 119 0.313895 3 S dyz 6 -0.093886 1 Pt s 76 0.074112 2 S dyz 113 0.074112 3 S dyz 34 0.049070 1 Pt dyy 59 0.027785 2 S s Vector 41 Occ=0.000000D+00 E= 4.862077D-02 MO Center= 1.5D-05, -2.0D-02, -1.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.543645 1 Pt s 59 -6.095646 2 S s 96 -6.095635 3 S s 60 -3.274558 2 S px 97 3.274555 3 S px 4 -3.227811 1 Pt s 34 -2.981926 1 Pt dyy 36 -2.982250 1 Pt dzz 31 -2.687808 1 Pt dxx 25 -1.637170 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.066203D-02 MO Center= 1.7D-05, 3.0D-03, 2.8D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917690 1 Pt dyy 36 -0.917693 1 Pt dzz 28 -0.295219 1 Pt dyy 30 0.295218 1 Pt dzz 22 -0.227303 1 Pt dyy 24 0.227303 1 Pt dzz 81 0.160345 2 S dyy 83 -0.160345 2 S dzz 118 0.160345 3 S dyy 120 -0.160345 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.405848D-02 MO Center= 1.9D-05, 9.0D-03, 8.6D-03, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.489941 1 Pt dxz 32 1.433546 1 Pt dxy 71 -0.499032 2 S pz 108 0.499032 3 S pz 70 0.480141 2 S py 107 -0.480141 3 S py 27 0.422877 1 Pt dxz 26 -0.406871 1 Pt dxy 21 0.375630 1 Pt dxz 20 -0.361413 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.414783D-02 MO Center= 2.0D-05, 3.1D-02, 3.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.490059 1 Pt dxy 33 1.433660 1 Pt dxz 70 0.498648 2 S py 107 -0.498647 3 S py 71 0.479776 2 S pz 108 -0.479775 3 S pz 26 -0.422480 1 Pt dxy 27 -0.406488 1 Pt dxz 20 -0.374976 1 Pt dxy 16 0.371302 1 Pt px Vector 45 Occ=0.000000D+00 E= 1.231352D-01 MO Center= 3.5D-05, 2.7D-02, 2.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.047381 1 Pt s 52 -3.184259 2 S s 89 -3.184266 3 S s 69 -2.800520 2 S px 106 2.800530 3 S px 60 1.877956 2 S px 97 -1.877974 3 S px 31 1.581046 1 Pt dxx 4 -1.339051 1 Pt s 25 -0.875062 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399432D-01 MO Center= 1.6D-06, 1.8D-02, 1.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.251239 2 S px 97 2.251229 3 S px 59 1.864708 2 S s 96 -1.864702 3 S s 69 -1.669904 2 S px 106 -1.669889 3 S px 16 1.266188 1 Pt px 52 -0.926638 2 S s 89 0.926615 3 S s 13 -0.759697 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.531954D-01 MO Center= 2.8D-05, 1.9D-02, 2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.312722 2 S pz 108 -1.312729 3 S pz 70 1.221664 2 S py 107 1.221670 3 S py 62 0.812923 2 S pz 99 0.812928 3 S pz 61 -0.756511 2 S py 98 -0.756516 3 S py 68 0.479701 2 S pz 105 0.479704 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532128D-01 MO Center= 2.7D-05, 5.2D-02, 4.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.311815 2 S py 107 1.311822 3 S py 71 1.220759 2 S pz 108 1.220765 3 S pz 61 -0.813093 2 S py 98 -0.813099 3 S py 62 -0.756677 2 S pz 99 -0.756682 3 S pz 67 -0.479267 2 S py 104 -0.479269 3 S py Vector 49 Occ=0.000000D+00 E= 1.732847D-01 MO Center= 2.5D-05, 2.6D-02, 2.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.494170 1 Pt s 4 -4.657383 1 Pt s 31 -3.592667 1 Pt dxx 34 -2.320750 1 Pt dyy 36 -2.320733 1 Pt dzz 6 2.235110 1 Pt s 28 -2.217699 1 Pt dyy 30 -2.217701 1 Pt dzz 25 -2.070223 1 Pt dxx 52 -1.588411 2 S s Vector 50 Occ=0.000000D+00 E= 1.769535D-01 MO Center= 6.0D-06, 2.2D-02, 2.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.513865 2 S pz 108 -1.513859 3 S pz 70 -1.347966 2 S py 107 1.347961 3 S py 62 -1.159105 2 S pz 99 1.159100 3 S pz 61 1.032096 2 S py 98 -1.032092 3 S py 68 -0.514580 2 S pz 105 0.514578 3 S pz Vector 51 Occ=0.000000D+00 E= 1.769703D-01 MO Center= 8.8D-06, 3.3D-02, 3.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.513447 2 S py 107 -1.513442 3 S py 71 1.347530 2 S pz 108 -1.347525 3 S pz 61 -1.158657 2 S py 98 1.158649 3 S py 62 -1.031622 2 S pz 99 1.031614 3 S pz 67 -0.514435 2 S py 104 0.514435 3 S py Vector 52 Occ=0.000000D+00 E= 1.983100D-01 MO Center= -8.7D-06, 3.5D-02, 3.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.474548 1 Pt px 59 2.129394 2 S s 96 -2.129392 3 S s 69 1.616546 2 S px 106 1.616534 3 S px 52 -1.120763 2 S s 89 1.120726 3 S s 78 0.665152 2 S dxx 115 -0.665145 3 S dxx 13 -0.522141 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018187D-01 MO Center= -1.7D-06, 2.0D-02, 2.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.092561 2 S dyz 119 -1.092533 3 S dyz 76 0.239108 2 S dyz 113 -0.239102 3 S dyz 41 -0.157089 1 Pt fxyz Vector 54 Occ=0.000000D+00 E= 2.019453D-01 MO Center= 4.2D-06, 2.0D-02, 2.0D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.546299 2 S dyy 83 -0.546299 2 S dzz 118 -0.546289 3 S dyy 120 0.546289 3 S dzz 75 0.119593 2 S dyy 77 -0.119593 2 S dzz 112 -0.119590 3 S dyy 114 0.119590 3 S dzz 40 -0.076850 1 Pt fxyy 42 0.076850 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.023996D-01 MO Center= 6.4D-05, 6.9D-03, 6.6D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.781679 1 Pt py 18 0.753964 1 Pt pz 79 -0.699089 2 S dxy 116 0.699074 3 S dxy 80 -0.674306 2 S dxz 117 0.674291 3 S dxz 14 -0.618650 1 Pt py 15 -0.596721 1 Pt pz 6 0.395292 1 Pt s 52 -0.289772 2 S s Vector 56 Occ=0.000000D+00 E= 2.024466D-01 MO Center= 4.2D-05, 1.4D-02, 1.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.781434 1 Pt pz 17 0.753728 1 Pt py 80 0.700956 2 S dxz 117 -0.700943 3 S dxz 79 -0.676100 2 S dxy 116 0.676088 3 S dxy 15 0.619948 1 Pt pz 14 -0.597961 1 Pt py 12 -0.238587 1 Pt pz 11 0.230125 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.438040D-01 MO Center= 4.4D-06, 2.4D-02, 2.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.060409 2 S dyz 119 1.060403 3 S dyz 35 -0.899191 1 Pt dyz 76 0.239227 2 S dyz 113 0.239226 3 S dyz 29 0.221798 1 Pt dyz 23 0.155949 1 Pt dyz 79 0.027349 2 S dxy 116 -0.027352 3 S dxy 80 0.026321 2 S dxz Vector 58 Occ=0.000000D+00 E= 2.443905D-01 MO Center= 4.7D-06, 2.4D-02, 2.3D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.529189 2 S dyy 83 -0.529190 2 S dzz 118 0.529186 3 S dyy 120 -0.529186 3 S dzz 34 -0.457308 1 Pt dyy 36 0.457307 1 Pt dzz 75 0.119413 2 S dyy 77 -0.119413 2 S dzz 112 0.119412 3 S dyy 114 -0.119412 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.509355D-01 MO Center= 5.1D-05, -1.8D-02, -1.7D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.540262 1 Pt s 5 8.828164 1 Pt s 4 -7.916816 1 Pt s 34 -6.134402 1 Pt dyy 36 -6.134438 1 Pt dzz 59 -5.426976 2 S s 96 -5.426803 3 S s 31 -4.859392 1 Pt dxx 25 -3.799733 1 Pt dxx 52 3.734138 2 S s Vector 60 Occ=0.000000D+00 E= 3.584556D-01 MO Center= -2.4D-05, -3.4D-02, -3.3D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.873623 1 Pt px 52 7.793224 2 S s 89 -7.792943 3 S s 59 3.573056 2 S s 96 -3.573459 3 S s 69 2.742613 2 S px 106 2.742542 3 S px 51 -2.076084 2 S s 88 2.075999 3 S s 81 -1.337289 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.711574D-01 MO Center= 1.9D-05, 5.2D-03, 5.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.955559 1 Pt pz 14 1.880245 1 Pt py 12 0.818442 1 Pt pz 11 -0.786921 1 Pt py 18 0.689685 1 Pt pz 17 -0.663120 1 Pt py 39 0.477345 1 Pt fxxz 62 -0.475997 2 S pz 99 -0.475998 3 S pz 38 -0.458962 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.714764D-01 MO Center= 2.1D-05, -1.3D-02, -1.2D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.298519 1 Pt s 14 -1.935696 1 Pt py 15 -1.861115 1 Pt pz 5 1.466699 1 Pt s 4 -1.244472 1 Pt s 34 -0.941285 1 Pt dyy 36 -0.941109 1 Pt dzz 59 -0.822475 2 S s 96 -0.821840 3 S s 11 0.809990 1 Pt py Vector 63 Occ=0.000000D+00 E= 4.263306D-01 MO Center= 1.4D-05, 8.8D-03, 8.4D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.067084 1 Pt dxz 32 1.988846 1 Pt dxy 71 -0.914531 2 S pz 108 0.914529 3 S pz 70 0.879919 2 S py 107 -0.879917 3 S py 80 -0.842095 2 S dxz 117 -0.842093 3 S dxz 79 0.810222 2 S dxy 116 0.810221 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.265966D-01 MO Center= 1.5D-05, 3.5D-02, 3.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.069555 1 Pt dxy 33 1.991224 1 Pt dxz 70 0.911539 2 S py 107 -0.911536 3 S py 71 0.877035 2 S pz 108 -0.877032 3 S pz 79 0.840802 2 S dxy 116 0.840799 3 S dxy 80 0.808978 2 S dxz 117 0.808975 3 S dxz Vector 65 Occ=0.000000D+00 E= 4.425899D-01 MO Center= 1.8D-05, 2.2D-02, 2.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.635992 1 Pt s 4 -3.722073 1 Pt s 31 -3.513222 1 Pt dxx 6 2.944838 1 Pt s 28 -1.704680 1 Pt dyy 30 -1.704678 1 Pt dzz 34 -1.366930 1 Pt dyy 36 -1.366947 1 Pt dzz 25 -1.226826 1 Pt dxx 69 -0.547290 2 S px Vector 66 Occ=0.000000D+00 E= 5.561475D-01 MO Center= 2.3D-05, 1.5D-03, 1.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.018238 2 S s 89 -9.018233 3 S s 31 8.426585 1 Pt dxx 6 -3.753456 1 Pt s 5 3.578541 1 Pt s 69 -3.281793 2 S px 106 3.281794 3 S px 60 1.650538 2 S px 97 -1.650542 3 S px 51 1.625004 2 S s Vector 67 Occ=0.000000D+00 E= 7.257549D-01 MO Center= 1.4D-05, 5.7D-03, 5.5D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500795 1 Pt px 52 3.235897 2 S s 89 -3.235882 3 S s 69 1.618754 2 S px 106 1.618748 3 S px 10 -1.325465 1 Pt px 16 1.302066 1 Pt px 51 -1.076985 2 S s 88 1.076983 3 S s 37 -0.841907 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.270505D-01 MO Center= 1.7D-05, 2.2D-04, 2.2D-04, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.288698 1 Pt s 4 -23.629543 1 Pt s 6 15.052887 1 Pt s 25 -12.435100 1 Pt dxx 28 -12.064216 1 Pt dyy 30 -12.064216 1 Pt dzz 31 -9.540407 1 Pt dxx 34 -8.460353 1 Pt dyy 36 -8.460355 1 Pt dzz 3 4.601421 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.088101D+00 MO Center= 1.7D-05, 1.9D-03, 1.8D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892708 1 Pt dyz 23 -1.889254 1 Pt dyz 35 -1.391950 1 Pt dyz 28 0.056385 1 Pt dyy 30 -0.054579 1 Pt dzz 82 0.039808 2 S dyz 119 0.039808 3 S dyz 22 -0.036377 1 Pt dyy 24 0.036094 1 Pt dzz 36 0.027261 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104802D+00 MO Center= 1.7D-05, 2.0D-03, 1.9D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443224 1 Pt dyy 30 -1.443223 1 Pt dzz 22 -0.948742 1 Pt dyy 24 0.948742 1 Pt dzz 34 -0.690553 1 Pt dyy 36 0.690554 1 Pt dzz 29 -0.110723 1 Pt dyz 23 0.072787 1 Pt dyz 35 0.052979 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140751D+00 MO Center= 3.1D-05, -1.3D-02, -1.2D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.491486 2 S s 89 -5.491533 3 S s 16 3.460626 1 Pt px 81 -1.747835 2 S dyy 83 -1.747838 2 S dzz 118 1.747851 3 S dyy 120 1.747854 3 S dzz 78 -1.584511 2 S dxx 115 1.584525 3 S dxx 69 1.210880 2 S px Vector 72 Occ=0.000000D+00 E= 1.147879D+00 MO Center= 2.0D-05, 6.8D-03, 6.6D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.144910 1 Pt dxz 26 2.064040 1 Pt dxy 21 1.349347 1 Pt dxz 33 1.319023 1 Pt dxz 20 -1.298472 1 Pt dxy 32 -1.269292 1 Pt dxy 68 0.212559 2 S pz 105 -0.212562 3 S pz 65 -0.205672 2 S pz 102 0.205675 3 S pz Vector 73 Occ=0.000000D+00 E= 1.148158D+00 MO Center= 9.1D-06, 4.0D-02, 3.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.110031 1 Pt dxy 27 2.030473 1 Pt dxz 20 -1.326014 1 Pt dxy 32 -1.303347 1 Pt dxy 21 -1.276017 1 Pt dxz 33 -1.254206 1 Pt dxz 52 -0.953816 2 S s 89 0.953797 3 S s 16 -0.709028 1 Pt px 81 0.281883 2 S dyy Vector 74 Occ=0.000000D+00 E= 1.160668D+00 MO Center= 2.2D-05, 3.2D-03, 3.1D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.773763 1 Pt fyyz 45 1.602611 1 Pt fyzz 38 -0.630465 1 Pt fxxy 39 -0.607016 1 Pt fxxz 46 -0.386644 1 Pt fzzz 43 -0.321690 1 Pt fyyy 5 0.158688 1 Pt s 52 0.136698 2 S s 89 0.135859 3 S s 6 0.131654 1 Pt s Vector 75 Occ=0.000000D+00 E= 1.160689D+00 MO Center= 1.4D-05, 8.9D-04, 8.5D-04, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.774446 1 Pt fyzz 44 -1.603160 1 Pt fyyz 39 0.628606 1 Pt fxxz 38 -0.605227 1 Pt fxxy 43 -0.387421 1 Pt fyyy 46 0.322444 1 Pt fzzz 65 -0.130081 2 S pz 68 0.130242 2 S pz 102 -0.130078 3 S pz 105 0.130240 3 S pz Vector 76 Occ=0.000000D+00 E= 1.165976D+00 MO Center= 9.4D-06, -8.6D-03, -8.3D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.850477 1 Pt fxyz 76 0.108344 2 S dyz 113 -0.108338 3 S dyz 26 -0.099918 1 Pt dxy 27 -0.096161 1 Pt dxz 42 -0.076330 1 Pt fxzz 32 0.072608 1 Pt dxy 40 0.071378 1 Pt fxyy 33 0.069878 1 Pt dxz 20 0.060720 1 Pt dxy Vector 77 Occ=0.000000D+00 E= 1.176100D+00 MO Center= 1.6D-05, 1.7D-02, 1.6D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.451375 1 Pt fxxy 39 1.397315 1 Pt fxxz 46 -0.545680 1 Pt fzzz 43 -0.531559 1 Pt fyyy 5 -0.466713 1 Pt s 44 0.407064 1 Pt fyyz 6 -0.404509 1 Pt s 52 -0.370687 2 S s 89 -0.370584 3 S s 4 0.358522 1 Pt s Vector 78 Occ=0.000000D+00 E= 1.176114D+00 MO Center= 1.5D-05, 5.1D-03, 4.9D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.453912 1 Pt fxxz 38 1.399756 1 Pt fxxy 43 -0.545673 1 Pt fyyy 46 0.531672 1 Pt fzzz 45 0.403803 1 Pt fyzz 44 -0.314087 1 Pt fyyz 68 -0.313985 2 S pz 105 -0.313984 3 S pz 65 0.312302 2 S pz 102 0.312301 3 S pz Vector 79 Occ=0.000000D+00 E= 1.182977D+00 MO Center= 1.7D-05, -4.1D-03, -4.0D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.926194 1 Pt fxyy 42 -1.926194 1 Pt fxzz 41 -0.147781 1 Pt fxyz 27 0.056864 1 Pt dxz 75 0.055513 2 S dyy 77 -0.055513 2 S dzz 112 -0.055513 3 S dyy 114 0.055513 3 S dzz 26 -0.054726 1 Pt dxy 33 -0.045673 1 Pt dxz Vector 80 Occ=0.000000D+00 E= 1.227733D+00 MO Center= 1.2D-05, -6.1D-03, -5.9D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.392720 1 Pt s 5 10.798782 1 Pt s 4 -7.836935 1 Pt s 52 6.557842 2 S s 89 6.557817 3 S s 25 -4.474157 1 Pt dxx 34 -4.023155 1 Pt dyy 36 -4.023171 1 Pt dzz 31 -3.804107 1 Pt dxx 28 -3.350498 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.334015D+00 MO Center= 2.1D-05, 2.1D-02, 2.1D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.905274 2 S s 89 -5.905290 3 S s 16 2.117241 1 Pt px 78 -2.000705 2 S dxx 115 2.000709 3 S dxx 81 -1.969883 2 S dyy 83 -1.969880 2 S dzz 118 1.969886 3 S dyy 120 1.969883 3 S dzz 50 -0.810470 2 S s Vector 82 Occ=0.000000D+00 E= 1.464813D+00 MO Center= 6.6D-05, 2.1D-02, 2.0D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.994996 2 S pz 105 0.995018 3 S pz 67 0.954136 2 S py 104 -0.954156 3 S py 65 0.892619 2 S pz 102 -0.892638 3 S pz 64 -0.855963 2 S py 101 0.855981 3 S py 71 0.822969 2 S pz 108 -0.822985 3 S pz Vector 83 Occ=0.000000D+00 E= 1.464848D+00 MO Center= 7.3D-05, 1.9D-02, 1.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.994864 2 S py 104 -0.994889 3 S py 68 0.954008 2 S pz 105 -0.954032 3 S pz 64 -0.892476 2 S py 101 0.892498 3 S py 65 -0.855825 2 S pz 102 0.855846 3 S pz 70 -0.822822 2 S py 107 0.822838 3 S py Vector 84 Occ=0.000000D+00 E= 1.478375D+00 MO Center= -4.0D-05, 2.4D-02, 2.3D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.942307 2 S py 104 0.942281 3 S py 68 0.908152 2 S pz 105 0.908127 3 S pz 64 -0.844946 2 S py 101 -0.844922 3 S py 65 -0.814320 2 S pz 102 -0.814297 3 S pz 38 -0.725419 1 Pt fxxy 39 -0.699127 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478429D+00 MO Center= -3.2D-05, 1.9D-02, 1.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942179 2 S pz 105 -0.942156 3 S pz 67 0.908029 2 S py 104 0.908007 3 S py 65 0.844848 2 S pz 102 0.844828 3 S pz 64 -0.814226 2 S py 101 -0.814206 3 S py 39 0.726088 1 Pt fxxz 38 -0.699769 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.532424D+00 MO Center= 1.5D-05, 3.6D-03, 3.4D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.735303 1 Pt s 4 -11.549244 1 Pt s 6 8.081264 1 Pt s 31 -8.116647 1 Pt dxx 52 6.942011 2 S s 89 6.941998 3 S s 28 -6.441874 1 Pt dyy 30 -6.441875 1 Pt dzz 25 -3.932532 1 Pt dxx 34 -3.707058 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743134D+00 MO Center= 2.8D-05, 1.6D-02, 1.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.098433 2 S s 89 -3.098448 3 S s 16 1.505077 1 Pt px 69 1.414877 2 S px 106 1.414884 3 S px 66 -1.289130 2 S px 103 -1.289138 3 S px 81 -1.063503 2 S dyy 83 -1.063509 2 S dzz 118 1.063508 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825249D+00 MO Center= 6.2D-06, 1.8D-02, 1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.720511 1 Pt s 4 -5.482393 1 Pt s 28 -3.718691 1 Pt dyy 30 -3.718706 1 Pt dzz 6 3.174200 1 Pt s 34 -1.943771 1 Pt dyy 36 -1.943769 1 Pt dzz 31 -1.808900 1 Pt dxx 25 -1.739377 1 Pt dxx 52 1.607344 2 S s Vector 89 Occ=0.000000D+00 E= 1.870948D+00 MO Center= 7.3D-05, 2.2D-02, 2.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.351460 2 S dyz 113 -1.351493 3 S dyz 82 -0.838814 2 S dyz 119 0.838835 3 S dyz 41 -0.357448 1 Pt fxyz 77 -0.026069 2 S dzz 114 0.026070 3 S dzz 75 0.025790 2 S dyy 112 -0.025790 3 S dyy Vector 90 Occ=0.000000D+00 E= 1.871119D+00 MO Center= 7.4D-05, 2.2D-02, 2.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675617 2 S dyy 77 -0.675617 2 S dzz 112 -0.675634 3 S dyy 114 0.675634 3 S dzz 81 -0.419427 2 S dyy 83 0.419427 2 S dzz 118 0.419438 3 S dyy 120 -0.419438 3 S dzz 40 -0.182760 1 Pt fxyy 42 0.182760 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883606D+00 MO Center= -3.9D-05, 2.1D-02, 2.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356881 2 S dyz 113 1.356848 3 S dyz 82 -0.864414 2 S dyz 119 -0.864394 3 S dyz 35 0.234062 1 Pt dyz 29 -0.110231 1 Pt dyz 23 0.034909 1 Pt dyz 75 0.026132 2 S dyy 112 0.026131 3 S dyy 77 -0.025971 2 S dzz Vector 92 Occ=0.000000D+00 E= 1.883657D+00 MO Center= -3.9D-05, 2.1D-02, 2.0D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678435 2 S dyy 77 -0.678435 2 S dzz 112 0.678418 3 S dyy 114 -0.678418 3 S dzz 81 -0.432228 2 S dyy 83 0.432228 2 S dzz 118 -0.432218 3 S dyy 120 0.432218 3 S dzz 34 0.117153 1 Pt dyy 36 -0.117155 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959773D+00 MO Center= 3.0D-05, 2.0D-02, 1.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940562 2 S dxz 111 0.940568 3 S dxz 73 0.905105 2 S dxy 110 -0.905110 3 S dxy 39 -0.806486 1 Pt fxxz 38 0.776082 1 Pt fxxy 80 0.668181 2 S dxz 117 -0.668185 3 S dxz 79 -0.642991 2 S dxy 116 0.642996 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.960033D+00 MO Center= 3.1D-05, 1.9D-02, 1.9D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.939961 2 S dxy 110 -0.939967 3 S dxy 74 0.904525 2 S dxz 111 -0.904531 3 S dxz 38 0.805008 1 Pt fxxy 39 0.774661 1 Pt fxxz 79 -0.668150 2 S dxy 116 0.668154 3 S dxy 80 -0.642961 2 S dxz 117 0.642966 3 S dxz Vector 95 Occ=0.000000D+00 E= 2.025679D+00 MO Center= 4.7D-06, 2.1D-02, 2.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991822 2 S dxz 111 -0.991816 3 S dxz 73 0.954388 2 S dxy 110 0.954383 3 S dxy 80 0.825156 2 S dxz 117 0.825152 3 S dxz 79 -0.794013 2 S dxy 116 -0.794009 3 S dxy 33 0.618009 1 Pt dxz 32 -0.594684 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025723D+00 MO Center= 3.6D-06, 2.0D-02, 1.9D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.991645 2 S dxy 110 0.991639 3 S dxy 74 0.954218 2 S dxz 111 0.954212 3 S dxz 79 -0.825083 2 S dxy 116 -0.825078 3 S dxy 80 -0.793942 2 S dxz 117 -0.793937 3 S dxz 32 -0.618933 1 Pt dxy 33 -0.595573 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173663D+00 MO Center= 1.7D-05, 1.9D-03, 1.8D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.278446 1 Pt pz 14 3.154252 1 Pt py 46 1.972311 1 Pt fzzz 44 1.958134 1 Pt fyyz 43 -1.898162 1 Pt fyyy 45 -1.882257 1 Pt fyzz 39 1.777077 1 Pt fxxz 38 -1.709758 1 Pt fxxy 12 0.666651 1 Pt pz 11 -0.641397 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.173694D+00 MO Center= 1.7D-05, -3.3D-04, -3.1D-04, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.277836 1 Pt py 15 3.153664 1 Pt pz 43 -1.971863 1 Pt fyyy 45 -1.957574 1 Pt fyzz 46 -1.897735 1 Pt fzzz 44 -1.881705 1 Pt fyyz 38 -1.777434 1 Pt fxxy 39 -1.710101 1 Pt fxxz 11 -0.666506 1 Pt py 12 -0.641257 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.224200D+00 MO Center= 1.9D-05, 1.8D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.981217 1 Pt px 52 1.470854 2 S s 89 -1.470858 3 S s 13 1.350300 1 Pt px 59 1.059322 2 S s 96 -1.059319 3 S s 51 -0.740107 2 S s 88 0.740107 3 S s 78 0.734640 2 S dxx 115 -0.734639 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.367348D+00 MO Center= 1.4D-05, 1.0D-02, 9.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.776362 1 Pt s 4 -4.350952 1 Pt s 28 -3.451852 1 Pt dyy 30 -3.451864 1 Pt dzz 52 -2.548623 2 S s 89 -2.548619 3 S s 66 -1.687481 2 S px 103 1.687476 3 S px 6 1.629575 1 Pt s 25 -1.497921 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508764D+00 MO Center= 2.0D-05, 2.4D-03, 2.3D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.157536 1 Pt px 40 -3.991245 1 Pt fxyy 42 -3.991269 1 Pt fxzz 37 -2.963422 1 Pt fxxx 10 -1.808942 1 Pt px 16 -0.781498 1 Pt px 66 0.671922 2 S px 103 0.671926 3 S px 78 0.638272 2 S dxx 115 -0.638277 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.541165D+00 MO Center= 1.5D-05, 6.4D-03, 6.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.605659 1 Pt s 25 -6.328280 1 Pt dxx 28 -5.482953 1 Pt dyy 30 -5.482948 1 Pt dzz 3 -4.491152 1 Pt s 31 -3.373653 1 Pt dxx 6 2.227073 1 Pt s 34 -2.158527 1 Pt dyy 36 -2.158528 1 Pt dzz 52 1.336261 2 S s Vector 103 Occ=0.000000D+00 E= 3.604930D+00 MO Center= 5.9D-05, 2.1D-02, 2.0D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.956869 1 Pt s 6 5.914760 1 Pt s 51 5.537165 2 S s 88 5.537263 3 S s 52 5.257400 2 S s 89 5.257501 3 S s 4 -4.475685 1 Pt s 28 -2.719807 1 Pt dyy 30 -2.719809 1 Pt dzz 31 -2.580412 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619338D+00 MO Center= -2.4D-05, 2.0D-02, 1.9D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.713746 2 S s 89 -5.713649 3 S s 51 5.417134 2 S s 88 -5.417034 3 S s 81 -2.586936 2 S dyy 83 -2.586933 2 S dzz 118 2.586892 3 S dyy 120 2.586888 3 S dzz 78 -2.488461 2 S dxx 115 2.488415 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198991D+01 MO Center= 5.9D-05, 2.1D-02, 2.0D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649723 2 S s 88 3.649789 3 S s 5 2.668432 1 Pt s 6 2.471713 1 Pt s 52 2.407172 2 S s 89 2.407218 3 S s 49 -2.251156 2 S s 86 -2.251197 3 S s 4 -1.863412 1 Pt s 72 -1.687866 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200757D+01 MO Center= -2.5D-05, 2.1D-02, 2.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629823 2 S s 88 -3.629757 3 S s 52 2.580798 2 S s 89 -2.580753 3 S s 49 -2.252272 2 S s 86 2.252231 3 S s 72 -1.708217 2 S dxx 75 -1.700690 2 S dyy 77 -1.700690 2 S dzz 109 1.708186 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313665D+01 MO Center= 1.7D-05, 1.0D-03, 9.6D-04, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.031660 1 Pt s 3 -13.984843 1 Pt s 19 -11.334410 1 Pt dxx 22 -11.375486 1 Pt dyy 24 -11.375487 1 Pt dzz 2 -6.333250 1 Pt s 1 2.405419 1 Pt s 5 1.788314 1 Pt s 25 -0.840788 1 Pt dxx 6 -0.810202 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701114D+01 MO Center= 9.4D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700558 2 S pz 95 -0.700581 3 S pz 57 0.673722 2 S py 94 0.673745 3 S py 55 0.617440 2 S pz 92 0.617460 3 S pz 54 -0.593788 2 S py 91 -0.593808 3 S py 65 0.479716 2 S pz 102 0.479732 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701115D+01 MO Center= 9.9D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700458 2 S py 94 0.700483 3 S py 58 0.673626 2 S pz 95 0.673650 3 S pz 54 -0.617351 2 S py 91 -0.617373 3 S py 55 -0.593703 2 S pz 92 -0.593724 3 S pz 64 -0.479650 2 S py 101 -0.479667 3 S py Vector 110 Occ=0.000000D+00 E= 1.702054D+01 MO Center= -5.9D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701038 2 S pz 95 0.701015 3 S pz 57 0.674363 2 S py 94 -0.674341 3 S py 55 0.617446 2 S pz 92 -0.617426 3 S pz 54 -0.593952 2 S py 91 0.593933 3 S py 65 0.481981 2 S pz 102 -0.481966 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702056D+01 MO Center= -6.5D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701014 2 S py 94 -0.700989 3 S py 58 0.674340 2 S pz 95 -0.674316 3 S pz 54 -0.617424 2 S py 91 0.617403 3 S py 55 -0.593931 2 S pz 92 0.593910 3 S pz 64 -0.481970 2 S py 101 0.481953 3 S py Vector 112 Occ=0.000000D+00 E= 1.715212D+01 MO Center= 2.3D-05, 2.1D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984333 2 S px 93 0.984336 3 S px 53 -0.857925 2 S px 90 -0.857927 3 S px 63 -0.721595 2 S px 100 -0.721597 3 S px 66 0.504610 2 S px 103 0.504611 3 S px 13 0.395251 1 Pt px 69 -0.274664 2 S px Vector 113 Occ=0.000000D+00 E= 1.736378D+01 MO Center= 1.2D-05, 2.0D-02, 2.0D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001581 2 S px 93 1.001579 3 S px 31 0.911941 1 Pt dxx 52 -0.875767 2 S s 89 -0.875767 3 S s 53 0.859783 2 S px 90 -0.859781 3 S px 63 0.806347 2 S px 100 -0.806345 3 S px 66 -0.771167 2 S px Vector 114 Occ=0.000000D+00 E= 4.935450D+01 MO Center= 1.7D-05, 1.0D-03, 1.0D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100946 1 Pt pz 11 2.984422 1 Pt py 9 2.351647 1 Pt pz 8 -2.263279 1 Pt py 44 2.015195 1 Pt fyyz 46 2.015159 1 Pt fzzz 39 2.001474 1 Pt fxxz 43 -1.939435 1 Pt fyyy 45 -1.939475 1 Pt fyzz 38 -1.926265 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935500D+01 MO Center= 1.7D-05, 1.1D-03, 1.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100878 1 Pt py 12 2.984357 1 Pt pz 8 -2.351651 1 Pt py 9 -2.263283 1 Pt pz 43 -2.015290 1 Pt fyyy 45 -2.015322 1 Pt fyzz 38 -2.001531 1 Pt fxxy 44 -1.939597 1 Pt fyyz 46 -1.939561 1 Pt fzzz 39 -1.926319 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026998D+01 MO Center= 1.7D-05, 9.7D-04, 9.4D-04, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121104 1 Pt px 13 3.338287 1 Pt px 7 -3.274296 1 Pt px 40 -3.156818 1 Pt fxyy 42 -3.156820 1 Pt fxzz 37 -3.048955 1 Pt fxxx 16 -0.442728 1 Pt px 59 -0.345086 2 S s 96 0.345085 3 S s 52 0.237061 2 S s Vector 117 Occ=0.000000D+00 E= 7.955823D+01 MO Center= 1.7D-05, 1.0D-03, 9.7D-04, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389934 1 Pt s 2 -9.888204 1 Pt s 19 -9.581129 1 Pt dxx 22 -9.593410 1 Pt dyy 24 -9.593410 1 Pt dzz 3 -9.029712 1 Pt s 1 4.699929 1 Pt s 5 -1.058431 1 Pt s 6 -0.705646 1 Pt s 31 0.329739 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942346D+02 MO Center= 6.2D-05, 2.1D-02, 2.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378225 2 S s 85 1.378252 3 S s 49 -1.226927 2 S s 86 -1.226951 3 S s 47 -1.098503 2 S s 84 -1.098525 3 S s 51 0.832434 2 S s 88 0.832450 3 S s 5 0.612230 1 Pt s 50 0.610496 2 S s Vector 119 Occ=0.000000D+00 E= 1.942519D+02 MO Center= -2.8D-05, 2.1D-02, 2.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378405 2 S s 85 -1.378378 3 S s 49 -1.227802 2 S s 86 1.227778 3 S s 47 -1.098557 2 S s 84 1.098536 3 S s 51 0.827567 2 S s 88 -0.827551 3 S s 50 0.607868 2 S s 87 -0.607856 3 S s Vector 120 Occ=0.000000D+00 E= 2.982059D+02 MO Center= 1.7D-05, 1.0D-03, 9.9D-04, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.690090 1 Pt s 2 -4.557555 1 Pt s 19 -3.883845 1 Pt dxx 22 -3.888052 1 Pt dyy 24 -3.888052 1 Pt dzz 3 -3.530653 1 Pt s 1 3.417344 1 Pt s 5 -0.514705 1 Pt s 6 -0.285997 1 Pt s 28 0.152683 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 10 7 9 5 6 overlap 1.000 1.000 1.000 1.000 0.999 0.999 0.999 0.999 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.930 0.930 0.991 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.992 0.999 0.999 0.928 0.928 0.994 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.993 0.997 0.994 0.996 0.996 0.996 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.997 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.996 0.996 0.967 0.976 0.955 0.963 0.960 0.983 0.999 0.998 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.996 0.998 0.997 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.997 0.999 0.997 0.967 0.967 1.000 1.000 0.957 0.968 0.988 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7599 (Exact = 3.7500) center of mass -------------- x = 0.00003197 y = 0.01145389 z = 0.01102260 moments of inertia (a.u.) ------------------ 0.137087221886 0.000162456463 0.000156339363 0.000162456463 1229.536464020372 -0.068493156081 0.000156339363 -0.068493156081 1229.541722982669 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000037 -0.000837 -0.000740 0.001614 1 0 1 0 0.020630 -0.720588 -0.586991 1.328209 1 0 0 1 0.019854 -0.693455 -0.564888 1.278197 2 2 0 0 -18.678933 -353.800223 -280.151002 615.272292 2 1 1 0 0.000019 0.000047 0.000011 -0.000039 2 1 0 1 0.000018 0.000045 0.000010 -0.000037 2 0 2 0 -32.670227 -19.133493 -13.589045 0.052311 2 0 1 1 0.001476 -0.026413 -0.022452 0.050341 2 0 0 2 -32.670340 -19.131465 -13.587321 0.048445 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000032 0.001959 0.001885 -0.000000 -0.000081 -0.000078 2 S -4.384857 0.040405 0.038884 0.000085 0.000041 0.000039 3 S 4.384922 0.040404 0.038883 -0.000085 0.000041 0.000039 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.03 | 0.74 | ---------------------------------------- | WALL | 0.05 | 0.83 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 8 -915.43300515 -2.8D-06 0.00008 0.00006 0.00522 0.00921 181.5 ok ok NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 182.8 Time prior to 1st pass: 182.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4329938797 -1.08D+03 6.15D-05 1.20D-04 183.9 6.34D-05 5.88D-06 d= 0,ls=0.0,diis 2 -915.4330053833 -1.15D-05 8.98D-06 1.82D-07 184.8 2.06D-05 3.05D-07 d= 0,ls=0.0,diis 3 -915.4330065452 -1.16D-06 5.62D-06 6.58D-08 185.6 1.19D-05 7.81D-08 d= 0,ls=0.0,diis 4 -915.4330067741 -2.29D-07 2.87D-06 1.21D-07 186.6 5.93D-06 1.43D-07 Total DFT energy = -915.433006774147 One electron energy = -1616.090629090390 Coulomb energy = 602.862375819692 Exchange-Corr. energy = -62.737163950999 Nuclear repulsion energy = 160.532410447550 Numeric. integr. density = 48.999999989095 Total iterative time = 3.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914954D+01 MO Center= 2.1D+00, 1.9D-02, 1.9D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.641102 3 S s 84 0.402692 3 S s 48 -0.130097 2 S s 47 -0.081718 2 S s Vector 2 Occ=1.000000D+00 E=-8.914954D+01 MO Center= -2.1D+00, 1.9D-02, 1.9D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.641102 2 S s 47 0.402692 2 S s 85 0.130098 3 S s 84 0.081717 3 S s Vector 3 Occ=1.000000D+00 E=-8.228896D+00 MO Center= 5.3D-01, 1.9D-02, 1.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.461713 3 S s 86 0.409590 3 S s 50 -0.365712 2 S s 49 -0.324437 2 S s 85 -0.251421 3 S s 48 0.199152 2 S s 84 -0.093798 3 S s 47 0.074298 2 S s Vector 4 Occ=1.000000D+00 E=-8.228895D+00 MO Center= -5.3D-01, 1.9D-02, 1.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.461774 2 S s 49 0.409597 2 S s 87 0.365788 3 S s 86 0.324447 3 S s 48 -0.251422 2 S s 85 -0.199153 3 S s 47 -0.093798 2 S s 84 -0.074298 3 S s Vector 5 Occ=1.000000D+00 E=-6.195912D+00 MO Center= 9.9D-01, 1.9D-02, 1.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.430633 3 S pz 94 0.413996 3 S py 58 0.272516 2 S pz 57 -0.261988 2 S py 92 -0.230615 3 S pz 91 0.221706 3 S py 55 0.145940 2 S pz 54 -0.140302 2 S py 102 -0.036184 3 S pz 101 0.034786 3 S py Vector 6 Occ=1.000000D+00 E=-6.195911D+00 MO Center= -9.9D-01, 1.9D-02, 1.9D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.430631 2 S pz 57 0.414004 2 S py 95 -0.272521 3 S pz 94 0.261993 3 S py 55 -0.230612 2 S pz 54 0.221708 2 S py 92 -0.145940 3 S pz 91 0.140302 3 S py 65 -0.036168 2 S pz 64 0.034771 2 S py Vector 7 Occ=1.000000D+00 E=-6.195911D+00 MO Center= 1.0D+00, 1.9D-02, 1.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.432396 3 S py 95 0.415689 3 S pz 57 -0.269614 2 S py 58 -0.259203 2 S pz 91 0.231559 3 S py 92 0.222612 3 S pz 54 -0.144386 2 S py 55 -0.138811 2 S pz 101 0.036332 3 S py 102 0.034928 3 S pz Vector 8 Occ=1.000000D+00 E=-6.195910D+00 MO Center= -1.0D+00, 1.9D-02, 1.9D-02, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.432395 2 S py 58 0.415697 2 S pz 94 0.269619 3 S py 95 0.259207 3 S pz 54 0.231556 2 S py 55 0.222615 2 S pz 91 0.144386 3 S py 92 0.138810 3 S pz 64 0.036316 2 S py 65 0.034914 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182343D+00 MO Center= 8.5D-02, 1.9D-02, 1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.508959 3 S px 56 0.490622 2 S px 90 -0.272525 3 S px 53 0.262709 2 S px 100 -0.043263 3 S px 63 0.041728 2 S px Vector 10 Occ=1.000000D+00 E=-6.182335D+00 MO Center= -8.5D-02, 1.9D-02, 1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.509067 2 S px 93 0.490734 3 S px 53 0.272516 2 S px 90 0.262699 3 S px 63 0.042644 2 S px 100 0.041086 3 S px Vector 11 Occ=1.000000D+00 E=-4.200953D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032319 1 Pt s 2 -0.902032 1 Pt s 4 0.308762 1 Pt s 1 0.305196 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451020D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489612 1 Pt px 7 0.457787 1 Pt px 13 0.122869 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.430702D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355328 1 Pt py 12 0.341954 1 Pt pz 8 0.331130 1 Pt py 9 0.318668 1 Pt pz 14 0.086139 1 Pt py 15 0.082897 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430687D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355327 1 Pt pz 11 -0.341953 1 Pt py 9 0.331130 1 Pt pz 8 -0.318667 1 Pt py 15 0.086140 1 Pt pz 14 -0.082898 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767906D-01 MO Center= 5.0D-05, 1.8D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509729 2 S s 88 0.509737 3 S s 50 -0.256901 2 S s 87 -0.256905 3 S s 52 0.200003 2 S s 89 0.200005 3 S s 49 -0.156137 2 S s 86 -0.156139 3 S s 3 -0.119855 1 Pt s 25 0.091759 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.614094D-01 MO Center= -1.5D-05, 1.9D-02, 1.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530314 2 S s 88 -0.530306 3 S s 50 -0.265787 2 S s 87 0.265783 3 S s 52 0.198504 2 S s 89 -0.198502 3 S s 49 -0.161686 2 S s 86 0.161684 3 S s 48 0.075077 2 S s 85 -0.075075 3 S s Vector 17 Occ=1.000000D+00 E=-6.365389D-01 MO Center= 2.2D-05, 1.4D-02, 1.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.366792 1 Pt dxx 66 0.308636 2 S px 103 -0.308637 3 S px 25 0.243787 1 Pt dxx 3 -0.223538 1 Pt s 22 -0.197705 1 Pt dyy 24 -0.197706 1 Pt dzz 63 0.153556 2 S px 100 -0.153557 3 S px 51 -0.147459 2 S s Vector 18 Occ=1.000000D+00 E=-6.035075D-01 MO Center= 2.0D-05, 1.1D-02, 1.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.566970 1 Pt dxy 21 0.545656 1 Pt dxz 26 0.295995 1 Pt dxy 27 0.284868 1 Pt dxz 67 -0.220605 2 S py 104 0.220606 3 S py 68 -0.212311 2 S pz 105 0.212312 3 S pz 64 -0.106638 2 S py 101 0.106639 3 S py Vector 19 Occ=1.000000D+00 E=-6.034925D-01 MO Center= 2.3D-05, 1.2D-02, 1.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.566904 1 Pt dxz 20 0.545592 1 Pt dxy 27 -0.295974 1 Pt dxz 26 0.284847 1 Pt dxy 68 0.220723 2 S pz 105 -0.220724 3 S pz 67 -0.212425 2 S py 104 0.212426 3 S py 65 0.106696 2 S pz 102 -0.106696 3 S pz Vector 20 Occ=1.000000D+00 E=-5.576535D-01 MO Center= 9.5D-06, 2.1D-02, 2.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.325632 2 S pz 105 -0.325631 3 S pz 67 0.313372 2 S py 104 0.313371 3 S py 65 -0.156965 2 S pz 102 -0.156965 3 S pz 64 0.151055 2 S py 101 0.151055 3 S py 71 -0.127472 2 S pz 108 -0.127471 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576462D-01 MO Center= 1.8D-05, 2.0D-02, 2.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325701 2 S py 104 0.325701 3 S py 68 0.313438 2 S pz 105 0.313438 3 S pz 64 0.157001 2 S py 101 0.157001 3 S py 65 0.151090 2 S pz 102 0.151090 3 S pz 70 0.127487 2 S py 107 0.127487 3 S py Vector 22 Occ=1.000000D+00 E=-5.411873D-01 MO Center= 2.4D-05, 2.5D-03, 2.4D-03, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.605553 1 Pt dyy 24 -0.605553 1 Pt dzz 28 0.297418 1 Pt dyy 30 -0.297418 1 Pt dzz 34 0.099939 1 Pt dyy 36 -0.099938 1 Pt dzz 23 -0.046458 1 Pt dyz Vector 23 Occ=1.000000D+00 E=-5.371809D-01 MO Center= 1.6D-05, 2.1D-02, 2.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.444373 2 S px 103 0.444372 3 S px 63 0.209235 2 S px 100 0.209235 3 S px 69 0.165418 2 S px 106 0.165418 3 S px 16 -0.157221 1 Pt px 10 0.149662 1 Pt px 56 -0.144517 2 S px 93 -0.144517 3 S px Vector 24 Occ=1.000000D+00 E=-4.933119D-01 MO Center= 1.2D-05, 1.3D-02, 1.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.655157 1 Pt dxz 20 0.630632 1 Pt dxy 27 -0.322635 1 Pt dxz 26 0.310557 1 Pt dxy 68 -0.249498 2 S pz 105 0.249497 3 S pz 67 0.240158 2 S py 104 -0.240157 3 S py 65 -0.122553 2 S pz 102 0.122552 3 S pz Vector 25 Occ=1.000000D+00 E=-4.933012D-01 MO Center= 1.0D-05, 9.2D-03, 8.9D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.655079 1 Pt dxy 21 0.630557 1 Pt dxz 26 0.322608 1 Pt dxy 27 0.310531 1 Pt dxz 67 0.249343 2 S py 104 -0.249340 3 S py 68 0.240009 2 S pz 105 -0.240006 3 S pz 64 0.122479 2 S py 101 -0.122478 3 S py Vector 26 Occ=1.000000D+00 E=-4.883083D-01 MO Center= 1.5D-05, 5.7D-03, 5.4D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500438 1 Pt s 19 -0.501506 1 Pt dxx 3 -0.392738 1 Pt s 25 -0.248606 1 Pt dxx 22 0.235290 1 Pt dyy 24 0.235302 1 Pt dzz 2 0.230624 1 Pt s 6 0.200897 1 Pt s 28 0.138486 1 Pt dyy 30 0.138491 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.153315D-01 MO Center= 1.9D-05, 4.7D-03, 4.5D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170566 1 Pt dyz 29 0.599521 1 Pt dyz 35 0.265447 1 Pt dyz 82 0.026696 2 S dyz 119 0.026696 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.243726D-01 MO Center= 1.7D-05, -5.5D-03, -5.3D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.136050 1 Pt s 5 0.700548 1 Pt s 3 -0.355052 1 Pt s 19 0.335891 1 Pt dxx 69 -0.333629 2 S px 106 0.333629 3 S px 66 -0.315047 2 S px 103 0.315047 3 S px 52 -0.239477 2 S s 89 -0.239477 3 S s Vector 29 Occ=0.000000D+00 E=-1.803546D-01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743287 1 Pt pz 17 0.715179 1 Pt py 15 -0.231954 1 Pt pz 14 0.223183 1 Pt py 12 0.198307 1 Pt pz 11 -0.190808 1 Pt py 80 -0.117988 2 S dxz 117 0.117988 3 S dxz 71 0.113576 2 S pz 79 0.113526 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.803319D-01 MO Center= 1.8D-05, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.743161 1 Pt py 18 0.715058 1 Pt pz 14 0.231829 1 Pt py 15 0.223062 1 Pt pz 11 -0.198221 1 Pt py 12 -0.190725 1 Pt pz 79 0.117854 2 S dxy 116 -0.117854 3 S dxy 70 -0.113609 2 S py 80 0.113398 2 S dxz Vector 31 Occ=0.000000D+00 E=-1.205780D-01 MO Center= 3.2D-05, 6.7D-03, 6.4D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.499531 2 S s 96 -1.499542 3 S s 16 0.529278 1 Pt px 69 0.309392 2 S px 106 0.309396 3 S px 51 -0.297879 2 S s 88 0.297880 3 S s 52 -0.265209 2 S s 89 0.265210 3 S s 50 0.099464 2 S s Vector 32 Occ=0.000000D+00 E=-1.116790D-01 MO Center= 2.8D-06, 1.5D-02, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.483109 2 S s 96 1.483100 3 S s 31 -0.737969 1 Pt dxx 4 -0.646181 1 Pt s 34 -0.486779 1 Pt dyy 36 -0.486779 1 Pt dzz 69 0.482499 2 S px 106 -0.482497 3 S px 3 0.398676 1 Pt s 6 -0.399636 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.087471D-02 MO Center= 4.6D-05, 2.2D-03, 2.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.822256 2 S py 98 0.822262 3 S py 62 0.789675 2 S pz 99 0.789680 3 S pz 17 -0.597991 1 Pt py 18 -0.574296 1 Pt pz 70 -0.201154 2 S py 107 -0.201156 3 S py 71 -0.193183 2 S pz 108 -0.193185 3 S pz Vector 34 Occ=0.000000D+00 E=-7.086531D-02 MO Center= 4.0D-05, 2.5D-02, 2.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.823334 2 S pz 99 -0.823341 3 S pz 61 0.790714 2 S py 98 0.790720 3 S py 18 0.598402 1 Pt pz 17 -0.574693 1 Pt py 71 0.201520 2 S pz 108 0.201522 3 S pz 70 -0.193536 2 S py 107 -0.193538 3 S py Vector 35 Occ=0.000000D+00 E=-6.437869D-02 MO Center= 9.5D-06, 5.3D-02, 5.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.422315 1 Pt s 60 -1.386637 2 S px 97 1.386638 3 S px 59 -0.440267 2 S s 96 -0.440267 3 S s 69 0.403897 2 S px 106 -0.403898 3 S px 52 0.318657 2 S s 89 0.318660 3 S s 66 0.152899 2 S px Vector 36 Occ=0.000000D+00 E=-6.235904D-02 MO Center= 1.7D-05, 2.6D-02, 2.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.793527 2 S py 98 -0.793525 3 S py 62 0.761927 2 S pz 99 -0.761925 3 S pz 70 -0.226867 2 S py 107 0.226867 3 S py 71 -0.217833 2 S pz 108 0.217832 3 S pz 67 -0.114299 2 S py 104 0.114299 3 S py Vector 37 Occ=0.000000D+00 E=-6.235343D-02 MO Center= -5.3D-06, 1.9D-02, 1.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.793666 2 S pz 99 0.793659 3 S pz 61 0.762061 2 S py 98 -0.762055 3 S py 71 0.227013 2 S pz 108 -0.227011 3 S pz 70 -0.217973 2 S py 107 0.217971 3 S py 68 0.114330 2 S pz 105 -0.114330 3 S pz Vector 38 Occ=0.000000D+00 E=-5.352545D-02 MO Center= -5.4D-06, 3.4D-02, 3.3D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983997 2 S s 96 -1.983992 3 S s 16 1.823058 1 Pt px 60 1.739936 2 S px 97 1.739927 3 S px 52 0.225360 2 S s 89 -0.225363 3 S s 78 -0.204488 2 S dxx 115 0.204489 3 S dxx 69 0.190230 2 S px Vector 39 Occ=0.000000D+00 E= 2.366341D-02 MO Center= 1.6D-05, -2.3D-02, -2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.671686 1 Pt px 59 4.238878 2 S s 96 -4.238873 3 S s 69 1.727257 2 S px 106 1.727255 3 S px 52 1.415468 2 S s 89 -1.415463 3 S s 60 0.670012 2 S px 97 0.670011 3 S px 78 -0.256382 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.092869D-02 MO Center= 1.9D-05, 9.3D-03, 9.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.790817 1 Pt dyy 36 -0.790816 1 Pt dzz 81 0.274580 2 S dyy 83 -0.274580 2 S dzz 118 0.274580 3 S dyy 120 -0.274580 3 S dzz 28 -0.262923 1 Pt dyy 30 0.262924 1 Pt dzz 22 -0.206227 1 Pt dyy 24 0.206227 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.745841D-02 MO Center= 2.0D-05, 9.7D-03, 9.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543402 1 Pt dyz 82 0.575576 2 S dyz 119 0.575578 3 S dyz 29 -0.557452 1 Pt dyz 23 -0.437671 1 Pt dyz 76 0.137077 2 S dyz 113 0.137077 3 S dyz 34 0.030939 1 Pt dyy 36 -0.028266 1 Pt dzz Vector 42 Occ=0.000000D+00 E= 4.691573D-02 MO Center= 1.4D-05, -1.3D-02, -1.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.422002 1 Pt s 59 -5.954521 2 S s 96 -5.954501 3 S s 4 -3.387608 1 Pt s 60 -3.190228 2 S px 97 3.190224 3 S px 34 -3.050073 1 Pt dyy 36 -3.050100 1 Pt dzz 31 -2.703745 1 Pt dxx 25 -1.722625 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.886160D-02 MO Center= 1.9D-05, 1.2D-02, 1.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347206 1 Pt dxz 32 1.296524 1 Pt dxy 71 -0.478153 2 S pz 108 0.478153 3 S pz 70 0.460165 2 S py 107 -0.460165 3 S py 27 0.397104 1 Pt dxz 80 0.392374 2 S dxz 117 0.392374 3 S dxz 26 -0.382165 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.892105D-02 MO Center= 2.1D-05, 2.7D-02, 2.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.347004 1 Pt dxy 33 1.296330 1 Pt dxz 70 0.477729 2 S py 107 -0.477729 3 S py 71 0.459757 2 S pz 108 -0.459757 3 S pz 26 -0.396816 1 Pt dxy 79 -0.392100 2 S dxy 116 -0.392102 3 S dxy 27 -0.381888 1 Pt dxz Vector 45 Occ=0.000000D+00 E= 1.137198D-01 MO Center= 2.0D-05, 2.0D-02, 1.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.543430 2 S dyy 83 -0.543431 2 S dzz 118 -0.543431 3 S dyy 120 0.543431 3 S dzz 75 0.124845 2 S dyy 77 -0.124845 2 S dzz 112 -0.124845 3 S dyy 114 0.124845 3 S dzz 40 -0.064563 1 Pt fxyy 42 0.064563 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.137868D-01 MO Center= 2.0D-05, 2.0D-02, 1.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.086936 2 S dyz 119 -1.086937 3 S dyz 76 0.249723 2 S dyz 113 -0.249723 3 S dyz 41 -0.124859 1 Pt fxyz Vector 47 Occ=0.000000D+00 E= 1.142084D-01 MO Center= 3.5D-05, 1.9D-02, 1.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.389418 1 Pt s 52 -3.282791 2 S s 89 -3.282799 3 S s 69 -2.620275 2 S px 106 2.620283 3 S px 60 1.991515 2 S px 97 -1.991535 3 S px 6 -1.529769 1 Pt s 4 -1.460128 1 Pt s 31 1.434473 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271351D-01 MO Center= -1.3D-06, 1.5D-02, 1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.680413 2 S s 96 -2.680407 3 S s 16 2.427535 1 Pt px 60 2.328062 2 S px 97 2.328048 3 S px 69 -1.162878 2 S px 106 -1.162858 3 S px 52 -0.816405 2 S s 89 0.816378 3 S s 13 -0.775588 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.315009D-01 MO Center= 2.5D-05, 1.9D-02, 1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.270313 2 S pz 108 -1.270318 3 S pz 70 1.221502 2 S py 107 1.221507 3 S py 62 0.866556 2 S pz 99 0.866560 3 S pz 61 -0.833259 2 S py 98 -0.833263 3 S py 68 0.424096 2 S pz 105 0.424098 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315035D-01 MO Center= 2.5D-05, 4.7D-02, 4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.269517 2 S py 107 1.269522 3 S py 71 1.220736 2 S pz 108 1.220741 3 S pz 61 -0.866473 2 S py 98 -0.866478 3 S py 62 -0.833179 2 S pz 99 -0.833184 3 S pz 67 -0.423771 2 S py 104 -0.423773 3 S py Vector 51 Occ=0.000000D+00 E= 1.572217D-01 MO Center= 9.0D-06, 1.9D-02, 1.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.457088 2 S pz 108 1.457084 3 S pz 70 1.403815 2 S py 107 -1.403812 3 S py 62 1.150323 2 S pz 99 -1.150320 3 S pz 61 -1.108266 2 S py 98 1.108263 3 S py 68 0.458990 2 S pz 105 -0.458989 3 S pz Vector 52 Occ=0.000000D+00 E= 1.572314D-01 MO Center= 3.0D-06, 2.7D-02, 2.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.456876 2 S py 107 -1.456869 3 S py 71 1.403612 2 S pz 108 -1.403605 3 S pz 61 -1.150045 2 S py 98 1.150043 3 S py 62 -1.107999 2 S pz 99 1.107997 3 S pz 67 -0.458910 2 S py 104 0.458907 3 S py Vector 53 Occ=0.000000D+00 E= 1.653871D-01 MO Center= 5.4D-05, 3.4D-02, 3.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.632061 1 Pt s 4 -4.062293 1 Pt s 31 -3.317407 1 Pt dxx 28 -1.943176 1 Pt dyy 30 -1.943010 1 Pt dzz 34 -1.909449 1 Pt dyy 36 -1.909971 1 Pt dzz 25 -1.767287 1 Pt dxx 69 1.752345 2 S px 106 -1.752370 3 S px Vector 54 Occ=0.000000D+00 E= 1.694557D-01 MO Center= 1.7D-05, -2.2D-02, -2.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.768545 1 Pt pz 17 0.739604 1 Pt py 80 0.681273 2 S dxz 117 -0.681273 3 S dxz 79 -0.655619 2 S dxy 116 0.655618 3 S dxy 15 0.461019 1 Pt pz 14 -0.443659 1 Pt py 71 0.388275 2 S pz 108 0.388271 3 S pz Vector 55 Occ=0.000000D+00 E= 1.696370D-01 MO Center= 2.2D-06, -2.4D-02, -2.3D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.339605 1 Pt s 4 -0.838828 1 Pt s 17 0.753180 1 Pt py 18 0.724819 1 Pt pz 79 -0.670559 2 S dxy 116 0.670560 3 S dxy 80 -0.645308 2 S dxz 117 0.645310 3 S dxz 31 -0.592068 1 Pt dxx 14 -0.452566 1 Pt py Vector 56 Occ=0.000000D+00 E= 1.757731D-01 MO Center= 1.2D-05, 5.4D-02, 5.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.648032 1 Pt dyy 36 -0.648034 1 Pt dzz 81 -0.472348 2 S dyy 83 0.472348 2 S dzz 118 -0.472346 3 S dyy 120 0.472346 3 S dzz 28 -0.179305 1 Pt dyy 30 0.179303 1 Pt dzz 22 -0.125390 1 Pt dyy 24 0.125390 1 Pt dzz Vector 57 Occ=0.000000D+00 E= 1.784984D-01 MO Center= 1.1D-05, 4.3D-02, 4.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.349391 1 Pt dyz 82 -0.933005 2 S dyz 119 -0.933001 3 S dyz 29 -0.399369 1 Pt dyz 23 -0.272334 1 Pt dyz 76 -0.220732 2 S dyz 113 -0.220731 3 S dyz 17 0.070216 1 Pt py 18 0.067576 1 Pt pz 79 -0.065332 2 S dxy Vector 58 Occ=0.000000D+00 E= 1.828443D-01 MO Center= 3.0D-06, 3.1D-02, 3.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.502200 1 Pt px 59 1.997398 2 S s 96 -1.997388 3 S s 69 1.952813 2 S px 106 1.952802 3 S px 52 -0.879741 2 S s 89 0.879738 3 S s 78 0.558557 2 S dxx 115 -0.558554 3 S dxx 66 -0.531796 2 S px Vector 59 Occ=0.000000D+00 E= 3.476666D-01 MO Center= 7.7D-05, -2.6D-02, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.989567 1 Pt px 52 7.774891 2 S s 89 -7.775207 3 S s 59 3.621874 2 S s 96 -3.621400 3 S s 69 2.818935 2 S px 106 2.819025 3 S px 51 -2.088435 2 S s 88 2.088536 3 S s 81 -1.312211 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.496578D-01 MO Center= -4.3D-05, -7.2D-03, -6.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.888056 1 Pt s 5 9.212316 1 Pt s 4 -8.204867 1 Pt s 34 -6.285456 1 Pt dyy 36 -6.285465 1 Pt dzz 59 -5.455641 2 S s 96 -5.455974 3 S s 31 -5.077257 1 Pt dxx 25 -3.934022 1 Pt dxx 52 3.718287 2 S s Vector 61 Occ=0.000000D+00 E= 3.763287D-01 MO Center= 1.8D-05, 7.5D-03, 7.2D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.020016 1 Pt pz 14 1.944190 1 Pt py 12 0.843144 1 Pt pz 11 -0.811494 1 Pt py 18 0.733518 1 Pt pz 17 -0.705984 1 Pt py 62 -0.473516 2 S pz 99 -0.473517 3 S pz 39 0.461095 1 Pt fxxz 61 0.455741 2 S py Vector 62 Occ=0.000000D+00 E= 3.764089D-01 MO Center= 1.4D-05, -1.2D-02, -1.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.012979 1 Pt py 15 1.937418 1 Pt pz 6 -1.826746 1 Pt s 5 -0.930211 1 Pt s 11 -0.840181 1 Pt py 12 -0.808643 1 Pt pz 4 0.736301 1 Pt s 17 -0.733225 1 Pt py 18 -0.705702 1 Pt pz 34 0.533997 1 Pt dyy Vector 63 Occ=0.000000D+00 E= 4.014947D-01 MO Center= 1.5D-05, 9.5D-03, 9.2D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.153723 1 Pt dxz 32 2.072719 1 Pt dxy 71 -0.946768 2 S pz 108 0.946767 3 S pz 70 0.911159 2 S py 107 -0.911158 3 S py 80 -0.813059 2 S dxz 117 -0.813058 3 S dxz 79 0.782479 2 S dxy 116 0.782478 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.016651D-01 MO Center= 1.8D-05, 3.5D-02, 3.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.154300 1 Pt dxy 33 2.073274 1 Pt dxz 70 0.944615 2 S py 107 -0.944615 3 S py 71 0.909087 2 S pz 108 -0.909087 3 S pz 79 0.812056 2 S dxy 116 0.812055 3 S dxy 80 0.781513 2 S dxz 117 0.781512 3 S dxz Vector 65 Occ=0.000000D+00 E= 4.202900D-01 MO Center= 1.7D-05, 2.8D-02, 2.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.951716 1 Pt s 4 -3.777229 1 Pt s 6 3.037194 1 Pt s 31 -2.963955 1 Pt dxx 28 -1.714644 1 Pt dyy 30 -1.714643 1 Pt dzz 34 -1.447793 1 Pt dyy 36 -1.447801 1 Pt dzz 25 -1.269817 1 Pt dxx 69 -0.815011 2 S px Vector 66 Occ=0.000000D+00 E= 5.448486D-01 MO Center= 1.9D-05, 3.1D-03, 3.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.953395 2 S s 89 -8.953392 3 S s 31 8.650694 1 Pt dxx 6 -3.801108 1 Pt s 69 -3.262053 2 S px 106 3.262052 3 S px 5 3.038283 1 Pt s 60 1.634434 2 S px 97 -1.634436 3 S px 51 1.589347 2 S s Vector 67 Occ=0.000000D+00 E= 7.123027D-01 MO Center= 1.6D-05, 8.1D-03, 7.8D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.544243 1 Pt px 52 3.076867 2 S s 89 -3.076863 3 S s 69 1.580792 2 S px 106 1.580791 3 S px 10 -1.348773 1 Pt px 16 1.160378 1 Pt px 51 -1.042569 2 S s 88 1.042569 3 S s 37 -0.833231 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.241200D-01 MO Center= 1.7D-05, 5.0D-03, 4.8D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.845283 1 Pt s 4 -23.262265 1 Pt s 6 14.531287 1 Pt s 25 -12.281970 1 Pt dxx 28 -11.906429 1 Pt dyy 30 -11.906429 1 Pt dzz 31 -9.328702 1 Pt dxx 34 -8.285828 1 Pt dyy 36 -8.285829 1 Pt dzz 3 4.516137 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107415D+00 MO Center= 1.7D-05, 5.4D-03, 5.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442922 1 Pt dyy 30 -1.442921 1 Pt dzz 22 -0.948818 1 Pt dyy 24 0.948818 1 Pt dzz 34 -0.689777 1 Pt dyy 36 0.689777 1 Pt dzz 29 -0.110704 1 Pt dyz 23 0.072795 1 Pt dyz 35 0.052921 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.127027D+00 MO Center= 1.7D-05, 5.4D-03, 5.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873665 1 Pt dyz 23 -1.914721 1 Pt dyz 35 -1.364468 1 Pt dyz 28 0.055913 1 Pt dyy 30 -0.054323 1 Pt dzz 22 -0.036826 1 Pt dyy 24 0.036625 1 Pt dzz 82 0.034379 2 S dyz 119 0.034379 3 S dyz 36 0.026787 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.130351D+00 MO Center= 2.4D-05, 1.2D-03, 1.2D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.986670 2 S s 89 -5.986699 3 S s 16 3.710605 1 Pt px 81 -1.894081 2 S dyy 83 -1.894080 2 S dzz 118 1.894090 3 S dyy 120 1.894090 3 S dzz 78 -1.734304 2 S dxx 115 1.734312 3 S dxx 69 1.295568 2 S px Vector 72 Occ=0.000000D+00 E= 1.144001D+00 MO Center= 1.8D-05, 1.0D-02, 9.6D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.123760 1 Pt dxz 26 2.043848 1 Pt dxy 21 1.333231 1 Pt dxz 33 1.311850 1 Pt dxz 20 -1.283065 1 Pt dxy 32 -1.262489 1 Pt dxy 68 0.254248 2 S pz 105 -0.254250 3 S pz 67 -0.244682 2 S py 104 0.244683 3 S py Vector 73 Occ=0.000000D+00 E= 1.144132D+00 MO Center= 1.5D-05, 2.4D-02, 2.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.116475 1 Pt dxy 27 2.036838 1 Pt dxz 20 -1.328125 1 Pt dxy 32 -1.309590 1 Pt dxy 21 -1.278152 1 Pt dxz 33 -1.260314 1 Pt dxz 52 -0.487241 2 S s 89 0.487135 3 S s 16 -0.376333 1 Pt px 67 -0.253901 2 S py Vector 74 Occ=0.000000D+00 E= 1.165361D+00 MO Center= 1.4D-05, 2.2D-02, 2.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.524715 1 Pt fxxy 39 1.467375 1 Pt fxxz 5 -0.482606 1 Pt s 43 -0.407530 1 Pt fyyy 46 -0.405992 1 Pt fzzz 67 0.403833 2 S py 104 0.403834 3 S py 6 -0.395386 1 Pt s 64 -0.386779 2 S py 68 0.388646 2 S pz Vector 75 Occ=0.000000D+00 E= 1.165388D+00 MO Center= 1.5D-05, 9.3D-03, 8.9D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.525749 1 Pt fxxz 38 1.468371 1 Pt fxxy 43 -0.406458 1 Pt fyyy 46 0.407994 1 Pt fzzz 68 -0.404311 2 S pz 105 -0.404311 3 S pz 65 0.387285 2 S pz 67 0.389106 2 S py 102 0.387285 3 S pz 104 0.389106 3 S py Vector 76 Occ=0.000000D+00 E= 1.173633D+00 MO Center= 1.7D-05, 1.2D-03, 1.1D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.925809 1 Pt fxyy 42 -1.925809 1 Pt fxzz 41 -0.147752 1 Pt fxyz 75 0.058660 2 S dyy 77 -0.058660 2 S dzz 112 -0.058661 3 S dyy 114 0.058661 3 S dzz 27 0.044752 1 Pt dxz 26 -0.043070 1 Pt dxy 33 -0.034823 1 Pt dxz Vector 77 Occ=0.000000D+00 E= 1.192315D+00 MO Center= 1.7D-05, 2.6D-03, 2.5D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.851138 1 Pt fxyz 76 0.120396 2 S dyz 113 -0.120396 3 S dyz 42 -0.074155 1 Pt fxzz 40 0.073578 1 Pt fxyy 26 -0.031230 1 Pt dxy 27 -0.030055 1 Pt dxz 32 0.026230 1 Pt dxy 33 0.025244 1 Pt dxz Vector 78 Occ=0.000000D+00 E= 1.207452D+00 MO Center= 2.5D-05, 1.4D-02, 1.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.767867 1 Pt fyyz 45 1.579783 1 Pt fyzz 5 1.346399 1 Pt s 6 1.287904 1 Pt s 4 -0.952044 1 Pt s 52 0.747927 2 S s 89 0.748274 3 S s 46 -0.548791 1 Pt fzzz 25 -0.524840 1 Pt dxx 43 -0.484516 1 Pt fyyy Vector 79 Occ=0.000000D+00 E= 1.207478D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778265 1 Pt fyzz 44 -1.589281 1 Pt fyyz 43 -0.550181 1 Pt fyyy 46 0.485525 1 Pt fzzz 39 0.257925 1 Pt fxxz 38 -0.248232 1 Pt fxxy 68 0.080707 2 S pz 105 0.080707 3 S pz 67 -0.077674 2 S py 104 -0.077674 3 S py Vector 80 Occ=0.000000D+00 E= 1.210132D+00 MO Center= 7.9D-06, -1.2D-02, -1.1D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.494611 1 Pt s 6 12.081637 1 Pt s 4 -8.820282 1 Pt s 52 6.858889 2 S s 89 6.858848 3 S s 25 -4.924569 1 Pt dxx 34 -4.374579 1 Pt dyy 36 -4.374596 1 Pt dzz 31 -4.327722 1 Pt dxx 28 -3.890571 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320395D+00 MO Center= 1.8D-05, 1.8D-02, 1.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712396 2 S s 89 -5.712401 3 S s 16 2.007724 1 Pt px 78 -1.911258 2 S dxx 115 1.911259 3 S dxx 81 -1.898127 2 S dyy 83 -1.898126 2 S dzz 118 1.898127 3 S dyy 120 1.898126 3 S dzz 50 -0.772137 2 S s Vector 82 Occ=0.000000D+00 E= 1.416029D+00 MO Center= 4.0D-05, 1.9D-02, 1.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993204 2 S pz 105 0.993214 3 S pz 67 0.956165 2 S py 104 -0.956175 3 S py 65 0.881031 2 S pz 102 -0.881039 3 S pz 64 -0.848175 2 S py 101 0.848184 3 S py 71 0.842023 2 S pz 108 -0.842030 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416050D+00 MO Center= 4.0D-05, 1.7D-02, 1.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993127 2 S py 104 -0.993138 3 S py 68 0.956092 2 S pz 105 -0.956102 3 S pz 64 -0.880953 2 S py 101 0.880962 3 S py 65 -0.848101 2 S pz 102 0.848110 3 S pz 70 -0.841933 2 S py 107 0.841940 3 S py Vector 84 Occ=0.000000D+00 E= 1.436177D+00 MO Center= -6.2D-06, 1.9D-02, 1.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.924076 2 S py 104 -0.924064 3 S py 68 -0.889697 2 S pz 105 -0.889687 3 S pz 38 0.846682 1 Pt fxxy 39 0.815183 1 Pt fxxz 64 0.818134 2 S py 101 0.818125 3 S py 65 0.787698 2 S pz 102 0.787688 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436200D+00 MO Center= -5.6D-06, 1.7D-02, 1.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.923994 2 S pz 105 0.923983 3 S pz 67 -0.889619 2 S py 104 -0.889609 3 S py 39 -0.846964 1 Pt fxxz 38 0.815455 1 Pt fxxy 65 -0.818062 2 S pz 102 -0.818053 3 S pz 64 0.787628 2 S py 101 0.787619 3 S py Vector 86 Occ=0.000000D+00 E= 1.530064D+00 MO Center= 1.6D-05, 8.3D-03, 8.0D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.580124 1 Pt s 4 -11.429243 1 Pt s 31 -8.106108 1 Pt dxx 6 7.886155 1 Pt s 52 6.841305 2 S s 89 6.841298 3 S s 28 -6.393655 1 Pt dyy 30 -6.393656 1 Pt dzz 25 -3.893198 1 Pt dxx 34 -3.642247 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.725011D+00 MO Center= 2.2D-05, 1.5D-02, 1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.003511 2 S s 89 -3.003520 3 S s 16 1.468420 1 Pt px 69 1.415304 2 S px 106 1.415307 3 S px 66 -1.278478 2 S px 103 -1.278482 3 S px 81 -1.024016 2 S dyy 83 -1.024021 2 S dzz 118 1.024019 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807466D+00 MO Center= 1.2D-05, 1.7D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.597114 1 Pt s 4 -5.444827 1 Pt s 28 -3.685404 1 Pt dyy 30 -3.685411 1 Pt dzz 6 3.028239 1 Pt s 34 -1.895850 1 Pt dyy 36 -1.895850 1 Pt dzz 31 -1.805425 1 Pt dxx 25 -1.687871 1 Pt dxx 52 1.529574 2 S s Vector 89 Occ=0.000000D+00 E= 1.817061D+00 MO Center= 6.5D-05, 2.0D-02, 1.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674452 2 S dyy 77 -0.674452 2 S dzz 112 -0.674466 3 S dyy 114 0.674466 3 S dzz 81 -0.423406 2 S dyy 83 0.423406 2 S dzz 118 0.423415 3 S dyy 120 -0.423415 3 S dzz 40 -0.193564 1 Pt fxyy 42 0.193564 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817170D+00 MO Center= 6.6D-05, 1.9D-02, 1.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.348628 2 S dyz 113 -1.348657 3 S dyz 82 -0.846759 2 S dyz 119 0.846778 3 S dyz 41 -0.396678 1 Pt fxyz 77 -0.025927 2 S dzz 114 0.025928 3 S dzz 75 0.025791 2 S dyy 112 -0.025791 3 S dyy Vector 91 Occ=0.000000D+00 E= 1.829726D+00 MO Center= -3.1D-05, 1.9D-02, 1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677475 2 S dyy 77 -0.677475 2 S dzz 112 0.677461 3 S dyy 114 -0.677461 3 S dzz 81 -0.436375 2 S dyy 83 0.436375 2 S dzz 118 -0.436366 3 S dyy 120 0.436366 3 S dzz 34 0.121558 1 Pt dyy 36 -0.121559 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829730D+00 MO Center= -3.2D-05, 1.9D-02, 1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354940 2 S dyz 113 1.354912 3 S dyz 82 -0.872769 2 S dyz 119 -0.872751 3 S dyz 35 0.243727 1 Pt dyz 29 -0.120207 1 Pt dyz 23 0.040349 1 Pt dyz 75 0.025768 2 S dyy 77 -0.025760 2 S dzz 112 0.025767 3 S dyy Vector 93 Occ=0.000000D+00 E= 1.933499D+00 MO Center= 2.6D-05, 1.8D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941824 2 S dxz 111 0.941828 3 S dxz 73 0.906344 2 S dxy 110 -0.906347 3 S dxy 39 -0.782009 1 Pt fxxz 38 0.752549 1 Pt fxxy 80 0.675433 2 S dxz 117 -0.675436 3 S dxz 79 -0.649988 2 S dxy 116 0.649991 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.933622D+00 MO Center= 2.6D-05, 1.8D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.941543 2 S dxy 110 -0.941546 3 S dxy 74 0.906073 2 S dxz 111 -0.906077 3 S dxz 38 0.781341 1 Pt fxxy 39 0.751907 1 Pt fxxz 79 -0.675416 2 S dxy 116 0.675419 3 S dxy 80 -0.649972 2 S dxz 117 0.649975 3 S dxz Vector 95 Occ=0.000000D+00 E= 1.998507D+00 MO Center= 8.4D-06, 1.9D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990851 2 S dxz 111 -0.990847 3 S dxz 73 0.953827 2 S dxy 110 0.953823 3 S dxy 80 0.828880 2 S dxz 117 0.828877 3 S dxz 79 -0.797908 2 S dxy 116 -0.797905 3 S dxy 33 0.628062 1 Pt dxz 32 -0.604594 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998532D+00 MO Center= 8.4D-06, 1.9D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990761 2 S dxy 110 0.990757 3 S dxy 74 0.953740 2 S dxz 111 0.953737 3 S dxz 79 -0.828838 2 S dxy 116 -0.828836 3 S dxy 80 -0.797868 2 S dxz 117 -0.797865 3 S dxz 32 -0.628522 1 Pt dxy 33 -0.605036 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190420D+00 MO Center= 1.7D-05, 5.8D-03, 5.6D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.273348 1 Pt pz 14 3.155522 1 Pt py 44 1.984056 1 Pt fyyz 46 1.969151 1 Pt fzzz 45 -1.914429 1 Pt fyzz 43 -1.897674 1 Pt fyyy 39 1.770283 1 Pt fxxz 38 -1.706562 1 Pt fxxy 12 0.663072 1 Pt pz 11 -0.639205 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190431D+00 MO Center= 1.9D-05, 3.9D-03, 3.8D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.272772 1 Pt py 15 3.154969 1 Pt pz 45 -1.983638 1 Pt fyzz 43 -1.968775 1 Pt fyyy 44 -1.914022 1 Pt fyyz 46 -1.897314 1 Pt fzzz 38 -1.770405 1 Pt fxxy 39 -1.706678 1 Pt fxxz 11 -0.662933 1 Pt py 12 -0.639071 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203847D+00 MO Center= 1.7D-05, 1.7D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926882 1 Pt px 13 1.419766 1 Pt px 52 1.327691 2 S s 89 -1.327695 3 S s 59 1.050680 2 S s 96 -1.050677 3 S s 51 -0.801525 2 S s 78 0.797975 2 S dxx 88 0.801526 3 S s 115 -0.797975 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352485D+00 MO Center= 1.5D-05, 1.2D-02, 1.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.520027 1 Pt s 4 -4.559522 1 Pt s 28 -3.367003 1 Pt dyy 30 -3.367009 1 Pt dzz 52 -2.483427 2 S s 89 -2.483425 3 S s 6 1.733049 1 Pt s 66 -1.728176 2 S px 103 1.728175 3 S px 34 -1.487729 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506765D+00 MO Center= 1.9D-05, 6.2D-03, 6.0D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.130897 1 Pt px 40 -3.986004 1 Pt fxyy 42 -3.986015 1 Pt fxzz 37 -2.960186 1 Pt fxxx 10 -1.799711 1 Pt px 16 -0.815418 1 Pt px 66 0.661580 2 S px 103 0.661582 3 S px 78 0.647095 2 S dxx 115 -0.647097 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547572D+00 MO Center= 1.6D-05, 8.9D-03, 8.6D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.883877 1 Pt s 25 -6.322724 1 Pt dxx 28 -5.564300 1 Pt dyy 30 -5.564297 1 Pt dzz 3 -4.509924 1 Pt s 31 -3.306768 1 Pt dxx 6 2.208378 1 Pt s 34 -2.177712 1 Pt dyy 36 -2.177713 1 Pt dzz 52 1.202125 2 S s Vector 103 Occ=0.000000D+00 E= 3.569707D+00 MO Center= 5.0D-05, 1.9D-02, 1.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.030297 1 Pt s 6 5.963919 1 Pt s 51 5.529855 2 S s 88 5.529933 3 S s 52 5.319010 2 S s 89 5.319093 3 S s 4 -4.495657 1 Pt s 28 -2.748767 1 Pt dyy 30 -2.748768 1 Pt dzz 31 -2.625115 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585603D+00 MO Center= -1.6D-05, 1.8D-02, 1.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.764696 2 S s 89 -5.764618 3 S s 51 5.409483 2 S s 88 -5.409403 3 S s 81 -2.603992 2 S dyy 83 -2.603991 2 S dzz 118 2.603956 3 S dyy 120 2.603955 3 S dzz 78 -2.492357 2 S dxx 115 2.492320 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196134D+01 MO Center= 5.5D-05, 1.9D-02, 1.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646937 2 S s 88 3.646996 3 S s 5 2.669862 1 Pt s 6 2.474813 1 Pt s 52 2.411068 2 S s 89 2.411110 3 S s 49 -2.251696 2 S s 86 -2.251734 3 S s 4 -1.860049 1 Pt s 72 -1.687900 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197911D+01 MO Center= -2.1D-05, 1.9D-02, 1.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627265 2 S s 88 -3.627205 3 S s 52 2.584406 2 S s 89 -2.584367 3 S s 49 -2.252795 2 S s 86 2.252758 3 S s 72 -1.708322 2 S dxx 109 1.708294 3 S dxx 75 -1.698961 2 S dyy 77 -1.698961 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314686D+01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.033024 1 Pt s 3 -13.985652 1 Pt s 19 -11.333215 1 Pt dxx 22 -11.375560 1 Pt dyy 24 -11.375561 1 Pt dzz 2 -6.332355 1 Pt s 1 2.405060 1 Pt s 5 1.783479 1 Pt s 25 -0.840534 1 Pt dxx 6 -0.810141 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698265D+01 MO Center= 9.0D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700770 2 S pz 95 -0.700792 3 S pz 57 0.673725 2 S py 94 0.673747 3 S py 55 0.617459 2 S pz 92 0.617479 3 S pz 54 -0.593630 2 S py 91 -0.593648 3 S py 65 0.479219 2 S pz 102 0.479234 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698265D+01 MO Center= 9.2D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700723 2 S py 94 0.700745 3 S py 58 0.673680 2 S pz 95 0.673701 3 S pz 54 -0.617417 2 S py 91 -0.617437 3 S py 55 -0.593589 2 S pz 92 -0.593608 3 S pz 64 -0.479188 2 S py 101 -0.479203 3 S py Vector 110 Occ=0.000000D+00 E= 1.699204D+01 MO Center= -5.6D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701138 2 S pz 95 0.701116 3 S pz 57 0.674480 2 S py 94 -0.674458 3 S py 55 0.617368 2 S pz 92 -0.617348 3 S pz 54 -0.593894 2 S py 91 0.593876 3 S py 65 0.481406 2 S pz 102 -0.481391 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699205D+01 MO Center= -5.8D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701123 2 S py 94 -0.701100 3 S py 58 0.674464 2 S pz 95 -0.674443 3 S pz 54 -0.617354 2 S py 91 0.617334 3 S py 55 -0.593880 2 S pz 92 0.593861 3 S pz 64 -0.481397 2 S py 101 0.481382 3 S py Vector 112 Occ=0.000000D+00 E= 1.714310D+01 MO Center= 2.1D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984361 2 S px 93 0.984363 3 S px 53 -0.857919 2 S px 90 -0.857921 3 S px 63 -0.721228 2 S px 100 -0.721229 3 S px 66 0.504481 2 S px 103 0.504482 3 S px 13 0.395269 1 Pt px 69 -0.274861 2 S px Vector 113 Occ=0.000000D+00 E= 1.735511D+01 MO Center= 1.4D-05, 1.9D-02, 1.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001696 2 S px 93 1.001695 3 S px 31 0.914227 1 Pt dxx 52 -0.877489 2 S s 89 -0.877489 3 S s 53 0.859832 2 S px 90 -0.859831 3 S px 63 0.806156 2 S px 100 -0.806155 3 S px 66 -0.771426 2 S px Vector 114 Occ=0.000000D+00 E= 4.932320D+01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100904 1 Pt pz 11 2.984581 1 Pt py 9 2.351620 1 Pt pz 8 -2.263405 1 Pt py 44 2.014866 1 Pt fyyz 46 2.014873 1 Pt fzzz 39 2.001250 1 Pt fxxz 43 -1.939290 1 Pt fyyy 45 -1.939282 1 Pt fyzz 38 -1.926178 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932342D+01 MO Center= 1.7D-05, 5.4D-03, 5.2D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100873 1 Pt py 12 2.984551 1 Pt pz 8 -2.351622 1 Pt py 9 -2.263407 1 Pt pz 43 -2.014934 1 Pt fyyy 45 -2.014925 1 Pt fyzz 38 -2.001277 1 Pt fxxy 44 -1.939339 1 Pt fyyz 46 -1.939349 1 Pt fzzz 39 -1.926204 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027084D+01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121154 1 Pt px 13 3.338160 1 Pt px 7 -3.274284 1 Pt px 40 -3.156792 1 Pt fxyy 42 -3.156793 1 Pt fxzz 37 -3.048956 1 Pt fxxx 16 -0.443018 1 Pt px 59 -0.345161 2 S s 96 0.345160 3 S s 52 0.236780 2 S s Vector 117 Occ=0.000000D+00 E= 7.954153D+01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390858 1 Pt s 2 -9.888142 1 Pt s 19 -9.581374 1 Pt dxx 22 -9.593673 1 Pt dyy 24 -9.593673 1 Pt dzz 3 -9.030087 1 Pt s 1 4.699743 1 Pt s 5 -1.058487 1 Pt s 6 -0.705694 1 Pt s 31 0.329823 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942238D+02 MO Center= 6.0D-05, 1.9D-02, 1.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378214 2 S s 85 1.378240 3 S s 49 -1.226915 2 S s 86 -1.226938 3 S s 47 -1.098511 2 S s 84 -1.098532 3 S s 51 0.832381 2 S s 88 0.832397 3 S s 5 0.612437 1 Pt s 50 0.610474 2 S s Vector 119 Occ=0.000000D+00 E= 1.942410D+02 MO Center= -2.6D-05, 1.9D-02, 1.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378393 2 S s 85 -1.378367 3 S s 49 -1.227789 2 S s 86 1.227766 3 S s 47 -1.098564 2 S s 84 1.098544 3 S s 51 0.827512 2 S s 88 -0.827497 3 S s 50 0.607845 2 S s 87 -0.607834 3 S s Vector 120 Occ=0.000000D+00 E= 2.981048D+02 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.693022 1 Pt s 2 -4.558474 1 Pt s 19 -3.884722 1 Pt dxx 22 -3.888939 1 Pt dyy 24 -3.888939 1 Pt dzz 3 -3.531491 1 Pt s 1 3.417784 1 Pt s 5 -0.514873 1 Pt s 6 -0.286117 1 Pt s 28 0.152739 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913773D+01 MO Center= 2.1D+00, 1.9D-02, 1.9D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.640851 3 S s 84 0.402596 3 S s 48 -0.131287 2 S s 47 -0.082478 2 S s Vector 2 Occ=1.000000D+00 E=-8.913773D+01 MO Center= -2.1D+00, 1.9D-02, 1.9D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.640851 2 S s 47 0.402596 2 S s 85 0.131288 3 S s 84 0.082478 3 S s Vector 3 Occ=1.000000D+00 E=-8.218221D+00 MO Center= 4.2D-01, 1.9D-02, 1.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.454364 3 S s 86 0.400417 3 S s 50 -0.378137 2 S s 49 -0.333250 2 S s 85 -0.246375 3 S s 48 0.205048 2 S s 84 -0.091929 3 S s 47 0.076509 2 S s Vector 4 Occ=1.000000D+00 E=-8.218219D+00 MO Center= -4.2D-01, 1.9D-02, 1.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.454431 2 S s 49 0.400426 2 S s 87 0.378217 3 S s 86 0.333259 3 S s 48 -0.246376 2 S s 85 -0.205049 3 S s 47 -0.091929 2 S s 84 -0.076509 3 S s Vector 5 Occ=1.000000D+00 E=-6.175697D+00 MO Center= 7.9D-02, 1.9D-02, 1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.508624 3 S px 56 0.491544 2 S px 90 -0.271989 3 S px 53 0.262858 2 S px 100 -0.043181 3 S px 63 0.041753 2 S px Vector 6 Occ=1.000000D+00 E=-6.175688D+00 MO Center= -7.9D-02, 1.9D-02, 1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.508737 2 S px 93 0.491661 3 S px 53 0.271979 2 S px 90 0.262848 3 S px 63 0.042531 2 S px 100 0.041081 3 S px Vector 7 Occ=1.000000D+00 E=-6.174182D+00 MO Center= 8.7D-01, 1.9D-02, 1.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.422022 3 S py 95 0.408613 3 S pz 57 -0.283971 2 S py 58 -0.274984 2 S pz 91 0.225035 3 S py 92 0.217884 3 S pz 54 -0.151423 2 S py 55 -0.146630 2 S pz 101 0.035153 3 S py 102 0.034036 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174181D+00 MO Center= 8.2D-01, 1.9D-02, 1.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.418723 3 S pz 94 0.405459 3 S py 58 0.288858 2 S pz 57 -0.279655 2 S py 92 -0.223276 3 S pz 91 0.216203 3 S py 55 0.154028 2 S pz 54 -0.149121 2 S py 102 -0.034878 3 S pz 101 0.033773 3 S py Vector 9 Occ=1.000000D+00 E=-6.174181D+00 MO Center= -8.7D-01, 1.9D-02, 1.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.421980 2 S py 58 0.408664 2 S pz 94 0.283937 3 S py 95 0.275030 3 S pz 54 0.225010 2 S py 55 0.217909 2 S pz 91 0.151401 3 S py 92 0.146652 3 S pz 64 0.035130 2 S py 65 0.034021 2 S pz Vector 10 Occ=1.000000D+00 E=-6.174181D+00 MO Center= -8.2D-01, 1.9D-02, 1.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.418681 2 S pz 57 0.405511 2 S py 95 -0.288824 3 S pz 94 0.279702 3 S py 55 -0.223251 2 S pz 54 0.216228 2 S py 92 -0.154007 3 S pz 91 0.149143 3 S py 65 -0.034855 2 S pz 64 0.033758 2 S py Vector 11 Occ=1.000000D+00 E=-4.217640D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031012 1 Pt s 2 -0.899749 1 Pt s 1 0.304430 1 Pt s 4 0.304876 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466333D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355300 1 Pt py 12 0.341929 1 Pt pz 8 0.330613 1 Pt py 9 0.318171 1 Pt pz 14 0.083668 1 Pt py 15 0.080520 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466303D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355300 1 Pt pz 11 -0.341929 1 Pt py 9 0.330614 1 Pt pz 8 -0.318172 1 Pt py 15 0.083671 1 Pt pz 14 -0.080523 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.441834D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489058 1 Pt px 7 0.457654 1 Pt px 13 0.124061 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986482D-01 MO Center= 3.8D-05, 1.7D-02, 1.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460437 2 S s 88 0.460443 3 S s 50 -0.238272 2 S s 87 -0.238274 3 S s 52 0.210912 2 S s 89 0.210914 3 S s 49 -0.152675 2 S s 86 -0.152677 3 S s 3 -0.148566 1 Pt s 25 0.125770 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.752072D-01 MO Center= -3.9D-06, 1.9D-02, 1.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492884 2 S s 88 -0.492879 3 S s 50 -0.253422 2 S s 87 0.253420 3 S s 52 0.216709 2 S s 89 -0.216706 3 S s 49 -0.162527 2 S s 86 0.162526 3 S s 10 0.082788 1 Pt px 48 0.074629 2 S s Vector 17 Occ=1.000000D+00 E=-6.176876D-01 MO Center= 2.1D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415646 1 Pt dxx 25 0.294992 1 Pt dxx 66 0.276539 2 S px 103 -0.276540 3 S px 22 -0.216914 1 Pt dyy 24 -0.216908 1 Pt dzz 51 -0.170560 2 S s 88 -0.170560 3 S s 3 -0.158047 1 Pt s 63 0.143095 2 S px Vector 18 Occ=1.000000D+00 E=-5.750667D-01 MO Center= 2.1D-05, 5.8D-03, 5.6D-03, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228109 1 Pt dyz 29 0.591900 1 Pt dyz 35 0.174502 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.652725D-01 MO Center= 1.1D-05, 8.7D-03, 8.3D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.756098 1 Pt dxy 21 0.727636 1 Pt dxz 26 0.400089 1 Pt dxy 27 0.385029 1 Pt dxz 32 0.142448 1 Pt dxy 33 0.137086 1 Pt dxz 67 -0.105972 2 S py 104 0.105971 3 S py 68 -0.101983 2 S pz 105 0.101982 3 S pz Vector 20 Occ=1.000000D+00 E=-5.652408D-01 MO Center= 1.9D-05, 7.3D-03, 7.1D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756215 1 Pt dxz 20 0.727748 1 Pt dxy 27 -0.400153 1 Pt dxz 26 0.385090 1 Pt dxy 33 -0.142481 1 Pt dxz 32 0.137117 1 Pt dxy 68 0.106092 2 S pz 105 -0.106092 3 S pz 67 -0.102098 2 S py 104 0.102099 3 S py Vector 21 Occ=1.000000D+00 E=-5.457940D-01 MO Center= 1.6D-05, 6.0D-03, 5.8D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606449 1 Pt dyy 24 -0.606449 1 Pt dzz 28 0.298252 1 Pt dyy 30 -0.298252 1 Pt dzz 34 0.097868 1 Pt dyy 36 -0.097868 1 Pt dzz 23 -0.046527 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.105908D-01 MO Center= 2.3D-05, 1.6D-02, 1.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.428591 2 S px 103 0.428592 3 S px 63 0.208134 2 S px 100 0.208135 3 S px 69 0.182077 2 S px 106 0.182077 3 S px 10 0.170432 1 Pt px 56 -0.142420 2 S px 93 -0.142421 3 S px 16 -0.135428 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.040778D-01 MO Center= 8.0D-06, 1.1D-02, 1.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459199 1 Pt s 5 -0.460911 1 Pt s 19 0.455283 1 Pt dxx 2 -0.262483 1 Pt s 22 -0.207147 1 Pt dyy 24 -0.207162 1 Pt dzz 25 0.187245 1 Pt dxx 6 -0.181745 1 Pt s 28 -0.158111 1 Pt dyy 30 -0.158117 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103263D-01 MO Center= 2.9D-05, 1.4D-02, 1.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291274 2 S py 104 0.291275 3 S py 68 0.280737 2 S pz 105 0.280739 3 S pz 70 0.172694 2 S py 107 0.172695 3 S py 71 0.166447 2 S pz 108 0.166448 3 S pz 64 0.139567 2 S py 101 0.139568 3 S py Vector 25 Occ=0.000000D+00 E=-4.103256D-01 MO Center= 2.6D-05, 1.7D-02, 1.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291307 2 S pz 105 -0.291309 3 S pz 67 0.280770 2 S py 104 0.280771 3 S py 71 -0.172752 2 S pz 108 -0.172753 3 S pz 70 0.166503 2 S py 107 0.166504 3 S py 65 -0.139577 2 S pz 102 -0.139577 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672405D-01 MO Center= 5.8D-06, 1.7D-02, 1.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413887 1 Pt dxy 21 0.398074 1 Pt dxz 67 0.287411 2 S py 104 -0.287409 3 S py 68 0.276430 2 S pz 105 -0.276429 3 S pz 26 0.192960 1 Pt dxy 27 0.185588 1 Pt dxz 70 0.185205 2 S py 107 -0.185204 3 S py Vector 27 Occ=0.000000D+00 E=-3.672368D-01 MO Center= 7.8D-06, 1.7D-02, 1.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413882 1 Pt dxz 20 0.398069 1 Pt dxy 68 -0.287458 2 S pz 105 0.287456 3 S pz 67 0.276475 2 S py 104 -0.276474 3 S py 27 -0.192951 1 Pt dxz 26 0.185579 1 Pt dxy 71 -0.185234 2 S pz 108 0.185233 3 S pz Vector 28 Occ=0.000000D+00 E=-2.082505D-01 MO Center= 1.7D-05, -1.1D-02, -1.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.348847 1 Pt s 5 0.746930 1 Pt s 19 0.356315 1 Pt dxx 69 -0.354481 2 S px 106 0.354480 3 S px 66 -0.313461 2 S px 103 0.313461 3 S px 3 -0.310134 1 Pt s 52 -0.301462 2 S s 89 -0.301462 3 S s Vector 29 Occ=0.000000D+00 E=-1.751900D-01 MO Center= 1.7D-05, 5.5D-03, 5.3D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.764991 1 Pt pz 17 0.736163 1 Pt py 15 -0.240840 1 Pt pz 14 0.231764 1 Pt py 12 0.200771 1 Pt pz 11 -0.193205 1 Pt py 71 0.161907 2 S pz 108 0.161907 3 S pz 70 -0.155806 2 S py 107 -0.155805 3 S py Vector 30 Occ=0.000000D+00 E=-1.751653D-01 MO Center= 1.8D-05, 3.2D-02, 3.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.764755 1 Pt py 18 0.735936 1 Pt pz 14 0.240679 1 Pt py 15 0.231609 1 Pt pz 11 -0.200647 1 Pt py 12 -0.193086 1 Pt pz 70 -0.161861 2 S py 107 -0.161861 3 S py 71 -0.155761 2 S pz 108 -0.155761 3 S pz Vector 31 Occ=0.000000D+00 E=-1.142671D-01 MO Center= 3.1D-05, 7.4D-03, 7.1D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.480417 2 S s 96 -1.480427 3 S s 16 0.477916 1 Pt px 52 -0.375800 2 S s 89 0.375802 3 S s 69 0.312430 2 S px 106 0.312433 3 S px 51 -0.243811 2 S s 88 0.243811 3 S s 50 0.093704 2 S s Vector 32 Occ=0.000000D+00 E=-1.062095D-01 MO Center= 4.3D-06, 1.5D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.447961 2 S s 96 1.447953 3 S s 4 -0.770368 1 Pt s 31 -0.760102 1 Pt dxx 34 -0.556985 1 Pt dyy 36 -0.556985 1 Pt dzz 69 0.463548 2 S px 106 -0.463546 3 S px 3 0.439988 1 Pt s 28 -0.439804 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.638535D-02 MO Center= 5.6D-05, -4.1D-02, -4.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.858688 2 S py 98 0.858694 3 S py 62 0.830761 2 S pz 99 0.830767 3 S pz 17 -0.589075 1 Pt py 18 -0.569914 1 Pt pz 70 -0.260733 2 S py 107 -0.260736 3 S py 71 -0.252254 2 S pz 108 -0.252257 3 S pz Vector 34 Occ=0.000000D+00 E=-6.636367D-02 MO Center= 3.4D-05, 2.5D-02, 2.5D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.864510 2 S pz 99 -0.864515 3 S pz 61 0.836344 2 S py 98 0.836349 3 S py 18 0.592488 1 Pt pz 17 -0.573187 1 Pt py 71 0.262584 2 S pz 108 0.262585 3 S pz 70 -0.254028 2 S py 107 -0.254029 3 S py Vector 35 Occ=0.000000D+00 E=-6.453172D-02 MO Center= -2.9D-06, 9.7D-02, 9.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.377398 2 S px 97 1.377390 3 S px 6 1.317135 1 Pt s 69 0.447705 2 S px 106 -0.447709 3 S px 59 -0.356326 2 S s 96 -0.356311 3 S s 52 0.293903 2 S s 89 0.293909 3 S s 66 0.152101 2 S px Vector 36 Occ=0.000000D+00 E=-5.557255D-02 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.854290 2 S py 98 -0.854289 3 S py 62 0.825999 2 S pz 99 -0.825998 3 S pz 70 -0.317837 2 S py 107 0.317837 3 S py 71 -0.307313 2 S pz 108 0.307313 3 S pz 67 -0.114795 2 S py 104 0.114795 3 S py Vector 37 Occ=0.000000D+00 E=-5.555521D-02 MO Center= 6.0D-07, 1.9D-02, 1.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.855161 2 S pz 99 0.855155 3 S pz 61 0.826830 2 S py 98 -0.826825 3 S py 71 0.318414 2 S pz 108 -0.318412 3 S pz 70 -0.307863 2 S py 107 0.307861 3 S py 68 0.114924 2 S pz 105 -0.114924 3 S pz Vector 38 Occ=0.000000D+00 E=-4.931534D-02 MO Center= -4.5D-06, 4.1D-02, 3.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.918620 2 S s 96 -1.918616 3 S s 60 1.777370 2 S px 97 1.777363 3 S px 16 1.582242 1 Pt px 78 -0.155571 2 S dxx 115 0.155571 3 S dxx 66 -0.147052 2 S px 103 -0.147051 3 S px 69 0.091519 2 S px Vector 39 Occ=0.000000D+00 E= 3.134220D-02 MO Center= 1.6D-05, -2.1D-02, -2.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.232919 1 Pt px 59 4.675369 2 S s 96 -4.675357 3 S s 69 1.790664 2 S px 106 1.790661 3 S px 52 1.514388 2 S s 89 -1.514384 3 S s 60 0.928403 2 S px 97 0.928398 3 S px 78 -0.214135 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.688177D-02 MO Center= 1.8D-05, 6.6D-03, 6.3D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.836979 1 Pt dyz 29 -0.569228 1 Pt dyz 23 -0.448670 1 Pt dyz 82 0.313953 2 S dyz 119 0.313953 3 S dyz 76 0.074127 2 S dyz 113 0.074127 3 S dyz 34 0.041092 1 Pt dyy 6 -0.039615 1 Pt s 36 -0.029379 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 4.864451D-02 MO Center= 1.7D-05, -9.0D-03, -8.6D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.543373 1 Pt s 59 -6.095665 2 S s 96 -6.095669 3 S s 60 -3.274774 2 S px 97 3.274775 3 S px 4 -3.227156 1 Pt s 34 -2.981851 1 Pt dyy 36 -2.981985 1 Pt dzz 31 -2.686546 1 Pt dxx 25 -1.636961 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.067572D-02 MO Center= 1.8D-05, 6.6D-03, 6.4D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917681 1 Pt dyy 36 -0.917691 1 Pt dzz 28 -0.295234 1 Pt dyy 30 0.295229 1 Pt dzz 22 -0.227299 1 Pt dyy 24 0.227299 1 Pt dzz 81 0.160374 2 S dyy 83 -0.160374 2 S dzz 118 0.160374 3 S dyy 120 -0.160374 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.405742D-02 MO Center= 1.8D-05, 1.1D-02, 1.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.489766 1 Pt dxz 32 1.433523 1 Pt dxy 71 -0.498925 2 S pz 108 0.498925 3 S pz 70 0.480088 2 S py 107 -0.480089 3 S py 27 0.422851 1 Pt dxz 26 -0.406887 1 Pt dxy 21 0.375610 1 Pt dxz 20 -0.361430 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.409800D-02 MO Center= 1.9D-05, 2.6D-02, 2.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.489824 1 Pt dxy 33 1.433579 1 Pt dxz 70 0.498737 2 S py 107 -0.498736 3 S py 71 0.479908 2 S pz 108 -0.479908 3 S pz 26 -0.422665 1 Pt dxy 27 -0.406708 1 Pt dxz 20 -0.375305 1 Pt dxy 21 -0.361136 1 Pt dxz Vector 45 Occ=0.000000D+00 E= 1.231209D-01 MO Center= 3.2D-05, 2.3D-02, 2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.045680 1 Pt s 52 -3.185405 2 S s 89 -3.185411 3 S s 69 -2.801663 2 S px 106 2.801672 3 S px 60 1.878888 2 S px 97 -1.878902 3 S px 31 1.583187 1 Pt dxx 4 -1.337578 1 Pt s 25 -0.874463 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399399D-01 MO Center= 3.1D-06, 1.7D-02, 1.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.251507 2 S px 97 2.251498 3 S px 59 1.865664 2 S s 96 -1.865661 3 S s 69 -1.669551 2 S px 106 -1.669536 3 S px 16 1.267765 1 Pt px 52 -0.926810 2 S s 89 0.926791 3 S s 13 -0.759761 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.531983D-01 MO Center= 2.7D-05, 1.8D-02, 1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.299524 2 S pz 108 -1.299531 3 S pz 70 1.235678 2 S py 107 1.235684 3 S py 62 0.804733 2 S pz 99 0.804738 3 S pz 61 -0.765192 2 S py 98 -0.765196 3 S py 68 0.474888 2 S pz 105 0.474890 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532059D-01 MO Center= 2.7D-05, 4.0D-02, 3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.299092 2 S py 107 1.299099 3 S py 71 1.235257 2 S pz 108 1.235263 3 S pz 61 -0.804808 2 S py 98 -0.804814 3 S py 62 -0.765265 2 S pz 99 -0.765270 3 S pz 67 -0.474682 2 S py 104 -0.474684 3 S py Vector 49 Occ=0.000000D+00 E= 1.733340D-01 MO Center= 2.8D-05, 2.2D-02, 2.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.498415 1 Pt s 4 -4.660293 1 Pt s 31 -3.590602 1 Pt dxx 34 -2.323153 1 Pt dyy 36 -2.323146 1 Pt dzz 6 2.246458 1 Pt s 28 -2.219000 1 Pt dyy 30 -2.219001 1 Pt dzz 25 -2.071935 1 Pt dxx 52 -1.595761 2 S s Vector 50 Occ=0.000000D+00 E= 1.769484D-01 MO Center= 6.9D-06, 2.0D-02, 2.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.475455 2 S pz 108 1.475450 3 S pz 70 1.389934 2 S py 107 -1.389929 3 S py 62 1.129666 2 S pz 99 -1.129662 3 S pz 61 -1.064189 2 S py 98 1.064186 3 S py 68 0.501524 2 S pz 105 -0.501522 3 S pz Vector 51 Occ=0.000000D+00 E= 1.769557D-01 MO Center= 8.5D-06, 2.7D-02, 2.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.475258 2 S py 107 -1.475253 3 S py 71 1.389741 2 S pz 108 -1.389736 3 S pz 61 -1.129452 2 S py 98 1.129445 3 S py 62 -1.063978 2 S pz 99 1.063971 3 S pz 67 -0.501455 2 S py 104 0.501455 3 S py Vector 52 Occ=0.000000D+00 E= 1.982848D-01 MO Center= -8.2D-06, 2.8D-02, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.474920 1 Pt px 59 2.129348 2 S s 96 -2.129346 3 S s 69 1.617072 2 S px 106 1.617062 3 S px 52 -1.120913 2 S s 89 1.120875 3 S s 78 0.665129 2 S dxx 115 -0.665122 3 S dxx 13 -0.522040 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018231D-01 MO Center= 3.8D-06, 1.9D-02, 1.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.092736 2 S dyz 119 -1.092716 3 S dyz 76 0.239149 2 S dyz 113 -0.239145 3 S dyz 41 -0.157025 1 Pt fxyz Vector 54 Occ=0.000000D+00 E= 2.019497D-01 MO Center= 7.5D-06, 1.9D-02, 1.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.546385 2 S dyy 83 -0.546386 2 S dzz 118 -0.546377 3 S dyy 120 0.546377 3 S dzz 75 0.119613 2 S dyy 77 -0.119613 2 S dzz 112 -0.119611 3 S dyy 114 0.119611 3 S dzz 40 -0.076819 1 Pt fxyy 42 0.076819 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.024341D-01 MO Center= 5.5D-05, 9.2D-03, 8.9D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.782300 1 Pt py 18 0.753123 1 Pt pz 79 -0.701055 2 S dxy 116 0.701043 3 S dxy 80 -0.674908 2 S dxz 117 0.674897 3 S dxz 14 -0.619899 1 Pt py 15 -0.596779 1 Pt pz 6 0.269583 1 Pt s 11 0.238572 1 Pt py Vector 56 Occ=0.000000D+00 E= 2.024571D-01 MO Center= 3.7D-05, 1.4D-02, 1.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.782182 1 Pt pz 17 0.753009 1 Pt py 80 0.701928 2 S dxz 117 -0.701918 3 S dxz 79 -0.675749 2 S dxy 116 0.675739 3 S dxy 15 0.620499 1 Pt pz 14 -0.597356 1 Pt py 12 -0.238786 1 Pt pz 11 0.229880 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.437857D-01 MO Center= 5.7D-06, 2.1D-02, 2.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.060812 2 S dyz 119 1.060806 3 S dyz 35 -0.899001 1 Pt dyz 76 0.239314 2 S dyz 113 0.239313 3 S dyz 29 0.221772 1 Pt dyz 23 0.155995 1 Pt dyz Vector 58 Occ=0.000000D+00 E= 2.443723D-01 MO Center= 5.9D-06, 2.1D-02, 2.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.529388 2 S dyy 83 -0.529388 2 S dzz 118 0.529386 3 S dyy 120 -0.529386 3 S dzz 34 -0.457215 1 Pt dyy 36 0.457214 1 Pt dzz 75 0.119456 2 S dyy 77 -0.119456 2 S dzz 112 0.119456 3 S dyy 114 -0.119456 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.511829D-01 MO Center= 4.8D-05, -7.7D-03, -7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.669579 1 Pt s 5 8.886224 1 Pt s 4 -7.965210 1 Pt s 34 -6.171051 1 Pt dyy 36 -6.171069 1 Pt dzz 59 -5.459062 2 S s 96 -5.458901 3 S s 31 -4.886459 1 Pt dxx 25 -3.822326 1 Pt dxx 52 3.746911 2 S s Vector 60 Occ=0.000000D+00 E= 3.586276D-01 MO Center= -2.0D-05, -1.9D-02, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.885370 1 Pt px 52 7.801272 2 S s 89 -7.801027 3 S s 59 3.577985 2 S s 96 -3.578353 3 S s 69 2.746358 2 S px 106 2.746296 3 S px 51 -2.078180 2 S s 88 2.078105 3 S s 81 -1.338596 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.711535D-01 MO Center= 1.8D-05, 8.2D-03, 7.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.954937 1 Pt pz 14 1.881043 1 Pt py 12 0.818182 1 Pt pz 11 -0.787255 1 Pt py 18 0.689533 1 Pt pz 17 -0.663469 1 Pt py 39 0.477161 1 Pt fxxz 62 -0.475841 2 S pz 99 -0.475841 3 S pz 38 -0.459125 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.713007D-01 MO Center= 2.0D-05, -4.0D-03, -3.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.290292 1 Pt s 14 -1.945375 1 Pt py 15 -1.871840 1 Pt pz 5 1.017438 1 Pt s 4 -0.863797 1 Pt s 11 0.814114 1 Pt py 12 0.783340 1 Pt pz 17 0.688607 1 Pt py 18 0.662578 1 Pt pz 34 -0.653585 1 Pt dyy Vector 63 Occ=0.000000D+00 E= 4.263730D-01 MO Center= 1.5D-05, 1.1D-02, 1.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.067047 1 Pt dxz 32 1.989046 1 Pt dxy 71 -0.914528 2 S pz 108 0.914528 3 S pz 70 0.880019 2 S py 107 -0.880018 3 S py 80 -0.842147 2 S dxz 117 -0.842146 3 S dxz 79 0.810369 2 S dxy 116 0.810368 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.264970D-01 MO Center= 1.6D-05, 2.9D-02, 2.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.068198 1 Pt dxy 33 1.990154 1 Pt dxz 70 0.913123 2 S py 107 -0.913122 3 S py 71 0.878666 2 S pz 108 -0.878664 3 S pz 79 0.841540 2 S dxy 116 0.841538 3 S dxy 80 0.809784 2 S dxz 117 0.809783 3 S dxz Vector 65 Occ=0.000000D+00 E= 4.425292D-01 MO Center= 1.8D-05, 2.0D-02, 1.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.642072 1 Pt s 4 -3.725994 1 Pt s 31 -3.511664 1 Pt dxx 6 2.955998 1 Pt s 28 -1.706303 1 Pt dyy 30 -1.706302 1 Pt dzz 34 -1.370249 1 Pt dyy 36 -1.370256 1 Pt dzz 25 -1.228945 1 Pt dxx 69 -0.548473 2 S px Vector 66 Occ=0.000000D+00 E= 5.562143D-01 MO Center= 2.0D-05, 5.6D-03, 5.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.022483 2 S s 89 -9.022480 3 S s 31 8.433288 1 Pt dxx 6 -3.756394 1 Pt s 5 3.575836 1 Pt s 69 -3.283401 2 S px 106 3.283401 3 S px 60 1.651421 2 S px 97 -1.651423 3 S px 51 1.625419 2 S s Vector 67 Occ=0.000000D+00 E= 7.257136D-01 MO Center= 1.6D-05, 8.5D-03, 8.2D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500652 1 Pt px 52 3.234786 2 S s 89 -3.234781 3 S s 69 1.618436 2 S px 106 1.618434 3 S px 10 -1.325439 1 Pt px 16 1.300650 1 Pt px 51 -1.076856 2 S s 88 1.076855 3 S s 37 -0.841861 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.270998D-01 MO Center= 1.7D-05, 4.8D-03, 4.6D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.287870 1 Pt s 4 -23.629515 1 Pt s 6 15.053960 1 Pt s 25 -12.434858 1 Pt dxx 28 -12.064129 1 Pt dyy 30 -12.064129 1 Pt dzz 31 -9.542081 1 Pt dxx 34 -8.460445 1 Pt dyy 36 -8.460446 1 Pt dzz 3 4.601409 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.088129D+00 MO Center= 1.7D-05, 5.9D-03, 5.7D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892703 1 Pt dyz 23 -1.889270 1 Pt dyz 35 -1.391914 1 Pt dyz 28 0.055923 1 Pt dyy 30 -0.055041 1 Pt dzz 82 0.039802 2 S dyz 119 0.039802 3 S dyz 22 -0.036305 1 Pt dyy 24 0.036167 1 Pt dzz 36 0.026953 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104831D+00 MO Center= 1.7D-05, 6.0D-03, 5.8D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443225 1 Pt dyy 30 -1.443224 1 Pt dzz 22 -0.948752 1 Pt dyy 24 0.948752 1 Pt dzz 34 -0.690537 1 Pt dyy 36 0.690538 1 Pt dzz 29 -0.110723 1 Pt dyz 23 0.072788 1 Pt dyz 35 0.052978 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140852D+00 MO Center= 2.7D-05, -4.6D-03, -4.4D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.533655 2 S s 89 -5.533686 3 S s 16 3.497821 1 Pt px 81 -1.759191 2 S dyy 83 -1.759193 2 S dzz 118 1.759201 3 S dyy 120 1.759203 3 S dzz 78 -1.595410 2 S dxx 115 1.595418 3 S dxx 69 1.223533 2 S px Vector 72 Occ=0.000000D+00 E= 1.147907D+00 MO Center= 1.9D-05, 9.3D-03, 8.9D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.145215 1 Pt dxz 26 2.064493 1 Pt dxy 21 1.349511 1 Pt dxz 33 1.319443 1 Pt dxz 20 -1.298730 1 Pt dxy 32 -1.269794 1 Pt dxy 68 0.212550 2 S pz 105 -0.212551 3 S pz 65 -0.205647 2 S pz 102 0.205649 3 S pz Vector 73 Occ=0.000000D+00 E= 1.148036D+00 MO Center= 9.8D-06, 3.2D-02, 3.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.128198 1 Pt dxy 27 2.048116 1 Pt dxz 20 -1.338139 1 Pt dxy 32 -1.311743 1 Pt dxy 21 -1.287786 1 Pt dxz 33 -1.262384 1 Pt dxz 52 -0.668700 2 S s 89 0.668670 3 S s 16 -0.495996 1 Pt px 67 -0.211659 2 S py Vector 74 Occ=0.000000D+00 E= 1.160705D+00 MO Center= 2.2D-05, 6.8D-03, 6.5D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.773757 1 Pt fyyz 45 1.602596 1 Pt fyzz 38 -0.631013 1 Pt fxxy 39 -0.607557 1 Pt fxxz 46 -0.386442 1 Pt fzzz 43 -0.321481 1 Pt fyyy 64 0.130441 2 S py 67 -0.130633 2 S py 101 0.130449 3 S py 104 -0.130642 3 S py Vector 75 Occ=0.000000D+00 E= 1.160718D+00 MO Center= 1.5D-05, 5.2D-03, 5.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.774166 1 Pt fyzz 44 -1.602919 1 Pt fyyz 39 0.629795 1 Pt fxxz 38 -0.606384 1 Pt fxxy 43 -0.386951 1 Pt fyyy 46 0.321976 1 Pt fzzz 65 -0.130314 2 S pz 68 0.130483 2 S pz 102 -0.130313 3 S pz 105 0.130481 3 S pz Vector 76 Occ=0.000000D+00 E= 1.165983D+00 MO Center= 1.1D-05, -1.3D-03, -1.2D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.852441 1 Pt fxyz 76 0.108464 2 S dyz 113 -0.108459 3 S dyz 42 -0.075079 1 Pt fxzz 40 0.072704 1 Pt fxyy 26 -0.068531 1 Pt dxy 27 -0.065952 1 Pt dxz 32 0.049729 1 Pt dxy 33 0.047858 1 Pt dxz 20 0.041658 1 Pt dxy Vector 77 Occ=0.000000D+00 E= 1.176127D+00 MO Center= 1.7D-05, 1.6D-02, 1.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.452185 1 Pt fxxy 39 1.397779 1 Pt fxxz 46 -0.546033 1 Pt fzzz 43 -0.532028 1 Pt fyyy 44 0.407167 1 Pt fyyz 5 -0.320289 1 Pt s 45 0.317242 1 Pt fyzz 67 0.313523 2 S py 104 0.313524 3 S py 64 -0.311781 2 S py Vector 78 Occ=0.000000D+00 E= 1.176135D+00 MO Center= 1.6D-05, 8.1D-03, 7.8D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.453529 1 Pt fxxz 38 1.399071 1 Pt fxxy 43 -0.545937 1 Pt fyyy 46 0.532005 1 Pt fzzz 45 0.405204 1 Pt fyzz 44 -0.315431 1 Pt fyyz 68 -0.313942 2 S pz 105 -0.313942 3 S pz 65 0.312245 2 S pz 102 0.312245 3 S pz Vector 79 Occ=0.000000D+00 E= 1.182993D+00 MO Center= 1.7D-05, 1.8D-03, 1.7D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.926501 1 Pt fxyy 42 -1.926501 1 Pt fxzz 41 -0.147804 1 Pt fxyz 75 0.055556 2 S dyy 77 -0.055556 2 S dzz 112 -0.055556 3 S dyy 114 0.055556 3 S dzz 27 0.039144 1 Pt dxz 26 -0.037672 1 Pt dxy 33 -0.031392 1 Pt dxz Vector 80 Occ=0.000000D+00 E= 1.227707D+00 MO Center= 1.6D-05, 4.0D-04, 3.8D-04, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.400374 1 Pt s 5 10.808186 1 Pt s 4 -7.843834 1 Pt s 52 6.563194 2 S s 89 6.563190 3 S s 25 -4.476878 1 Pt dxx 34 -4.026072 1 Pt dyy 36 -4.026080 1 Pt dzz 31 -3.809363 1 Pt dxx 28 -3.353773 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.333977D+00 MO Center= 1.8D-05, 1.9D-02, 1.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.905141 2 S s 89 -5.905144 3 S s 16 2.116251 1 Pt px 78 -2.000771 2 S dxx 115 2.000772 3 S dxx 81 -1.970121 2 S dyy 83 -1.970120 2 S dzz 118 1.970121 3 S dyy 120 1.970120 3 S dzz 50 -0.810576 2 S s Vector 82 Occ=0.000000D+00 E= 1.464798D+00 MO Center= 5.3D-05, 1.9D-02, 1.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993809 2 S pz 105 0.993825 3 S pz 67 0.955367 2 S py 104 -0.955382 3 S py 65 0.891562 2 S pz 102 -0.891576 3 S pz 64 -0.857075 2 S py 101 0.857088 3 S py 71 0.822030 2 S pz 108 -0.822041 3 S pz Vector 83 Occ=0.000000D+00 E= 1.464814D+00 MO Center= 5.8D-05, 1.8D-02, 1.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993747 2 S py 104 -0.993765 3 S py 68 0.955307 2 S pz 105 -0.955324 3 S pz 64 -0.891495 2 S py 101 0.891511 3 S py 65 -0.857010 2 S pz 102 0.857026 3 S pz 70 -0.821960 2 S py 107 0.821972 3 S py Vector 84 Occ=0.000000D+00 E= 1.478398D+00 MO Center= -2.5D-05, 2.1D-02, 2.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.942479 2 S py 104 0.942460 3 S py 68 0.907827 2 S pz 105 0.907808 3 S pz 64 -0.845113 2 S py 101 -0.845096 3 S py 65 -0.814040 2 S pz 102 -0.814023 3 S pz 38 -0.725940 1 Pt fxxy 39 -0.699250 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478425D+00 MO Center= -1.9D-05, 1.8D-02, 1.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942418 2 S pz 105 -0.942401 3 S pz 67 0.907767 2 S py 104 0.907751 3 S py 65 0.845065 2 S pz 102 0.845051 3 S pz 64 -0.813994 2 S py 101 -0.813980 3 S py 39 0.726263 1 Pt fxxz 38 -0.699559 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.532596D+00 MO Center= 1.6D-05, 7.0D-03, 6.8D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.750784 1 Pt s 4 -11.560147 1 Pt s 6 8.093223 1 Pt s 31 -8.125085 1 Pt dxx 52 6.948611 2 S s 89 6.948603 3 S s 28 -6.447119 1 Pt dyy 30 -6.447120 1 Pt dzz 25 -3.937007 1 Pt dxx 34 -3.711318 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743131D+00 MO Center= 2.2D-05, 1.5D-02, 1.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.099642 2 S s 89 -3.099650 3 S s 16 1.506144 1 Pt px 69 1.415313 2 S px 106 1.415317 3 S px 66 -1.289045 2 S px 103 -1.289049 3 S px 81 -1.063844 2 S dyy 83 -1.063846 2 S dzz 118 1.063847 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825232D+00 MO Center= 1.2D-05, 1.7D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.711611 1 Pt s 4 -5.476425 1 Pt s 28 -3.715676 1 Pt dyy 30 -3.715684 1 Pt dzz 6 3.168802 1 Pt s 34 -1.941612 1 Pt dyy 36 -1.941611 1 Pt dzz 31 -1.804103 1 Pt dxx 25 -1.737276 1 Pt dxx 52 1.603280 2 S s Vector 89 Occ=0.000000D+00 E= 1.870942D+00 MO Center= 6.7D-05, 1.9D-02, 1.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.351555 2 S dyz 113 -1.351584 3 S dyz 82 -0.838867 2 S dyz 119 0.838886 3 S dyz 41 -0.357392 1 Pt fxyz 77 -0.025996 2 S dzz 114 0.025997 3 S dzz 75 0.025866 2 S dyy 112 -0.025867 3 S dyy Vector 90 Occ=0.000000D+00 E= 1.871113D+00 MO Center= 6.8D-05, 1.9D-02, 1.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675664 2 S dyy 77 -0.675664 2 S dzz 112 -0.675679 3 S dyy 114 0.675679 3 S dzz 81 -0.419453 2 S dyy 83 0.419453 2 S dzz 118 0.419463 3 S dyy 120 -0.419463 3 S dzz 40 -0.182732 1 Pt fxyy 42 0.182732 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883599D+00 MO Center= -3.3D-05, 1.9D-02, 1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356911 2 S dyz 113 1.356882 3 S dyz 82 -0.864427 2 S dyz 119 -0.864409 3 S dyz 35 0.234041 1 Pt dyz 29 -0.110234 1 Pt dyz 23 0.034911 1 Pt dyz 75 0.026091 2 S dyy 77 -0.026016 2 S dzz 112 0.026090 3 S dyy Vector 92 Occ=0.000000D+00 E= 1.883650D+00 MO Center= -3.4D-05, 1.9D-02, 1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678450 2 S dyy 77 -0.678450 2 S dzz 112 0.678435 3 S dyy 114 -0.678435 3 S dzz 81 -0.432235 2 S dyy 83 0.432235 2 S dzz 118 -0.432225 3 S dyy 120 0.432225 3 S dzz 34 0.117144 1 Pt dyy 36 -0.117145 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959751D+00 MO Center= 2.6D-05, 1.8D-02, 1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940567 2 S dxz 111 0.940571 3 S dxz 73 0.905128 2 S dxy 110 -0.905132 3 S dxy 39 -0.806483 1 Pt fxxz 38 0.776096 1 Pt fxxy 80 0.668156 2 S dxz 117 -0.668160 3 S dxz 79 -0.642982 2 S dxy 116 0.642985 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.959873D+00 MO Center= 2.6D-05, 1.8D-02, 1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.940284 2 S dxy 110 -0.940288 3 S dxy 74 0.904856 2 S dxz 111 -0.904860 3 S dxz 38 0.805795 1 Pt fxxy 39 0.775434 1 Pt fxxz 79 -0.668141 2 S dxy 116 0.668144 3 S dxy 80 -0.642967 2 S dxz 117 0.642970 3 S dxz Vector 95 Occ=0.000000D+00 E= 2.025667D+00 MO Center= 8.6D-06, 1.9D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991712 2 S dxz 111 -0.991708 3 S dxz 73 0.954654 2 S dxy 110 0.954651 3 S dxy 80 0.825047 2 S dxz 117 0.825045 3 S dxz 79 -0.794217 2 S dxy 116 -0.794215 3 S dxy 33 0.617960 1 Pt dxz 32 -0.594868 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025688D+00 MO Center= 7.6D-06, 1.8D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.991629 2 S dxy 110 0.991625 3 S dxy 74 0.954575 2 S dxz 111 0.954571 3 S dxz 79 -0.825013 2 S dxy 116 -0.825010 3 S dxy 80 -0.794184 2 S dxz 117 -0.794181 3 S dxz 32 -0.618393 1 Pt dxy 33 -0.595285 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173682D+00 MO Center= 1.7D-05, 5.9D-03, 5.7D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.274977 1 Pt pz 14 3.157760 1 Pt py 46 1.970239 1 Pt fzzz 44 1.956052 1 Pt fyyz 43 -1.900289 1 Pt fyyy 45 -1.884338 1 Pt fyzz 39 1.775249 1 Pt fxxz 38 -1.711711 1 Pt fxxy 12 0.665937 1 Pt pz 11 -0.642102 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.173691D+00 MO Center= 1.7D-05, 4.4D-03, 4.2D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.274692 1 Pt py 15 3.157486 1 Pt pz 43 -1.970030 1 Pt fyyy 45 -1.955783 1 Pt fyzz 46 -1.900091 1 Pt fzzz 44 -1.884071 1 Pt fyyz 38 -1.775417 1 Pt fxxy 39 -1.711871 1 Pt fxxz 11 -0.665869 1 Pt py 12 -0.642037 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.224228D+00 MO Center= 1.9D-05, 1.7D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.981231 1 Pt px 52 1.470913 2 S s 89 -1.470917 3 S s 13 1.349059 1 Pt px 59 1.059233 2 S s 96 -1.059233 3 S s 51 -0.740038 2 S s 88 0.740039 3 S s 78 0.734370 2 S dxx 115 -0.734371 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.367392D+00 MO Center= 1.5D-05, 1.2D-02, 1.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.781967 1 Pt s 4 -4.348863 1 Pt s 28 -3.453786 1 Pt dyy 30 -3.453792 1 Pt dzz 52 -2.550143 2 S s 89 -2.550140 3 S s 66 -1.687622 2 S px 103 1.687620 3 S px 6 1.628196 1 Pt s 25 -1.500368 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508770D+00 MO Center= 1.9D-05, 6.3D-03, 6.0D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.156945 1 Pt px 40 -3.991163 1 Pt fxyy 42 -3.991174 1 Pt fxzz 37 -2.963220 1 Pt fxxx 10 -1.808770 1 Pt px 16 -0.782311 1 Pt px 66 0.671787 2 S px 103 0.671789 3 S px 78 0.638464 2 S dxx 115 -0.638466 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.541248D+00 MO Center= 1.5D-05, 9.0D-03, 8.7D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.602062 1 Pt s 25 -6.328154 1 Pt dxx 28 -5.482042 1 Pt dyy 30 -5.482039 1 Pt dzz 3 -4.490823 1 Pt s 31 -3.376331 1 Pt dxx 6 2.228089 1 Pt s 34 -2.158401 1 Pt dyy 36 -2.158401 1 Pt dzz 52 1.339348 2 S s Vector 103 Occ=0.000000D+00 E= 3.604984D+00 MO Center= 5.5D-05, 1.9D-02, 1.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.959010 1 Pt s 6 5.916814 1 Pt s 51 5.537220 2 S s 88 5.537309 3 S s 52 5.257769 2 S s 89 5.257863 3 S s 4 -4.477288 1 Pt s 28 -2.720522 1 Pt dyy 30 -2.720523 1 Pt dzz 31 -2.581039 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619377D+00 MO Center= -2.1D-05, 1.8D-02, 1.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.714196 2 S s 89 -5.714110 3 S s 51 5.417072 2 S s 88 -5.416981 3 S s 81 -2.587099 2 S dyy 83 -2.587097 2 S dzz 118 2.587059 3 S dyy 120 2.587057 3 S dzz 78 -2.488576 2 S dxx 115 2.488535 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198993D+01 MO Center= 5.6D-05, 1.9D-02, 1.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649759 2 S s 88 3.649821 3 S s 5 2.669379 1 Pt s 6 2.472766 1 Pt s 52 2.407448 2 S s 89 2.407491 3 S s 49 -2.251159 2 S s 86 -2.251197 3 S s 4 -1.864207 1 Pt s 72 -1.687892 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200759D+01 MO Center= -2.2D-05, 1.9D-02, 1.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629831 2 S s 88 -3.629769 3 S s 52 2.581001 2 S s 89 -2.580960 3 S s 49 -2.252272 2 S s 86 2.252234 3 S s 72 -1.708245 2 S dxx 75 -1.700711 2 S dyy 77 -1.700712 2 S dzz 109 1.708216 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313670D+01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.031730 1 Pt s 3 -13.984842 1 Pt s 19 -11.334409 1 Pt dxx 22 -11.375485 1 Pt dyy 24 -11.375485 1 Pt dzz 2 -6.333250 1 Pt s 1 2.405419 1 Pt s 5 1.788152 1 Pt s 25 -0.840712 1 Pt dxx 6 -0.810303 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701114D+01 MO Center= 9.0D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700857 2 S pz 95 -0.700879 3 S pz 57 0.673412 2 S py 94 0.673433 3 S py 55 0.617703 2 S pz 92 0.617723 3 S pz 54 -0.593515 2 S py 91 -0.593534 3 S py 65 0.479921 2 S pz 102 0.479936 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701114D+01 MO Center= 9.5D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700810 2 S py 94 0.700833 3 S py 58 0.673367 2 S pz 95 0.673390 3 S pz 54 -0.617662 2 S py 91 -0.617682 3 S py 55 -0.593475 2 S pz 92 -0.593495 3 S pz 64 -0.479889 2 S py 101 -0.479906 3 S py Vector 110 Occ=0.000000D+00 E= 1.702053D+01 MO Center= -5.6D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701119 2 S pz 95 0.701097 3 S pz 57 0.674277 2 S py 94 -0.674256 3 S py 55 0.617518 2 S pz 92 -0.617499 3 S pz 54 -0.593877 2 S py 91 0.593858 3 S py 65 0.482036 2 S pz 102 -0.482021 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702054D+01 MO Center= -6.1D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701108 2 S py 94 -0.701085 3 S py 58 0.674267 2 S pz 95 -0.674244 3 S pz 54 -0.617508 2 S py 91 0.617487 3 S py 55 -0.593867 2 S pz 92 0.593847 3 S pz 64 -0.482031 2 S py 101 0.482015 3 S py Vector 112 Occ=0.000000D+00 E= 1.715207D+01 MO Center= 2.1D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984349 2 S px 93 0.984350 3 S px 53 -0.857941 2 S px 90 -0.857943 3 S px 63 -0.721586 2 S px 100 -0.721587 3 S px 66 0.504562 2 S px 103 0.504563 3 S px 13 0.395151 1 Pt px 69 -0.274791 2 S px Vector 113 Occ=0.000000D+00 E= 1.736405D+01 MO Center= 1.3D-05, 1.9D-02, 1.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001677 2 S px 93 1.001676 3 S px 31 0.913783 1 Pt dxx 52 -0.877173 2 S s 89 -0.877173 3 S s 53 0.859849 2 S px 90 -0.859848 3 S px 63 0.806506 2 S px 100 -0.806505 3 S px 66 -0.771495 2 S px Vector 114 Occ=0.000000D+00 E= 4.935453D+01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100897 1 Pt pz 11 2.984478 1 Pt py 9 2.351607 1 Pt pz 8 -2.263320 1 Pt py 44 2.015155 1 Pt fyyz 46 2.015120 1 Pt fzzz 39 2.001439 1 Pt fxxz 43 -1.939464 1 Pt fyyy 45 -1.939503 1 Pt fyzz 38 -1.926298 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935476D+01 MO Center= 1.7D-05, 5.4D-03, 5.2D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100865 1 Pt py 12 2.984448 1 Pt pz 8 -2.351609 1 Pt py 9 -2.263322 1 Pt pz 43 -2.015181 1 Pt fyyy 45 -2.015214 1 Pt fyzz 38 -2.001465 1 Pt fxxy 44 -1.939560 1 Pt fyyz 46 -1.939523 1 Pt fzzz 39 -1.926323 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027000D+01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121140 1 Pt px 13 3.338157 1 Pt px 7 -3.274296 1 Pt px 40 -3.156779 1 Pt fxyy 42 -3.156780 1 Pt fxzz 37 -3.048923 1 Pt fxxx 16 -0.443011 1 Pt px 59 -0.345168 2 S s 96 0.345168 3 S s 52 0.236822 2 S s Vector 117 Occ=0.000000D+00 E= 7.955829D+01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390041 1 Pt s 2 -9.888205 1 Pt s 19 -9.581132 1 Pt dxx 22 -9.593414 1 Pt dyy 24 -9.593414 1 Pt dzz 3 -9.029727 1 Pt s 1 4.699929 1 Pt s 5 -1.058591 1 Pt s 6 -0.705793 1 Pt s 31 0.329852 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942347D+02 MO Center= 6.1D-05, 1.9D-02, 1.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378226 2 S s 85 1.378252 3 S s 49 -1.226929 2 S s 86 -1.226952 3 S s 47 -1.098504 2 S s 84 -1.098524 3 S s 51 0.832439 2 S s 88 0.832454 3 S s 5 0.612436 1 Pt s 50 0.610491 2 S s Vector 119 Occ=0.000000D+00 E= 1.942519D+02 MO Center= -2.6D-05, 1.9D-02, 1.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378405 2 S s 85 -1.378379 3 S s 49 -1.227802 2 S s 86 1.227779 3 S s 47 -1.098557 2 S s 84 1.098536 3 S s 51 0.827568 2 S s 88 -0.827553 3 S s 50 0.607863 2 S s 87 -0.607851 3 S s Vector 120 Occ=0.000000D+00 E= 2.982060D+02 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.690135 1 Pt s 2 -4.557555 1 Pt s 19 -3.883847 1 Pt dxx 22 -3.888054 1 Pt dyy 24 -3.888054 1 Pt dzz 3 -3.530659 1 Pt s 1 3.417344 1 Pt s 5 -0.514770 1 Pt s 6 -0.286059 1 Pt s 28 0.152708 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 10 7 9 5 6 overlap 1.000 1.000 1.000 1.000 0.999 0.999 0.999 0.999 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.930 0.930 0.992 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.992 0.999 0.999 0.928 0.928 0.994 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.995 0.997 0.997 0.996 0.996 0.996 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.997 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.997 0.997 0.980 0.982 0.971 0.969 0.963 0.983 0.999 0.998 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.996 0.998 0.997 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.997 0.999 0.998 0.967 0.967 1.000 1.000 0.962 0.968 0.993 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) center of mass -------------- x = 0.00003224 y = 0.01655516 z = 0.01593180 moments of inertia (a.u.) ------------------ 0.064108601191 0.000164093781 0.000157915029 0.000164093781 1229.721885015897 -0.032030705467 0.000157915029 -0.032030705467 1229.724344360480 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000035 -0.000837 -0.000743 0.001615 1 0 1 0 0.022674 -0.719562 -0.602179 1.344415 1 0 0 1 0.021821 -0.692468 -0.579504 1.293793 2 2 0 0 -18.676653 -353.861936 -280.197361 615.382644 2 1 1 0 0.000025 0.000054 0.000010 -0.000039 2 1 0 1 0.000024 0.000052 0.000009 -0.000037 2 0 2 0 -32.670709 -19.129159 -13.585662 0.044112 2 0 1 1 0.001127 -0.022385 -0.018939 0.042451 2 0 0 2 -32.670795 -19.127440 -13.584208 0.040853 Line search: step= 1.00 grad=-2.0D-06 hess= 3.4D-07 energy= -915.433007 mode=accept new step= 1.00 predicted energy= -915.433007 -------- Step 9 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pt 78.0000 0.00001704 0.00532450 0.00512401 2 S 16.0000 -2.32057491 0.01923759 0.01851322 3 S 16.0000 2.32060916 0.01923697 0.01851262 Atomic Mass ----------- Pt 194.964800 S 31.972070 Effective nuclear repulsion energy (a.u.) 598.3453198104 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0035476098 1.9481259529 1.8747716453 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 188.6 Time prior to 1st pass: 188.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4330068662 -1.08D+03 1.66D-06 6.67D-09 189.7 2.95D-06 9.73D-09 d= 0,ls=0.0,diis 2 -915.4330068658 3.67D-10 1.11D-06 2.64D-08 190.6 1.75D-06 2.79D-08 Total DFT energy = -915.433006865849 One electron energy = -1616.089940213000 Coulomb energy = 602.861606718351 Exchange-Corr. energy = -62.737083818750 Nuclear repulsion energy = 160.532410447550 Numeric. integr. density = 48.999999989087 Total iterative time = 2.1s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914955D+01 MO Center= 2.1D+00, 1.9D-02, 1.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.635593 3 S s 84 0.399231 3 S s 48 -0.154785 2 S s 47 -0.097225 2 S s Vector 2 Occ=1.000000D+00 E=-8.914955D+01 MO Center= -2.1D+00, 1.9D-02, 1.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.635593 2 S s 47 0.399231 2 S s 85 0.154786 3 S s 84 0.097225 3 S s Vector 3 Occ=1.000000D+00 E=-8.228899D+00 MO Center= 4.4D-01, 1.9D-02, 1.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.454195 3 S s 86 0.402921 3 S s 50 -0.375008 2 S s 49 -0.332683 2 S s 85 -0.247327 3 S s 48 0.204214 2 S s 84 -0.092271 3 S s 47 0.076187 2 S s Vector 4 Occ=1.000000D+00 E=-8.228898D+00 MO Center= -4.4D-01, 1.9D-02, 1.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.454256 2 S s 49 0.402928 2 S s 87 0.375083 3 S s 86 0.332692 3 S s 48 -0.247328 2 S s 85 -0.204215 3 S s 47 -0.092271 2 S s 84 -0.076187 3 S s Vector 5 Occ=1.000000D+00 E=-6.195915D+00 MO Center= 8.4D-01, 1.9D-02, 1.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.420398 3 S pz 94 0.404187 3 S py 58 0.288021 2 S pz 57 -0.276915 2 S py 92 -0.225134 3 S pz 91 0.216453 3 S py 55 0.154243 2 S pz 54 -0.148296 2 S py 102 -0.035325 3 S pz 101 0.033963 3 S py Vector 6 Occ=1.000000D+00 E=-6.195914D+00 MO Center= -8.4D-01, 1.9D-02, 1.9D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.420397 2 S pz 57 0.404195 2 S py 95 -0.288026 3 S pz 94 0.276920 3 S py 55 -0.225132 2 S pz 54 0.216455 2 S py 92 -0.154243 3 S pz 91 0.148295 3 S py 65 -0.035308 2 S pz 64 0.033947 2 S py Vector 7 Occ=1.000000D+00 E=-6.195914D+00 MO Center= 8.7D-01, 1.9D-02, 1.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.422571 3 S py 95 0.406273 3 S pz 57 -0.284738 2 S py 58 -0.273762 2 S pz 91 0.226298 3 S py 92 0.217570 3 S pz 54 -0.152485 2 S py 55 -0.146607 2 S pz 101 0.035507 3 S py 102 0.034138 3 S pz Vector 8 Occ=1.000000D+00 E=-6.195913D+00 MO Center= -8.7D-01, 1.9D-02, 1.9D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.422569 2 S py 58 0.406281 2 S pz 94 0.284743 3 S py 95 0.273766 3 S pz 54 0.226295 2 S py 55 0.217572 2 S pz 91 0.152485 3 S py 92 0.146607 3 S pz 64 0.035490 2 S py 65 0.034122 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182347D+00 MO Center= 6.9D-02, 1.9D-02, 1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.507265 3 S px 56 0.492377 2 S px 90 -0.271619 3 S px 53 0.263649 2 S px 100 -0.043122 3 S px 63 0.041875 2 S px Vector 10 Occ=1.000000D+00 E=-6.182339D+00 MO Center= -6.9D-02, 1.9D-02, 1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.507373 2 S px 93 0.492488 3 S px 53 0.271609 2 S px 90 0.263639 3 S px 63 0.042500 2 S px 100 0.041235 3 S px Vector 11 Occ=1.000000D+00 E=-4.200969D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032321 1 Pt s 2 -0.902033 1 Pt s 4 0.308761 1 Pt s 1 0.305196 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451035D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489613 1 Pt px 7 0.457788 1 Pt px 13 0.122870 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.430716D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355329 1 Pt py 12 0.341954 1 Pt pz 8 0.331131 1 Pt py 9 0.318667 1 Pt pz 14 0.086139 1 Pt py 15 0.082897 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430702D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355328 1 Pt pz 11 -0.341954 1 Pt py 9 0.331130 1 Pt pz 8 -0.318667 1 Pt py 15 0.086140 1 Pt pz 14 -0.082898 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767930D-01 MO Center= 4.4D-05, 1.8D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509728 2 S s 88 0.509735 3 S s 50 -0.256900 2 S s 87 -0.256904 3 S s 52 0.200003 2 S s 89 0.200005 3 S s 49 -0.156137 2 S s 86 -0.156139 3 S s 3 -0.119858 1 Pt s 25 0.091762 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.614113D-01 MO Center= -9.6D-06, 1.9D-02, 1.8D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530313 2 S s 88 -0.530307 3 S s 50 -0.265786 2 S s 87 0.265783 3 S s 52 0.198504 2 S s 89 -0.198501 3 S s 49 -0.161686 2 S s 86 0.161684 3 S s 48 0.075076 2 S s 85 -0.075076 3 S s Vector 17 Occ=1.000000D+00 E=-6.365441D-01 MO Center= 2.1D-05, 1.4D-02, 1.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.366805 1 Pt dxx 66 0.308630 2 S px 103 -0.308632 3 S px 25 0.243793 1 Pt dxx 3 -0.223535 1 Pt s 22 -0.197712 1 Pt dyy 24 -0.197713 1 Pt dzz 63 0.153553 2 S px 100 -0.153554 3 S px 51 -0.147464 2 S s Vector 18 Occ=1.000000D+00 E=-6.035129D-01 MO Center= 1.8D-05, 1.1D-02, 1.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.566999 1 Pt dxy 21 0.545685 1 Pt dxz 26 0.296007 1 Pt dxy 27 0.284880 1 Pt dxz 67 -0.220595 2 S py 104 0.220596 3 S py 68 -0.212303 2 S pz 105 0.212304 3 S pz 64 -0.106634 2 S py 101 0.106634 3 S py Vector 19 Occ=1.000000D+00 E=-6.034990D-01 MO Center= 2.2D-05, 1.2D-02, 1.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.566936 1 Pt dxz 20 0.545625 1 Pt dxy 27 -0.295987 1 Pt dxz 26 0.284861 1 Pt dxy 68 0.220711 2 S pz 105 -0.220712 3 S pz 67 -0.212414 2 S py 104 0.212415 3 S py 65 0.106690 2 S pz 102 -0.106690 3 S pz Vector 20 Occ=1.000000D+00 E=-5.576550D-01 MO Center= 9.5D-06, 2.1D-02, 2.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.325632 2 S pz 105 -0.325631 3 S pz 67 0.313372 2 S py 104 0.313371 3 S py 65 -0.156965 2 S pz 102 -0.156965 3 S pz 64 0.151056 2 S py 101 0.151055 3 S py 71 -0.127471 2 S pz 108 -0.127471 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576474D-01 MO Center= 1.9D-05, 2.0D-02, 2.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325700 2 S py 104 0.325701 3 S py 68 0.313438 2 S pz 105 0.313438 3 S pz 64 0.157001 2 S py 101 0.157001 3 S py 65 0.151090 2 S pz 102 0.151091 3 S pz 70 0.127487 2 S py 107 0.127487 3 S py Vector 22 Occ=1.000000D+00 E=-5.411977D-01 MO Center= 2.4D-05, 2.5D-03, 2.4D-03, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.605556 1 Pt dyy 24 -0.605556 1 Pt dzz 28 0.297417 1 Pt dyy 30 -0.297416 1 Pt dzz 34 0.099936 1 Pt dyy 36 -0.099936 1 Pt dzz 23 -0.046459 1 Pt dyz Vector 23 Occ=1.000000D+00 E=-5.371836D-01 MO Center= 1.7D-05, 2.1D-02, 2.0D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.444372 2 S px 103 0.444371 3 S px 63 0.209235 2 S px 100 0.209234 3 S px 69 0.165416 2 S px 106 0.165416 3 S px 16 -0.157223 1 Pt px 10 0.149663 1 Pt px 56 -0.144517 2 S px 93 -0.144517 3 S px Vector 24 Occ=1.000000D+00 E=-4.933185D-01 MO Center= 1.2D-05, 1.3D-02, 1.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.655140 1 Pt dxz 20 0.630604 1 Pt dxy 27 -0.322623 1 Pt dxz 26 0.310540 1 Pt dxy 68 -0.249510 2 S pz 105 0.249509 3 S pz 67 0.240165 2 S py 104 -0.240164 3 S py 65 -0.122559 2 S pz 102 0.122558 3 S pz Vector 25 Occ=1.000000D+00 E=-4.933067D-01 MO Center= 1.1D-05, 9.2D-03, 8.9D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.655063 1 Pt dxy 21 0.630530 1 Pt dxz 26 0.322596 1 Pt dxy 27 0.310514 1 Pt dxz 67 0.249353 2 S py 104 -0.249350 3 S py 68 0.240014 2 S pz 105 -0.240012 3 S pz 64 0.122484 2 S py 101 -0.122483 3 S py Vector 26 Occ=1.000000D+00 E=-4.883158D-01 MO Center= 1.6D-05, 5.7D-03, 5.4D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500438 1 Pt s 19 -0.501503 1 Pt dxx 3 -0.392746 1 Pt s 25 -0.248599 1 Pt dxx 22 0.235288 1 Pt dyy 24 0.235299 1 Pt dzz 2 0.230627 1 Pt s 6 0.200894 1 Pt s 28 0.138486 1 Pt dyy 30 0.138491 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.153417D-01 MO Center= 1.9D-05, 4.7D-03, 4.5D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170573 1 Pt dyz 29 0.599519 1 Pt dyz 35 0.265438 1 Pt dyz 82 0.026695 2 S dyz 119 0.026695 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.243770D-01 MO Center= 1.7D-05, -5.6D-03, -5.4D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.136006 1 Pt s 5 0.700539 1 Pt s 3 -0.355058 1 Pt s 19 0.335888 1 Pt dxx 69 -0.333623 2 S px 106 0.333623 3 S px 66 -0.315051 2 S px 103 0.315051 3 S px 52 -0.239466 2 S s 89 -0.239466 3 S s Vector 29 Occ=0.000000D+00 E=-1.803572D-01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743286 1 Pt pz 17 0.715180 1 Pt py 15 -0.231961 1 Pt pz 14 0.223190 1 Pt py 12 0.198310 1 Pt pz 11 -0.190811 1 Pt py 80 -0.117987 2 S dxz 117 0.117988 3 S dxz 71 0.113574 2 S pz 79 0.113526 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.803341D-01 MO Center= 1.8D-05, 2.6D-02, 2.5D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.743159 1 Pt py 18 0.715058 1 Pt pz 14 0.231835 1 Pt py 15 0.223069 1 Pt pz 11 -0.198223 1 Pt py 12 -0.190728 1 Pt pz 79 0.117854 2 S dxy 116 -0.117854 3 S dxy 70 -0.113607 2 S py 80 0.113397 2 S dxz Vector 31 Occ=0.000000D+00 E=-1.205786D-01 MO Center= 3.0D-05, 6.6D-03, 6.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.499522 2 S s 96 -1.499531 3 S s 16 0.529258 1 Pt px 69 0.309390 2 S px 106 0.309393 3 S px 51 -0.297881 2 S s 88 0.297882 3 S s 52 -0.265212 2 S s 89 0.265213 3 S s 50 0.099464 2 S s Vector 32 Occ=0.000000D+00 E=-1.116801D-01 MO Center= 4.7D-06, 1.5D-02, 1.5D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.483091 2 S s 96 1.483083 3 S s 31 -0.737967 1 Pt dxx 4 -0.646188 1 Pt s 34 -0.486783 1 Pt dyy 36 -0.486782 1 Pt dzz 69 0.482491 2 S px 106 -0.482489 3 S px 3 0.398677 1 Pt s 6 -0.399586 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.087511D-02 MO Center= 4.4D-05, 2.3D-03, 2.3D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.822192 2 S py 98 0.822197 3 S py 62 0.789736 2 S pz 99 0.789740 3 S pz 17 -0.597938 1 Pt py 18 -0.574335 1 Pt pz 70 -0.201139 2 S py 107 -0.201141 3 S py 71 -0.193199 2 S pz 108 -0.193201 3 S pz Vector 34 Occ=0.000000D+00 E=-7.086585D-02 MO Center= 3.7D-05, 2.5D-02, 2.4D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.823272 2 S pz 99 -0.823277 3 S pz 61 0.790777 2 S py 98 0.790782 3 S py 18 0.598350 1 Pt pz 17 -0.574732 1 Pt py 71 0.201506 2 S pz 108 0.201507 3 S pz 70 -0.193553 2 S py 107 -0.193554 3 S py Vector 35 Occ=0.000000D+00 E=-6.437899D-02 MO Center= 6.8D-06, 5.3D-02, 5.1D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.422265 1 Pt s 60 -1.386620 2 S px 97 1.386620 3 S px 59 -0.440231 2 S s 96 -0.440230 3 S s 69 0.403897 2 S px 106 -0.403898 3 S px 52 0.318646 2 S s 89 0.318648 3 S s 66 0.152898 2 S px Vector 36 Occ=0.000000D+00 E=-6.235924D-02 MO Center= 2.0D-05, 2.6D-02, 2.5D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.793437 2 S py 98 -0.793436 3 S py 62 0.762012 2 S pz 99 -0.762011 3 S pz 70 -0.226839 2 S py 107 0.226839 3 S py 71 -0.217855 2 S pz 108 0.217855 3 S pz 67 -0.114287 2 S py 104 0.114287 3 S py Vector 37 Occ=0.000000D+00 E=-6.235377D-02 MO Center= -2.7D-06, 1.9D-02, 1.9D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.793579 2 S pz 99 0.793573 3 S pz 61 0.762148 2 S py 98 -0.762143 3 S py 71 0.226987 2 S pz 108 -0.226985 3 S pz 70 -0.217997 2 S py 107 0.217996 3 S py 68 0.114318 2 S pz 105 -0.114318 3 S pz Vector 38 Occ=0.000000D+00 E=-5.352575D-02 MO Center= -3.3D-06, 3.4D-02, 3.3D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983967 2 S s 96 -1.983962 3 S s 16 1.823028 1 Pt px 60 1.739921 2 S px 97 1.739913 3 S px 52 0.225358 2 S s 89 -0.225361 3 S s 78 -0.204489 2 S dxx 115 0.204489 3 S dxx 69 0.190227 2 S px Vector 39 Occ=0.000000D+00 E= 2.366137D-02 MO Center= 1.6D-05, -2.4D-02, -2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.671621 1 Pt px 59 4.238847 2 S s 96 -4.238844 3 S s 69 1.727228 2 S px 106 1.727225 3 S px 52 1.415448 2 S s 89 -1.415443 3 S s 60 0.670015 2 S px 97 0.670015 3 S px 78 -0.256381 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.092638D-02 MO Center= 1.9D-05, 9.3D-03, 9.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.790820 1 Pt dyy 36 -0.790819 1 Pt dzz 81 0.274577 2 S dyy 83 -0.274577 2 S dzz 118 0.274578 3 S dyy 120 -0.274578 3 S dzz 28 -0.262920 1 Pt dyy 30 0.262922 1 Pt dzz 22 -0.206227 1 Pt dyy 24 0.206227 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.745596D-02 MO Center= 1.9D-05, 9.7D-03, 9.3D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543409 1 Pt dyz 82 0.575571 2 S dyz 119 0.575572 3 S dyz 29 -0.557446 1 Pt dyz 23 -0.437670 1 Pt dyz 76 0.137076 2 S dyz 113 0.137076 3 S dyz 34 0.030954 1 Pt dyy 36 -0.028250 1 Pt dzz Vector 42 Occ=0.000000D+00 E= 4.691483D-02 MO Center= 1.4D-05, -1.3D-02, -1.3D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.421941 1 Pt s 59 -5.954512 2 S s 96 -5.954492 3 S s 4 -3.387590 1 Pt s 60 -3.190217 2 S px 97 3.190213 3 S px 34 -3.050054 1 Pt dyy 36 -3.050081 1 Pt dzz 31 -2.703723 1 Pt dxx 25 -1.722617 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.885870D-02 MO Center= 1.9D-05, 1.2D-02, 1.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347206 1 Pt dxz 32 1.296524 1 Pt dxy 71 -0.478145 2 S pz 108 0.478145 3 S pz 70 0.460157 2 S py 107 -0.460158 3 S py 27 0.397098 1 Pt dxz 80 0.392371 2 S dxz 117 0.392372 3 S dxz 26 -0.382159 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.891885D-02 MO Center= 2.1D-05, 2.7D-02, 2.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.346999 1 Pt dxy 33 1.296325 1 Pt dxz 70 0.477723 2 S py 107 -0.477723 3 S py 71 0.459751 2 S pz 108 -0.459751 3 S pz 26 -0.396808 1 Pt dxy 79 -0.392098 2 S dxy 116 -0.392099 3 S dxy 27 -0.381880 1 Pt dxz Vector 45 Occ=0.000000D+00 E= 1.137187D-01 MO Center= 2.0D-05, 2.0D-02, 1.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.543430 2 S dyy 83 -0.543430 2 S dzz 118 -0.543431 3 S dyy 120 0.543431 3 S dzz 75 0.124845 2 S dyy 77 -0.124845 2 S dzz 112 -0.124845 3 S dyy 114 0.124845 3 S dzz 40 -0.064564 1 Pt fxyy 42 0.064564 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.137857D-01 MO Center= 1.9D-05, 2.0D-02, 1.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.086935 2 S dyz 119 -1.086936 3 S dyz 76 0.249723 2 S dyz 113 -0.249723 3 S dyz 41 -0.124860 1 Pt fxyz Vector 47 Occ=0.000000D+00 E= 1.142069D-01 MO Center= 3.2D-05, 1.8D-02, 1.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.389447 1 Pt s 52 -3.282787 2 S s 89 -3.282794 3 S s 69 -2.620237 2 S px 106 2.620244 3 S px 60 1.991522 2 S px 97 -1.991539 3 S px 6 -1.529874 1 Pt s 4 -1.460142 1 Pt s 31 1.434442 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271335D-01 MO Center= 1.9D-06, 1.5D-02, 1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.680426 2 S s 96 -2.680421 3 S s 16 2.427546 1 Pt px 60 2.328059 2 S px 97 2.328047 3 S px 69 -1.162859 2 S px 106 -1.162843 3 S px 52 -0.816408 2 S s 89 0.816385 3 S s 13 -0.775591 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.315000D-01 MO Center= 2.4D-05, 1.9D-02, 1.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.270347 2 S pz 108 -1.270351 3 S pz 70 1.221459 2 S py 107 1.221464 3 S py 62 0.866581 2 S pz 99 0.866585 3 S pz 61 -0.833232 2 S py 98 -0.833235 3 S py 68 0.424107 2 S pz 105 0.424108 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315029D-01 MO Center= 2.4D-05, 4.7D-02, 4.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.269542 2 S py 107 1.269547 3 S py 71 1.220685 2 S pz 108 1.220689 3 S pz 61 -0.866493 2 S py 98 -0.866496 3 S py 62 -0.833147 2 S pz 99 -0.833150 3 S pz 67 -0.423780 2 S py 104 -0.423782 3 S py Vector 51 Occ=0.000000D+00 E= 1.572209D-01 MO Center= 1.0D-05, 1.9D-02, 1.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.457188 2 S pz 108 1.457184 3 S pz 70 1.403711 2 S py 107 -1.403708 3 S py 62 1.150403 2 S pz 99 -1.150400 3 S pz 61 -1.108185 2 S py 98 1.108182 3 S py 68 0.459021 2 S pz 105 -0.459020 3 S pz Vector 52 Occ=0.000000D+00 E= 1.572310D-01 MO Center= 4.1D-06, 2.7D-02, 2.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.456975 2 S py 107 -1.456968 3 S py 71 1.403507 2 S pz 108 -1.403501 3 S pz 61 -1.150122 2 S py 98 1.150121 3 S py 62 -1.107915 2 S pz 99 1.107914 3 S pz 67 -0.458941 2 S py 104 0.458938 3 S py Vector 53 Occ=0.000000D+00 E= 1.653871D-01 MO Center= 5.3D-05, 3.4D-02, 3.3D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.632326 1 Pt s 4 -4.062478 1 Pt s 31 -3.317589 1 Pt dxx 28 -1.943265 1 Pt dyy 30 -1.943099 1 Pt dzz 34 -1.909547 1 Pt dyy 36 -1.910073 1 Pt dzz 25 -1.767362 1 Pt dxx 69 1.752445 2 S px 106 -1.752470 3 S px Vector 54 Occ=0.000000D+00 E= 1.694529D-01 MO Center= 1.7D-05, -2.2D-02, -2.1D-02, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.768470 1 Pt pz 17 0.739533 1 Pt py 80 0.681196 2 S dxz 117 -0.681196 3 S dxz 79 -0.655545 2 S dxy 116 0.655545 3 S dxy 15 0.460977 1 Pt pz 14 -0.443619 1 Pt py 71 0.388251 2 S pz 108 0.388246 3 S pz Vector 55 Occ=0.000000D+00 E= 1.696343D-01 MO Center= 1.1D-06, -2.4D-02, -2.3D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.338019 1 Pt s 4 -0.837923 1 Pt s 17 0.753185 1 Pt py 18 0.724824 1 Pt pz 79 -0.670546 2 S dxy 116 0.670547 3 S dxy 80 -0.645296 2 S dxz 117 0.645298 3 S dxz 31 -0.591345 1 Pt dxx 14 -0.452573 1 Pt py Vector 56 Occ=0.000000D+00 E= 1.757727D-01 MO Center= 1.2D-05, 5.4D-02, 5.2D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.647968 1 Pt dyy 36 -0.647970 1 Pt dzz 81 -0.472299 2 S dyy 83 0.472300 2 S dzz 118 -0.472298 3 S dyy 120 0.472298 3 S dzz 28 -0.179284 1 Pt dyy 30 0.179282 1 Pt dzz 22 -0.125376 1 Pt dyy 24 0.125376 1 Pt dzz Vector 57 Occ=0.000000D+00 E= 1.784976D-01 MO Center= 1.2D-05, 4.3D-02, 4.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.349320 1 Pt dyz 82 -0.932959 2 S dyz 119 -0.932956 3 S dyz 29 -0.399342 1 Pt dyz 23 -0.272317 1 Pt dyz 76 -0.220722 2 S dyz 113 -0.220721 3 S dyz 17 0.070645 1 Pt py 18 0.067989 1 Pt pz 79 -0.065718 2 S dxy Vector 58 Occ=0.000000D+00 E= 1.828438D-01 MO Center= 4.9D-06, 3.1D-02, 3.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.502265 1 Pt px 59 1.997421 2 S s 96 -1.997412 3 S s 69 1.952844 2 S px 106 1.952834 3 S px 52 -0.879694 2 S s 89 0.879693 3 S s 78 0.558544 2 S dxx 115 -0.558542 3 S dxx 66 -0.531801 2 S px Vector 59 Occ=0.000000D+00 E= 3.476649D-01 MO Center= 7.4D-05, -2.6D-02, -2.5D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.989565 1 Pt px 52 7.774892 2 S s 89 -7.775191 3 S s 59 3.621862 2 S s 96 -3.621414 3 S s 69 2.818927 2 S px 106 2.819013 3 S px 51 -2.088435 2 S s 88 2.088531 3 S s 81 -1.312209 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.496557D-01 MO Center= -4.0D-05, -7.2D-03, -7.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.888106 1 Pt s 5 9.212253 1 Pt s 4 -8.204830 1 Pt s 34 -6.285455 1 Pt dyy 36 -6.285463 1 Pt dzz 59 -5.455669 2 S s 96 -5.455985 3 S s 31 -5.077222 1 Pt dxx 25 -3.934007 1 Pt dxx 52 3.718245 2 S s Vector 61 Occ=0.000000D+00 E= 3.763240D-01 MO Center= 1.8D-05, 7.5D-03, 7.2D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.020013 1 Pt pz 14 1.944178 1 Pt py 12 0.843143 1 Pt pz 11 -0.811490 1 Pt py 18 0.733521 1 Pt pz 17 -0.705983 1 Pt py 62 -0.473521 2 S pz 99 -0.473522 3 S pz 39 0.461093 1 Pt fxxz 61 0.455744 2 S py Vector 62 Occ=0.000000D+00 E= 3.764044D-01 MO Center= 1.4D-05, -1.2D-02, -1.1D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.012975 1 Pt py 15 1.937405 1 Pt pz 6 -1.826344 1 Pt s 5 -0.930264 1 Pt s 11 -0.840180 1 Pt py 12 -0.808639 1 Pt pz 4 0.736257 1 Pt s 17 -0.733228 1 Pt py 18 -0.705701 1 Pt pz 34 0.533887 1 Pt dyy Vector 63 Occ=0.000000D+00 E= 4.014931D-01 MO Center= 1.6D-05, 9.5D-03, 9.2D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.153721 1 Pt dxz 32 2.072717 1 Pt dxy 71 -0.946772 2 S pz 108 0.946771 3 S pz 70 0.911163 2 S py 107 -0.911162 3 S py 80 -0.813059 2 S dxz 117 -0.813059 3 S dxz 79 0.782479 2 S dxy 116 0.782479 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.016638D-01 MO Center= 1.8D-05, 3.5D-02, 3.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.154298 1 Pt dxy 33 2.073273 1 Pt dxz 70 0.944619 2 S py 107 -0.944618 3 S py 71 0.909091 2 S pz 108 -0.909090 3 S pz 79 0.812055 2 S dxy 116 0.812054 3 S dxy 80 0.781513 2 S dxz 117 0.781512 3 S dxz Vector 65 Occ=0.000000D+00 E= 4.202878D-01 MO Center= 1.7D-05, 2.8D-02, 2.7D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.951618 1 Pt s 4 -3.777155 1 Pt s 6 3.037085 1 Pt s 31 -2.963909 1 Pt dxx 28 -1.714611 1 Pt dyy 30 -1.714610 1 Pt dzz 34 -1.447756 1 Pt dyy 36 -1.447763 1 Pt dzz 25 -1.269792 1 Pt dxx 69 -0.815023 2 S px Vector 66 Occ=0.000000D+00 E= 5.448469D-01 MO Center= 1.9D-05, 3.1D-03, 3.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.953413 2 S s 89 -8.953410 3 S s 31 8.650692 1 Pt dxx 6 -3.801143 1 Pt s 69 -3.262056 2 S px 106 3.262055 3 S px 5 3.038333 1 Pt s 60 1.634441 2 S px 97 -1.634442 3 S px 51 1.589352 2 S s Vector 67 Occ=0.000000D+00 E= 7.122985D-01 MO Center= 1.6D-05, 8.1D-03, 7.8D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.544228 1 Pt px 52 3.076896 2 S s 89 -3.076892 3 S s 69 1.580805 2 S px 106 1.580804 3 S px 10 -1.348768 1 Pt px 16 1.160409 1 Pt px 51 -1.042578 2 S s 88 1.042577 3 S s 37 -0.833227 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.241174D-01 MO Center= 1.7D-05, 5.0D-03, 4.8D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.845308 1 Pt s 4 -23.262305 1 Pt s 6 14.531364 1 Pt s 25 -12.281984 1 Pt dxx 28 -11.906438 1 Pt dyy 30 -11.906437 1 Pt dzz 31 -9.328735 1 Pt dxx 34 -8.285852 1 Pt dyy 36 -8.285853 1 Pt dzz 3 4.516148 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107408D+00 MO Center= 1.8D-05, 5.4D-03, 5.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442923 1 Pt dyy 30 -1.442922 1 Pt dzz 22 -0.948816 1 Pt dyy 24 0.948816 1 Pt dzz 34 -0.689779 1 Pt dyy 36 0.689779 1 Pt dzz 29 -0.110704 1 Pt dyz 23 0.072795 1 Pt dyz 35 0.052921 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.127019D+00 MO Center= 1.7D-05, 5.4D-03, 5.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873668 1 Pt dyz 23 -1.914718 1 Pt dyz 35 -1.364472 1 Pt dyz 28 0.055915 1 Pt dyy 30 -0.054322 1 Pt dzz 22 -0.036825 1 Pt dyy 24 0.036625 1 Pt dzz 82 0.034380 2 S dyz 119 0.034380 3 S dyz 36 0.026789 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.130345D+00 MO Center= 2.4D-05, 1.2D-03, 1.2D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.986619 2 S s 89 -5.986648 3 S s 16 3.710611 1 Pt px 81 -1.894061 2 S dyy 83 -1.894060 2 S dzz 118 1.894070 3 S dyy 120 1.894070 3 S dzz 78 -1.734280 2 S dxx 115 1.734288 3 S dxx 69 1.295572 2 S px Vector 72 Occ=0.000000D+00 E= 1.143993D+00 MO Center= 1.8D-05, 1.0D-02, 9.6D-03, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.123769 1 Pt dxz 26 2.043857 1 Pt dxy 21 1.333233 1 Pt dxz 33 1.311859 1 Pt dxz 20 -1.283067 1 Pt dxy 32 -1.262497 1 Pt dxy 68 0.254242 2 S pz 105 -0.254243 3 S pz 67 -0.244676 2 S py 104 0.244677 3 S py Vector 73 Occ=0.000000D+00 E= 1.144124D+00 MO Center= 1.5D-05, 2.4D-02, 2.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.116496 1 Pt dxy 27 2.036858 1 Pt dxz 20 -1.328135 1 Pt dxy 32 -1.309605 1 Pt dxy 21 -1.278161 1 Pt dxz 33 -1.260328 1 Pt dxz 52 -0.486704 2 S s 89 0.486591 3 S s 16 -0.376025 1 Pt px 67 -0.253899 2 S py Vector 74 Occ=0.000000D+00 E= 1.165354D+00 MO Center= 1.4D-05, 2.2D-02, 2.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.524733 1 Pt fxxy 39 1.467382 1 Pt fxxz 5 -0.481558 1 Pt s 43 -0.407538 1 Pt fyyy 46 -0.405997 1 Pt fzzz 67 0.403826 2 S py 104 0.403826 3 S py 6 -0.394327 1 Pt s 64 -0.386773 2 S py 68 0.388637 2 S pz Vector 75 Occ=0.000000D+00 E= 1.165380D+00 MO Center= 1.5D-05, 9.3D-03, 8.9D-03, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.525764 1 Pt fxxz 38 1.468374 1 Pt fxxy 43 -0.406461 1 Pt fyyy 46 0.408000 1 Pt fzzz 68 -0.404302 2 S pz 105 -0.404301 3 S pz 65 0.387277 2 S pz 67 0.389095 2 S py 102 0.387277 3 S pz 104 0.389094 3 S py Vector 76 Occ=0.000000D+00 E= 1.173624D+00 MO Center= 1.7D-05, 1.2D-03, 1.2D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.925811 1 Pt fxyy 42 -1.925811 1 Pt fxzz 41 -0.147752 1 Pt fxyz 75 0.058660 2 S dyy 77 -0.058660 2 S dzz 112 -0.058660 3 S dyy 114 0.058660 3 S dzz 27 0.044637 1 Pt dxz 26 -0.042959 1 Pt dxy 33 -0.034754 1 Pt dxz Vector 77 Occ=0.000000D+00 E= 1.192306D+00 MO Center= 1.7D-05, 2.6D-03, 2.5D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.851140 1 Pt fxyz 76 0.120395 2 S dyz 113 -0.120395 3 S dyz 42 -0.074155 1 Pt fxzz 40 0.073578 1 Pt fxyy 26 -0.031155 1 Pt dxy 27 -0.029983 1 Pt dxz 32 0.026186 1 Pt dxy 33 0.025201 1 Pt dxz Vector 78 Occ=0.000000D+00 E= 1.207443D+00 MO Center= 2.5D-05, 1.4D-02, 1.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.767957 1 Pt fyyz 45 1.579869 1 Pt fyzz 5 1.340436 1 Pt s 6 1.282156 1 Pt s 4 -0.947842 1 Pt s 52 0.744666 2 S s 89 0.745036 3 S s 46 -0.548804 1 Pt fzzz 25 -0.522492 1 Pt dxx 43 -0.484526 1 Pt fyyy Vector 79 Occ=0.000000D+00 E= 1.207470D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778265 1 Pt fyzz 44 -1.589284 1 Pt fyyz 43 -0.550178 1 Pt fyyy 46 0.485522 1 Pt fzzz 39 0.257935 1 Pt fxxz 38 -0.248242 1 Pt fxxy 68 0.080707 2 S pz 105 0.080707 3 S pz 67 -0.077674 2 S py 104 -0.077674 3 S py Vector 80 Occ=0.000000D+00 E= 1.210129D+00 MO Center= 7.8D-06, -1.2D-02, -1.1D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.494975 1 Pt s 6 12.082174 1 Pt s 4 -8.820579 1 Pt s 52 6.859197 2 S s 89 6.859156 3 S s 25 -4.924757 1 Pt dxx 34 -4.374757 1 Pt dyy 36 -4.374773 1 Pt dzz 31 -4.327857 1 Pt dxx 28 -3.890682 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320393D+00 MO Center= 1.8D-05, 1.8D-02, 1.8D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712506 2 S s 89 -5.712511 3 S s 16 2.007788 1 Pt px 78 -1.911293 2 S dxx 115 1.911294 3 S dxx 81 -1.898162 2 S dyy 83 -1.898162 2 S dzz 118 1.898163 3 S dyy 120 1.898162 3 S dzz 50 -0.772151 2 S s Vector 82 Occ=0.000000D+00 E= 1.416027D+00 MO Center= 3.7D-05, 1.9D-02, 1.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993208 2 S pz 105 0.993217 3 S pz 67 0.956165 2 S py 104 -0.956174 3 S py 65 0.881034 2 S pz 102 -0.881042 3 S pz 64 -0.848175 2 S py 101 0.848183 3 S py 71 0.842025 2 S pz 108 -0.842031 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416049D+00 MO Center= 3.7D-05, 1.7D-02, 1.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993132 2 S py 104 -0.993141 3 S py 68 0.956092 2 S pz 105 -0.956101 3 S pz 64 -0.880957 2 S py 101 0.880965 3 S py 65 -0.848101 2 S pz 102 0.848109 3 S pz 70 -0.841935 2 S py 107 0.841941 3 S py Vector 84 Occ=0.000000D+00 E= 1.436174D+00 MO Center= -3.2D-06, 1.9D-02, 1.9D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.924078 2 S py 104 -0.924068 3 S py 68 -0.889703 2 S pz 105 -0.889694 3 S pz 38 0.846665 1 Pt fxxy 39 0.815170 1 Pt fxxz 64 0.818137 2 S py 101 0.818128 3 S py 65 0.787703 2 S pz 102 0.787694 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436197D+00 MO Center= -2.6D-06, 1.7D-02, 1.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.923997 2 S pz 105 0.923987 3 S pz 67 -0.889625 2 S py 104 -0.889616 3 S py 39 -0.846948 1 Pt fxxz 38 0.815442 1 Pt fxxy 65 -0.818065 2 S pz 102 -0.818056 3 S pz 64 0.787633 2 S py 101 0.787625 3 S py Vector 86 Occ=0.000000D+00 E= 1.530060D+00 MO Center= 1.6D-05, 8.3D-03, 8.0D-03, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.580335 1 Pt s 4 -11.429382 1 Pt s 31 -8.106164 1 Pt dxx 6 7.886295 1 Pt s 52 6.841380 2 S s 89 6.841373 3 S s 28 -6.393723 1 Pt dyy 30 -6.393724 1 Pt dzz 25 -3.893255 1 Pt dxx 34 -3.642304 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.725008D+00 MO Center= 2.1D-05, 1.5D-02, 1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.003493 2 S s 89 -3.003501 3 S s 16 1.468411 1 Pt px 69 1.415305 2 S px 106 1.415308 3 S px 66 -1.278487 2 S px 103 -1.278490 3 S px 81 -1.024009 2 S dyy 83 -1.024013 2 S dzz 118 1.024012 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807464D+00 MO Center= 1.3D-05, 1.7D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.597037 1 Pt s 4 -5.444772 1 Pt s 28 -3.685374 1 Pt dyy 30 -3.685380 1 Pt dzz 6 3.028203 1 Pt s 34 -1.895836 1 Pt dyy 36 -1.895835 1 Pt dzz 31 -1.805368 1 Pt dxx 25 -1.687861 1 Pt dxx 52 1.529519 2 S s Vector 89 Occ=0.000000D+00 E= 1.817059D+00 MO Center= 5.8D-05, 2.0D-02, 1.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674454 2 S dyy 77 -0.674454 2 S dzz 112 -0.674466 3 S dyy 114 0.674466 3 S dzz 81 -0.423407 2 S dyy 83 0.423407 2 S dzz 118 0.423415 3 S dyy 120 -0.423415 3 S dzz 40 -0.193562 1 Pt fxyy 42 0.193562 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817168D+00 MO Center= 5.8D-05, 1.9D-02, 1.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.348631 2 S dyz 113 -1.348655 3 S dyz 82 -0.846761 2 S dyz 119 0.846777 3 S dyz 41 -0.396673 1 Pt fxyz 77 -0.025927 2 S dzz 114 0.025928 3 S dzz 75 0.025791 2 S dyy 112 -0.025791 3 S dyy Vector 91 Occ=0.000000D+00 E= 1.829724D+00 MO Center= -2.4D-05, 1.9D-02, 1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677474 2 S dyy 77 -0.677474 2 S dzz 112 0.677462 3 S dyy 114 -0.677462 3 S dzz 81 -0.436375 2 S dyy 83 0.436375 2 S dzz 118 -0.436367 3 S dyy 120 0.436367 3 S dzz 34 0.121558 1 Pt dyy 36 -0.121559 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829728D+00 MO Center= -2.4D-05, 1.9D-02, 1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354939 2 S dyz 113 1.354915 3 S dyz 82 -0.872768 2 S dyz 119 -0.872753 3 S dyz 35 0.243727 1 Pt dyz 29 -0.120207 1 Pt dyz 23 0.040348 1 Pt dyz 75 0.025769 2 S dyy 77 -0.025759 2 S dzz 112 0.025769 3 S dyy Vector 93 Occ=0.000000D+00 E= 1.933496D+00 MO Center= 2.5D-05, 1.8D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941824 2 S dxz 111 0.941828 3 S dxz 73 0.906344 2 S dxy 110 -0.906347 3 S dxy 39 -0.782012 1 Pt fxxz 38 0.752552 1 Pt fxxy 80 0.675433 2 S dxz 117 -0.675436 3 S dxz 79 -0.649988 2 S dxy 116 0.649991 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.933620D+00 MO Center= 2.4D-05, 1.8D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.941544 2 S dxy 110 -0.941547 3 S dxy 74 0.906074 2 S dxz 111 -0.906077 3 S dxz 38 0.781343 1 Pt fxxy 39 0.751909 1 Pt fxxz 79 -0.675417 2 S dxy 116 0.675419 3 S dxy 80 -0.649972 2 S dxz 117 0.649975 3 S dxz Vector 95 Occ=0.000000D+00 E= 1.998504D+00 MO Center= 9.7D-06, 1.9D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990851 2 S dxz 111 -0.990848 3 S dxz 73 0.953827 2 S dxy 110 0.953824 3 S dxy 80 0.828880 2 S dxz 117 0.828878 3 S dxz 79 -0.797908 2 S dxy 116 -0.797906 3 S dxy 33 0.628063 1 Pt dxz 32 -0.604595 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998530D+00 MO Center= 9.7D-06, 1.9D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990761 2 S dxy 110 0.990758 3 S dxy 74 0.953740 2 S dxz 111 0.953737 3 S dxz 79 -0.828839 2 S dxy 116 -0.828837 3 S dxy 80 -0.797868 2 S dxz 117 -0.797866 3 S dxz 32 -0.628522 1 Pt dxy 33 -0.605036 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190412D+00 MO Center= 1.7D-05, 5.8D-03, 5.6D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.273582 1 Pt pz 14 3.155282 1 Pt py 44 1.984197 1 Pt fyyz 46 1.969292 1 Pt fzzz 45 -1.914282 1 Pt fyzz 43 -1.897529 1 Pt fyyy 39 1.770406 1 Pt fxxz 38 -1.706428 1 Pt fxxy 12 0.663121 1 Pt pz 11 -0.639157 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190423D+00 MO Center= 1.9D-05, 3.9D-03, 3.8D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.273006 1 Pt py 15 3.154729 1 Pt pz 45 -1.983780 1 Pt fyzz 43 -1.968915 1 Pt fyyy 44 -1.913876 1 Pt fyyz 46 -1.897169 1 Pt fzzz 38 -1.770529 1 Pt fxxy 39 -1.706546 1 Pt fxxz 11 -0.662982 1 Pt py 12 -0.639023 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203844D+00 MO Center= 1.7D-05, 1.7D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926894 1 Pt px 13 1.419736 1 Pt px 52 1.327707 2 S s 89 -1.327710 3 S s 59 1.050684 2 S s 96 -1.050682 3 S s 51 -0.801521 2 S s 78 0.797968 2 S dxx 88 0.801522 3 S s 115 -0.797968 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352481D+00 MO Center= 1.5D-05, 1.2D-02, 1.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.520112 1 Pt s 4 -4.559522 1 Pt s 28 -3.367030 1 Pt dyy 30 -3.367036 1 Pt dzz 52 -2.483427 2 S s 89 -2.483425 3 S s 6 1.733055 1 Pt s 66 -1.728168 2 S px 103 1.728167 3 S px 34 -1.487739 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506757D+00 MO Center= 1.8D-05, 6.2D-03, 6.0D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.130909 1 Pt px 40 -3.986008 1 Pt fxyy 42 -3.986019 1 Pt fxzz 37 -2.960185 1 Pt fxxx 10 -1.799716 1 Pt px 16 -0.815411 1 Pt px 66 0.661585 2 S px 103 0.661586 3 S px 78 0.647098 2 S dxx 115 -0.647100 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547564D+00 MO Center= 1.6D-05, 8.9D-03, 8.6D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.883886 1 Pt s 25 -6.322738 1 Pt dxx 28 -5.564304 1 Pt dyy 30 -5.564302 1 Pt dzz 3 -4.509912 1 Pt s 31 -3.306792 1 Pt dxx 6 2.208395 1 Pt s 34 -2.177718 1 Pt dyy 36 -2.177718 1 Pt dzz 52 1.202152 2 S s Vector 103 Occ=0.000000D+00 E= 3.569705D+00 MO Center= 4.5D-05, 1.9D-02, 1.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.030294 1 Pt s 6 5.963919 1 Pt s 51 5.529862 2 S s 88 5.529928 3 S s 52 5.319014 2 S s 89 5.319084 3 S s 4 -4.495661 1 Pt s 28 -2.748766 1 Pt dyy 30 -2.748767 1 Pt dzz 31 -2.625112 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585602D+00 MO Center= -1.1D-05, 1.8D-02, 1.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.764691 2 S s 89 -5.764626 3 S s 51 5.409477 2 S s 88 -5.409410 3 S s 81 -2.603990 2 S dyy 83 -2.603988 2 S dzz 118 2.603960 3 S dyy 120 2.603958 3 S dzz 78 -2.492355 2 S dxx 115 2.492324 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196134D+01 MO Center= 4.9D-05, 1.9D-02, 1.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646942 2 S s 88 3.646992 3 S s 5 2.669863 1 Pt s 6 2.474813 1 Pt s 52 2.411072 2 S s 89 2.411107 3 S s 49 -2.251699 2 S s 86 -2.251730 3 S s 4 -1.860052 1 Pt s 72 -1.687902 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197911D+01 MO Center= -1.5D-05, 1.9D-02, 1.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627260 2 S s 88 -3.627210 3 S s 52 2.584403 2 S s 89 -2.584370 3 S s 49 -2.252792 2 S s 86 2.252761 3 S s 72 -1.708320 2 S dxx 109 1.708297 3 S dxx 75 -1.698959 2 S dyy 77 -1.698959 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314685D+01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.033025 1 Pt s 3 -13.985653 1 Pt s 19 -11.333215 1 Pt dxx 22 -11.375561 1 Pt dyy 24 -11.375561 1 Pt dzz 2 -6.332354 1 Pt s 1 2.405060 1 Pt s 5 1.783481 1 Pt s 25 -0.840535 1 Pt dxx 6 -0.810141 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698264D+01 MO Center= 7.7D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700762 2 S pz 95 -0.700780 3 S pz 57 0.673738 2 S py 94 0.673755 3 S py 55 0.617452 2 S pz 92 0.617468 3 S pz 54 -0.593640 2 S py 91 -0.593656 3 S py 65 0.479214 2 S pz 102 0.479226 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698265D+01 MO Center= 7.9D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700715 2 S py 94 0.700734 3 S py 58 0.673692 2 S pz 95 0.673710 3 S pz 54 -0.617410 2 S py 91 -0.617427 3 S py 55 -0.593600 2 S pz 92 -0.593616 3 S pz 64 -0.479183 2 S py 101 -0.479195 3 S py Vector 110 Occ=0.000000D+00 E= 1.699204D+01 MO Center= -4.3D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701137 2 S pz 95 0.701118 3 S pz 57 0.674478 2 S py 94 -0.674460 3 S py 55 0.617366 2 S pz 92 -0.617350 3 S pz 54 -0.593892 2 S py 91 0.593877 3 S py 65 0.481405 2 S pz 102 -0.481392 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699205D+01 MO Center= -4.5D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701121 2 S py 94 -0.701102 3 S py 58 0.674463 2 S pz 95 -0.674445 3 S pz 54 -0.617352 2 S py 91 0.617336 3 S py 55 -0.593879 2 S pz 92 0.593863 3 S pz 64 -0.481396 2 S py 101 0.481384 3 S py Vector 112 Occ=0.000000D+00 E= 1.714310D+01 MO Center= 2.0D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984361 2 S px 93 0.984363 3 S px 53 -0.857919 2 S px 90 -0.857921 3 S px 63 -0.721228 2 S px 100 -0.721229 3 S px 66 0.504481 2 S px 103 0.504482 3 S px 13 0.395269 1 Pt px 69 -0.274861 2 S px Vector 113 Occ=0.000000D+00 E= 1.735511D+01 MO Center= 1.4D-05, 1.9D-02, 1.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001696 2 S px 93 1.001695 3 S px 31 0.914227 1 Pt dxx 52 -0.877489 2 S s 89 -0.877489 3 S s 53 0.859832 2 S px 90 -0.859831 3 S px 63 0.806156 2 S px 100 -0.806155 3 S px 66 -0.771426 2 S px Vector 114 Occ=0.000000D+00 E= 4.932318D+01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100916 1 Pt pz 11 2.984569 1 Pt py 9 2.351630 1 Pt pz 8 -2.263395 1 Pt py 44 2.014874 1 Pt fyyz 46 2.014881 1 Pt fzzz 39 2.001258 1 Pt fxxz 43 -1.939282 1 Pt fyyy 45 -1.939274 1 Pt fyzz 38 -1.926170 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932341D+01 MO Center= 1.7D-05, 5.4D-03, 5.2D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100885 1 Pt py 12 2.984538 1 Pt pz 8 -2.351632 1 Pt py 9 -2.263397 1 Pt pz 43 -2.014942 1 Pt fyyy 45 -2.014933 1 Pt fyzz 38 -2.001284 1 Pt fxxy 44 -1.939331 1 Pt fyyz 46 -1.939341 1 Pt fzzz 39 -1.926195 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027082D+01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121154 1 Pt px 13 3.338160 1 Pt px 7 -3.274284 1 Pt px 40 -3.156792 1 Pt fxyy 42 -3.156793 1 Pt fxzz 37 -3.048956 1 Pt fxxx 16 -0.443018 1 Pt px 59 -0.345161 2 S s 96 0.345160 3 S s 52 0.236780 2 S s Vector 117 Occ=0.000000D+00 E= 7.954151D+01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390858 1 Pt s 2 -9.888142 1 Pt s 19 -9.581374 1 Pt dxx 22 -9.593673 1 Pt dyy 24 -9.593673 1 Pt dzz 3 -9.030088 1 Pt s 1 4.699743 1 Pt s 5 -1.058487 1 Pt s 6 -0.705694 1 Pt s 31 0.329823 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942238D+02 MO Center= 5.3D-05, 1.9D-02, 1.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378216 2 S s 85 1.378238 3 S s 49 -1.226917 2 S s 86 -1.226936 3 S s 47 -1.098513 2 S s 84 -1.098530 3 S s 51 0.832383 2 S s 88 0.832395 3 S s 5 0.612437 1 Pt s 50 0.610475 2 S s Vector 119 Occ=0.000000D+00 E= 1.942410D+02 MO Center= -1.9D-05, 1.9D-02, 1.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378391 2 S s 85 -1.378369 3 S s 49 -1.227787 2 S s 86 1.227768 3 S s 47 -1.098562 2 S s 84 1.098546 3 S s 51 0.827511 2 S s 88 -0.827498 3 S s 50 0.607844 2 S s 87 -0.607835 3 S s Vector 120 Occ=0.000000D+00 E= 2.981048D+02 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.693023 1 Pt s 2 -4.558475 1 Pt s 19 -3.884722 1 Pt dxx 22 -3.888939 1 Pt dyy 24 -3.888939 1 Pt dzz 3 -3.531491 1 Pt s 1 3.417784 1 Pt s 5 -0.514873 1 Pt s 6 -0.286117 1 Pt s 28 0.152739 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913774D+01 MO Center= 2.1D+00, 1.9D-02, 1.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.635356 3 S s 84 0.399144 3 S s 48 -0.155722 2 S s 47 -0.097828 2 S s Vector 2 Occ=1.000000D+00 E=-8.913774D+01 MO Center= -2.1D+00, 1.9D-02, 1.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.635356 2 S s 47 0.399144 2 S s 85 0.155722 3 S s 84 0.097828 3 S s Vector 3 Occ=1.000000D+00 E=-8.218224D+00 MO Center= 3.5D-01, 1.9D-02, 1.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.448255 3 S s 86 0.395035 3 S s 50 -0.385358 2 S s 49 -0.339613 2 S s 85 -0.243063 3 S s 48 0.208963 2 S s 84 -0.090693 3 S s 47 0.077969 2 S s Vector 4 Occ=1.000000D+00 E=-8.218222D+00 MO Center= -3.5D-01, 1.9D-02, 1.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.448323 2 S s 49 0.395043 2 S s 87 0.385437 3 S s 86 0.339623 3 S s 48 -0.243064 2 S s 85 -0.208964 3 S s 47 -0.090693 2 S s 84 -0.077969 3 S s Vector 5 Occ=1.000000D+00 E=-6.175700D+00 MO Center= 6.4D-02, 1.9D-02, 1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.507048 3 S px 56 0.493166 2 S px 90 -0.271147 3 S px 53 0.263725 2 S px 100 -0.043049 3 S px 63 0.041889 2 S px Vector 6 Occ=1.000000D+00 E=-6.175692D+00 MO Center= -6.4D-02, 1.9D-02, 1.9D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.507161 2 S px 93 0.493282 3 S px 53 0.271137 2 S px 90 0.263715 3 S px 63 0.042397 2 S px 100 0.041218 3 S px Vector 7 Occ=1.000000D+00 E=-6.174185D+00 MO Center= 7.5D-01, 1.9D-02, 1.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.413375 3 S py 95 0.400452 3 S pz 57 -0.296185 2 S py 58 -0.286970 2 S pz 91 0.220424 3 S py 92 0.213533 3 S pz 54 -0.157936 2 S py 55 -0.153022 2 S pz 101 0.034433 3 S py 102 0.033357 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174185D+00 MO Center= 6.9D-01, 1.9D-02, 1.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.409496 3 S pz 94 0.396745 3 S py 58 0.301572 2 S pz 57 -0.292118 2 S py 92 -0.218355 3 S pz 91 0.211556 3 S py 55 0.160808 2 S pz 54 -0.155767 2 S py 102 -0.034110 3 S pz 101 0.033048 3 S py Vector 9 Occ=1.000000D+00 E=-6.174184D+00 MO Center= -7.5D-01, 1.9D-02, 1.9D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.413331 2 S py 58 0.400506 2 S pz 94 0.296146 3 S py 95 0.287022 3 S pz 54 0.220398 2 S py 55 0.213559 2 S pz 91 0.157911 3 S py 92 0.153046 3 S pz 64 0.034409 2 S py 65 0.033341 2 S pz Vector 10 Occ=1.000000D+00 E=-6.174184D+00 MO Center= -6.9D-01, 1.9D-02, 1.9D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.409451 2 S pz 57 0.396799 2 S py 95 -0.301533 3 S pz 94 0.292170 3 S py 55 -0.218329 2 S pz 54 0.211583 2 S py 92 -0.160784 3 S pz 91 0.155791 3 S py 65 -0.034086 2 S pz 64 0.033032 2 S py Vector 11 Occ=1.000000D+00 E=-4.217655D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031013 1 Pt s 2 -0.899749 1 Pt s 1 0.304430 1 Pt s 4 0.304875 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466345D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355301 1 Pt py 12 0.341929 1 Pt pz 8 0.330614 1 Pt py 9 0.318171 1 Pt pz 14 0.083668 1 Pt py 15 0.080520 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466318D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355300 1 Pt pz 11 -0.341929 1 Pt py 9 0.330614 1 Pt pz 8 -0.318172 1 Pt py 15 0.083671 1 Pt pz 14 -0.080522 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.441849D+00 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489058 1 Pt px 7 0.457654 1 Pt px 13 0.124061 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986515D-01 MO Center= 3.5D-05, 1.7D-02, 1.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460436 2 S s 88 0.460440 3 S s 50 -0.238271 2 S s 87 -0.238273 3 S s 52 0.210911 2 S s 89 0.210912 3 S s 49 -0.152675 2 S s 86 -0.152676 3 S s 3 -0.148569 1 Pt s 25 0.125774 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.752097D-01 MO Center= -6.0D-07, 1.9D-02, 1.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492883 2 S s 88 -0.492879 3 S s 50 -0.253422 2 S s 87 0.253420 3 S s 52 0.216708 2 S s 89 -0.216706 3 S s 49 -0.162527 2 S s 86 0.162526 3 S s 10 0.082789 1 Pt px 48 0.074628 2 S s Vector 17 Occ=1.000000D+00 E=-6.176929D-01 MO Center= 2.1D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415660 1 Pt dxx 25 0.294997 1 Pt dxx 66 0.276533 2 S px 103 -0.276534 3 S px 22 -0.216921 1 Pt dyy 24 -0.216915 1 Pt dzz 51 -0.170565 2 S s 88 -0.170565 3 S s 3 -0.158038 1 Pt s 63 0.143091 2 S px Vector 18 Occ=1.000000D+00 E=-5.750768D-01 MO Center= 2.1D-05, 5.8D-03, 5.6D-03, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228114 1 Pt dyz 29 0.591897 1 Pt dyz 35 0.174498 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.652810D-01 MO Center= 1.1D-05, 8.7D-03, 8.3D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.756106 1 Pt dxy 21 0.727643 1 Pt dxz 26 0.400090 1 Pt dxy 27 0.385029 1 Pt dxz 32 0.142446 1 Pt dxy 33 0.137084 1 Pt dxz 67 -0.105969 2 S py 104 0.105968 3 S py 68 -0.101979 2 S pz 105 0.101979 3 S pz Vector 20 Occ=1.000000D+00 E=-5.652505D-01 MO Center= 1.9D-05, 7.3D-03, 7.1D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756226 1 Pt dxz 20 0.727758 1 Pt dxy 27 -0.400155 1 Pt dxz 26 0.385091 1 Pt dxy 33 -0.142478 1 Pt dxz 32 0.137115 1 Pt dxy 68 0.106087 2 S pz 105 -0.106088 3 S pz 67 -0.102094 2 S py 104 0.102094 3 S py Vector 21 Occ=1.000000D+00 E=-5.458040D-01 MO Center= 1.6D-05, 6.0D-03, 5.8D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606452 1 Pt dyy 24 -0.606452 1 Pt dzz 28 0.298250 1 Pt dyy 30 -0.298250 1 Pt dzz 34 0.097866 1 Pt dyy 36 -0.097866 1 Pt dzz 23 -0.046528 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.105928D-01 MO Center= 2.2D-05, 1.6D-02, 1.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.428591 2 S px 103 0.428592 3 S px 63 0.208134 2 S px 100 0.208135 3 S px 69 0.182075 2 S px 106 0.182076 3 S px 10 0.170433 1 Pt px 56 -0.142421 2 S px 93 -0.142421 3 S px 16 -0.135431 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.040843D-01 MO Center= 1.0D-05, 1.1D-02, 1.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459205 1 Pt s 5 -0.460906 1 Pt s 19 0.455276 1 Pt dxx 2 -0.262486 1 Pt s 22 -0.207144 1 Pt dyy 24 -0.207157 1 Pt dzz 25 0.187235 1 Pt dxx 6 -0.181741 1 Pt s 28 -0.158111 1 Pt dyy 30 -0.158117 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103283D-01 MO Center= 2.8D-05, 1.4D-02, 1.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291291 2 S py 104 0.291293 3 S py 68 0.280719 2 S pz 105 0.280720 3 S pz 70 0.172703 2 S py 107 0.172704 3 S py 71 0.166435 2 S pz 108 0.166436 3 S pz 64 0.139576 2 S py 101 0.139577 3 S py Vector 25 Occ=0.000000D+00 E=-4.103277D-01 MO Center= 2.5D-05, 1.7D-02, 1.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291325 2 S pz 105 -0.291326 3 S pz 67 0.280751 2 S py 104 0.280752 3 S py 71 -0.172762 2 S pz 108 -0.172762 3 S pz 70 0.166491 2 S py 107 0.166492 3 S py 65 -0.139585 2 S pz 102 -0.139586 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672438D-01 MO Center= 6.9D-06, 1.7D-02, 1.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413888 1 Pt dxy 21 0.398058 1 Pt dxz 67 0.287419 2 S py 104 -0.287418 3 S py 68 0.276426 2 S pz 105 -0.276425 3 S pz 26 0.192958 1 Pt dxy 27 0.185577 1 Pt dxz 70 0.185208 2 S py 107 -0.185207 3 S py Vector 27 Occ=0.000000D+00 E=-3.672401D-01 MO Center= 8.9D-06, 1.7D-02, 1.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413881 1 Pt dxz 20 0.398051 1 Pt dxy 68 -0.287466 2 S pz 105 0.287464 3 S pz 67 0.276471 2 S py 104 -0.276469 3 S py 27 -0.192948 1 Pt dxz 26 0.185568 1 Pt dxy 71 -0.185236 2 S pz 108 0.185236 3 S pz Vector 28 Occ=0.000000D+00 E=-2.082550D-01 MO Center= 1.7D-05, -1.1D-02, -1.1D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.348799 1 Pt s 5 0.746920 1 Pt s 19 0.356312 1 Pt dxx 69 -0.354476 2 S px 106 0.354475 3 S px 66 -0.313465 2 S px 103 0.313465 3 S px 3 -0.310142 1 Pt s 52 -0.301449 2 S s 89 -0.301448 3 S s Vector 29 Occ=0.000000D+00 E=-1.751928D-01 MO Center= 1.7D-05, 5.5D-03, 5.3D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.764989 1 Pt pz 17 0.736164 1 Pt py 15 -0.240847 1 Pt pz 14 0.231772 1 Pt py 12 0.200774 1 Pt pz 11 -0.193209 1 Pt py 71 0.161904 2 S pz 108 0.161904 3 S pz 70 -0.155803 2 S py 107 -0.155803 3 S py Vector 30 Occ=0.000000D+00 E=-1.751670D-01 MO Center= 1.8D-05, 3.2D-02, 3.1D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.764752 1 Pt py 18 0.735936 1 Pt pz 14 0.240683 1 Pt py 15 0.231614 1 Pt pz 11 -0.200648 1 Pt py 12 -0.193088 1 Pt pz 70 -0.161859 2 S py 107 -0.161858 3 S py 71 -0.155760 2 S pz 108 -0.155759 3 S pz Vector 31 Occ=0.000000D+00 E=-1.142676D-01 MO Center= 2.9D-05, 7.2D-03, 6.9D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.480407 2 S s 96 -1.480416 3 S s 16 0.477893 1 Pt px 52 -0.375805 2 S s 89 0.375806 3 S s 69 0.312426 2 S px 106 0.312429 3 S px 51 -0.243812 2 S s 88 0.243812 3 S s 50 0.093704 2 S s Vector 32 Occ=0.000000D+00 E=-1.062106D-01 MO Center= 6.1D-06, 1.5D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.447938 2 S s 96 1.447931 3 S s 4 -0.770377 1 Pt s 31 -0.760099 1 Pt dxx 34 -0.556990 1 Pt dyy 36 -0.556990 1 Pt dzz 69 0.463537 2 S px 106 -0.463535 3 S px 3 0.439989 1 Pt s 28 -0.439808 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.638582D-02 MO Center= 5.5D-05, -4.1D-02, -4.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.859928 2 S py 98 0.859934 3 S py 62 0.829352 2 S pz 99 0.829357 3 S pz 17 -0.589925 1 Pt py 18 -0.568947 1 Pt pz 70 -0.261108 2 S py 107 -0.261111 3 S py 71 -0.251824 2 S pz 108 -0.251827 3 S pz Vector 34 Occ=0.000000D+00 E=-6.636419D-02 MO Center= 3.2D-05, 2.5D-02, 2.4D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.865803 2 S pz 99 -0.865807 3 S pz 61 0.835002 2 S py 98 0.835006 3 S py 18 0.593368 1 Pt pz 17 -0.572259 1 Pt py 71 0.262977 2 S pz 108 0.262978 3 S pz 70 -0.253621 2 S py 107 -0.253622 3 S py Vector 35 Occ=0.000000D+00 E=-6.453176D-02 MO Center= -4.9D-06, 9.7D-02, 9.3D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.377290 2 S px 97 1.377281 3 S px 6 1.316988 1 Pt s 69 0.447677 2 S px 106 -0.447680 3 S px 59 -0.356261 2 S s 96 -0.356245 3 S s 52 0.293868 2 S s 89 0.293874 3 S s 66 0.152090 2 S px Vector 36 Occ=0.000000D+00 E=-5.557257D-02 MO Center= 2.0D-05, 1.7D-02, 1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.855763 2 S py 98 -0.855762 3 S py 62 0.824467 2 S pz 99 -0.824467 3 S pz 70 -0.318383 2 S py 107 0.318383 3 S py 71 -0.306740 2 S pz 108 0.306740 3 S pz 67 -0.114994 2 S py 104 0.114994 3 S py Vector 37 Occ=0.000000D+00 E=-5.555552D-02 MO Center= 2.4D-06, 1.9D-02, 1.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.856632 2 S pz 99 0.856627 3 S pz 61 0.825301 2 S py 98 -0.825297 3 S py 71 0.318959 2 S pz 108 -0.318957 3 S pz 70 -0.307293 2 S py 107 0.307291 3 S py 68 0.115123 2 S pz 105 -0.115122 3 S pz Vector 38 Occ=0.000000D+00 E=-4.931573D-02 MO Center= -3.1D-06, 4.1D-02, 3.9D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.918588 2 S s 96 -1.918585 3 S s 60 1.777359 2 S px 97 1.777352 3 S px 16 1.582205 1 Pt px 78 -0.155572 2 S dxx 115 0.155572 3 S dxx 66 -0.147052 2 S px 103 -0.147051 3 S px 69 0.091515 2 S px Vector 39 Occ=0.000000D+00 E= 3.134043D-02 MO Center= 1.6D-05, -2.1D-02, -2.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.232870 1 Pt px 59 4.675351 2 S s 96 -4.675340 3 S s 69 1.790639 2 S px 106 1.790636 3 S px 52 1.514369 2 S s 89 -1.514364 3 S s 60 0.928411 2 S px 97 0.928406 3 S px 78 -0.214134 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.687922D-02 MO Center= 1.8D-05, 6.6D-03, 6.4D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.836978 1 Pt dyz 29 -0.569220 1 Pt dyz 23 -0.448669 1 Pt dyz 82 0.313951 2 S dyz 119 0.313951 3 S dyz 76 0.074126 2 S dyz 113 0.074126 3 S dyz 34 0.041274 1 Pt dyy 6 -0.040918 1 Pt s 36 -0.029196 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 4.864369D-02 MO Center= 1.7D-05, -9.0D-03, -8.7D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.543312 1 Pt s 59 -6.095657 2 S s 96 -6.095659 3 S s 60 -3.274765 2 S px 97 3.274765 3 S px 4 -3.227138 1 Pt s 34 -2.981829 1 Pt dyy 36 -2.981968 1 Pt dzz 31 -2.686526 1 Pt dxx 25 -1.636952 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.067314D-02 MO Center= 1.8D-05, 6.6D-03, 6.4D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917681 1 Pt dyy 36 -0.917691 1 Pt dzz 28 -0.295230 1 Pt dyy 30 0.295226 1 Pt dzz 22 -0.227298 1 Pt dyy 24 0.227299 1 Pt dzz 81 0.160373 2 S dyy 83 -0.160373 2 S dzz 118 0.160373 3 S dyy 120 -0.160373 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.405449D-02 MO Center= 1.8D-05, 1.1D-02, 1.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.489661 1 Pt dxz 32 1.433629 1 Pt dxy 71 -0.498884 2 S pz 108 0.498884 3 S pz 70 0.480119 2 S py 107 -0.480119 3 S py 27 0.422815 1 Pt dxz 26 -0.406911 1 Pt dxy 21 0.375584 1 Pt dxz 20 -0.361456 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.409575D-02 MO Center= 1.9D-05, 2.6D-02, 2.5D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.489717 1 Pt dxy 33 1.433683 1 Pt dxz 70 0.498699 2 S py 107 -0.498699 3 S py 71 0.479941 2 S pz 108 -0.479941 3 S pz 26 -0.422628 1 Pt dxy 27 -0.406731 1 Pt dxz 20 -0.375277 1 Pt dxy 21 -0.361162 1 Pt dxz Vector 45 Occ=0.000000D+00 E= 1.231197D-01 MO Center= 2.9D-05, 2.3D-02, 2.2D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.045754 1 Pt s 52 -3.185421 2 S s 89 -3.185427 3 S s 69 -2.801636 2 S px 106 2.801643 3 S px 60 1.878893 2 S px 97 -1.878905 3 S px 31 1.583140 1 Pt dxx 4 -1.337621 1 Pt s 25 -0.874477 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399385D-01 MO Center= 5.6D-06, 1.7D-02, 1.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.251508 2 S px 97 2.251501 3 S px 59 1.865689 2 S s 96 -1.865687 3 S s 69 -1.669531 2 S px 106 -1.669519 3 S px 16 1.267785 1 Pt px 52 -0.926828 2 S s 89 0.926812 3 S s 13 -0.759768 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.531972D-01 MO Center= 2.6D-05, 1.8D-02, 1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.293821 2 S pz 108 -1.293826 3 S pz 70 1.241644 2 S py 107 1.241649 3 S py 62 0.801200 2 S pz 99 0.801204 3 S pz 61 -0.768888 2 S py 98 -0.768892 3 S py 68 0.472802 2 S pz 105 0.472804 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532052D-01 MO Center= 2.5D-05, 4.0D-02, 3.9D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.293387 2 S py 107 1.293393 3 S py 71 1.241225 2 S pz 108 1.241231 3 S pz 61 -0.801277 2 S py 98 -0.801283 3 S py 62 -0.768963 2 S pz 99 -0.768968 3 S pz 67 -0.472596 2 S py 104 -0.472598 3 S py Vector 49 Occ=0.000000D+00 E= 1.733333D-01 MO Center= 2.7D-05, 2.2D-02, 2.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.498343 1 Pt s 4 -4.660278 1 Pt s 31 -3.590655 1 Pt dxx 34 -2.323157 1 Pt dyy 36 -2.323149 1 Pt dzz 6 2.246537 1 Pt s 28 -2.218994 1 Pt dyy 30 -2.218995 1 Pt dzz 25 -2.071922 1 Pt dxx 52 -1.595692 2 S s Vector 50 Occ=0.000000D+00 E= 1.769476D-01 MO Center= 8.3D-06, 2.0D-02, 1.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.463516 2 S pz 108 1.463511 3 S pz 70 1.402498 2 S py 107 -1.402493 3 S py 62 1.120527 2 S pz 99 -1.120524 3 S pz 61 -1.073809 2 S py 98 1.073807 3 S py 68 0.497464 2 S pz 105 -0.497463 3 S pz Vector 51 Occ=0.000000D+00 E= 1.769553D-01 MO Center= 9.7D-06, 2.7D-02, 2.6D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.463316 2 S py 107 -1.463312 3 S py 71 1.402305 2 S pz 108 -1.402301 3 S pz 61 -1.120310 2 S py 98 1.120304 3 S py 62 -1.073600 2 S pz 99 1.073593 3 S pz 67 -0.497395 2 S py 104 0.497395 3 S py Vector 52 Occ=0.000000D+00 E= 1.982838D-01 MO Center= -8.4D-06, 2.8D-02, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.475004 1 Pt px 59 2.129380 2 S s 96 -2.129379 3 S s 69 1.617117 2 S px 106 1.617108 3 S px 52 -1.120858 2 S s 89 1.120818 3 S s 78 0.665114 2 S dxx 115 -0.665107 3 S dxx 13 -0.522039 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018216D-01 MO Center= 1.3D-06, 1.9D-02, 1.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.092737 2 S dyz 119 -1.092714 3 S dyz 76 0.239150 2 S dyz 113 -0.239145 3 S dyz 41 -0.157027 1 Pt fxyz Vector 54 Occ=0.000000D+00 E= 2.019482D-01 MO Center= 5.2D-06, 1.9D-02, 1.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.546386 2 S dyy 83 -0.546386 2 S dzz 118 -0.546376 3 S dyy 120 0.546376 3 S dzz 75 0.119613 2 S dyy 77 -0.119613 2 S dzz 112 -0.119611 3 S dyy 114 0.119611 3 S dzz 40 -0.076820 1 Pt fxyy 42 0.076820 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.024327D-01 MO Center= 5.8D-05, 9.3D-03, 8.9D-03, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.782359 1 Pt py 18 0.753072 1 Pt pz 79 -0.701100 2 S dxy 116 0.701088 3 S dxy 80 -0.674855 2 S dxz 117 0.674844 3 S dxz 14 -0.619949 1 Pt py 15 -0.596742 1 Pt pz 6 0.270182 1 Pt s 11 0.238592 1 Pt py Vector 56 Occ=0.000000D+00 E= 2.024552D-01 MO Center= 3.8D-05, 1.4D-02, 1.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.782243 1 Pt pz 17 0.752960 1 Pt py 80 0.701975 2 S dxz 117 -0.701964 3 S dxz 79 -0.675697 2 S dxy 116 0.675686 3 S dxy 15 0.620551 1 Pt pz 14 -0.597321 1 Pt py 12 -0.238807 1 Pt pz 11 0.229867 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.437841D-01 MO Center= 7.0D-06, 2.1D-02, 2.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.060814 2 S dyz 119 1.060808 3 S dyz 35 -0.898998 1 Pt dyz 76 0.239315 2 S dyz 113 0.239314 3 S dyz 29 0.221768 1 Pt dyz 23 0.155995 1 Pt dyz Vector 58 Occ=0.000000D+00 E= 2.443707D-01 MO Center= 7.2D-06, 2.1D-02, 2.0D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.529389 2 S dyy 83 -0.529389 2 S dzz 118 0.529387 3 S dyy 120 -0.529387 3 S dzz 34 -0.457213 1 Pt dyy 36 0.457213 1 Pt dzz 75 0.119457 2 S dyy 77 -0.119457 2 S dzz 112 0.119456 3 S dyy 114 -0.119456 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.511809D-01 MO Center= 4.8D-05, -7.7D-03, -7.5D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.669682 1 Pt s 5 8.886194 1 Pt s 4 -7.965199 1 Pt s 34 -6.171067 1 Pt dyy 36 -6.171084 1 Pt dzz 59 -5.459093 2 S s 96 -5.458932 3 S s 31 -4.886443 1 Pt dxx 25 -3.822324 1 Pt dxx 52 3.746899 2 S s Vector 60 Occ=0.000000D+00 E= 3.586257D-01 MO Center= -2.0D-05, -1.9D-02, -1.8D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.885364 1 Pt px 52 7.801260 2 S s 89 -7.801012 3 S s 59 3.577982 2 S s 96 -3.578355 3 S s 69 2.746348 2 S px 106 2.746285 3 S px 51 -2.078176 2 S s 88 2.078100 3 S s 81 -1.338591 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.711485D-01 MO Center= 1.8D-05, 8.2D-03, 7.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.954813 1 Pt pz 14 1.881151 1 Pt py 12 0.818130 1 Pt pz 11 -0.787301 1 Pt py 18 0.689493 1 Pt pz 17 -0.663511 1 Pt py 39 0.477131 1 Pt fxxz 62 -0.475818 2 S pz 99 -0.475818 3 S pz 38 -0.459152 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.712973D-01 MO Center= 2.0D-05, -4.0D-03, -3.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.289377 1 Pt s 14 -1.945260 1 Pt py 15 -1.871957 1 Pt pz 5 1.017020 1 Pt s 4 -0.863435 1 Pt s 11 0.814066 1 Pt py 12 0.783390 1 Pt pz 17 0.688568 1 Pt py 18 0.662621 1 Pt pz 34 -0.653295 1 Pt dyy Vector 63 Occ=0.000000D+00 E= 4.263714D-01 MO Center= 1.6D-05, 1.1D-02, 1.0D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.066907 1 Pt dxz 32 1.989188 1 Pt dxy 71 -0.914472 2 S pz 108 0.914471 3 S pz 70 0.880086 2 S py 107 -0.880086 3 S py 80 -0.842091 2 S dxz 117 -0.842090 3 S dxz 79 0.810427 2 S dxy 116 0.810426 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.264959D-01 MO Center= 1.6D-05, 2.9D-02, 2.8D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.068058 1 Pt dxy 33 1.990296 1 Pt dxz 70 0.913066 2 S py 107 -0.913064 3 S py 71 0.878733 2 S pz 108 -0.878732 3 S pz 79 0.841482 2 S dxy 116 0.841481 3 S dxy 80 0.809841 2 S dxz 117 0.809840 3 S dxz Vector 65 Occ=0.000000D+00 E= 4.425268D-01 MO Center= 1.8D-05, 2.0D-02, 1.9D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.642015 1 Pt s 4 -3.725950 1 Pt s 31 -3.511632 1 Pt dxx 6 2.955953 1 Pt s 28 -1.706283 1 Pt dyy 30 -1.706282 1 Pt dzz 34 -1.370231 1 Pt dyy 36 -1.370239 1 Pt dzz 25 -1.228933 1 Pt dxx 69 -0.548485 2 S px Vector 66 Occ=0.000000D+00 E= 5.562126D-01 MO Center= 2.0D-05, 5.6D-03, 5.4D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.022501 2 S s 89 -9.022498 3 S s 31 8.433286 1 Pt dxx 6 -3.756423 1 Pt s 5 3.575886 1 Pt s 69 -3.283404 2 S px 106 3.283404 3 S px 60 1.651427 2 S px 97 -1.651429 3 S px 51 1.625422 2 S s Vector 67 Occ=0.000000D+00 E= 7.257095D-01 MO Center= 1.6D-05, 8.5D-03, 8.2D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500638 1 Pt px 52 3.234815 2 S s 89 -3.234810 3 S s 69 1.618448 2 S px 106 1.618446 3 S px 10 -1.325433 1 Pt px 16 1.300680 1 Pt px 51 -1.076864 2 S s 88 1.076863 3 S s 37 -0.841857 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.270972D-01 MO Center= 1.7D-05, 4.8D-03, 4.6D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.287882 1 Pt s 4 -23.629545 1 Pt s 6 15.054027 1 Pt s 25 -12.434868 1 Pt dxx 28 -12.064133 1 Pt dyy 30 -12.064133 1 Pt dzz 31 -9.542110 1 Pt dxx 34 -8.460465 1 Pt dyy 36 -8.460465 1 Pt dzz 3 4.601418 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.088122D+00 MO Center= 1.7D-05, 5.9D-03, 5.7D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892705 1 Pt dyz 23 -1.889267 1 Pt dyz 35 -1.391918 1 Pt dyz 28 0.055913 1 Pt dyy 30 -0.055051 1 Pt dzz 82 0.039802 2 S dyz 119 0.039802 3 S dyz 22 -0.036303 1 Pt dyy 24 0.036168 1 Pt dzz 36 0.026954 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104824D+00 MO Center= 1.7D-05, 6.0D-03, 5.7D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443226 1 Pt dyy 30 -1.443225 1 Pt dzz 22 -0.948750 1 Pt dyy 24 0.948750 1 Pt dzz 34 -0.690539 1 Pt dyy 36 0.690540 1 Pt dzz 29 -0.110723 1 Pt dyz 23 0.072788 1 Pt dyz 35 0.052978 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140846D+00 MO Center= 2.7D-05, -4.6D-03, -4.4D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.533582 2 S s 89 -5.533613 3 S s 16 3.497808 1 Pt px 81 -1.759165 2 S dyy 83 -1.759166 2 S dzz 118 1.759175 3 S dyy 120 1.759176 3 S dzz 78 -1.595380 2 S dxx 115 1.595389 3 S dxx 69 1.223531 2 S px Vector 72 Occ=0.000000D+00 E= 1.147899D+00 MO Center= 1.9D-05, 9.3D-03, 8.9D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.145224 1 Pt dxz 26 2.064501 1 Pt dxy 21 1.349512 1 Pt dxz 33 1.319452 1 Pt dxz 20 -1.298732 1 Pt dxy 32 -1.269803 1 Pt dxy 68 0.212545 2 S pz 105 -0.212547 3 S pz 65 -0.205643 2 S pz 102 0.205645 3 S pz Vector 73 Occ=0.000000D+00 E= 1.148030D+00 MO Center= 9.0D-06, 3.2D-02, 3.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.128221 1 Pt dxy 27 2.048139 1 Pt dxz 20 -1.338150 1 Pt dxy 32 -1.311761 1 Pt dxy 21 -1.287797 1 Pt dxz 33 -1.262402 1 Pt dxz 52 -0.668570 2 S s 89 0.668538 3 S s 16 -0.495927 1 Pt px 67 -0.211659 2 S py Vector 74 Occ=0.000000D+00 E= 1.160698D+00 MO Center= 2.2D-05, 6.8D-03, 6.6D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.773807 1 Pt fyyz 45 1.602587 1 Pt fyzz 38 -0.630911 1 Pt fxxy 39 -0.607478 1 Pt fxxz 46 -0.386486 1 Pt fzzz 43 -0.321513 1 Pt fyyy 64 0.130417 2 S py 67 -0.130609 2 S py 101 0.130425 3 S py 104 -0.130618 3 S py Vector 75 Occ=0.000000D+00 E= 1.160709D+00 MO Center= 1.5D-05, 5.2D-03, 5.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.774178 1 Pt fyzz 44 -1.602881 1 Pt fyyz 39 0.629845 1 Pt fxxz 38 -0.606452 1 Pt fxxy 43 -0.386931 1 Pt fyyy 46 0.321946 1 Pt fzzz 65 -0.130322 2 S pz 68 0.130490 2 S pz 102 -0.130320 3 S pz 105 0.130488 3 S pz Vector 76 Occ=0.000000D+00 E= 1.165974D+00 MO Center= 1.0D-05, -1.3D-03, -1.2D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.852460 1 Pt fxyz 76 0.108463 2 S dyz 113 -0.108459 3 S dyz 42 -0.075062 1 Pt fxzz 40 0.072721 1 Pt fxyy 26 -0.068170 1 Pt dxy 27 -0.065605 1 Pt dxz 32 0.049507 1 Pt dxy 33 0.047645 1 Pt dxz 20 0.041433 1 Pt dxy Vector 77 Occ=0.000000D+00 E= 1.176120D+00 MO Center= 1.7D-05, 1.6D-02, 1.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.452388 1 Pt fxxy 39 1.397671 1 Pt fxxz 46 -0.545951 1 Pt fzzz 43 -0.532068 1 Pt fyyy 44 0.407013 1 Pt fyyz 5 -0.319546 1 Pt s 45 0.317176 1 Pt fyzz 67 0.313559 2 S py 104 0.313559 3 S py 64 -0.311816 2 S py Vector 78 Occ=0.000000D+00 E= 1.176127D+00 MO Center= 1.7D-05, 8.1D-03, 7.8D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.453661 1 Pt fxxz 38 1.398896 1 Pt fxxy 43 -0.545896 1 Pt fyyy 46 0.532078 1 Pt fzzz 45 0.405242 1 Pt fyzz 44 -0.315539 1 Pt fyyz 68 -0.313963 2 S pz 105 -0.313962 3 S pz 65 0.312266 2 S pz 102 0.312266 3 S pz Vector 79 Occ=0.000000D+00 E= 1.182984D+00 MO Center= 1.7D-05, 1.8D-03, 1.7D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.926504 1 Pt fxyy 42 -1.926504 1 Pt fxzz 41 -0.147805 1 Pt fxyz 75 0.055556 2 S dyy 77 -0.055556 2 S dzz 112 -0.055556 3 S dyy 114 0.055556 3 S dzz 27 0.038949 1 Pt dxz 26 -0.037485 1 Pt dxy 33 -0.031274 1 Pt dxz Vector 80 Occ=0.000000D+00 E= 1.227703D+00 MO Center= 1.7D-05, 4.1D-04, 4.0D-04, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.400290 1 Pt s 5 10.807900 1 Pt s 4 -7.843671 1 Pt s 52 6.563137 2 S s 89 6.563136 3 S s 25 -4.476813 1 Pt dxx 34 -4.026024 1 Pt dyy 36 -4.026031 1 Pt dzz 31 -3.809268 1 Pt dxx 28 -3.353680 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.333975D+00 MO Center= 1.8D-05, 1.9D-02, 1.9D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.905236 2 S s 89 -5.905239 3 S s 16 2.116306 1 Pt px 78 -2.000802 2 S dxx 115 2.000802 3 S dxx 81 -1.970152 2 S dyy 83 -1.970151 2 S dzz 118 1.970152 3 S dyy 120 1.970151 3 S dzz 50 -0.810588 2 S s Vector 82 Occ=0.000000D+00 E= 1.464796D+00 MO Center= 4.8D-05, 1.9D-02, 1.8D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993204 2 S pz 105 0.993217 3 S pz 67 0.956000 2 S py 104 -0.956013 3 S py 65 0.891019 2 S pz 102 -0.891031 3 S pz 64 -0.857643 2 S py 101 0.857655 3 S py 71 0.821528 2 S pz 108 -0.821538 3 S pz Vector 83 Occ=0.000000D+00 E= 1.464812D+00 MO Center= 5.4D-05, 1.8D-02, 1.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993141 2 S py 104 -0.993158 3 S py 68 0.955941 2 S pz 105 -0.955956 3 S pz 64 -0.890951 2 S py 101 0.890966 3 S py 65 -0.857578 2 S pz 102 0.857592 3 S pz 70 -0.821458 2 S py 107 0.821469 3 S py Vector 84 Occ=0.000000D+00 E= 1.478396D+00 MO Center= -2.0D-05, 2.1D-02, 2.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.942673 2 S py 104 0.942656 3 S py 68 0.907629 2 S pz 105 0.907613 3 S pz 64 -0.845286 2 S py 101 -0.845271 3 S py 65 -0.813863 2 S pz 102 -0.813848 3 S pz 38 -0.726081 1 Pt fxxy 39 -0.699089 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478422D+00 MO Center= -1.4D-05, 1.8D-02, 1.7D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942611 2 S pz 105 -0.942597 3 S pz 67 0.907570 2 S py 104 0.907556 3 S py 65 0.845239 2 S pz 102 0.845226 3 S pz 64 -0.813818 2 S py 101 -0.813805 3 S py 39 0.726399 1 Pt fxxz 38 -0.699395 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.532592D+00 MO Center= 1.7D-05, 7.1D-03, 6.8D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.750988 1 Pt s 4 -11.560284 1 Pt s 6 8.093364 1 Pt s 31 -8.125143 1 Pt dxx 52 6.948693 2 S s 89 6.948686 3 S s 28 -6.447185 1 Pt dyy 30 -6.447185 1 Pt dzz 25 -3.937065 1 Pt dxx 34 -3.711375 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743127D+00 MO Center= 2.2D-05, 1.5D-02, 1.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.099623 2 S s 89 -3.099632 3 S s 16 1.506135 1 Pt px 69 1.415315 2 S px 106 1.415318 3 S px 66 -1.289053 2 S px 103 -1.289057 3 S px 81 -1.063837 2 S dyy 83 -1.063839 2 S dzz 118 1.063839 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825229D+00 MO Center= 1.3D-05, 1.7D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.711543 1 Pt s 4 -5.476375 1 Pt s 28 -3.715649 1 Pt dyy 30 -3.715656 1 Pt dzz 6 3.168766 1 Pt s 34 -1.941598 1 Pt dyy 36 -1.941597 1 Pt dzz 31 -1.804049 1 Pt dxx 25 -1.737266 1 Pt dxx 52 1.603227 2 S s Vector 89 Occ=0.000000D+00 E= 1.870940D+00 MO Center= 6.0D-05, 1.9D-02, 1.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.351557 2 S dyz 113 -1.351582 3 S dyz 82 -0.838869 2 S dyz 119 0.838885 3 S dyz 41 -0.357389 1 Pt fxyz 77 -0.025997 2 S dzz 114 0.025997 3 S dzz 75 0.025866 2 S dyy 112 -0.025867 3 S dyy Vector 90 Occ=0.000000D+00 E= 1.871111D+00 MO Center= 6.1D-05, 1.9D-02, 1.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675665 2 S dyy 77 -0.675665 2 S dzz 112 -0.675678 3 S dyy 114 0.675678 3 S dzz 81 -0.419454 2 S dyy 83 0.419454 2 S dzz 118 0.419462 3 S dyy 120 -0.419462 3 S dzz 40 -0.182731 1 Pt fxyy 42 0.182731 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883597D+00 MO Center= -2.6D-05, 1.9D-02, 1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356909 2 S dyz 113 1.356884 3 S dyz 82 -0.864426 2 S dyz 119 -0.864411 3 S dyz 35 0.234041 1 Pt dyz 29 -0.110234 1 Pt dyz 23 0.034911 1 Pt dyz 75 0.026091 2 S dyy 77 -0.026016 2 S dzz 112 0.026090 3 S dyy Vector 92 Occ=0.000000D+00 E= 1.883648D+00 MO Center= -2.7D-05, 1.9D-02, 1.8D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678449 2 S dyy 77 -0.678449 2 S dzz 112 0.678436 3 S dyy 114 -0.678436 3 S dzz 81 -0.432234 2 S dyy 83 0.432234 2 S dzz 118 -0.432226 3 S dyy 120 0.432226 3 S dzz 34 0.117144 1 Pt dyy 36 -0.117145 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959749D+00 MO Center= 2.4D-05, 1.8D-02, 1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940566 2 S dxz 111 0.940569 3 S dxz 73 0.905129 2 S dxy 110 -0.905132 3 S dxy 39 -0.806488 1 Pt fxxz 38 0.776103 1 Pt fxxy 80 0.668155 2 S dxz 117 -0.668157 3 S dxz 79 -0.642981 2 S dxy 116 0.642984 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.959870D+00 MO Center= 2.5D-05, 1.8D-02, 1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.940284 2 S dxy 110 -0.940287 3 S dxy 74 0.904858 2 S dxz 111 -0.904861 3 S dxz 38 0.805799 1 Pt fxxy 39 0.775440 1 Pt fxxz 79 -0.668140 2 S dxy 116 0.668143 3 S dxy 80 -0.642967 2 S dxz 117 0.642970 3 S dxz Vector 95 Occ=0.000000D+00 E= 2.025665D+00 MO Center= 9.9D-06, 1.9D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991682 2 S dxz 111 -0.991679 3 S dxz 73 0.954684 2 S dxy 110 0.954681 3 S dxy 80 0.825023 2 S dxz 117 0.825021 3 S dxz 79 -0.794243 2 S dxy 116 -0.794241 3 S dxy 33 0.617942 1 Pt dxz 32 -0.594888 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025686D+00 MO Center= 8.8D-06, 1.8D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.991600 2 S dxy 110 0.991596 3 S dxy 74 0.954605 2 S dxz 111 0.954602 3 S dxz 79 -0.824988 2 S dxy 116 -0.824986 3 S dxy 80 -0.794210 2 S dxz 117 -0.794207 3 S dxz 32 -0.618375 1 Pt dxy 33 -0.595304 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173673D+00 MO Center= 1.7D-05, 5.9D-03, 5.7D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.275319 1 Pt pz 14 3.157408 1 Pt py 46 1.970444 1 Pt fzzz 44 1.956253 1 Pt fyyz 43 -1.900076 1 Pt fyyy 45 -1.884125 1 Pt fyzz 39 1.775430 1 Pt fxxz 38 -1.711516 1 Pt fxxy 12 0.666007 1 Pt pz 11 -0.642031 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.173684D+00 MO Center= 1.7D-05, 4.4D-03, 4.2D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.275033 1 Pt py 15 3.157133 1 Pt pz 43 -1.970234 1 Pt fyyy 45 -1.955987 1 Pt fyzz 46 -1.899877 1 Pt fzzz 44 -1.883862 1 Pt fyyz 38 -1.775597 1 Pt fxxy 39 -1.711676 1 Pt fxxz 11 -0.665940 1 Pt py 12 -0.641966 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.224224D+00 MO Center= 1.9D-05, 1.7D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.981243 1 Pt px 52 1.470928 2 S s 89 -1.470931 3 S s 13 1.349026 1 Pt px 59 1.059238 2 S s 96 -1.059237 3 S s 51 -0.740033 2 S s 88 0.740034 3 S s 78 0.734362 2 S dxx 115 -0.734363 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.367388D+00 MO Center= 1.5D-05, 1.2D-02, 1.1D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.782077 1 Pt s 4 -4.348864 1 Pt s 28 -3.453821 1 Pt dyy 30 -3.453827 1 Pt dzz 52 -2.550140 2 S s 89 -2.550138 3 S s 66 -1.687612 2 S px 103 1.687611 3 S px 6 1.628206 1 Pt s 25 -1.500413 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508762D+00 MO Center= 1.9D-05, 6.3D-03, 6.0D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.156957 1 Pt px 40 -3.991166 1 Pt fxyy 42 -3.991178 1 Pt fxzz 37 -2.963220 1 Pt fxxx 10 -1.808776 1 Pt px 16 -0.782303 1 Pt px 66 0.671791 2 S px 103 0.671793 3 S px 78 0.638467 2 S dxx 115 -0.638469 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.541240D+00 MO Center= 1.6D-05, 9.0D-03, 8.7D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.602053 1 Pt s 25 -6.328164 1 Pt dxx 28 -5.482041 1 Pt dyy 30 -5.482038 1 Pt dzz 3 -4.490809 1 Pt s 31 -3.376356 1 Pt dxx 6 2.228104 1 Pt s 34 -2.158405 1 Pt dyy 36 -2.158405 1 Pt dzz 52 1.339378 2 S s Vector 103 Occ=0.000000D+00 E= 3.604982D+00 MO Center= 4.9D-05, 1.9D-02, 1.8D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.959008 1 Pt s 6 5.916816 1 Pt s 51 5.537227 2 S s 88 5.537303 3 S s 52 5.257775 2 S s 89 5.257854 3 S s 4 -4.477293 1 Pt s 28 -2.720521 1 Pt dyy 30 -2.720522 1 Pt dzz 31 -2.581037 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619376D+00 MO Center= -1.5D-05, 1.8D-02, 1.8D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.714191 2 S s 89 -5.714117 3 S s 51 5.417066 2 S s 88 -5.416988 3 S s 81 -2.587097 2 S dyy 83 -2.587095 2 S dzz 118 2.587062 3 S dyy 120 2.587061 3 S dzz 78 -2.488574 2 S dxx 115 2.488539 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198993D+01 MO Center= 5.0D-05, 1.9D-02, 1.8D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649765 2 S s 88 3.649816 3 S s 5 2.669379 1 Pt s 6 2.472767 1 Pt s 52 2.407452 2 S s 89 2.407488 3 S s 49 -2.251162 2 S s 86 -2.251194 3 S s 4 -1.864210 1 Pt s 72 -1.687895 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200759D+01 MO Center= -1.6D-05, 1.9D-02, 1.8D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629826 2 S s 88 -3.629775 3 S s 52 2.580998 2 S s 89 -2.580964 3 S s 49 -2.252269 2 S s 86 2.252237 3 S s 72 -1.708242 2 S dxx 75 -1.700709 2 S dyy 77 -1.700709 2 S dzz 109 1.708218 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313669D+01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.031731 1 Pt s 3 -13.984843 1 Pt s 19 -11.334409 1 Pt dxx 22 -11.375485 1 Pt dyy 24 -11.375485 1 Pt dzz 2 -6.333250 1 Pt s 1 2.405419 1 Pt s 5 1.788154 1 Pt s 25 -0.840713 1 Pt dxx 6 -0.810304 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701113D+01 MO Center= 7.7D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700792 2 S pz 95 -0.700810 3 S pz 57 0.673484 2 S py 94 0.673501 3 S py 55 0.617646 2 S pz 92 0.617662 3 S pz 54 -0.593578 2 S py 91 -0.593593 3 S py 65 0.479876 2 S pz 102 0.479888 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701114D+01 MO Center= 8.2D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700745 2 S py 94 0.700764 3 S py 58 0.673439 2 S pz 95 0.673458 3 S pz 54 -0.617604 2 S py 91 -0.617622 3 S py 55 -0.593538 2 S pz 92 -0.593555 3 S pz 64 -0.479845 2 S py 101 -0.479858 3 S py Vector 110 Occ=0.000000D+00 E= 1.702052D+01 MO Center= -4.3D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701077 2 S pz 95 0.701059 3 S pz 57 0.674316 2 S py 94 -0.674299 3 S py 55 0.617481 2 S pz 92 -0.617465 3 S pz 54 -0.593911 2 S py 91 0.593896 3 S py 65 0.482007 2 S pz 102 -0.481995 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702053D+01 MO Center= -4.8D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701067 2 S py 94 -0.701047 3 S py 58 0.674306 2 S pz 95 -0.674287 3 S pz 54 -0.617472 2 S py 91 0.617454 3 S py 55 -0.593902 2 S pz 92 0.593885 3 S pz 64 -0.482002 2 S py 101 0.481989 3 S py Vector 112 Occ=0.000000D+00 E= 1.715206D+01 MO Center= 2.0D-05, 1.9D-02, 1.9D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984349 2 S px 93 0.984350 3 S px 53 -0.857941 2 S px 90 -0.857942 3 S px 63 -0.721586 2 S px 100 -0.721587 3 S px 66 0.504562 2 S px 103 0.504563 3 S px 13 0.395151 1 Pt px 69 -0.274791 2 S px Vector 113 Occ=0.000000D+00 E= 1.736404D+01 MO Center= 1.4D-05, 1.9D-02, 1.8D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001677 2 S px 93 1.001676 3 S px 31 0.913783 1 Pt dxx 52 -0.877172 2 S s 89 -0.877172 3 S s 53 0.859849 2 S px 90 -0.859848 3 S px 63 0.806506 2 S px 100 -0.806505 3 S px 66 -0.771495 2 S px Vector 114 Occ=0.000000D+00 E= 4.935451D+01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100904 1 Pt pz 11 2.984471 1 Pt py 9 2.351612 1 Pt pz 8 -2.263314 1 Pt py 44 2.015159 1 Pt fyyz 46 2.015125 1 Pt fzzz 39 2.001443 1 Pt fxxz 43 -1.939460 1 Pt fyyy 45 -1.939499 1 Pt fyzz 38 -1.926293 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935474D+01 MO Center= 1.7D-05, 5.4D-03, 5.2D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100872 1 Pt py 12 2.984441 1 Pt pz 8 -2.351614 1 Pt py 9 -2.263316 1 Pt pz 43 -2.015186 1 Pt fyyy 45 -2.015219 1 Pt fyzz 38 -2.001470 1 Pt fxxy 44 -1.939556 1 Pt fyyz 46 -1.939519 1 Pt fzzz 39 -1.926319 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026998D+01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121140 1 Pt px 13 3.338157 1 Pt px 7 -3.274296 1 Pt px 40 -3.156779 1 Pt fxyy 42 -3.156780 1 Pt fxzz 37 -3.048923 1 Pt fxxx 16 -0.443011 1 Pt px 59 -0.345168 2 S s 96 0.345168 3 S s 52 0.236822 2 S s Vector 117 Occ=0.000000D+00 E= 7.955827D+01 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390042 1 Pt s 2 -9.888205 1 Pt s 19 -9.581132 1 Pt dxx 22 -9.593414 1 Pt dyy 24 -9.593414 1 Pt dzz 3 -9.029727 1 Pt s 1 4.699929 1 Pt s 5 -1.058591 1 Pt s 6 -0.705793 1 Pt s 31 0.329852 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942347D+02 MO Center= 5.3D-05, 1.9D-02, 1.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378228 2 S s 85 1.378250 3 S s 49 -1.226931 2 S s 86 -1.226950 3 S s 47 -1.098506 2 S s 84 -1.098523 3 S s 51 0.832440 2 S s 88 0.832453 3 S s 5 0.612436 1 Pt s 50 0.610492 2 S s Vector 119 Occ=0.000000D+00 E= 1.942519D+02 MO Center= -1.9D-05, 1.9D-02, 1.9D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378403 2 S s 85 -1.378381 3 S s 49 -1.227800 2 S s 86 1.227781 3 S s 47 -1.098555 2 S s 84 1.098538 3 S s 51 0.827567 2 S s 88 -0.827554 3 S s 50 0.607862 2 S s 87 -0.607852 3 S s Vector 120 Occ=0.000000D+00 E= 2.982060D+02 MO Center= 1.7D-05, 5.3D-03, 5.1D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.690136 1 Pt s 2 -4.557555 1 Pt s 19 -3.883847 1 Pt dxx 22 -3.888054 1 Pt dyy 24 -3.888054 1 Pt dzz 3 -3.530660 1 Pt s 1 3.417344 1 Pt s 5 -0.514770 1 Pt s 6 -0.286059 1 Pt s 28 0.152708 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 10 7 9 5 6 overlap 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.930 0.930 0.992 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.992 0.999 0.999 0.928 0.928 0.994 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.995 0.997 0.997 0.996 0.996 0.996 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.997 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.997 0.997 0.980 0.982 0.971 0.969 0.963 0.983 0.999 0.998 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.996 0.998 0.997 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.997 0.999 0.998 0.967 0.967 1.000 1.000 0.962 0.968 0.993 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) center of mass -------------- x = 0.00003224 y = 0.01655516 z = 0.01593180 moments of inertia (a.u.) ------------------ 0.064108601191 0.000164093781 0.000157915029 0.000164093781 1229.721885015897 -0.032030705467 0.000157915029 -0.032030705467 1229.724344360480 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000036 -0.000837 -0.000742 0.001615 1 0 1 0 0.022876 -0.719515 -0.602024 1.344415 1 0 0 1 0.022015 -0.692422 -0.579356 1.293793 2 2 0 0 -18.675689 -353.861495 -280.196838 615.382644 2 1 1 0 0.000027 0.000056 0.000009 -0.000039 2 1 0 1 0.000026 0.000054 0.000009 -0.000037 2 0 2 0 -32.670531 -19.129097 -13.585546 0.044112 2 0 1 1 0.001086 -0.022441 -0.018924 0.042451 2 0 0 2 -32.670614 -19.127373 -13.584093 0.040853 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000032 0.010062 0.009683 -0.000000 -0.000052 -0.000050 2 S -4.385251 0.036354 0.034985 0.000060 0.000026 0.000025 3 S 4.385315 0.036353 0.034984 -0.000060 0.000026 0.000025 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.03 | 0.76 | ---------------------------------------- | WALL | 0.04 | 0.86 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 9 -915.43300687 -1.7D-06 0.00006 0.00004 0.00459 0.00810 194.2 ok ok NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 195.5 Time prior to 1st pass: 195.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4330008869 -1.08D+03 4.44D-05 6.25D-05 196.5 4.58D-05 3.13D-06 d= 0,ls=0.0,diis 2 -915.4330069299 -6.04D-06 6.66D-06 1.02D-07 197.4 1.53D-05 1.69D-07 d= 0,ls=0.0,diis 3 -915.4330075372 -6.07D-07 3.63D-06 6.82D-08 198.3 6.63D-06 7.64D-08 Total DFT energy = -915.433007537168 One electron energy = -1616.073138109244 Coulomb energy = 602.852317452309 Exchange-Corr. energy = -62.736868039360 Nuclear repulsion energy = 160.524681159127 Numeric. integr. density = 48.999999992905 Total iterative time = 3.0s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914952D+01 MO Center= 2.1D+00, 1.8D-02, 1.7D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.641618 3 S s 84 0.403016 3 S s 48 -0.127527 2 S s 47 -0.080103 2 S s Vector 2 Occ=1.000000D+00 E=-8.914952D+01 MO Center= -2.1D+00, 1.8D-02, 1.7D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.641618 2 S s 47 0.403016 2 S s 85 0.127527 3 S s 84 0.080103 3 S s Vector 3 Occ=1.000000D+00 E=-8.228881D+00 MO Center= 5.2D-01, 1.8D-02, 1.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.460675 3 S s 86 0.408669 3 S s 50 -0.367019 2 S s 49 -0.325597 2 S s 85 -0.250856 3 S s 48 0.199864 2 S s 84 -0.093587 3 S s 47 0.074564 2 S s Vector 4 Occ=1.000000D+00 E=-8.228880D+00 MO Center= -5.2D-01, 1.8D-02, 1.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.460735 2 S s 49 0.408676 2 S s 87 0.367095 3 S s 86 0.325606 3 S s 48 -0.250857 2 S s 85 -0.199865 3 S s 47 -0.093587 2 S s 84 -0.074564 3 S s Vector 5 Occ=1.000000D+00 E=-6.195896D+00 MO Center= 9.7D-01, 1.8D-02, 1.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.429849 3 S pz 94 0.412190 3 S py 58 0.274907 2 S pz 57 -0.263619 2 S py 92 -0.230195 3 S pz 91 0.220738 3 S py 55 0.147221 2 S pz 54 -0.141176 2 S py 102 -0.036119 3 S pz 101 0.034635 3 S py Vector 6 Occ=1.000000D+00 E=-6.195896D+00 MO Center= 1.0D+00, 1.8D-02, 1.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.431418 3 S py 95 0.413709 3 S pz 57 -0.272386 2 S py 58 -0.261179 2 S pz 91 0.231036 3 S py 92 0.221552 3 S pz 54 -0.145871 2 S py 55 -0.139869 2 S pz 101 0.036250 3 S py 102 0.034762 3 S pz Vector 7 Occ=1.000000D+00 E=-6.195896D+00 MO Center= -9.7D-01, 1.8D-02, 1.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.429844 2 S pz 57 0.412202 2 S py 95 -0.274897 3 S pz 94 0.263640 3 S py 55 -0.230190 2 S pz 54 0.220743 2 S py 92 -0.147212 3 S pz 91 0.141184 3 S py 65 -0.036102 2 S pz 64 0.034620 2 S py Vector 8 Occ=1.000000D+00 E=-6.195895D+00 MO Center= -1.0D+00, 1.8D-02, 1.7D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.431413 2 S py 58 0.413721 2 S pz 94 0.272376 3 S py 95 0.261200 3 S pz 54 0.231031 2 S py 55 0.221556 2 S pz 91 0.145862 3 S py 92 0.139877 3 S pz 64 0.036234 2 S py 65 0.034748 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182328D+00 MO Center= 8.4D-02, 1.8D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.508868 3 S px 56 0.490761 2 S px 90 -0.272477 3 S px 53 0.262783 2 S px 100 -0.043256 3 S px 63 0.041740 2 S px Vector 10 Occ=1.000000D+00 E=-6.182320D+00 MO Center= -8.4D-02, 1.8D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.508976 2 S px 93 0.490872 3 S px 53 0.272467 2 S px 90 0.262773 3 S px 63 0.042637 2 S px 100 0.041097 3 S px Vector 11 Occ=1.000000D+00 E=-4.201029D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032327 1 Pt s 2 -0.902035 1 Pt s 4 0.308755 1 Pt s 1 0.305197 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451090D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489616 1 Pt px 7 0.457790 1 Pt px 13 0.122869 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.430768D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355328 1 Pt py 12 0.341959 1 Pt pz 8 0.331129 1 Pt py 9 0.318672 1 Pt pz 14 0.086137 1 Pt py 15 0.082897 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430759D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355327 1 Pt pz 11 -0.341959 1 Pt py 9 0.331129 1 Pt pz 8 -0.318671 1 Pt py 15 0.086138 1 Pt pz 14 -0.082897 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767815D-01 MO Center= 4.8D-05, 1.7D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509726 2 S s 88 0.509734 3 S s 50 -0.256900 2 S s 87 -0.256904 3 S s 52 0.200002 2 S s 89 0.200005 3 S s 49 -0.156136 2 S s 86 -0.156138 3 S s 3 -0.119842 1 Pt s 25 0.091759 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.614022D-01 MO Center= -1.4D-05, 1.7D-02, 1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530312 2 S s 88 -0.530304 3 S s 50 -0.265785 2 S s 87 0.265782 3 S s 52 0.198498 2 S s 89 -0.198496 3 S s 49 -0.161685 2 S s 86 0.161683 3 S s 48 0.075076 2 S s 85 -0.075075 3 S s Vector 17 Occ=1.000000D+00 E=-6.365451D-01 MO Center= 2.2D-05, 1.4D-02, 1.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.366865 1 Pt dxx 66 0.308622 2 S px 103 -0.308623 3 S px 25 0.243819 1 Pt dxx 3 -0.223513 1 Pt s 22 -0.197741 1 Pt dyy 24 -0.197742 1 Pt dzz 63 0.153544 2 S px 100 -0.153545 3 S px 51 -0.147469 2 S s Vector 18 Occ=1.000000D+00 E=-6.035134D-01 MO Center= 2.0D-05, 1.3D-02, 1.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.567117 1 Pt dxy 21 0.545815 1 Pt dxz 26 0.296057 1 Pt dxy 27 0.284937 1 Pt dxz 67 -0.220600 2 S py 104 0.220601 3 S py 68 -0.212314 2 S pz 105 0.212315 3 S pz 64 -0.106634 2 S py 101 0.106635 3 S py Vector 19 Occ=1.000000D+00 E=-6.035048D-01 MO Center= 2.3D-05, 1.3D-02, 1.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.567080 1 Pt dxz 20 0.545779 1 Pt dxy 27 -0.296045 1 Pt dxz 26 0.284925 1 Pt dxy 68 0.220658 2 S pz 105 -0.220659 3 S pz 67 -0.212370 2 S py 104 0.212371 3 S py 65 0.106662 2 S pz 102 -0.106663 3 S pz Vector 20 Occ=1.000000D+00 E=-5.576395D-01 MO Center= 9.6D-06, 1.9D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.325701 2 S pz 105 -0.325700 3 S pz 67 0.313439 2 S py 104 0.313438 3 S py 65 -0.156998 2 S pz 102 -0.156997 3 S pz 64 0.151087 2 S py 101 0.151086 3 S py 71 -0.127507 2 S pz 108 -0.127506 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576363D-01 MO Center= 1.6D-05, 1.9D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325731 2 S py 104 0.325731 3 S py 68 0.313468 2 S pz 105 0.313467 3 S pz 64 0.157014 2 S py 101 0.157014 3 S py 65 0.151102 2 S pz 102 0.151102 3 S pz 70 0.127514 2 S py 107 0.127514 3 S py Vector 22 Occ=1.000000D+00 E=-5.412409D-01 MO Center= 2.3D-05, 6.5D-03, 6.3D-03, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.605689 1 Pt dyy 24 -0.605689 1 Pt dzz 28 0.297469 1 Pt dyy 30 -0.297469 1 Pt dzz 34 0.099944 1 Pt dyy 36 -0.099944 1 Pt dzz 23 -0.046469 1 Pt dyz Vector 23 Occ=1.000000D+00 E=-5.371757D-01 MO Center= 1.5D-05, 1.9D-02, 1.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.444522 2 S px 103 0.444522 3 S px 63 0.209303 2 S px 100 0.209303 3 S px 69 0.165466 2 S px 106 0.165466 3 S px 16 -0.157313 1 Pt px 10 0.149689 1 Pt px 56 -0.144565 2 S px 93 -0.144565 3 S px Vector 24 Occ=1.000000D+00 E=-4.933447D-01 MO Center= 1.3D-05, 1.3D-02, 1.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.654809 1 Pt dxz 20 0.630743 1 Pt dxy 27 -0.322438 1 Pt dxz 26 0.310587 1 Pt dxy 68 -0.249464 2 S pz 105 0.249464 3 S pz 67 0.240296 2 S py 104 -0.240295 3 S py 65 -0.122536 2 S pz 102 0.122535 3 S pz Vector 25 Occ=1.000000D+00 E=-4.933422D-01 MO Center= 1.1D-05, 1.1D-02, 1.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.654772 1 Pt dxy 21 0.630707 1 Pt dxz 26 0.322423 1 Pt dxy 27 0.310573 1 Pt dxz 67 0.249404 2 S py 104 -0.249401 3 S py 68 0.240238 2 S pz 105 -0.240235 3 S pz 64 0.122507 2 S py 101 -0.122506 3 S py Vector 26 Occ=1.000000D+00 E=-4.883412D-01 MO Center= 1.6D-05, 8.6D-03, 8.3D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500375 1 Pt s 19 -0.501501 1 Pt dxx 3 -0.392785 1 Pt s 25 -0.248550 1 Pt dxx 22 0.235283 1 Pt dyy 24 0.235291 1 Pt dzz 2 0.230640 1 Pt s 6 0.200828 1 Pt s 28 0.138510 1 Pt dyy 30 0.138514 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.153776D-01 MO Center= 1.9D-05, 8.0D-03, 7.7D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170612 1 Pt dyz 29 0.599511 1 Pt dyz 35 0.265402 1 Pt dyz 82 0.026689 2 S dyz 119 0.026689 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.243966D-01 MO Center= 1.7D-05, 1.3D-03, 1.2D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.136680 1 Pt s 5 0.700792 1 Pt s 3 -0.355132 1 Pt s 19 0.335941 1 Pt dxx 69 -0.333568 2 S px 106 0.333568 3 S px 66 -0.315116 2 S px 103 0.315116 3 S px 52 -0.239189 2 S s 89 -0.239189 3 S s Vector 29 Occ=0.000000D+00 E=-1.803662D-01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743235 1 Pt pz 17 0.715192 1 Pt py 15 -0.231975 1 Pt pz 14 0.223222 1 Pt py 12 0.198313 1 Pt pz 11 -0.190830 1 Pt py 80 -0.117974 2 S dxz 117 0.117974 3 S dxz 71 0.113546 2 S pz 79 0.113522 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.803568D-01 MO Center= 1.8D-05, 2.2D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.743181 1 Pt py 18 0.715140 1 Pt pz 14 0.231921 1 Pt py 15 0.223170 1 Pt pz 11 -0.198275 1 Pt py 12 -0.190794 1 Pt pz 79 0.117915 2 S dxy 116 -0.117915 3 S dxy 70 -0.113560 2 S py 80 0.113466 2 S dxz Vector 31 Occ=0.000000D+00 E=-1.205796D-01 MO Center= 3.1D-05, 9.1D-03, 8.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.499462 2 S s 96 -1.499472 3 S s 16 0.529185 1 Pt px 69 0.309376 2 S px 106 0.309379 3 S px 51 -0.297876 2 S s 88 0.297877 3 S s 52 -0.265252 2 S s 89 0.265253 3 S s 50 0.099465 2 S s Vector 32 Occ=0.000000D+00 E=-1.116822D-01 MO Center= 3.9D-06, 1.5D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.482717 2 S s 96 1.482709 3 S s 31 -0.738161 1 Pt dxx 4 -0.646416 1 Pt s 34 -0.486909 1 Pt dyy 36 -0.486909 1 Pt dzz 69 0.482397 2 S px 106 -0.482395 3 S px 3 0.398688 1 Pt s 6 -0.398272 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.086652D-02 MO Center= 4.2D-05, 6.1D-03, 6.0D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.824406 2 S py 98 0.824411 3 S py 62 0.788646 2 S pz 99 0.788651 3 S pz 17 -0.599290 1 Pt py 18 -0.573297 1 Pt pz 70 -0.201768 2 S py 107 -0.201770 3 S py 71 -0.193016 2 S pz 108 -0.193017 3 S pz Vector 34 Occ=0.000000D+00 E=-7.086236D-02 MO Center= 3.7D-05, 2.2D-02, 2.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.824898 2 S pz 99 -0.824903 3 S pz 61 0.789123 2 S py 98 0.789128 3 S py 18 0.599481 1 Pt pz 17 -0.573481 1 Pt py 71 0.201936 2 S pz 108 0.201937 3 S pz 70 -0.193178 2 S py 107 -0.193180 3 S py Vector 35 Occ=0.000000D+00 E=-6.438570D-02 MO Center= 1.5D-05, 4.0D-02, 3.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.424354 1 Pt s 60 -1.387508 2 S px 97 1.387511 3 S px 59 -0.440755 2 S s 96 -0.440758 3 S s 69 0.404140 2 S px 106 -0.404140 3 S px 52 0.319014 2 S s 89 0.319015 3 S s 66 0.152977 2 S px Vector 36 Occ=0.000000D+00 E=-6.235556D-02 MO Center= 1.3D-05, 2.2D-02, 2.2D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.796195 2 S py 98 -0.796192 3 S py 62 0.759257 2 S pz 99 -0.759255 3 S pz 70 -0.227693 2 S py 107 0.227693 3 S py 71 -0.217130 2 S pz 108 0.217129 3 S pz 67 -0.114695 2 S py 104 0.114695 3 S py Vector 37 Occ=0.000000D+00 E=-6.235331D-02 MO Center= -3.1D-06, 1.8D-02, 1.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.796257 2 S pz 99 0.796250 3 S pz 61 0.759317 2 S py 98 -0.759311 3 S py 71 0.227759 2 S pz 108 -0.227757 3 S pz 70 -0.217193 2 S py 107 0.217192 3 S py 68 0.114708 2 S pz 105 -0.114707 3 S pz Vector 38 Occ=0.000000D+00 E=-5.353096D-02 MO Center= -2.3D-06, 2.7D-02, 2.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983824 2 S s 96 -1.983822 3 S s 16 1.823285 1 Pt px 60 1.740006 2 S px 97 1.739999 3 S px 52 0.225504 2 S s 89 -0.225507 3 S s 78 -0.204543 2 S dxx 115 0.204544 3 S dxx 69 0.190293 2 S px Vector 39 Occ=0.000000D+00 E= 2.367809D-02 MO Center= 1.7D-05, -1.1D-02, -1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.674685 1 Pt px 59 4.240698 2 S s 96 -4.240709 3 S s 69 1.728045 2 S px 106 1.728044 3 S px 52 1.415558 2 S s 89 -1.415555 3 S s 60 0.670391 2 S px 97 0.670398 3 S px 78 -0.256434 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.092714D-02 MO Center= 1.9D-05, 1.1D-02, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.790853 1 Pt dyy 36 -0.790851 1 Pt dzz 81 0.274573 2 S dyy 83 -0.274573 2 S dzz 118 0.274574 3 S dyy 120 -0.274574 3 S dzz 28 -0.262915 1 Pt dyy 30 0.262917 1 Pt dzz 22 -0.206225 1 Pt dyy 24 0.206225 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.745646D-02 MO Center= 2.0D-05, 1.1D-02, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543480 1 Pt dyz 82 0.575562 2 S dyz 119 0.575564 3 S dyz 29 -0.557431 1 Pt dyz 23 -0.437658 1 Pt dyz 76 0.137072 2 S dyz 113 0.137073 3 S dyz 34 0.030156 1 Pt dyy 36 -0.029052 1 Pt dzz Vector 42 Occ=0.000000D+00 E= 4.692256D-02 MO Center= 1.5D-05, -4.0D-03, -3.8D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.420587 1 Pt s 59 -5.954155 2 S s 96 -5.954136 3 S s 4 -3.387112 1 Pt s 60 -3.190098 2 S px 97 3.190094 3 S px 34 -3.049811 1 Pt dyy 36 -3.049822 1 Pt dzz 31 -2.702787 1 Pt dxx 25 -1.722445 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.884717D-02 MO Center= 1.8D-05, 1.3D-02, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347161 1 Pt dxz 32 1.296475 1 Pt dxy 71 -0.478021 2 S pz 108 0.478021 3 S pz 70 0.460036 2 S py 107 -0.460036 3 S py 27 0.397060 1 Pt dxz 80 0.392420 2 S dxz 117 0.392420 3 S dxz 26 -0.382120 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.887279D-02 MO Center= 2.0D-05, 2.3D-02, 2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.347075 1 Pt dxy 33 1.296392 1 Pt dxz 70 0.477832 2 S py 107 -0.477832 3 S py 71 0.459854 2 S pz 108 -0.459854 3 S pz 26 -0.396931 1 Pt dxy 79 -0.392298 2 S dxy 116 -0.392299 3 S dxy 27 -0.381997 1 Pt dxz Vector 45 Occ=0.000000D+00 E= 1.137261D-01 MO Center= 1.9D-05, 1.8D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.543475 2 S dyy 83 -0.543475 2 S dzz 118 -0.543476 3 S dyy 120 0.543476 3 S dzz 75 0.124854 2 S dyy 77 -0.124854 2 S dzz 112 -0.124855 3 S dyy 114 0.124855 3 S dzz 40 -0.064553 1 Pt fxyy 42 0.064553 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.137931D-01 MO Center= 1.9D-05, 1.8D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.087025 2 S dyz 119 -1.087026 3 S dyz 76 0.249742 2 S dyz 113 -0.249742 3 S dyz 41 -0.124838 1 Pt fxyz Vector 47 Occ=0.000000D+00 E= 1.141960D-01 MO Center= 3.2D-05, 1.7D-02, 1.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.388592 1 Pt s 52 -3.283375 2 S s 89 -3.283381 3 S s 69 -2.620840 2 S px 106 2.620847 3 S px 60 1.992140 2 S px 97 -1.992157 3 S px 6 -1.531857 1 Pt s 4 -1.459405 1 Pt s 31 1.435415 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271334D-01 MO Center= 1.3D-06, 1.5D-02, 1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.680660 2 S s 96 -2.680655 3 S s 16 2.428075 1 Pt px 60 2.328129 2 S px 97 2.328116 3 S px 69 -1.162750 2 S px 106 -1.162731 3 S px 52 -0.816650 2 S s 89 0.816628 3 S s 13 -0.775639 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.315051D-01 MO Center= 2.5D-05, 1.8D-02, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.264752 2 S pz 108 -1.264757 3 S pz 70 1.227288 2 S py 107 1.227293 3 S py 62 0.862729 2 S pz 99 0.862733 3 S pz 61 -0.837175 2 S py 98 -0.837179 3 S py 68 0.422244 2 S pz 105 0.422245 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315062D-01 MO Center= 2.5D-05, 3.6D-02, 3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.264410 2 S py 107 1.264415 3 S py 71 1.226962 2 S pz 108 1.226967 3 S pz 61 -0.862701 2 S py 98 -0.862706 3 S py 62 -0.837149 2 S pz 99 -0.837153 3 S pz 67 -0.422101 2 S py 104 -0.422103 3 S py Vector 51 Occ=0.000000D+00 E= 1.572224D-01 MO Center= 9.1D-06, 1.8D-02, 1.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.454488 2 S pz 108 1.454484 3 S pz 70 1.406533 2 S py 107 -1.406529 3 S py 62 1.148252 2 S pz 99 -1.148248 3 S pz 61 -1.110393 2 S py 98 1.110390 3 S py 68 0.458168 2 S pz 105 -0.458166 3 S pz Vector 52 Occ=0.000000D+00 E= 1.572269D-01 MO Center= 4.6D-06, 2.2D-02, 2.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.454392 2 S py 107 -1.454385 3 S py 71 1.406441 2 S pz 108 -1.406434 3 S pz 61 -1.148129 2 S py 98 1.148127 3 S py 62 -1.110276 2 S pz 99 1.110274 3 S pz 67 -0.458132 2 S py 104 0.458129 3 S py Vector 53 Occ=0.000000D+00 E= 1.654913D-01 MO Center= 5.1D-05, 2.9D-02, 2.8D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.702685 1 Pt s 4 -4.107616 1 Pt s 31 -3.344088 1 Pt dxx 28 -1.964583 1 Pt dyy 30 -1.964509 1 Pt dzz 34 -1.934102 1 Pt dyy 36 -1.934336 1 Pt dzz 25 -1.788207 1 Pt dxx 69 1.766427 2 S px 106 -1.766452 3 S px Vector 54 Occ=0.000000D+00 E= 1.695073D-01 MO Center= 1.7D-05, -9.1D-03, -8.8D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.772094 1 Pt pz 17 0.743034 1 Pt py 80 0.684784 2 S dxz 117 -0.684784 3 S dxz 79 -0.659009 2 S dxy 116 0.659009 3 S dxy 15 0.463129 1 Pt pz 14 -0.445698 1 Pt py 71 0.390064 2 S pz 108 0.390062 3 S pz Vector 55 Occ=0.000000D+00 E= 1.695912D-01 MO Center= 4.2D-06, -1.1D-02, -1.1D-02, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.932901 1 Pt s 17 0.764588 1 Pt py 18 0.735810 1 Pt pz 79 -0.679481 2 S dxy 116 0.679482 3 S dxy 80 -0.653906 2 S dxz 117 0.653908 3 S dxz 4 -0.583786 1 Pt s 14 -0.458997 1 Pt py 15 -0.441721 1 Pt pz Vector 56 Occ=0.000000D+00 E= 1.757087D-01 MO Center= 1.3D-05, 4.0D-02, 3.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.650353 1 Pt dyy 36 -0.650355 1 Pt dzz 81 -0.474810 2 S dyy 83 0.474810 2 S dzz 118 -0.474808 3 S dyy 120 0.474809 3 S dzz 28 -0.179971 1 Pt dyy 30 0.179969 1 Pt dzz 22 -0.125965 1 Pt dyy 24 0.125965 1 Pt dzz Vector 57 Occ=0.000000D+00 E= 1.784508D-01 MO Center= 1.2D-05, 3.3D-02, 3.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.351535 1 Pt dyz 82 -0.935566 2 S dyz 119 -0.935563 3 S dyz 29 -0.400046 1 Pt dyz 23 -0.272960 1 Pt dyz 76 -0.221322 2 S dyz 113 -0.221322 3 S dyz 17 0.045496 1 Pt py 18 0.043786 1 Pt pz 79 -0.042373 2 S dxy Vector 58 Occ=0.000000D+00 E= 1.828365D-01 MO Center= 1.9D-06, 2.6D-02, 2.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.502797 1 Pt px 59 1.997583 2 S s 96 -1.997573 3 S s 69 1.953174 2 S px 106 1.953163 3 S px 52 -0.879712 2 S s 89 0.879706 3 S s 78 0.558481 2 S dxx 115 -0.558478 3 S dxx 66 -0.531858 2 S px Vector 59 Occ=0.000000D+00 E= 3.477591D-01 MO Center= 4.5D-05, -1.2D-02, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.998332 1 Pt px 52 7.781161 2 S s 89 -7.781306 3 S s 59 3.625319 2 S s 96 -3.625107 3 S s 69 2.821687 2 S px 106 2.821729 3 S px 51 -2.090070 2 S s 88 2.090116 3 S s 81 -1.313215 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.497393D-01 MO Center= -1.0D-05, 6.1D-05, 5.9D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.927782 1 Pt s 5 9.232102 1 Pt s 4 -8.220211 1 Pt s 34 -6.296906 1 Pt dyy 36 -6.296910 1 Pt dzz 59 -5.465434 2 S s 96 -5.465587 3 S s 31 -5.084198 1 Pt dxx 25 -3.941176 1 Pt dxx 52 3.719183 2 S s Vector 61 Occ=0.000000D+00 E= 3.762989D-01 MO Center= 1.7D-05, 9.8D-03, 9.5D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.019770 1 Pt pz 14 1.944374 1 Pt py 12 0.843044 1 Pt pz 11 -0.811574 1 Pt py 18 0.733482 1 Pt pz 17 -0.706102 1 Pt py 62 -0.473499 2 S pz 99 -0.473499 3 S pz 39 0.461014 1 Pt fxxz 61 0.455823 2 S py Vector 62 Occ=0.000000D+00 E= 3.763340D-01 MO Center= 1.5D-05, -2.9D-03, -2.8D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.016623 1 Pt py 15 1.941346 1 Pt pz 6 -1.222396 1 Pt s 11 -0.841719 1 Pt py 12 -0.810299 1 Pt pz 17 -0.733346 1 Pt py 18 -0.705971 1 Pt pz 5 -0.621719 1 Pt s 4 0.492399 1 Pt s 61 0.471959 2 S py Vector 63 Occ=0.000000D+00 E= 4.015094D-01 MO Center= 1.6D-05, 1.1D-02, 1.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.153594 1 Pt dxz 32 2.072713 1 Pt dxy 71 -0.946741 2 S pz 108 0.946741 3 S pz 70 0.911185 2 S py 107 -0.911185 3 S py 80 -0.813078 2 S dxz 117 -0.813078 3 S dxz 79 0.782542 2 S dxy 116 0.782542 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.015854D-01 MO Center= 1.8D-05, 2.8D-02, 2.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.153841 1 Pt dxy 33 2.072951 1 Pt dxz 70 0.945782 2 S py 107 -0.945783 3 S py 71 0.910263 2 S pz 108 -0.910263 3 S pz 79 0.812630 2 S dxy 116 0.812630 3 S dxy 80 0.782111 2 S dxz 117 0.782110 3 S dxz Vector 65 Occ=0.000000D+00 E= 4.202222D-01 MO Center= 1.7D-05, 2.4D-02, 2.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.958090 1 Pt s 4 -3.781671 1 Pt s 6 3.049633 1 Pt s 31 -2.963623 1 Pt dxx 28 -1.716520 1 Pt dyy 30 -1.716520 1 Pt dzz 34 -1.451430 1 Pt dyy 36 -1.451433 1 Pt dzz 25 -1.272148 1 Pt dxx 69 -0.816005 2 S px Vector 66 Occ=0.000000D+00 E= 5.448838D-01 MO Center= 1.8D-05, 6.9D-03, 6.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.955107 2 S s 89 -8.955103 3 S s 31 8.653553 1 Pt dxx 6 -3.802417 1 Pt s 69 -3.262766 2 S px 106 3.262765 3 S px 5 3.036535 1 Pt s 60 1.634844 2 S px 97 -1.634844 3 S px 51 1.589572 2 S s Vector 67 Occ=0.000000D+00 E= 7.122420D-01 MO Center= 1.7D-05, 1.0D-02, 9.9D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.543929 1 Pt px 52 3.076380 2 S s 89 -3.076379 3 S s 69 1.580672 2 S px 106 1.580671 3 S px 10 -1.348683 1 Pt px 16 1.159723 1 Pt px 51 -1.042527 2 S s 88 1.042526 3 S s 37 -0.833134 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.241304D-01 MO Center= 1.7D-05, 8.2D-03, 7.9D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.845264 1 Pt s 4 -23.262513 1 Pt s 6 14.531803 1 Pt s 25 -12.281903 1 Pt dxx 28 -11.906436 1 Pt dyy 30 -11.906435 1 Pt dzz 31 -9.329464 1 Pt dxx 34 -8.285955 1 Pt dyy 36 -8.285955 1 Pt dzz 3 4.516217 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107382D+00 MO Center= 1.8D-05, 8.5D-03, 8.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442936 1 Pt dyy 30 -1.442935 1 Pt dzz 22 -0.948815 1 Pt dyy 24 0.948814 1 Pt dzz 34 -0.689786 1 Pt dyy 36 0.689787 1 Pt dzz 29 -0.110705 1 Pt dyz 23 0.072795 1 Pt dyz 35 0.052922 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.126994D+00 MO Center= 1.7D-05, 8.5D-03, 8.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873714 1 Pt dyz 23 -1.914725 1 Pt dyz 35 -1.364499 1 Pt dyz 28 0.055459 1 Pt dyy 30 -0.054779 1 Pt dzz 22 -0.036769 1 Pt dyy 24 0.036681 1 Pt dzz 82 0.034380 2 S dyz 119 0.034380 3 S dyz 36 0.026432 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.130351D+00 MO Center= 2.1D-05, 5.6D-03, 5.4D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.996615 2 S s 89 -5.996632 3 S s 16 3.720752 1 Pt px 81 -1.896525 2 S dyy 83 -1.896525 2 S dzz 118 1.896531 3 S dyy 120 1.896530 3 S dzz 78 -1.736736 2 S dxx 115 1.736741 3 S dxx 69 1.299033 2 S px Vector 72 Occ=0.000000D+00 E= 1.143968D+00 MO Center= 1.8D-05, 1.2D-02, 1.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.123991 1 Pt dxz 26 2.044225 1 Pt dxy 21 1.333333 1 Pt dxz 33 1.312142 1 Pt dxz 20 -1.283259 1 Pt dxy 32 -1.262865 1 Pt dxy 68 0.254184 2 S pz 105 -0.254185 3 S pz 67 -0.244639 2 S py 104 0.244639 3 S py Vector 73 Occ=0.000000D+00 E= 1.144024D+00 MO Center= 1.5D-05, 2.1D-02, 2.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.120685 1 Pt dxy 27 2.041043 1 Pt dxz 20 -1.331017 1 Pt dxy 32 -1.311104 1 Pt dxy 21 -1.281031 1 Pt dxz 33 -1.261866 1 Pt dxz 52 -0.328801 2 S s 89 0.328670 3 S s 16 -0.253324 1 Pt px 67 -0.254021 2 S py Vector 74 Occ=0.000000D+00 E= 1.165337D+00 MO Center= 1.5D-05, 2.0D-02, 1.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.525559 1 Pt fxxy 39 1.467833 1 Pt fxxz 43 -0.407881 1 Pt fyyy 46 -0.406245 1 Pt fzzz 67 0.404061 2 S py 104 0.404062 3 S py 64 -0.387019 2 S py 68 0.388772 2 S pz 101 -0.387020 3 S py 105 0.388772 3 S pz Vector 75 Occ=0.000000D+00 E= 1.165351D+00 MO Center= 1.6D-05, 1.1D-02, 1.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.526015 1 Pt fxxz 38 1.468271 1 Pt fxxy 43 -0.406452 1 Pt fyyy 46 0.408086 1 Pt fzzz 68 -0.404277 2 S pz 105 -0.404277 3 S pz 65 0.387247 2 S pz 67 0.388979 2 S py 102 0.387247 3 S pz 104 0.388979 3 S py Vector 76 Occ=0.000000D+00 E= 1.173583D+00 MO Center= 1.7D-05, 5.7D-03, 5.5D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.926015 1 Pt fxyy 42 -1.926015 1 Pt fxzz 41 -0.147768 1 Pt fxyz 75 0.058673 2 S dyy 77 -0.058673 2 S dzz 112 -0.058673 3 S dyy 114 0.058673 3 S dzz 27 0.029591 1 Pt dxz 26 -0.028478 1 Pt dxy Vector 77 Occ=0.000000D+00 E= 1.192267D+00 MO Center= 1.7D-05, 6.6D-03, 6.4D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.851353 1 Pt fxyz 76 0.120415 2 S dyz 113 -0.120415 3 S dyz 40 0.073744 1 Pt fxyy 42 -0.073997 1 Pt fxzz Vector 78 Occ=0.000000D+00 E= 1.207430D+00 MO Center= 2.4D-05, 1.4D-02, 1.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.773850 1 Pt fyyz 45 1.584644 1 Pt fyzz 5 0.909400 1 Pt s 6 0.870074 1 Pt s 4 -0.643067 1 Pt s 46 -0.549606 1 Pt fzzz 52 0.505107 2 S s 89 0.505531 3 S s 43 -0.484927 1 Pt fyyy 25 -0.354541 1 Pt dxx Vector 79 Occ=0.000000D+00 E= 1.207441D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778581 1 Pt fyzz 44 -1.588966 1 Pt fyyz 43 -0.550250 1 Pt fyyy 46 0.485398 1 Pt fzzz 39 0.257942 1 Pt fxxz 38 -0.248342 1 Pt fxxy 68 0.080666 2 S pz 105 0.080666 3 S pz 67 -0.077664 2 S py 104 -0.077664 3 S py Vector 80 Occ=0.000000D+00 E= 1.210071D+00 MO Center= 1.2D-05, -3.1D-03, -3.0D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.537563 1 Pt s 6 12.122529 1 Pt s 4 -8.851071 1 Pt s 52 6.884027 2 S s 89 6.884003 3 S s 25 -4.940964 1 Pt dxx 34 -4.389555 1 Pt dyy 36 -4.389563 1 Pt dzz 31 -4.344283 1 Pt dxx 28 -3.904171 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320358D+00 MO Center= 1.7D-05, 1.7D-02, 1.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712928 2 S s 89 -5.712928 3 S s 16 2.007368 1 Pt px 78 -1.911509 2 S dxx 115 1.911509 3 S dxx 81 -1.898494 2 S dyy 83 -1.898494 2 S dzz 118 1.898493 3 S dyy 120 1.898493 3 S dzz 50 -0.772296 2 S s Vector 82 Occ=0.000000D+00 E= 1.416022D+00 MO Center= 3.4D-05, 1.7D-02, 1.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993464 2 S pz 105 0.993471 3 S pz 67 0.955914 2 S py 104 -0.955921 3 S py 65 0.881270 2 S pz 102 -0.881276 3 S pz 64 -0.847960 2 S py 101 0.847967 3 S py 71 0.842257 2 S pz 108 -0.842262 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416031D+00 MO Center= 3.4D-05, 1.7D-02, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993431 2 S py 104 -0.993439 3 S py 68 0.955882 2 S pz 105 -0.955890 3 S pz 64 -0.881237 2 S py 101 0.881244 3 S py 65 -0.847929 2 S pz 102 0.847935 3 S pz 70 -0.842218 2 S py 107 0.842223 3 S py Vector 84 Occ=0.000000D+00 E= 1.436176D+00 MO Center= -3.7D-07, 1.8D-02, 1.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.924161 2 S py 104 -0.924153 3 S py 68 -0.889598 2 S pz 105 -0.889589 3 S pz 38 0.846748 1 Pt fxxy 39 0.815079 1 Pt fxxz 64 0.818220 2 S py 101 0.818213 3 S py 65 0.787619 2 S pz 102 0.787612 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436186D+00 MO Center= 2.1D-08, 1.6D-02, 1.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924124 2 S pz 105 0.924116 3 S pz 67 -0.889562 2 S py 104 -0.889554 3 S py 39 -0.846875 1 Pt fxxz 38 0.815202 1 Pt fxxy 65 -0.818187 2 S pz 102 -0.818180 3 S pz 64 0.787587 2 S py 101 0.787580 3 S py Vector 86 Occ=0.000000D+00 E= 1.530107D+00 MO Center= 1.7D-05, 1.0D-02, 1.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.589379 1 Pt s 4 -11.435670 1 Pt s 31 -8.110462 1 Pt dxx 6 7.893144 1 Pt s 52 6.845030 2 S s 89 6.845026 3 S s 28 -6.396715 1 Pt dyy 30 -6.396715 1 Pt dzz 25 -3.895867 1 Pt dxx 34 -3.644776 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.724987D+00 MO Center= 1.9D-05, 1.5D-02, 1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.003905 2 S s 89 -3.003911 3 S s 16 1.468852 1 Pt px 69 1.415532 2 S px 106 1.415534 3 S px 66 -1.278467 2 S px 103 -1.278469 3 S px 81 -1.024118 2 S dyy 83 -1.024119 2 S dzz 118 1.024119 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807424D+00 MO Center= 1.5D-05, 1.6D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.591610 1 Pt s 4 -5.441270 1 Pt s 28 -3.683501 1 Pt dyy 30 -3.683504 1 Pt dzz 6 3.025147 1 Pt s 34 -1.894578 1 Pt dyy 36 -1.894578 1 Pt dzz 31 -1.802560 1 Pt dxx 25 -1.686703 1 Pt dxx 52 1.527073 2 S s Vector 89 Occ=0.000000D+00 E= 1.817066D+00 MO Center= 5.9D-05, 1.8D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674477 2 S dyy 77 -0.674477 2 S dzz 112 -0.674490 3 S dyy 114 0.674490 3 S dzz 81 -0.423418 2 S dyy 83 0.423418 2 S dzz 118 0.423426 3 S dyy 120 -0.423426 3 S dzz 40 -0.193511 1 Pt fxyy 42 0.193511 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817175D+00 MO Center= 6.0D-05, 1.8D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.348678 2 S dyz 113 -1.348703 3 S dyz 82 -0.846784 2 S dyz 119 0.846800 3 S dyz 41 -0.396569 1 Pt fxyz 75 0.025830 2 S dyy 77 -0.025892 2 S dzz 112 -0.025830 3 S dyy 114 0.025892 3 S dzz Vector 91 Occ=0.000000D+00 E= 1.829729D+00 MO Center= -2.5D-05, 1.8D-02, 1.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677487 2 S dyy 77 -0.677487 2 S dzz 112 0.677474 3 S dyy 114 -0.677475 3 S dzz 81 -0.436378 2 S dyy 83 0.436380 2 S dzz 118 -0.436371 3 S dyy 120 0.436372 3 S dzz 34 0.121550 1 Pt dyy 36 -0.121546 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829733D+00 MO Center= -2.6D-05, 1.8D-02, 1.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354965 2 S dyz 113 1.354940 3 S dyz 82 -0.872777 2 S dyz 119 -0.872761 3 S dyz 35 0.243705 1 Pt dyz 29 -0.120214 1 Pt dyz 23 0.040352 1 Pt dyz 75 0.025735 2 S dyy 77 -0.025735 2 S dzz 112 0.025735 3 S dyy Vector 93 Occ=0.000000D+00 E= 1.933482D+00 MO Center= 2.3D-05, 1.7D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941824 2 S dxz 111 0.941826 3 S dxz 73 0.906368 2 S dxy 110 -0.906370 3 S dxy 39 -0.782023 1 Pt fxxz 38 0.752583 1 Pt fxxy 80 0.675397 2 S dxz 117 -0.675399 3 S dxz 79 -0.649971 2 S dxy 116 0.649973 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.933536D+00 MO Center= 2.3D-05, 1.7D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.941700 2 S dxy 110 -0.941702 3 S dxy 74 0.906248 2 S dxz 111 -0.906251 3 S dxz 38 0.781730 1 Pt fxxy 39 0.752301 1 Pt fxxz 79 -0.675389 2 S dxy 116 0.675391 3 S dxy 80 -0.649963 2 S dxz 117 0.649965 3 S dxz Vector 95 Occ=0.000000D+00 E= 1.998499D+00 MO Center= 1.1D-05, 1.7D-02, 1.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990967 2 S dxz 111 -0.990965 3 S dxz 73 0.953781 2 S dxy 110 0.953779 3 S dxy 80 0.828949 2 S dxz 117 0.828947 3 S dxz 79 -0.797842 2 S dxy 116 -0.797841 3 S dxy 33 0.628118 1 Pt dxz 32 -0.604548 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998511D+00 MO Center= 1.1D-05, 1.7D-02, 1.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990927 2 S dxy 110 0.990925 3 S dxy 74 0.953743 2 S dxz 111 0.953740 3 S dxz 79 -0.828930 2 S dxy 116 -0.828928 3 S dxy 80 -0.797824 2 S dxz 117 -0.797823 3 S dxz 32 -0.628323 1 Pt dxy 33 -0.604745 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190376D+00 MO Center= 1.7D-05, 8.7D-03, 8.4D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.255345 1 Pt pz 14 3.174021 1 Pt py 44 1.973127 1 Pt fyyz 46 1.958328 1 Pt fzzz 45 -1.925634 1 Pt fyzz 43 -1.908806 1 Pt fyyy 39 1.760557 1 Pt fxxz 38 -1.716578 1 Pt fxxy 12 0.659427 1 Pt pz 11 -0.642953 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190379D+00 MO Center= 1.9D-05, 7.5D-03, 7.2D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.255089 1 Pt py 15 3.173777 1 Pt pz 45 -1.972940 1 Pt fyzz 43 -1.958161 1 Pt fyyy 44 -1.925453 1 Pt fyyz 46 -1.908648 1 Pt fzzz 38 -1.760610 1 Pt fxxy 39 -1.716628 1 Pt fxxz 11 -0.659365 1 Pt py 12 -0.642895 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203861D+00 MO Center= 1.8D-05, 1.6D-02, 1.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926916 1 Pt px 13 1.418306 1 Pt px 52 1.327724 2 S s 89 -1.327728 3 S s 59 1.050622 2 S s 96 -1.050621 3 S s 51 -0.801351 2 S s 78 0.797689 2 S dxx 88 0.801352 3 S s 115 -0.797690 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352480D+00 MO Center= 1.5D-05, 1.3D-02, 1.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.523453 1 Pt s 4 -4.558163 1 Pt s 28 -3.368241 1 Pt dyy 30 -3.368244 1 Pt dzz 52 -2.484008 2 S s 89 -2.484006 3 S s 6 1.732319 1 Pt s 66 -1.727990 2 S px 103 1.727989 3 S px 34 -1.487937 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506710D+00 MO Center= 1.8D-05, 9.0D-03, 8.7D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.130538 1 Pt px 40 -3.985936 1 Pt fxyy 42 -3.985941 1 Pt fxzz 37 -2.960042 1 Pt fxxx 10 -1.799625 1 Pt px 16 -0.815748 1 Pt px 66 0.661534 2 S px 103 0.661535 3 S px 78 0.647258 2 S dxx 115 -0.647258 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547558D+00 MO Center= 1.6D-05, 1.1D-02, 1.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.882130 1 Pt s 25 -6.322702 1 Pt dxx 28 -5.563859 1 Pt dyy 30 -5.563858 1 Pt dzz 3 -4.509703 1 Pt s 31 -3.308223 1 Pt dxx 6 2.208900 1 Pt s 34 -2.177664 1 Pt dyy 36 -2.177664 1 Pt dzz 52 1.203801 2 S s Vector 103 Occ=0.000000D+00 E= 3.569740D+00 MO Center= 4.4D-05, 1.7D-02, 1.7D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.031064 1 Pt s 6 5.964617 1 Pt s 51 5.529889 2 S s 88 5.529952 3 S s 52 5.319165 2 S s 89 5.319233 3 S s 4 -4.496362 1 Pt s 28 -2.749017 1 Pt dyy 30 -2.749017 1 Pt dzz 31 -2.625383 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585623D+00 MO Center= -9.8D-06, 1.7D-02, 1.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.764709 2 S s 89 -5.764647 3 S s 51 5.409474 2 S s 88 -5.409410 3 S s 81 -2.604031 2 S dyy 83 -2.604030 2 S dzz 118 2.604002 3 S dyy 120 2.604001 3 S dzz 78 -2.492386 2 S dxx 115 2.492357 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196137D+01 MO Center= 5.1D-05, 1.8D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646956 2 S s 88 3.647009 3 S s 5 2.670258 1 Pt s 6 2.475214 1 Pt s 52 2.411187 2 S s 89 2.411225 3 S s 49 -2.251699 2 S s 86 -2.251732 3 S s 4 -1.860656 1 Pt s 72 -1.687913 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197913D+01 MO Center= -1.7D-05, 1.8D-02, 1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627269 2 S s 88 -3.627215 3 S s 52 2.584413 2 S s 89 -2.584378 3 S s 49 -2.252794 2 S s 86 2.252761 3 S s 72 -1.708328 2 S dxx 109 1.708303 3 S dxx 75 -1.698965 2 S dyy 77 -1.698965 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314678D+01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.032996 1 Pt s 3 -13.985642 1 Pt s 19 -11.333213 1 Pt dxx 22 -11.375553 1 Pt dyy 24 -11.375553 1 Pt dzz 2 -6.332351 1 Pt s 1 2.405058 1 Pt s 5 1.783488 1 Pt s 25 -0.840506 1 Pt dxx 6 -0.810105 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698266D+01 MO Center= 8.7D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700905 2 S pz 95 -0.700926 3 S pz 57 0.673586 2 S py 94 0.673606 3 S py 55 0.617578 2 S pz 92 0.617597 3 S pz 54 -0.593507 2 S py 91 -0.593525 3 S py 65 0.479311 2 S pz 102 0.479326 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698266D+01 MO Center= 8.8D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700884 2 S py 94 0.700905 3 S py 58 0.673565 2 S pz 95 0.673586 3 S pz 54 -0.617559 2 S py 91 -0.617578 3 S py 55 -0.593489 2 S pz 92 -0.593507 3 S pz 64 -0.479297 2 S py 101 -0.479312 3 S py Vector 110 Occ=0.000000D+00 E= 1.699205D+01 MO Center= -5.3D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701282 2 S pz 95 0.701261 3 S pz 57 0.674328 2 S py 94 -0.674308 3 S py 55 0.617495 2 S pz 92 -0.617476 3 S pz 54 -0.593761 2 S py 91 0.593744 3 S py 65 0.481504 2 S pz 102 -0.481489 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699205D+01 MO Center= -5.4D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701275 2 S py 94 -0.701253 3 S py 58 0.674321 2 S pz 95 -0.674301 3 S pz 54 -0.617488 2 S py 91 0.617469 3 S py 55 -0.593755 2 S pz 92 0.593737 3 S pz 64 -0.481500 2 S py 101 0.481485 3 S py Vector 112 Occ=0.000000D+00 E= 1.714309D+01 MO Center= 2.0D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984370 2 S px 93 0.984372 3 S px 53 -0.857930 2 S px 90 -0.857931 3 S px 63 -0.721220 2 S px 100 -0.721221 3 S px 66 0.504446 2 S px 103 0.504447 3 S px 13 0.395203 1 Pt px 69 -0.274932 2 S px Vector 113 Occ=0.000000D+00 E= 1.735522D+01 MO Center= 1.4D-05, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001741 2 S px 93 1.001739 3 S px 31 0.915045 1 Pt dxx 52 -0.878084 2 S s 89 -0.878084 3 S s 53 0.859865 2 S px 90 -0.859864 3 S px 63 0.806217 2 S px 100 -0.806217 3 S px 66 -0.771533 2 S px Vector 114 Occ=0.000000D+00 E= 4.932308D+01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100357 1 Pt pz 11 2.985155 1 Pt py 9 2.351203 1 Pt pz 8 -2.263838 1 Pt py 44 2.014503 1 Pt fyyz 46 2.014510 1 Pt fzzz 39 2.000894 1 Pt fxxz 43 -1.939656 1 Pt fyyy 45 -1.939648 1 Pt fyzz 38 -1.926545 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932318D+01 MO Center= 1.7D-05, 8.5D-03, 8.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100343 1 Pt py 12 2.985141 1 Pt pz 8 -2.351204 1 Pt py 9 -2.263839 1 Pt pz 43 -2.014537 1 Pt fyyy 45 -2.014529 1 Pt fyzz 38 -2.000905 1 Pt fxxy 44 -1.939673 1 Pt fyyz 46 -1.939682 1 Pt fzzz 39 -1.926557 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027071D+01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121185 1 Pt px 13 3.338052 1 Pt px 7 -3.274284 1 Pt px 40 -3.156756 1 Pt fxyy 42 -3.156756 1 Pt fxzz 37 -3.048932 1 Pt fxxx 16 -0.443166 1 Pt px 59 -0.345195 2 S s 96 0.345195 3 S s 52 0.236659 2 S s Vector 117 Occ=0.000000D+00 E= 7.954143D+01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390890 1 Pt s 2 -9.888142 1 Pt s 19 -9.581375 1 Pt dxx 22 -9.593674 1 Pt dyy 24 -9.593674 1 Pt dzz 3 -9.030090 1 Pt s 1 4.699743 1 Pt s 5 -1.058541 1 Pt s 6 -0.705726 1 Pt s 31 0.329870 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942238D+02 MO Center= 5.8D-05, 1.8D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378215 2 S s 85 1.378239 3 S s 49 -1.226916 2 S s 86 -1.226938 3 S s 47 -1.098512 2 S s 84 -1.098531 3 S s 51 0.832384 2 S s 88 0.832399 3 S s 5 0.612526 1 Pt s 50 0.610472 2 S s Vector 119 Occ=0.000000D+00 E= 1.942410D+02 MO Center= -2.4D-05, 1.8D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378392 2 S s 85 -1.378368 3 S s 49 -1.227788 2 S s 86 1.227767 3 S s 47 -1.098564 2 S s 84 1.098544 3 S s 51 0.827514 2 S s 88 -0.827499 3 S s 50 0.607844 2 S s 87 -0.607833 3 S s Vector 120 Occ=0.000000D+00 E= 2.981047D+02 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.693037 1 Pt s 2 -4.558475 1 Pt s 19 -3.884723 1 Pt dxx 22 -3.888939 1 Pt dyy 24 -3.888939 1 Pt dzz 3 -3.531492 1 Pt s 1 3.417784 1 Pt s 5 -0.514896 1 Pt s 6 -0.286132 1 Pt s 28 0.152747 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913771D+01 MO Center= 2.1D+00, 1.8D-02, 1.7D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.641409 3 S s 84 0.402947 3 S s 48 -0.128533 2 S s 47 -0.080747 2 S s Vector 2 Occ=1.000000D+00 E=-8.913771D+01 MO Center= -2.1D+00, 1.8D-02, 1.7D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.641409 2 S s 47 0.402947 2 S s 85 0.128533 3 S s 84 0.080747 3 S s Vector 3 Occ=1.000000D+00 E=-8.218205D+00 MO Center= 4.1D-01, 1.8D-02, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.453562 3 S s 86 0.399711 3 S s 50 -0.379098 2 S s 49 -0.334097 2 S s 85 -0.245940 3 S s 48 0.205569 2 S s 84 -0.091766 3 S s 47 0.076703 2 S s Vector 4 Occ=1.000000D+00 E=-8.218204D+00 MO Center= -4.1D-01, 1.8D-02, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.453629 2 S s 49 0.399719 2 S s 87 0.379178 3 S s 86 0.334106 3 S s 48 -0.245941 2 S s 85 -0.205570 3 S s 47 -0.091767 2 S s 84 -0.076703 3 S s Vector 5 Occ=1.000000D+00 E=-6.175681D+00 MO Center= 7.8D-02, 1.8D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.508543 3 S px 56 0.491656 2 S px 90 -0.271946 3 S px 53 0.262918 2 S px 100 -0.043174 3 S px 63 0.041763 2 S px Vector 6 Occ=1.000000D+00 E=-6.175673D+00 MO Center= -7.8D-02, 1.8D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.508656 2 S px 93 0.491773 3 S px 53 0.271936 2 S px 90 0.262908 3 S px 63 0.042524 2 S px 100 0.041090 3 S px Vector 7 Occ=1.000000D+00 E=-6.174166D+00 MO Center= 8.5D-01, 1.8D-02, 1.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.419845 3 S py 95 0.408220 3 S pz 57 -0.285354 2 S py 58 -0.277506 2 S pz 91 0.223874 3 S py 92 0.217675 3 S pz 54 -0.152160 2 S py 55 -0.147975 2 S pz 101 0.034972 3 S py 102 0.034003 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174166D+00 MO Center= 8.1D-01, 1.8D-02, 1.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.416974 3 S pz 94 0.405489 3 S py 58 0.289553 2 S pz 57 -0.281500 2 S py 92 -0.222343 3 S pz 91 0.216219 3 S py 55 0.154399 2 S pz 54 -0.150105 2 S py 102 -0.034733 3 S pz 101 0.033776 3 S py Vector 9 Occ=1.000000D+00 E=-6.174165D+00 MO Center= -8.5D-01, 1.8D-02, 1.7D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.419776 2 S py 58 0.408298 2 S pz 94 0.285298 3 S py 95 0.277575 3 S pz 54 0.223835 2 S py 55 0.217715 2 S pz 91 0.152127 3 S py 92 0.148009 3 S pz 64 0.034946 2 S py 65 0.033991 2 S pz Vector 10 Occ=1.000000D+00 E=-6.174165D+00 MO Center= -8.1D-01, 1.8D-02, 1.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.416905 2 S pz 57 0.405568 2 S py 95 -0.289497 3 S pz 94 0.281569 3 S py 55 -0.222304 2 S pz 54 0.216259 2 S py 92 -0.154366 3 S pz 91 0.150138 3 S py 65 -0.034707 2 S pz 64 0.033763 2 S py Vector 11 Occ=1.000000D+00 E=-4.217717D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031020 1 Pt s 2 -0.899752 1 Pt s 1 0.304431 1 Pt s 4 0.304869 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466397D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355302 1 Pt py 12 0.341931 1 Pt pz 8 0.330614 1 Pt py 9 0.318173 1 Pt pz 14 0.083668 1 Pt py 15 0.080520 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466377D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355302 1 Pt pz 11 -0.341931 1 Pt py 9 0.330615 1 Pt pz 8 -0.318173 1 Pt py 15 0.083670 1 Pt pz 14 -0.080522 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.441905D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489062 1 Pt px 7 0.457657 1 Pt px 13 0.124061 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986383D-01 MO Center= 3.8D-05, 1.6D-02, 1.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460431 2 S s 88 0.460436 3 S s 50 -0.238269 2 S s 87 -0.238272 3 S s 52 0.210910 2 S s 89 0.210912 3 S s 49 -0.152674 2 S s 86 -0.152675 3 S s 3 -0.148553 1 Pt s 25 0.125769 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.751985D-01 MO Center= -4.3D-06, 1.7D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492881 2 S s 88 -0.492876 3 S s 50 -0.253421 2 S s 87 0.253419 3 S s 52 0.216704 2 S s 89 -0.216701 3 S s 49 -0.162527 2 S s 86 0.162525 3 S s 10 0.082782 1 Pt px 48 0.074628 2 S s Vector 17 Occ=1.000000D+00 E=-6.176980D-01 MO Center= 2.1D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415744 1 Pt dxx 25 0.295010 1 Pt dxx 66 0.276514 2 S px 103 -0.276515 3 S px 22 -0.216959 1 Pt dyy 24 -0.216955 1 Pt dzz 51 -0.170574 2 S s 88 -0.170574 3 S s 3 -0.157983 1 Pt s 63 0.143074 2 S px Vector 18 Occ=1.000000D+00 E=-5.751150D-01 MO Center= 2.1D-05, 8.7D-03, 8.4D-03, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228145 1 Pt dyz 29 0.591884 1 Pt dyz 35 0.174478 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.652902D-01 MO Center= 1.3D-05, 1.1D-02, 1.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.756249 1 Pt dxy 21 0.727770 1 Pt dxz 26 0.400144 1 Pt dxy 27 0.385075 1 Pt dxz 32 0.142467 1 Pt dxy 33 0.137102 1 Pt dxz 67 -0.106002 2 S py 104 0.106002 3 S py 68 -0.102010 2 S pz 105 0.102010 3 S pz Vector 20 Occ=1.000000D+00 E=-5.652731D-01 MO Center= 1.9D-05, 9.8D-03, 9.4D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756296 1 Pt dxz 20 0.727814 1 Pt dxy 27 -0.400168 1 Pt dxz 26 0.385098 1 Pt dxy 33 -0.142481 1 Pt dxz 32 0.137116 1 Pt dxy 68 0.106058 2 S pz 105 -0.106059 3 S pz 67 -0.102064 2 S py 104 0.102065 3 S py Vector 21 Occ=1.000000D+00 E=-5.458417D-01 MO Center= 1.6D-05, 8.9D-03, 8.6D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606471 1 Pt dyy 24 -0.606471 1 Pt dzz 28 0.298245 1 Pt dyy 30 -0.298245 1 Pt dzz 34 0.097855 1 Pt dyy 36 -0.097855 1 Pt dzz 23 -0.046529 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.106004D-01 MO Center= 2.1D-05, 1.6D-02, 1.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.428680 2 S px 103 0.428681 3 S px 63 0.208175 2 S px 100 0.208176 3 S px 69 0.182086 2 S px 106 0.182086 3 S px 10 0.170444 1 Pt px 56 -0.142451 2 S px 93 -0.142451 3 S px 16 -0.135505 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.041050D-01 MO Center= 9.9D-06, 1.2D-02, 1.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459261 1 Pt s 5 -0.460852 1 Pt s 19 0.455258 1 Pt dxx 2 -0.262506 1 Pt s 22 -0.207130 1 Pt dyy 24 -0.207139 1 Pt dzz 25 0.187163 1 Pt dxx 6 -0.181622 1 Pt s 28 -0.158142 1 Pt dyy 30 -0.158146 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103226D-01 MO Center= 2.7D-05, 1.4D-02, 1.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291448 2 S py 104 0.291449 3 S py 68 0.280592 2 S pz 105 0.280593 3 S pz 70 0.172824 2 S py 107 0.172825 3 S py 71 0.166387 2 S pz 108 0.166388 3 S pz 64 0.139646 2 S py 101 0.139647 3 S py Vector 25 Occ=0.000000D+00 E=-4.103211D-01 MO Center= 2.5D-05, 1.6D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291463 2 S pz 105 -0.291464 3 S pz 67 0.280606 2 S py 104 0.280607 3 S py 71 -0.172850 2 S pz 108 -0.172851 3 S pz 70 0.166412 2 S py 107 0.166412 3 S py 65 -0.139650 2 S pz 102 -0.139651 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672505D-01 MO Center= 7.2D-06, 1.6D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413833 1 Pt dxy 21 0.397951 1 Pt dxz 67 0.287470 2 S py 104 -0.287468 3 S py 68 0.276438 2 S pz 105 -0.276436 3 S pz 26 0.192914 1 Pt dxy 27 0.185510 1 Pt dxz 70 0.185230 2 S py 107 -0.185229 3 S py Vector 27 Occ=0.000000D+00 E=-3.672478D-01 MO Center= 8.8D-06, 1.6D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413834 1 Pt dxz 20 0.397952 1 Pt dxy 68 -0.287492 2 S pz 105 0.287491 3 S pz 67 0.276459 2 S py 104 -0.276458 3 S py 27 -0.192911 1 Pt dxz 26 0.185508 1 Pt dxy 71 -0.185244 2 S pz 108 0.185244 3 S pz Vector 28 Occ=0.000000D+00 E=-2.082709D-01 MO Center= 1.7D-05, -2.8D-03, -2.7D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.349770 1 Pt s 5 0.747256 1 Pt s 19 0.356413 1 Pt dxx 69 -0.354491 2 S px 106 0.354491 3 S px 66 -0.313585 2 S px 103 0.313585 3 S px 3 -0.310236 1 Pt s 52 -0.301215 2 S s 89 -0.301215 3 S s Vector 29 Occ=0.000000D+00 E=-1.752039D-01 MO Center= 1.7D-05, 8.6D-03, 8.3D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.764929 1 Pt pz 17 0.736174 1 Pt py 15 -0.240867 1 Pt pz 14 0.231813 1 Pt py 12 0.200780 1 Pt pz 11 -0.193232 1 Pt py 71 0.161873 2 S pz 108 0.161873 3 S pz 70 -0.155788 2 S py 107 -0.155788 3 S py Vector 30 Occ=0.000000D+00 E=-1.751950D-01 MO Center= 1.8D-05, 2.6D-02, 2.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.764823 1 Pt py 18 0.736073 1 Pt pz 14 0.240803 1 Pt py 15 0.231751 1 Pt pz 11 -0.200728 1 Pt py 12 -0.193182 1 Pt pz 70 -0.161851 2 S py 107 -0.161850 3 S py 71 -0.155767 2 S pz 108 -0.155766 3 S pz Vector 31 Occ=0.000000D+00 E=-1.142684D-01 MO Center= 2.9D-05, 9.6D-03, 9.3D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.480350 2 S s 96 -1.480359 3 S s 16 0.477787 1 Pt px 52 -0.375872 2 S s 89 0.375873 3 S s 69 0.312391 2 S px 106 0.312394 3 S px 51 -0.243804 2 S s 88 0.243805 3 S s 50 0.093706 2 S s Vector 32 Occ=0.000000D+00 E=-1.062144D-01 MO Center= 6.1D-06, 1.5D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.447531 2 S s 96 1.447524 3 S s 4 -0.770629 1 Pt s 31 -0.760243 1 Pt dxx 34 -0.557135 1 Pt dyy 36 -0.557135 1 Pt dzz 69 0.463385 2 S px 106 -0.463383 3 S px 3 0.439999 1 Pt s 28 -0.439925 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.637055D-02 MO Center= 4.3D-05, -2.4D-02, -2.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.871596 2 S py 98 0.871600 3 S py 62 0.823618 2 S pz 99 0.823622 3 S pz 17 -0.597533 1 Pt py 18 -0.564646 1 Pt pz 70 -0.264731 2 S py 107 -0.264733 3 S py 71 -0.250158 2 S pz 108 -0.250159 3 S pz Vector 34 Occ=0.000000D+00 E=-6.636035D-02 MO Center= 2.8D-05, 2.2D-02, 2.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.874233 2 S pz 99 -0.874236 3 S pz 61 0.826207 2 S py 98 0.826210 3 S py 18 0.599091 1 Pt pz 17 -0.566175 1 Pt py 71 0.265566 2 S pz 108 0.265567 3 S pz 70 -0.250978 2 S py 107 -0.250979 3 S py Vector 35 Occ=0.000000D+00 E=-6.454429D-02 MO Center= 5.3D-06, 7.0D-02, 6.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.382517 2 S px 97 1.382513 3 S px 6 1.326136 1 Pt s 69 0.449200 2 S px 106 -0.449202 3 S px 59 -0.358542 2 S s 96 -0.358534 3 S s 52 0.295154 2 S s 89 0.295158 3 S s 66 0.152612 2 S px Vector 36 Occ=0.000000D+00 E=-5.556236D-02 MO Center= 1.9D-05, 1.6D-02, 1.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.866393 2 S py 98 -0.866393 3 S py 62 0.814198 2 S pz 99 -0.814197 3 S pz 70 -0.322481 2 S py 107 0.322481 3 S py 71 -0.303050 2 S pz 108 0.303050 3 S pz 67 -0.116435 2 S py 104 0.116435 3 S py Vector 37 Occ=0.000000D+00 E=-5.555428D-02 MO Center= 6.1D-06, 1.8D-02, 1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.866784 2 S pz 99 0.866781 3 S pz 61 0.814585 2 S py 98 -0.814581 3 S py 71 0.322739 2 S pz 108 -0.322737 3 S pz 70 -0.303306 2 S py 107 0.303305 3 S py 68 0.116493 2 S pz 105 -0.116493 3 S pz Vector 38 Occ=0.000000D+00 E=-4.932702D-02 MO Center= -2.8D-07, 3.2D-02, 3.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.919133 2 S s 96 -1.919132 3 S s 60 1.778204 2 S px 97 1.778199 3 S px 16 1.583055 1 Pt px 78 -0.155686 2 S dxx 115 0.155686 3 S dxx 66 -0.147154 2 S px 103 -0.147154 3 S px 69 0.091618 2 S px Vector 39 Occ=0.000000D+00 E= 3.135009D-02 MO Center= 1.8D-05, -9.4D-03, -9.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.234169 1 Pt px 59 4.676075 2 S s 96 -4.676085 3 S s 69 1.790948 2 S px 106 1.790947 3 S px 52 1.514087 2 S s 89 -1.514084 3 S s 60 0.928640 2 S px 97 0.928646 3 S px 78 -0.214086 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.687537D-02 MO Center= 1.8D-05, 9.3D-03, 8.9D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.837006 1 Pt dyz 29 -0.569199 1 Pt dyz 23 -0.448666 1 Pt dyz 82 0.313939 2 S dyz 119 0.313940 3 S dyz 76 0.074123 2 S dyz 113 0.074123 3 S dyz 34 0.037335 1 Pt dyy 36 -0.033136 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 4.865000D-02 MO Center= 1.6D-05, -1.1D-03, -1.0D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.541645 1 Pt s 59 -6.095223 2 S s 96 -6.095215 3 S s 60 -3.274663 2 S px 97 3.274661 3 S px 4 -3.226619 1 Pt s 34 -2.981576 1 Pt dyy 36 -2.981620 1 Pt dzz 31 -2.685702 1 Pt dxx 25 -1.636743 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.066909D-02 MO Center= 1.8D-05, 9.3D-03, 8.9D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917692 1 Pt dyy 36 -0.917706 1 Pt dzz 28 -0.295220 1 Pt dyy 30 0.295213 1 Pt dzz 22 -0.227295 1 Pt dyy 24 0.227296 1 Pt dzz 81 0.160366 2 S dyy 83 -0.160366 2 S dzz 118 0.160366 3 S dyy 120 -0.160367 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.404162D-02 MO Center= 1.8D-05, 1.2D-02, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.489476 1 Pt dxz 32 1.433692 1 Pt dxy 71 -0.498714 2 S pz 108 0.498714 3 S pz 70 0.480036 2 S py 107 -0.480036 3 S py 27 0.422739 1 Pt dxz 26 -0.406907 1 Pt dxy 21 0.375545 1 Pt dxz 20 -0.361479 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.405831D-02 MO Center= 1.8D-05, 2.2D-02, 2.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.489504 1 Pt dxy 33 1.433718 1 Pt dxz 70 0.498629 2 S py 107 -0.498629 3 S py 71 0.479954 2 S pz 108 -0.479954 3 S pz 26 -0.422655 1 Pt dxy 27 -0.406826 1 Pt dxz 20 -0.375410 1 Pt dxy 21 -0.361350 1 Pt dxz Vector 45 Occ=0.000000D+00 E= 1.231089D-01 MO Center= 3.0D-05, 2.0D-02, 1.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.045137 1 Pt s 52 -3.185962 2 S s 89 -3.185968 3 S s 69 -2.802018 2 S px 106 2.802026 3 S px 60 1.879410 2 S px 97 -1.879423 3 S px 31 1.583962 1 Pt dxx 4 -1.337052 1 Pt s 25 -0.874214 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399377D-01 MO Center= 4.0D-06, 1.6D-02, 1.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.251582 2 S px 97 2.251573 3 S px 59 1.866050 2 S s 96 -1.866047 3 S s 69 -1.669348 2 S px 106 -1.669334 3 S px 16 1.268459 1 Pt px 52 -0.926996 2 S s 89 0.926979 3 S s 13 -0.759846 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.532024D-01 MO Center= 2.6D-05, 1.7D-02, 1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.276394 2 S pz 108 -1.276399 3 S pz 70 1.259542 2 S py 107 1.259547 3 S py 62 0.790375 2 S pz 99 0.790380 3 S pz 61 -0.779944 2 S py 98 -0.779948 3 S py 68 0.466442 2 S pz 105 0.466444 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532054D-01 MO Center= 2.6D-05, 3.1D-02, 3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.276194 2 S py 107 1.276200 3 S py 71 1.259354 2 S pz 108 1.259360 3 S pz 61 -0.790403 2 S py 98 -0.790408 3 S py 62 -0.779970 2 S pz 99 -0.779975 3 S pz 67 -0.466348 2 S py 104 -0.466350 3 S py Vector 49 Occ=0.000000D+00 E= 1.733622D-01 MO Center= 2.8D-05, 2.0D-02, 1.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.500565 1 Pt s 4 -4.661915 1 Pt s 31 -3.589917 1 Pt dxx 34 -2.324520 1 Pt dyy 36 -2.324516 1 Pt dzz 6 2.253039 1 Pt s 28 -2.219732 1 Pt dyy 30 -2.219732 1 Pt dzz 25 -2.072819 1 Pt dxx 52 -1.599078 2 S s Vector 50 Occ=0.000000D+00 E= 1.769509D-01 MO Center= 8.2D-06, 1.8D-02, 1.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.449314 2 S py 107 -1.449309 3 S py 71 -1.417210 2 S pz 108 1.417205 3 S pz 61 -1.109635 2 S py 98 1.109632 3 S py 62 1.085058 2 S pz 99 -1.085055 3 S pz 67 -0.492631 2 S py 104 0.492629 3 S py Vector 51 Occ=0.000000D+00 E= 1.769539D-01 MO Center= 9.0D-06, 2.3D-02, 2.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.449232 2 S pz 108 -1.449227 3 S pz 70 1.417119 2 S py 107 -1.417115 3 S py 62 -1.109547 2 S pz 99 1.109541 3 S pz 61 -1.084959 2 S py 98 1.084953 3 S py 68 -0.492602 2 S pz 105 0.492601 3 S pz Vector 52 Occ=0.000000D+00 E= 1.982720D-01 MO Center= -5.9D-06, 2.4D-02, 2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.475827 1 Pt px 59 2.129708 2 S s 96 -2.129705 3 S s 69 1.617560 2 S px 106 1.617552 3 S px 52 -1.120853 2 S s 89 1.120817 3 S s 78 0.665071 2 S dxx 115 -0.665064 3 S dxx 13 -0.522052 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018311D-01 MO Center= 7.2D-06, 1.7D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.092822 2 S dyz 119 -1.092806 3 S dyz 76 0.239166 2 S dyz 113 -0.239163 3 S dyz 41 -0.156994 1 Pt fxyz Vector 54 Occ=0.000000D+00 E= 2.019576D-01 MO Center= 9.8D-06, 1.7D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.546428 2 S dyy 83 -0.546428 2 S dzz 118 -0.546421 3 S dyy 120 0.546422 3 S dzz 75 0.119621 2 S dyy 77 -0.119622 2 S dzz 112 -0.119620 3 S dyy 114 0.119620 3 S dzz 40 -0.076804 1 Pt fxyy 42 0.076804 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.024515D-01 MO Center= 4.8D-05, 1.1D-02, 1.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.782940 1 Pt py 18 0.752326 1 Pt pz 79 -0.702341 2 S dxy 116 0.702332 3 S dxy 80 -0.674878 2 S dxz 117 0.674869 3 S dxz 14 -0.620822 1 Pt py 15 -0.596546 1 Pt pz 11 0.238910 1 Pt py 12 0.229568 1 Pt pz Vector 56 Occ=0.000000D+00 E= 2.024625D-01 MO Center= 3.4D-05, 1.4D-02, 1.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.782885 1 Pt pz 17 0.752273 1 Pt py 80 0.702728 2 S dxz 117 -0.702720 3 S dxz 79 -0.675251 2 S dxy 116 0.675243 3 S dxy 15 0.621083 1 Pt pz 14 -0.596798 1 Pt py 12 -0.239003 1 Pt pz 11 0.229658 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.437768D-01 MO Center= 6.9D-06, 1.9D-02, 1.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.061019 2 S dyz 119 1.061014 3 S dyz 35 -0.898806 1 Pt dyz 76 0.239356 2 S dyz 113 0.239355 3 S dyz 29 0.221710 1 Pt dyz 23 0.156010 1 Pt dyz Vector 58 Occ=0.000000D+00 E= 2.443633D-01 MO Center= 7.2D-06, 1.9D-02, 1.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.529491 2 S dyy 83 -0.529491 2 S dzz 118 0.529488 3 S dyy 120 -0.529488 3 S dzz 34 -0.457117 1 Pt dyy 36 0.457116 1 Pt dzz 75 0.119477 2 S dyy 77 -0.119477 2 S dzz 112 0.119476 3 S dyy 114 -0.119476 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.512883D-01 MO Center= 3.7D-05, -3.1D-04, -3.0D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.734194 1 Pt s 5 8.915022 1 Pt s 4 -7.989192 1 Pt s 34 -6.189360 1 Pt dyy 36 -6.189368 1 Pt dzz 59 -5.475105 2 S s 96 -5.475002 3 S s 31 -4.899699 1 Pt dxx 25 -3.833561 1 Pt dxx 52 3.753260 2 S s Vector 60 Occ=0.000000D+00 E= 3.586991D-01 MO Center= -7.0D-06, -7.5D-03, -7.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.890725 1 Pt px 52 7.804795 2 S s 89 -7.804633 3 S s 59 3.580187 2 S s 96 -3.580440 3 S s 69 2.748092 2 S px 106 2.748051 3 S px 51 -2.079097 2 S s 88 2.079047 3 S s 81 -1.339171 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.711203D-01 MO Center= 1.7D-05, 1.0D-02, 9.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.954104 1 Pt pz 14 1.881835 1 Pt py 12 0.817836 1 Pt pz 11 -0.787590 1 Pt py 18 0.689300 1 Pt pz 17 -0.663808 1 Pt py 39 0.476938 1 Pt fxxz 62 -0.475688 2 S pz 99 -0.475688 3 S pz 38 -0.459299 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.711827D-01 MO Center= 1.9D-05, 2.2D-03, 2.1D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.949770 1 Pt py 15 1.877667 1 Pt pz 6 -1.541404 1 Pt s 11 -0.815993 1 Pt py 12 -0.785817 1 Pt pz 17 -0.688870 1 Pt py 5 -0.684378 1 Pt s 18 -0.663395 1 Pt pz 4 0.581260 1 Pt s 38 -0.475770 1 Pt fxxy Vector 63 Occ=0.000000D+00 E= 4.263882D-01 MO Center= 1.6D-05, 1.2D-02, 1.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.066612 1 Pt dxz 32 1.989379 1 Pt dxy 71 -0.914366 2 S pz 108 0.914366 3 S pz 70 0.880194 2 S py 107 -0.880194 3 S py 80 -0.842041 2 S dxz 117 -0.842041 3 S dxz 79 0.810572 2 S dxy 116 0.810572 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.264425D-01 MO Center= 1.6D-05, 2.4D-02, 2.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.067120 1 Pt dxy 33 1.989867 1 Pt dxz 70 0.913745 2 S py 107 -0.913744 3 S py 71 0.879597 2 S pz 108 -0.879596 3 S pz 79 0.841772 2 S dxy 116 0.841771 3 S dxy 80 0.810314 2 S dxz 117 0.810313 3 S dxz Vector 65 Occ=0.000000D+00 E= 4.424754D-01 MO Center= 1.8D-05, 1.8D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.644406 1 Pt s 4 -3.727518 1 Pt s 31 -3.510719 1 Pt dxx 6 2.961103 1 Pt s 28 -1.706916 1 Pt dyy 30 -1.706915 1 Pt dzz 34 -1.371707 1 Pt dyy 36 -1.371711 1 Pt dzz 25 -1.229863 1 Pt dxx 69 -0.549077 2 S px Vector 66 Occ=0.000000D+00 E= 5.562467D-01 MO Center= 1.8D-05, 8.6D-03, 8.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.024284 2 S s 89 -9.024281 3 S s 31 8.436280 1 Pt dxx 6 -3.758192 1 Pt s 5 3.574122 1 Pt s 69 -3.284147 2 S px 106 3.284146 3 S px 60 1.651906 2 S px 97 -1.651907 3 S px 51 1.625672 2 S s Vector 67 Occ=0.000000D+00 E= 7.256550D-01 MO Center= 1.6D-05, 1.1D-02, 1.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500334 1 Pt px 52 3.234306 2 S s 89 -3.234304 3 S s 69 1.618325 2 S px 106 1.618324 3 S px 10 -1.325346 1 Pt px 16 1.300031 1 Pt px 51 -1.076826 2 S s 88 1.076825 3 S s 37 -0.841767 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.271093D-01 MO Center= 1.7D-05, 8.1D-03, 7.8D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.287912 1 Pt s 4 -23.629813 1 Pt s 6 15.054604 1 Pt s 25 -12.434829 1 Pt dxx 28 -12.064158 1 Pt dyy 30 -12.064159 1 Pt dzz 31 -9.542915 1 Pt dxx 34 -8.460606 1 Pt dyy 36 -8.460606 1 Pt dzz 3 4.601496 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.088095D+00 MO Center= 1.7D-05, 8.8D-03, 8.5D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892717 1 Pt dyz 23 -1.889256 1 Pt dyz 35 -1.391924 1 Pt dyz 28 0.055685 1 Pt dyy 30 -0.055279 1 Pt dzz 82 0.039805 2 S dyz 119 0.039805 3 S dyz 22 -0.036269 1 Pt dyy 24 0.036202 1 Pt dzz 36 0.026796 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104797D+00 MO Center= 1.7D-05, 8.9D-03, 8.5D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443234 1 Pt dyy 30 -1.443233 1 Pt dzz 22 -0.948746 1 Pt dyy 24 0.948745 1 Pt dzz 34 -0.690544 1 Pt dyy 36 0.690545 1 Pt dzz 29 -0.110724 1 Pt dyz 23 0.072787 1 Pt dyz 35 0.052978 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140852D+00 MO Center= 2.4D-05, 1.7D-03, 1.6D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.555022 2 S s 89 -5.555042 3 S s 16 3.516877 1 Pt px 81 -1.764947 2 S dyy 83 -1.764948 2 S dzz 118 1.764953 3 S dyy 120 1.764954 3 S dzz 78 -1.600894 2 S dxx 115 1.600899 3 S dxx 69 1.230062 2 S px Vector 72 Occ=0.000000D+00 E= 1.147871D+00 MO Center= 1.9D-05, 1.1D-02, 1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.145340 1 Pt dxz 26 2.064822 1 Pt dxy 21 1.349549 1 Pt dxz 33 1.319663 1 Pt dxz 20 -1.298898 1 Pt dxy 32 -1.270134 1 Pt dxy 68 0.212498 2 S pz 105 -0.212499 3 S pz 65 -0.205586 2 S pz 102 0.205588 3 S pz Vector 73 Occ=0.000000D+00 E= 1.147925D+00 MO Center= 1.1D-05, 2.7D-02, 2.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.137711 1 Pt dxy 27 2.057482 1 Pt dxz 20 -1.344452 1 Pt dxy 32 -1.316208 1 Pt dxy 21 -1.293994 1 Pt dxz 33 -1.266810 1 Pt dxz 52 -0.448093 2 S s 89 0.448052 3 S s 16 -0.332313 1 Pt px 67 -0.212098 2 S py Vector 74 Occ=0.000000D+00 E= 1.160666D+00 MO Center= 2.1D-05, 9.4D-03, 9.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.774056 1 Pt fyyz 45 1.602467 1 Pt fyzz 38 -0.630871 1 Pt fxxy 39 -0.607570 1 Pt fxxz 46 -0.386511 1 Pt fzzz 43 -0.321458 1 Pt fyyy 64 0.130433 2 S py 67 -0.130615 2 S py 101 0.130440 3 S py 104 -0.130622 3 S py Vector 75 Occ=0.000000D+00 E= 1.160675D+00 MO Center= 1.6D-05, 8.3D-03, 8.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.774318 1 Pt fyzz 44 -1.602670 1 Pt fyyz 39 0.630009 1 Pt fxxz 38 -0.606741 1 Pt fxxy 43 -0.386870 1 Pt fyyy 46 0.321809 1 Pt fzzz 65 -0.130314 2 S pz 68 0.130485 2 S pz 102 -0.130313 3 S pz 105 0.130484 3 S pz Vector 76 Occ=0.000000D+00 E= 1.165928D+00 MO Center= 1.2D-05, 4.0D-03, 3.8D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.853392 1 Pt fxyz 76 0.108502 2 S dyz 113 -0.108498 3 S dyz 42 -0.074468 1 Pt fxzz 40 0.073351 1 Pt fxyy 26 -0.046203 1 Pt dxy 27 -0.044466 1 Pt dxz 32 0.033447 1 Pt dxy 33 0.032189 1 Pt dxz 20 0.028095 1 Pt dxy Vector 77 Occ=0.000000D+00 E= 1.176091D+00 MO Center= 1.8D-05, 1.6D-02, 1.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.453323 1 Pt fxxy 39 1.397699 1 Pt fxxz 46 -0.545938 1 Pt fzzz 43 -0.532401 1 Pt fyyy 44 0.406630 1 Pt fyyz 45 0.317022 1 Pt fyzz 67 0.313766 2 S py 104 0.313767 3 S py 64 -0.312044 2 S py 101 -0.312044 3 S py Vector 78 Occ=0.000000D+00 E= 1.176095D+00 MO Center= 1.7D-05, 1.0D-02, 9.9D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.454058 1 Pt fxxz 38 1.398406 1 Pt fxxy 43 -0.545809 1 Pt fyyy 46 0.532319 1 Pt fzzz 45 0.405360 1 Pt fyzz 44 -0.315858 1 Pt fyyz 68 -0.313984 2 S pz 105 -0.313984 3 S pz 65 0.312281 2 S pz 102 0.312281 3 S pz Vector 79 Occ=0.000000D+00 E= 1.182943D+00 MO Center= 1.7D-05, 6.0D-03, 5.8D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.926654 1 Pt fxyy 42 -1.926654 1 Pt fxzz 41 -0.147816 1 Pt fxyz 75 0.055567 2 S dyy 77 -0.055567 2 S dzz 112 -0.055567 3 S dyy 114 0.055567 3 S dzz 27 0.026495 1 Pt dxz 26 -0.025499 1 Pt dxy Vector 80 Occ=0.000000D+00 E= 1.227666D+00 MO Center= 1.8D-05, 5.1D-03, 4.9D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.402254 1 Pt s 5 10.809074 1 Pt s 4 -7.844901 1 Pt s 52 6.564870 2 S s 89 6.564878 3 S s 25 -4.477279 1 Pt dxx 34 -4.026689 1 Pt dyy 36 -4.026693 1 Pt dzz 31 -3.810578 1 Pt dxx 28 -3.354133 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.333946D+00 MO Center= 1.7D-05, 1.8D-02, 1.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.905590 2 S s 89 -5.905589 3 S s 16 2.115895 1 Pt px 78 -2.001000 2 S dxx 115 2.000999 3 S dxx 81 -1.970457 2 S dyy 83 -1.970456 2 S dzz 118 1.970455 3 S dyy 120 1.970455 3 S dzz 50 -0.810725 2 S s Vector 82 Occ=0.000000D+00 E= 1.464792D+00 MO Center= 4.5D-05, 1.7D-02, 1.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.992254 2 S pz 105 0.992266 3 S pz 67 0.956991 2 S py 104 -0.957003 3 S py 65 0.890175 2 S pz 102 -0.890186 3 S pz 64 -0.858540 2 S py 101 0.858551 3 S py 71 0.820756 2 S pz 108 -0.820764 3 S pz Vector 83 Occ=0.000000D+00 E= 1.464798D+00 MO Center= 4.9D-05, 1.7D-02, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.992226 2 S py 104 -0.992240 3 S py 68 0.956965 2 S pz 105 -0.956979 3 S pz 64 -0.890145 2 S py 101 0.890158 3 S py 65 -0.858512 2 S pz 102 0.858524 3 S pz 70 -0.820724 2 S py 107 0.820734 3 S py Vector 84 Occ=0.000000D+00 E= 1.478403D+00 MO Center= -1.6D-05, 1.9D-02, 1.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.943052 2 S py 104 0.943037 3 S py 68 0.907216 2 S pz 105 0.907202 3 S pz 64 -0.845640 2 S py 101 -0.845626 3 S py 65 -0.813506 2 S pz 102 -0.813493 3 S pz 38 -0.726406 1 Pt fxxy 39 -0.698802 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478415D+00 MO Center= -1.1D-05, 1.7D-02, 1.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.943023 2 S pz 105 -0.943010 3 S pz 67 0.907188 2 S py 104 0.907176 3 S py 65 0.845617 2 S pz 102 0.845606 3 S pz 64 -0.813484 2 S py 101 -0.813473 3 S py 39 0.726558 1 Pt fxxz 38 -0.698949 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.532637D+00 MO Center= 1.7D-05, 9.5D-03, 9.2D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.759770 1 Pt s 4 -11.566416 1 Pt s 6 8.100025 1 Pt s 31 -8.129393 1 Pt dxx 52 6.952412 2 S s 89 6.952407 3 S s 28 -6.450086 1 Pt dyy 30 -6.450087 1 Pt dzz 25 -3.939624 1 Pt dxx 34 -3.713784 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743105D+00 MO Center= 1.9D-05, 1.5D-02, 1.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.100031 2 S s 89 -3.100036 3 S s 16 1.506568 1 Pt px 69 1.415538 2 S px 106 1.415539 3 S px 66 -1.289030 2 S px 103 -1.289031 3 S px 81 -1.063943 2 S dyy 83 -1.063944 2 S dzz 118 1.063945 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825192D+00 MO Center= 1.5D-05, 1.6D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.706363 1 Pt s 4 -5.473002 1 Pt s 28 -3.713861 1 Pt dyy 30 -3.713864 1 Pt dzz 6 3.165798 1 Pt s 34 -1.940386 1 Pt dyy 36 -1.940385 1 Pt dzz 31 -1.801334 1 Pt dxx 25 -1.736173 1 Pt dxx 52 1.600854 2 S s Vector 89 Occ=0.000000D+00 E= 1.870948D+00 MO Center= 6.2D-05, 1.8D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.351604 2 S dyz 113 -1.351630 3 S dyz 82 -0.838890 2 S dyz 119 0.838907 3 S dyz 41 -0.357296 1 Pt fxyz 75 0.025903 2 S dyy 77 -0.025961 2 S dzz 112 -0.025904 3 S dyy 114 0.025961 3 S dzz Vector 90 Occ=0.000000D+00 E= 1.871119D+00 MO Center= 6.3D-05, 1.8D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675689 2 S dyy 77 -0.675689 2 S dzz 112 -0.675702 3 S dyy 114 0.675702 3 S dzz 81 -0.419465 2 S dyy 83 0.419465 2 S dzz 118 0.419473 3 S dyy 120 -0.419473 3 S dzz 40 -0.182683 1 Pt fxyy 42 0.182683 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883604D+00 MO Center= -2.8D-05, 1.7D-02, 1.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356926 2 S dyz 113 1.356899 3 S dyz 82 -0.864428 2 S dyz 119 -0.864412 3 S dyz 35 0.234022 1 Pt dyz 29 -0.110239 1 Pt dyz 23 0.034913 1 Pt dyz 75 0.026073 2 S dyy 77 -0.026039 2 S dzz 112 0.026072 3 S dyy Vector 92 Occ=0.000000D+00 E= 1.883655D+00 MO Center= -2.9D-05, 1.7D-02, 1.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678457 2 S dyy 77 -0.678457 2 S dzz 112 0.678444 3 S dyy 114 -0.678444 3 S dzz 81 -0.432235 2 S dyy 83 0.432235 2 S dzz 118 -0.432226 3 S dyy 120 0.432227 3 S dzz 34 0.117136 1 Pt dyy 36 -0.117134 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959734D+00 MO Center= 2.3D-05, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940544 2 S dxz 111 0.940547 3 S dxz 73 0.905157 2 S dxy 110 -0.905160 3 S dxy 39 -0.806513 1 Pt fxxz 38 0.776169 1 Pt fxxy 80 0.668104 2 S dxz 117 -0.668106 3 S dxz 79 -0.642967 2 S dxy 116 0.642969 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.959787D+00 MO Center= 2.4D-05, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.940419 2 S dxy 110 -0.940422 3 S dxy 74 0.905037 2 S dxz 111 -0.905040 3 S dxz 38 0.806210 1 Pt fxxy 39 0.775877 1 Pt fxxz 79 -0.668097 2 S dxy 116 0.668099 3 S dxy 80 -0.642960 2 S dxz 117 0.642963 3 S dxz Vector 95 Occ=0.000000D+00 E= 2.025660D+00 MO Center= 1.1D-05, 1.7D-02, 1.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991767 2 S dxz 111 -0.991765 3 S dxz 73 0.954670 2 S dxy 110 0.954667 3 S dxy 80 0.825065 2 S dxz 117 0.825063 3 S dxz 79 -0.794203 2 S dxy 116 -0.794201 3 S dxy 33 0.617978 1 Pt dxz 32 -0.594862 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025669D+00 MO Center= 1.0D-05, 1.7D-02, 1.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.991731 2 S dxy 110 0.991728 3 S dxy 74 0.954635 2 S dxz 111 0.954632 3 S dxz 79 -0.825050 2 S dxy 116 -0.825048 3 S dxy 80 -0.794189 2 S dxz 117 -0.794186 3 S dxz 32 -0.618170 1 Pt dxy 33 -0.595047 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173635D+00 MO Center= 1.7D-05, 7.8D-03, 7.6D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.373594 1 Pt py 15 3.051829 1 Pt pz 43 -2.029573 1 Pt fyyy 45 -2.014837 1 Pt fyzz 38 -1.828860 1 Pt fxxy 46 -1.836550 1 Pt fzzz 44 -1.821004 1 Pt fyyz 39 -1.654436 1 Pt fxxz 11 -0.685987 1 Pt py 12 -0.620559 1 Pt pz Vector 98 Occ=0.000000D+00 E= 2.173636D+00 MO Center= 1.7D-05, 8.9D-03, 8.5D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.373715 1 Pt pz 14 -3.051952 1 Pt py 46 -2.029661 1 Pt fzzz 44 -2.014959 1 Pt fyyz 39 -1.828785 1 Pt fxxz 43 1.836638 1 Pt fyyy 45 1.821133 1 Pt fyzz 38 1.654360 1 Pt fxxy 12 -0.686016 1 Pt pz 11 0.620588 1 Pt py Vector 99 Occ=0.000000D+00 E= 2.224239D+00 MO Center= 1.9D-05, 1.6D-02, 1.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.981273 1 Pt px 52 1.470946 2 S s 89 -1.470950 3 S s 13 1.347537 1 Pt px 59 1.059181 2 S s 96 -1.059182 3 S s 51 -0.739855 2 S s 88 0.739856 3 S s 78 0.734073 2 S dxx 115 -0.734075 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.367386D+00 MO Center= 1.5D-05, 1.3D-02, 1.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.786107 1 Pt s 4 -4.347320 1 Pt s 28 -3.455261 1 Pt dyy 30 -3.455264 1 Pt dzz 52 -2.550595 2 S s 89 -2.550593 3 S s 66 -1.687330 2 S px 103 1.687329 3 S px 6 1.627339 1 Pt s 25 -1.502471 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508715D+00 MO Center= 1.8D-05, 9.1D-03, 8.7D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.156585 1 Pt px 40 -3.991093 1 Pt fxyy 42 -3.991098 1 Pt fxzz 37 -2.963069 1 Pt fxxx 10 -1.808685 1 Pt px 16 -0.782617 1 Pt px 66 0.671743 2 S px 103 0.671744 3 S px 78 0.638623 2 S dxx 115 -0.638624 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.541240D+00 MO Center= 1.6D-05, 1.1D-02, 1.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.599651 1 Pt s 25 -6.328009 1 Pt dxx 28 -5.481404 1 Pt dyy 30 -5.481403 1 Pt dzz 3 -4.490500 1 Pt s 31 -3.377889 1 Pt dxx 6 2.228664 1 Pt s 34 -2.158301 1 Pt dyy 36 -2.158301 1 Pt dzz 52 1.341247 2 S s Vector 103 Occ=0.000000D+00 E= 3.605018D+00 MO Center= 4.8D-05, 1.7D-02, 1.7D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.959735 1 Pt s 6 5.917486 1 Pt s 51 5.537255 2 S s 88 5.537328 3 S s 52 5.257916 2 S s 89 5.257993 3 S s 4 -4.477968 1 Pt s 28 -2.720759 1 Pt dyy 30 -2.720759 1 Pt dzz 31 -2.581289 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619397D+00 MO Center= -1.4D-05, 1.7D-02, 1.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.714208 2 S s 89 -5.714138 3 S s 51 5.417063 2 S s 88 -5.416989 3 S s 81 -2.587136 2 S dyy 83 -2.587136 2 S dzz 118 2.587103 3 S dyy 120 2.587103 3 S dzz 78 -2.488604 2 S dxx 115 2.488570 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198996D+01 MO Center= 5.2D-05, 1.8D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649779 2 S s 88 3.649834 3 S s 5 2.669772 1 Pt s 6 2.473167 1 Pt s 52 2.407567 2 S s 89 2.407606 3 S s 49 -2.251161 2 S s 86 -2.251195 3 S s 4 -1.864825 1 Pt s 72 -1.687905 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200761D+01 MO Center= -1.8D-05, 1.8D-02, 1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629835 2 S s 88 -3.629780 3 S s 52 2.581007 2 S s 89 -2.580971 3 S s 49 -2.252271 2 S s 86 2.252236 3 S s 72 -1.708250 2 S dxx 75 -1.700715 2 S dyy 77 -1.700715 2 S dzz 109 1.708225 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313662D+01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.031701 1 Pt s 3 -13.984832 1 Pt s 19 -11.334407 1 Pt dxx 22 -11.375477 1 Pt dyy 24 -11.375477 1 Pt dzz 2 -6.333247 1 Pt s 1 2.405418 1 Pt s 5 1.788162 1 Pt s 25 -0.840685 1 Pt dxx 6 -0.810266 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701115D+01 MO Center= 8.8D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700938 2 S pz 95 -0.700959 3 S pz 57 0.673328 2 S py 94 0.673349 3 S py 55 0.617775 2 S pz 92 0.617794 3 S pz 54 -0.593441 2 S py 91 -0.593459 3 S py 65 0.479976 2 S pz 102 0.479990 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701115D+01 MO Center= 9.2D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700917 2 S py 94 0.700939 3 S py 58 0.673308 2 S pz 95 0.673330 3 S pz 54 -0.617756 2 S py 91 -0.617776 3 S py 55 -0.593423 2 S pz 92 -0.593442 3 S pz 64 -0.479962 2 S py 101 -0.479977 3 S py Vector 110 Occ=0.000000D+00 E= 1.702054D+01 MO Center= -5.3D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701191 2 S pz 95 0.701169 3 S pz 57 0.674201 2 S py 94 -0.674181 3 S py 55 0.617581 2 S pz 92 -0.617563 3 S pz 54 -0.593810 2 S py 91 0.593792 3 S py 65 0.482084 2 S pz 102 -0.482069 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702054D+01 MO Center= -5.7D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701186 2 S py 94 -0.701164 3 S py 58 0.674197 2 S pz 95 -0.674175 3 S pz 54 -0.617577 2 S py 91 0.617557 3 S py 55 -0.593806 2 S pz 92 0.593787 3 S pz 64 -0.482082 2 S py 101 0.482067 3 S py Vector 112 Occ=0.000000D+00 E= 1.715205D+01 MO Center= 2.0D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984355 2 S px 93 0.984357 3 S px 53 -0.857949 2 S px 90 -0.857950 3 S px 63 -0.721576 2 S px 100 -0.721577 3 S px 66 0.504525 2 S px 103 0.504526 3 S px 13 0.395085 1 Pt px 69 -0.274862 2 S px Vector 113 Occ=0.000000D+00 E= 1.736416D+01 MO Center= 1.4D-05, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001722 2 S px 93 1.001721 3 S px 31 0.914602 1 Pt dxx 52 -0.877767 2 S s 89 -0.877768 3 S s 53 0.859882 2 S px 90 -0.859881 3 S px 63 0.806567 2 S px 100 -0.806566 3 S px 66 -0.771602 2 S px Vector 114 Occ=0.000000D+00 E= 4.935442D+01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100378 1 Pt pz 11 2.985023 1 Pt py 9 2.351211 1 Pt pz 8 -2.263730 1 Pt py 44 2.014810 1 Pt fyyz 46 2.014776 1 Pt fzzz 39 2.001101 1 Pt fxxz 43 -1.939811 1 Pt fyyy 45 -1.939850 1 Pt fyzz 38 -1.926646 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935452D+01 MO Center= 1.7D-05, 8.5D-03, 8.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100364 1 Pt py 12 2.985009 1 Pt pz 8 -2.351212 1 Pt py 9 -2.263731 1 Pt pz 43 -2.014803 1 Pt fyyy 45 -2.014837 1 Pt fyzz 38 -2.001112 1 Pt fxxy 44 -1.939875 1 Pt fyyz 46 -1.939837 1 Pt fzzz 39 -1.926657 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026988D+01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121170 1 Pt px 13 3.338049 1 Pt px 7 -3.274296 1 Pt px 40 -3.156743 1 Pt fxyy 42 -3.156743 1 Pt fxzz 37 -3.048898 1 Pt fxxx 16 -0.443159 1 Pt px 59 -0.345202 2 S s 96 0.345202 3 S s 52 0.236701 2 S s Vector 117 Occ=0.000000D+00 E= 7.955820D+01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390073 1 Pt s 2 -9.888205 1 Pt s 19 -9.581133 1 Pt dxx 22 -9.593414 1 Pt dyy 24 -9.593414 1 Pt dzz 3 -9.029730 1 Pt s 1 4.699930 1 Pt s 5 -1.058645 1 Pt s 6 -0.705824 1 Pt s 31 0.329899 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942347D+02 MO Center= 5.9D-05, 1.8D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378227 2 S s 85 1.378251 3 S s 49 -1.226930 2 S s 86 -1.226952 3 S s 47 -1.098504 2 S s 84 -1.098524 3 S s 51 0.832442 2 S s 88 0.832457 3 S s 5 0.612524 1 Pt s 50 0.610489 2 S s Vector 119 Occ=0.000000D+00 E= 1.942519D+02 MO Center= -2.4D-05, 1.8D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378404 2 S s 85 -1.378380 3 S s 49 -1.227802 2 S s 86 1.227780 3 S s 47 -1.098556 2 S s 84 1.098537 3 S s 51 0.827570 2 S s 88 -0.827555 3 S s 50 0.607861 2 S s 87 -0.607850 3 S s Vector 120 Occ=0.000000D+00 E= 2.982059D+02 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.690150 1 Pt s 2 -4.557555 1 Pt s 19 -3.883847 1 Pt dxx 22 -3.888055 1 Pt dyy 24 -3.888055 1 Pt dzz 3 -3.530661 1 Pt s 1 3.417344 1 Pt s 5 -0.514793 1 Pt s 6 -0.286074 1 Pt s 28 0.152716 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 7 10 9 5 6 overlap 1.000 1.000 1.000 1.000 0.999 0.999 0.999 0.999 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.930 0.930 0.992 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.992 1.000 1.000 0.928 0.928 0.994 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.996 0.997 0.998 0.996 0.996 0.996 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.997 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.996 0.996 0.988 0.985 0.980 0.972 0.964 0.983 0.999 0.998 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.996 0.998 0.998 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.998 0.999 0.999 0.967 0.967 1.000 1.000 0.965 0.968 0.996 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 98 97 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) center of mass -------------- x = 0.00003237 y = 0.02024291 z = 0.01948069 moments of inertia (a.u.) ------------------ 0.028417876564 0.000164557711 0.000158361491 0.000164557711 1229.861931851740 -0.014198479101 0.000158361491 -0.014198479101 1229.863022022942 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000033 -0.000838 -0.000744 0.001616 1 0 1 0 0.024120 -0.718563 -0.613448 1.356131 1 0 0 1 0.023211 -0.691507 -0.590349 1.305067 2 2 0 0 -18.667137 -353.902728 -280.225726 615.461316 2 1 1 0 0.000031 0.000062 0.000008 -0.000039 2 1 0 1 0.000030 0.000059 0.000008 -0.000037 2 0 2 0 -32.670028 -19.126740 -13.583600 0.040312 2 0 1 1 0.000960 -0.020404 -0.017431 0.038794 2 0 0 2 -32.670101 -19.125173 -13.582262 0.037333 Line search: step= 1.00 grad=-9.1D-07 hess= 2.4D-07 energy= -915.433008 mode=accept new step= 1.00 predicted energy= -915.433008 -------- Step 10 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pt 78.0000 0.00001715 0.00842435 0.00810715 2 S 16.0000 -2.32072329 0.01768766 0.01702165 3 S 16.0000 2.32075744 0.01768704 0.01702106 Atomic Mass ----------- Pt 194.964800 S 31.972070 Effective nuclear repulsion energy (a.u.) 598.3180448900 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0035595915 2.3113141370 2.2242844211 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 200.5 Time prior to 1st pass: 200.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4330076256 -1.08D+03 5.77D-06 8.34D-08 201.5 9.95D-06 9.86D-08 d= 0,ls=0.0,diis 2 -915.4330075275 9.81D-08 3.99D-06 3.95D-07 202.4 6.44D-06 4.41D-07 Total DFT energy = -915.433007527525 One electron energy = -1616.070812635435 Coulomb energy = 602.849740385570 Exchange-Corr. energy = -62.736616436787 Nuclear repulsion energy = 160.524681159127 Numeric. integr. density = 48.999999992898 Total iterative time = 1.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914955D+01 MO Center= 1.8D+00, 1.8D-02, 1.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.614196 3 S s 84 0.385792 3 S s 48 -0.225165 2 S s 47 -0.141432 2 S s Vector 2 Occ=1.000000D+00 E=-8.914955D+01 MO Center= -1.8D+00, 1.8D-02, 1.7D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.614197 2 S s 47 0.385792 2 S s 85 0.225166 3 S s 84 0.141432 3 S s Vector 3 Occ=1.000000D+00 E=-8.228898D+00 MO Center= 2.8D-01, 1.8D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.441152 3 S s 50 -0.390267 2 S s 86 0.391353 3 S s 49 -0.346217 2 S s 85 -0.240227 3 S s 48 0.212521 2 S s 84 -0.089622 3 S s 47 0.079286 2 S s Vector 4 Occ=1.000000D+00 E=-8.228897D+00 MO Center= -2.8D-01, 1.8D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.441217 2 S s 49 0.391360 2 S s 87 0.390339 3 S s 86 0.346226 3 S s 48 -0.240228 2 S s 85 -0.212522 3 S s 47 -0.089622 2 S s 84 -0.079286 3 S s Vector 5 Occ=1.000000D+00 E=-6.195914D+00 MO Center= 5.5D-01, 1.8D-02, 1.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.401287 3 S pz 94 0.384559 3 S py 58 0.315386 2 S pz 57 -0.302250 2 S py 92 -0.214900 3 S pz 91 0.205942 3 S py 55 0.168898 2 S pz 54 -0.161863 2 S py 102 -0.033720 3 S pz 101 0.032315 3 S py Vector 6 Occ=1.000000D+00 E=-6.195914D+00 MO Center= 5.8D-01, 1.8D-02, 1.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.403444 3 S py 95 0.386650 3 S pz 57 -0.312583 2 S py 58 -0.299533 2 S pz 91 0.216055 3 S py 92 0.207061 3 S pz 54 -0.167397 2 S py 55 -0.160409 2 S pz 101 0.033901 3 S py 102 0.032490 3 S pz Vector 7 Occ=1.000000D+00 E=-6.195914D+00 MO Center= -5.5D-01, 1.8D-02, 1.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.401284 2 S pz 57 0.384569 2 S py 95 -0.315372 3 S pz 94 0.302273 3 S py 55 -0.214896 2 S pz 54 0.205945 2 S py 92 -0.168888 3 S pz 91 0.161873 3 S py 65 -0.033701 2 S pz 64 0.032297 2 S py Vector 8 Occ=1.000000D+00 E=-6.195913D+00 MO Center= -5.8D-01, 1.8D-02, 1.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.403441 2 S py 58 0.386659 2 S pz 94 0.312569 3 S py 95 0.299557 3 S pz 54 0.216051 2 S py 55 0.207064 2 S pz 91 0.167387 3 S py 92 0.160418 3 S pz 64 0.033882 2 S py 65 0.032473 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182346D+00 MO Center= 4.4D-02, 1.8D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.504609 3 S px 56 0.495147 2 S px 90 -0.270197 3 S px 53 0.265132 2 S px 100 -0.042899 3 S px 63 0.042107 2 S px Vector 10 Occ=1.000000D+00 E=-6.182338D+00 MO Center= -4.4D-02, 1.8D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.504718 2 S px 93 0.495258 3 S px 53 0.270187 2 S px 90 0.265122 3 S px 63 0.042274 2 S px 100 0.041470 3 S px Vector 11 Occ=1.000000D+00 E=-4.200955D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032321 1 Pt s 2 -0.902033 1 Pt s 4 0.308760 1 Pt s 1 0.305197 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451019D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489614 1 Pt px 7 0.457788 1 Pt px 13 0.122869 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.430699D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355325 1 Pt py 12 0.341958 1 Pt pz 8 0.331128 1 Pt py 9 0.318671 1 Pt pz 14 0.086138 1 Pt py 15 0.082898 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430691D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355325 1 Pt pz 11 -0.341957 1 Pt py 9 0.331127 1 Pt pz 8 -0.318671 1 Pt py 15 0.086139 1 Pt pz 14 -0.082898 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767845D-01 MO Center= 3.6D-05, 1.7D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509737 2 S s 88 0.509741 3 S s 50 -0.256904 2 S s 87 -0.256906 3 S s 52 0.200002 2 S s 89 0.200004 3 S s 49 -0.156139 2 S s 86 -0.156140 3 S s 3 -0.119829 1 Pt s 25 0.091746 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.614079D-01 MO Center= -2.0D-06, 1.7D-02, 1.7D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530315 2 S s 88 -0.530310 3 S s 50 -0.265786 2 S s 87 0.265784 3 S s 52 0.198496 2 S s 89 -0.198494 3 S s 49 -0.161686 2 S s 86 0.161685 3 S s 48 0.075077 2 S s 85 -0.075076 3 S s Vector 17 Occ=1.000000D+00 E=-6.365289D-01 MO Center= 2.1D-05, 1.4D-02, 1.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.366792 1 Pt dxx 66 0.308651 2 S px 103 -0.308652 3 S px 25 0.243783 1 Pt dxx 3 -0.223535 1 Pt s 22 -0.197705 1 Pt dyy 24 -0.197706 1 Pt dzz 63 0.153560 2 S px 100 -0.153561 3 S px 51 -0.147449 2 S s Vector 18 Occ=1.000000D+00 E=-6.034908D-01 MO Center= 1.8D-05, 1.3D-02, 1.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.566932 1 Pt dxy 21 0.545640 1 Pt dxz 26 0.295977 1 Pt dxy 27 0.284861 1 Pt dxz 67 -0.220667 2 S py 104 0.220667 3 S py 68 -0.212379 2 S pz 105 0.212380 3 S pz 64 -0.106668 2 S py 101 0.106668 3 S py Vector 19 Occ=1.000000D+00 E=-6.034828D-01 MO Center= 2.1D-05, 1.3D-02, 1.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.566896 1 Pt dxz 20 0.545605 1 Pt dxy 27 -0.295965 1 Pt dxz 26 0.284850 1 Pt dxy 68 0.220722 2 S pz 105 -0.220723 3 S pz 67 -0.212432 2 S py 104 0.212433 3 S py 65 0.106695 2 S pz 102 -0.106695 3 S pz Vector 20 Occ=1.000000D+00 E=-5.576449D-01 MO Center= 1.0D-05, 1.9D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.325703 2 S pz 105 -0.325702 3 S pz 67 0.313441 2 S py 104 0.313440 3 S py 65 -0.157000 2 S pz 102 -0.157000 3 S pz 64 0.151090 2 S py 101 0.151089 3 S py 71 -0.127504 2 S pz 108 -0.127504 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576418D-01 MO Center= 1.7D-05, 1.8D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325732 2 S py 104 0.325732 3 S py 68 0.313469 2 S pz 105 0.313469 3 S pz 64 0.157016 2 S py 101 0.157016 3 S py 65 0.151105 2 S pz 102 0.151105 3 S pz 70 0.127511 2 S py 107 0.127511 3 S py Vector 22 Occ=1.000000D+00 E=-5.411902D-01 MO Center= 2.3D-05, 6.5D-03, 6.3D-03, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.605676 1 Pt dyy 24 -0.605676 1 Pt dzz 28 0.297476 1 Pt dyy 30 -0.297476 1 Pt dzz 34 0.099958 1 Pt dyy 36 -0.099958 1 Pt dzz 23 -0.046468 1 Pt dyz Vector 23 Occ=1.000000D+00 E=-5.371773D-01 MO Center= 1.6D-05, 1.9D-02, 1.8D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.444524 2 S px 103 0.444523 3 S px 63 0.209306 2 S px 100 0.209306 3 S px 69 0.165467 2 S px 106 0.165466 3 S px 16 -0.157296 1 Pt px 10 0.149679 1 Pt px 56 -0.144566 2 S px 93 -0.144566 3 S px Vector 24 Occ=1.000000D+00 E=-4.933216D-01 MO Center= 1.4D-05, 1.3D-02, 1.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.655003 1 Pt dxz 20 0.630800 1 Pt dxy 27 -0.322553 1 Pt dxz 26 0.310635 1 Pt dxy 68 -0.249433 2 S pz 105 0.249433 3 S pz 67 0.240216 2 S py 104 -0.240216 3 S py 65 -0.122522 2 S pz 102 0.122522 3 S pz Vector 25 Occ=1.000000D+00 E=-4.933184D-01 MO Center= 1.3D-05, 1.1D-02, 1.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.654965 1 Pt dxy 21 0.630763 1 Pt dxz 26 0.322539 1 Pt dxy 27 0.310621 1 Pt dxz 67 0.249369 2 S py 104 -0.249367 3 S py 68 0.240155 2 S pz 105 -0.240152 3 S pz 64 0.122492 2 S py 101 -0.122490 3 S py Vector 26 Occ=1.000000D+00 E=-4.883062D-01 MO Center= 1.6D-05, 8.6D-03, 8.3D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500377 1 Pt s 19 -0.501525 1 Pt dxx 3 -0.392742 1 Pt s 25 -0.248594 1 Pt dxx 22 0.235299 1 Pt dyy 24 0.235307 1 Pt dzz 2 0.230621 1 Pt s 6 0.200839 1 Pt s 28 0.138508 1 Pt dyy 30 0.138512 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.153280D-01 MO Center= 1.9D-05, 8.0D-03, 7.7D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170579 1 Pt dyz 29 0.599519 1 Pt dyz 35 0.265445 1 Pt dyz 82 0.026695 2 S dyz 119 0.026695 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.243825D-01 MO Center= 1.7D-05, 1.2D-03, 1.1D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.136784 1 Pt s 5 0.700806 1 Pt s 3 -0.355107 1 Pt s 19 0.335948 1 Pt dxx 69 -0.333586 2 S px 106 0.333586 3 S px 66 -0.315095 2 S px 103 0.315095 3 S px 52 -0.239232 2 S s 89 -0.239232 3 S s Vector 29 Occ=0.000000D+00 E=-1.803554D-01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743232 1 Pt pz 17 0.715190 1 Pt py 15 -0.231941 1 Pt pz 14 0.223190 1 Pt py 12 0.198297 1 Pt pz 11 -0.190816 1 Pt py 80 -0.117980 2 S dxz 117 0.117980 3 S dxz 71 0.113551 2 S pz 79 0.113528 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.803457D-01 MO Center= 1.8D-05, 2.2D-02, 2.1D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.743176 1 Pt py 18 0.715136 1 Pt pz 14 0.231886 1 Pt py 15 0.223137 1 Pt pz 11 -0.198259 1 Pt py 12 -0.190779 1 Pt pz 79 0.117920 2 S dxy 116 -0.117920 3 S dxy 70 -0.113565 2 S py 80 0.113471 2 S dxz Vector 31 Occ=0.000000D+00 E=-1.205794D-01 MO Center= 2.6D-05, 9.2D-03, 8.8D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.499493 2 S s 96 -1.499500 3 S s 16 0.529262 1 Pt px 69 0.309384 2 S px 106 0.309387 3 S px 51 -0.297880 2 S s 88 0.297881 3 S s 52 -0.265220 2 S s 89 0.265220 3 S s 50 0.099463 2 S s Vector 32 Occ=0.000000D+00 E=-1.116793D-01 MO Center= 8.5D-06, 1.5D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.482792 2 S s 96 1.482787 3 S s 31 -0.738170 1 Pt dxx 4 -0.646363 1 Pt s 34 -0.486882 1 Pt dyy 36 -0.486882 1 Pt dzz 69 0.482437 2 S px 106 -0.482436 3 S px 3 0.398672 1 Pt s 6 -0.398514 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.086585D-02 MO Center= 3.6D-05, 6.3D-03, 6.2D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.824588 2 S py 98 0.824591 3 S py 62 0.788467 2 S pz 99 0.788470 3 S pz 17 -0.599452 1 Pt py 18 -0.573194 1 Pt pz 70 -0.201801 2 S py 107 -0.201802 3 S py 71 -0.192960 2 S pz 108 -0.192961 3 S pz Vector 34 Occ=0.000000D+00 E=-7.086178D-02 MO Center= 3.1D-05, 2.2D-02, 2.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.825072 2 S pz 99 -0.825076 3 S pz 61 0.788936 2 S py 98 0.788940 3 S py 18 0.599638 1 Pt pz 17 -0.573374 1 Pt py 71 0.201966 2 S pz 108 0.201967 3 S pz 70 -0.193121 2 S py 107 -0.193122 3 S py Vector 35 Occ=0.000000D+00 E=-6.438521D-02 MO Center= 9.1D-06, 4.0D-02, 3.9D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.424666 1 Pt s 60 -1.387584 2 S px 97 1.387585 3 S px 59 -0.440946 2 S s 96 -0.440946 3 S s 69 0.404116 2 S px 106 -0.404117 3 S px 52 0.319053 2 S s 89 0.319054 3 S s 66 0.152981 2 S px Vector 36 Occ=0.000000D+00 E=-6.235603D-02 MO Center= 2.0D-05, 2.2D-02, 2.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.796253 2 S py 98 -0.796252 3 S py 62 0.759178 2 S pz 99 -0.759177 3 S pz 70 -0.227701 2 S py 107 0.227700 3 S py 71 -0.217098 2 S pz 108 0.217098 3 S pz 67 -0.114704 2 S py 104 0.114704 3 S py Vector 37 Occ=0.000000D+00 E=-6.235369D-02 MO Center= 3.1D-06, 1.8D-02, 1.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.796317 2 S pz 99 0.796313 3 S pz 61 0.759240 2 S py 98 -0.759236 3 S py 71 0.227768 2 S pz 108 -0.227767 3 S pz 70 -0.217164 2 S py 107 0.217162 3 S py 68 0.114717 2 S pz 105 -0.114716 3 S pz Vector 38 Occ=0.000000D+00 E=-5.353138D-02 MO Center= 3.2D-06, 2.7D-02, 2.6D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983920 2 S s 96 -1.983919 3 S s 16 1.823400 1 Pt px 60 1.740019 2 S px 97 1.740014 3 S px 52 0.225530 2 S s 89 -0.225532 3 S s 78 -0.204548 2 S dxx 115 0.204548 3 S dxx 69 0.190323 2 S px Vector 39 Occ=0.000000D+00 E= 2.368306D-02 MO Center= 1.7D-05, -1.1D-02, -1.0D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.674709 1 Pt px 59 4.240658 2 S s 96 -4.240671 3 S s 69 1.728106 2 S px 106 1.728104 3 S px 52 1.415597 2 S s 89 -1.415593 3 S s 60 0.670328 2 S px 97 0.670335 3 S px 78 -0.256447 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.093459D-02 MO Center= 1.8D-05, 1.1D-02, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.790815 1 Pt dyy 36 -0.790814 1 Pt dzz 81 0.274603 2 S dyy 83 -0.274603 2 S dzz 118 0.274603 3 S dyy 120 -0.274603 3 S dzz 28 -0.262922 1 Pt dyy 30 0.262923 1 Pt dzz 22 -0.206220 1 Pt dyy 24 0.206220 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.746414D-02 MO Center= 1.9D-05, 1.1D-02, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543393 1 Pt dyz 82 0.575625 2 S dyz 119 0.575627 3 S dyz 29 -0.557445 1 Pt dyz 23 -0.437654 1 Pt dyz 76 0.137088 2 S dyz 113 0.137089 3 S dyz 34 0.030172 1 Pt dyy 36 -0.029032 1 Pt dzz Vector 42 Occ=0.000000D+00 E= 4.692537D-02 MO Center= 1.5D-05, -4.0D-03, -3.8D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.420783 1 Pt s 59 -5.954147 2 S s 96 -5.954126 3 S s 4 -3.387232 1 Pt s 60 -3.190110 2 S px 97 3.190106 3 S px 34 -3.049910 1 Pt dyy 36 -3.049922 1 Pt dzz 31 -2.702890 1 Pt dxx 25 -1.722504 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.885350D-02 MO Center= 1.8D-05, 1.3D-02, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347132 1 Pt dxz 32 1.296447 1 Pt dxy 71 -0.478053 2 S pz 108 0.478053 3 S pz 70 0.460067 2 S py 107 -0.460067 3 S py 27 0.397083 1 Pt dxz 80 0.392434 2 S dxz 117 0.392434 3 S dxz 26 -0.382143 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.887925D-02 MO Center= 1.9D-05, 2.3D-02, 2.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.347042 1 Pt dxy 33 1.296361 1 Pt dxz 70 0.477864 2 S py 107 -0.477863 3 S py 71 0.459884 2 S pz 108 -0.459884 3 S pz 26 -0.396954 1 Pt dxy 79 -0.392312 2 S dxy 116 -0.392313 3 S dxy 27 -0.382019 1 Pt dxz Vector 45 Occ=0.000000D+00 E= 1.137202D-01 MO Center= 1.8D-05, 1.8D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.543474 2 S dyy 83 -0.543474 2 S dzz 118 -0.543474 3 S dyy 120 0.543475 3 S dzz 75 0.124856 2 S dyy 77 -0.124856 2 S dzz 112 -0.124856 3 S dyy 114 0.124856 3 S dzz 40 -0.064547 1 Pt fxyy 42 0.064547 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.137872D-01 MO Center= 1.8D-05, 1.8D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.087022 2 S dyz 119 -1.087023 3 S dyz 76 0.249745 2 S dyz 113 -0.249745 3 S dyz 41 -0.124828 1 Pt fxyz Vector 47 Occ=0.000000D+00 E= 1.141981D-01 MO Center= 2.6D-05, 1.7D-02, 1.7D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.388338 1 Pt s 52 -3.283349 2 S s 89 -3.283354 3 S s 69 -2.620918 2 S px 106 2.620922 3 S px 60 1.992162 2 S px 97 -1.992172 3 S px 6 -1.531981 1 Pt s 4 -1.459228 1 Pt s 31 1.435586 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271352D-01 MO Center= 7.9D-06, 1.5D-02, 1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.680703 2 S s 96 -2.680700 3 S s 16 2.428172 1 Pt px 60 2.328130 2 S px 97 2.328122 3 S px 69 -1.162726 2 S px 106 -1.162716 3 S px 52 -0.816597 2 S s 89 0.816583 3 S s 13 -0.775624 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.315047D-01 MO Center= 2.2D-05, 1.8D-02, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.264909 2 S pz 108 -1.264912 3 S pz 70 1.227124 2 S py 107 1.227127 3 S py 62 0.862854 2 S pz 99 0.862857 3 S pz 61 -0.837081 2 S py 98 -0.837084 3 S py 68 0.422293 2 S pz 105 0.422294 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315059D-01 MO Center= 2.2D-05, 3.6D-02, 3.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.264557 2 S py 107 1.264560 3 S py 71 1.226788 2 S pz 108 1.226792 3 S pz 61 -0.862820 2 S py 98 -0.862823 3 S py 62 -0.837048 2 S pz 99 -0.837051 3 S pz 67 -0.422149 2 S py 104 -0.422150 3 S py Vector 51 Occ=0.000000D+00 E= 1.572219D-01 MO Center= 1.2D-05, 1.8D-02, 1.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.454384 2 S pz 108 1.454381 3 S pz 70 1.406627 2 S py 107 -1.406625 3 S py 62 1.148172 2 S pz 99 -1.148170 3 S pz 61 -1.110470 2 S py 98 1.110468 3 S py 68 0.458134 2 S pz 105 -0.458133 3 S pz Vector 52 Occ=0.000000D+00 E= 1.572264D-01 MO Center= 7.4D-06, 2.3D-02, 2.2D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.454289 2 S py 107 -1.454284 3 S py 71 1.406536 2 S pz 108 -1.406531 3 S pz 61 -1.148049 2 S py 98 1.148048 3 S py 62 -1.110352 2 S pz 99 1.110351 3 S pz 67 -0.458098 2 S py 104 0.458096 3 S py Vector 53 Occ=0.000000D+00 E= 1.654925D-01 MO Center= 4.7D-05, 2.9D-02, 2.7D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.704018 1 Pt s 4 -4.108295 1 Pt s 31 -3.344386 1 Pt dxx 28 -1.964905 1 Pt dyy 30 -1.964830 1 Pt dzz 34 -1.934359 1 Pt dyy 36 -1.934598 1 Pt dzz 25 -1.788523 1 Pt dxx 69 1.766582 2 S px 106 -1.766604 3 S px Vector 54 Occ=0.000000D+00 E= 1.695050D-01 MO Center= 1.7D-05, -9.7D-03, -9.4D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.771947 1 Pt pz 17 0.742893 1 Pt py 80 0.684664 2 S dxz 117 -0.684663 3 S dxz 79 -0.658895 2 S dxy 116 0.658895 3 S dxy 15 0.463005 1 Pt pz 14 -0.445579 1 Pt py 71 0.390045 2 S pz 108 0.390043 3 S pz Vector 55 Occ=0.000000D+00 E= 1.695876D-01 MO Center= 3.4D-06, -1.2D-02, -1.1D-02, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.923503 1 Pt s 17 0.764668 1 Pt py 18 0.735888 1 Pt pz 79 -0.679549 2 S dxy 116 0.679550 3 S dxy 80 -0.653973 2 S dxz 117 0.653974 3 S dxz 4 -0.578047 1 Pt s 14 -0.459000 1 Pt py 15 -0.441725 1 Pt pz Vector 56 Occ=0.000000D+00 E= 1.757106D-01 MO Center= 1.4D-05, 4.1D-02, 3.9D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.650307 1 Pt dyy 36 -0.650309 1 Pt dzz 81 -0.474710 2 S dyy 83 0.474710 2 S dzz 118 -0.474709 3 S dyy 120 0.474709 3 S dzz 28 -0.179970 1 Pt dyy 30 0.179969 1 Pt dzz 22 -0.125955 1 Pt dyy 24 0.125955 1 Pt dzz Vector 57 Occ=0.000000D+00 E= 1.784527D-01 MO Center= 1.4D-05, 3.3D-02, 3.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.351550 1 Pt dyz 82 -0.935446 2 S dyz 119 -0.935444 3 S dyz 29 -0.400080 1 Pt dyz 23 -0.272967 1 Pt dyz 76 -0.221297 2 S dyz 113 -0.221296 3 S dyz 17 0.046551 1 Pt py 18 0.044801 1 Pt pz 79 -0.043333 2 S dxy Vector 58 Occ=0.000000D+00 E= 1.828347D-01 MO Center= 6.7D-06, 2.6D-02, 2.5D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.502515 1 Pt px 59 1.997447 2 S s 96 -1.997440 3 S s 69 1.953095 2 S px 106 1.953087 3 S px 52 -0.879849 2 S s 89 0.879846 3 S s 78 0.558513 2 S dxx 115 -0.558510 3 S dxx 66 -0.531848 2 S px Vector 59 Occ=0.000000D+00 E= 3.477632D-01 MO Center= 3.8D-05, -1.2D-02, -1.2D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.998353 1 Pt px 52 7.781217 2 S s 89 -7.781325 3 S s 59 3.625289 2 S s 96 -3.625132 3 S s 69 2.821748 2 S px 106 2.821779 3 S px 51 -2.090092 2 S s 88 2.090127 3 S s 81 -1.313231 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.497487D-01 MO Center= -3.7D-06, 5.7D-05, 5.4D-05, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.927843 1 Pt s 5 9.232611 1 Pt s 4 -8.220534 1 Pt s 34 -6.297021 1 Pt dyy 36 -6.297025 1 Pt dzz 59 -5.465415 2 S s 96 -5.465533 3 S s 31 -5.084390 1 Pt dxx 25 -3.941333 1 Pt dxx 52 3.719226 2 S s Vector 61 Occ=0.000000D+00 E= 3.763192D-01 MO Center= 1.7D-05, 9.8D-03, 9.5D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.019804 1 Pt pz 14 1.944423 1 Pt py 12 0.843057 1 Pt pz 11 -0.811593 1 Pt py 18 0.733481 1 Pt pz 17 -0.706107 1 Pt py 62 -0.473478 2 S pz 99 -0.473478 3 S pz 39 0.461022 1 Pt fxxz 61 0.455807 2 S py Vector 62 Occ=0.000000D+00 E= 3.763542D-01 MO Center= 1.4D-05, -3.0D-03, -2.9D-03, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.016662 1 Pt py 15 1.941400 1 Pt pz 6 -1.220843 1 Pt s 11 -0.841734 1 Pt py 12 -0.810320 1 Pt pz 17 -0.733346 1 Pt py 18 -0.705977 1 Pt pz 5 -0.621448 1 Pt s 4 0.491998 1 Pt s 61 0.471942 2 S py Vector 63 Occ=0.000000D+00 E= 4.015094D-01 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.153620 1 Pt dxz 32 2.072739 1 Pt dxy 71 -0.946735 2 S pz 108 0.946735 3 S pz 70 0.911179 2 S py 107 -0.911179 3 S py 80 -0.813070 2 S dxz 117 -0.813070 3 S dxz 79 0.782534 2 S dxy 116 0.782534 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.015851D-01 MO Center= 1.8D-05, 2.8D-02, 2.7D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.153870 1 Pt dxy 33 2.072979 1 Pt dxz 70 0.945778 2 S py 107 -0.945778 3 S py 71 0.910258 2 S pz 108 -0.910258 3 S pz 79 0.812622 2 S dxy 116 0.812622 3 S dxy 80 0.782103 2 S dxz 117 0.782103 3 S dxz Vector 65 Occ=0.000000D+00 E= 4.202268D-01 MO Center= 1.7D-05, 2.4D-02, 2.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.958497 1 Pt s 4 -3.781922 1 Pt s 6 3.049870 1 Pt s 31 -2.963639 1 Pt dxx 28 -1.716634 1 Pt dyy 30 -1.716633 1 Pt dzz 34 -1.451547 1 Pt dyy 36 -1.451551 1 Pt dzz 25 -1.272237 1 Pt dxx 69 -0.816002 2 S px Vector 66 Occ=0.000000D+00 E= 5.448855D-01 MO Center= 1.8D-05, 6.9D-03, 6.7D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.955042 2 S s 89 -8.955038 3 S s 31 8.653610 1 Pt dxx 6 -3.802359 1 Pt s 69 -3.262749 2 S px 106 3.262748 3 S px 5 3.036229 1 Pt s 60 1.634823 2 S px 97 -1.634824 3 S px 51 1.589551 2 S s Vector 67 Occ=0.000000D+00 E= 7.122567D-01 MO Center= 1.7D-05, 1.0D-02, 9.9D-03, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.543994 1 Pt px 52 3.076255 2 S s 89 -3.076255 3 S s 69 1.580619 2 S px 106 1.580619 3 S px 10 -1.348711 1 Pt px 16 1.159583 1 Pt px 51 -1.042487 2 S s 88 1.042487 3 S s 37 -0.833145 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.241407D-01 MO Center= 1.7D-05, 8.2D-03, 7.9D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.845018 1 Pt s 4 -23.262235 1 Pt s 6 14.531321 1 Pt s 25 -12.281798 1 Pt dxx 28 -11.906354 1 Pt dyy 30 -11.906354 1 Pt dzz 31 -9.329265 1 Pt dxx 34 -8.285802 1 Pt dyy 36 -8.285802 1 Pt dzz 3 4.516143 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107418D+00 MO Center= 1.8D-05, 8.5D-03, 8.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442930 1 Pt dyy 30 -1.442929 1 Pt dzz 22 -0.948822 1 Pt dyy 24 0.948822 1 Pt dzz 34 -0.689776 1 Pt dyy 36 0.689776 1 Pt dzz 29 -0.110704 1 Pt dyz 23 0.072795 1 Pt dyz 35 0.052921 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.127031D+00 MO Center= 1.7D-05, 8.5D-03, 8.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873700 1 Pt dyz 23 -1.914742 1 Pt dyz 35 -1.364478 1 Pt dyz 28 0.055460 1 Pt dyy 30 -0.054778 1 Pt dzz 22 -0.036769 1 Pt dyy 24 0.036682 1 Pt dzz 82 0.034377 2 S dyz 119 0.034377 3 S dyz 36 0.026433 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.130369D+00 MO Center= 2.1D-05, 5.6D-03, 5.4D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.997180 2 S s 89 -5.997195 3 S s 16 3.720968 1 Pt px 81 -1.896710 2 S dyy 83 -1.896710 2 S dzz 118 1.896714 3 S dyy 120 1.896714 3 S dzz 78 -1.736939 2 S dxx 115 1.736943 3 S dxx 69 1.299100 2 S px Vector 72 Occ=0.000000D+00 E= 1.144000D+00 MO Center= 1.7D-05, 1.2D-02, 1.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.123951 1 Pt dxz 26 2.044187 1 Pt dxy 21 1.333326 1 Pt dxz 33 1.312105 1 Pt dxz 20 -1.283254 1 Pt dxy 32 -1.262829 1 Pt dxy 68 0.254226 2 S pz 105 -0.254226 3 S pz 67 -0.244679 2 S py 104 0.244679 3 S py Vector 73 Occ=0.000000D+00 E= 1.144057D+00 MO Center= 1.4D-05, 2.1D-02, 2.0D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.120681 1 Pt dxy 27 2.041040 1 Pt dxz 20 -1.331035 1 Pt dxy 32 -1.311084 1 Pt dxy 21 -1.281049 1 Pt dxz 33 -1.261847 1 Pt dxz 52 -0.326781 2 S s 89 0.326641 3 S s 67 -0.254068 2 S py 104 0.254067 3 S py Vector 74 Occ=0.000000D+00 E= 1.165369D+00 MO Center= 1.6D-05, 2.0D-02, 1.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.525513 1 Pt fxxy 39 1.467780 1 Pt fxxz 43 -0.407844 1 Pt fyyy 46 -0.406203 1 Pt fzzz 67 0.404132 2 S py 104 0.404133 3 S py 64 -0.387082 2 S py 68 0.388838 2 S pz 101 -0.387082 3 S py 105 0.388838 3 S pz Vector 75 Occ=0.000000D+00 E= 1.165382D+00 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.525968 1 Pt fxxz 38 1.468218 1 Pt fxxy 43 -0.406408 1 Pt fyyy 46 0.408048 1 Pt fzzz 68 -0.404346 2 S pz 105 -0.404346 3 S pz 65 0.387308 2 S pz 67 0.389044 2 S py 102 0.387308 3 S pz 104 0.389044 3 S py Vector 76 Occ=0.000000D+00 E= 1.173628D+00 MO Center= 1.7D-05, 5.7D-03, 5.5D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.926013 1 Pt fxyy 42 -1.926013 1 Pt fxzz 41 -0.147768 1 Pt fxyz 75 0.058677 2 S dyy 77 -0.058677 2 S dzz 112 -0.058678 3 S dyy 114 0.058678 3 S dzz 27 0.029647 1 Pt dxz 26 -0.028532 1 Pt dxy Vector 77 Occ=0.000000D+00 E= 1.192312D+00 MO Center= 1.7D-05, 6.6D-03, 6.4D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.851350 1 Pt fxyz 76 0.120425 2 S dyz 113 -0.120425 3 S dyz 40 0.073744 1 Pt fxyy 42 -0.073998 1 Pt fxzz Vector 78 Occ=0.000000D+00 E= 1.207473D+00 MO Center= 2.4D-05, 1.4D-02, 1.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.773759 1 Pt fyyz 45 1.584553 1 Pt fyzz 5 0.918172 1 Pt s 6 0.878430 1 Pt s 4 -0.649236 1 Pt s 46 -0.549610 1 Pt fzzz 52 0.509852 2 S s 89 0.510302 3 S s 43 -0.484933 1 Pt fyyy 25 -0.357965 1 Pt dxx Vector 79 Occ=0.000000D+00 E= 1.207485D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778580 1 Pt fyzz 44 -1.588957 1 Pt fyyz 43 -0.550276 1 Pt fyyy 46 0.485422 1 Pt fzzz 39 0.257842 1 Pt fxxz 38 -0.248246 1 Pt fxxy 68 0.080659 2 S pz 105 0.080659 3 S pz 67 -0.077657 2 S py 104 -0.077657 3 S py Vector 80 Occ=0.000000D+00 E= 1.210079D+00 MO Center= 1.2D-05, -3.1D-03, -3.0D-03, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.538702 1 Pt s 6 12.122552 1 Pt s 4 -8.851640 1 Pt s 52 6.884004 2 S s 89 6.883982 3 S s 25 -4.941152 1 Pt dxx 34 -4.389672 1 Pt dyy 36 -4.389680 1 Pt dzz 31 -4.344603 1 Pt dxx 28 -3.904535 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320361D+00 MO Center= 1.7D-05, 1.7D-02, 1.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712418 2 S s 89 -5.712417 3 S s 16 2.007077 1 Pt px 78 -1.911338 2 S dxx 115 1.911337 3 S dxx 81 -1.898325 2 S dyy 83 -1.898324 2 S dzz 118 1.898324 3 S dyy 120 1.898324 3 S dzz 50 -0.772225 2 S s Vector 82 Occ=0.000000D+00 E= 1.416018D+00 MO Center= 2.7D-05, 1.7D-02, 1.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993457 2 S pz 105 0.993461 3 S pz 67 0.955906 2 S py 104 -0.955910 3 S py 65 0.881261 2 S pz 102 -0.881265 3 S pz 64 -0.847951 2 S py 101 0.847955 3 S py 71 0.842262 2 S pz 108 -0.842265 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416027D+00 MO Center= 2.7D-05, 1.6D-02, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993424 2 S py 104 -0.993428 3 S py 68 0.955874 2 S pz 105 -0.955879 3 S pz 64 -0.881228 2 S py 101 0.881232 3 S py 65 -0.847919 2 S pz 102 0.847923 3 S pz 70 -0.842223 2 S py 107 0.842226 3 S py Vector 84 Occ=0.000000D+00 E= 1.436177D+00 MO Center= 6.7D-06, 1.8D-02, 1.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.924138 2 S py 104 -0.924133 3 S py 68 -0.889563 2 S pz 105 -0.889558 3 S pz 38 0.846851 1 Pt fxxy 39 0.815168 1 Pt fxxz 64 0.818195 2 S py 101 0.818191 3 S py 65 0.787584 2 S pz 102 0.787580 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436188D+00 MO Center= 7.1D-06, 1.6D-02, 1.6D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924101 2 S pz 105 0.924096 3 S pz 67 -0.889528 2 S py 104 -0.889523 3 S py 39 -0.846979 1 Pt fxxz 38 0.815291 1 Pt fxxy 65 -0.818162 2 S pz 102 -0.818158 3 S pz 64 0.787553 2 S py 101 0.787548 3 S py Vector 86 Occ=0.000000D+00 E= 1.530119D+00 MO Center= 1.7D-05, 1.0D-02, 1.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.588352 1 Pt s 4 -11.435016 1 Pt s 31 -8.110223 1 Pt dxx 6 7.892518 1 Pt s 52 6.844697 2 S s 89 6.844694 3 S s 28 -6.396381 1 Pt dyy 30 -6.396381 1 Pt dzz 25 -3.895619 1 Pt dxx 34 -3.644509 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.724994D+00 MO Center= 1.8D-05, 1.5D-02, 1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.004009 2 S s 89 -3.004013 3 S s 16 1.468902 1 Pt px 69 1.415533 2 S px 106 1.415534 3 S px 66 -1.278421 2 S px 103 -1.278421 3 S px 81 -1.024155 2 S dyy 83 -1.024157 2 S dzz 118 1.024156 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807427D+00 MO Center= 1.6D-05, 1.6D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.592021 1 Pt s 4 -5.441590 1 Pt s 28 -3.683670 1 Pt dyy 30 -3.683673 1 Pt dzz 6 3.025344 1 Pt s 34 -1.894658 1 Pt dyy 36 -1.894658 1 Pt dzz 31 -1.802903 1 Pt dxx 25 -1.686763 1 Pt dxx 52 1.527393 2 S s Vector 89 Occ=0.000000D+00 E= 1.817056D+00 MO Center= 4.2D-05, 1.8D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674480 2 S dyy 77 -0.674480 2 S dzz 112 -0.674487 3 S dyy 114 0.674487 3 S dzz 81 -0.423421 2 S dyy 83 0.423421 2 S dzz 118 0.423426 3 S dyy 120 -0.423426 3 S dzz 40 -0.193524 1 Pt fxyy 42 0.193525 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817165D+00 MO Center= 4.3D-05, 1.8D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.348683 2 S dyz 113 -1.348698 3 S dyz 82 -0.846790 2 S dyz 119 0.846800 3 S dyz 41 -0.396598 1 Pt fxyz 75 0.025831 2 S dyy 77 -0.025891 2 S dzz 112 -0.025831 3 S dyy 114 0.025892 3 S dzz Vector 91 Occ=0.000000D+00 E= 1.829719D+00 MO Center= -8.2D-06, 1.8D-02, 1.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677485 2 S dyy 77 -0.677485 2 S dzz 112 0.677477 3 S dyy 114 -0.677477 3 S dzz 81 -0.436378 2 S dyy 83 0.436380 2 S dzz 118 -0.436374 3 S dyy 120 0.436375 3 S dzz 34 0.121551 1 Pt dyy 36 -0.121547 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829723D+00 MO Center= -8.4D-06, 1.8D-02, 1.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354960 2 S dyz 113 1.354945 3 S dyz 82 -0.872777 2 S dyz 119 -0.872767 3 S dyz 35 0.243707 1 Pt dyz 29 -0.120219 1 Pt dyz 23 0.040355 1 Pt dyz 75 0.025737 2 S dyy 77 -0.025733 2 S dzz 112 0.025736 3 S dyy Vector 93 Occ=0.000000D+00 E= 1.933478D+00 MO Center= 2.0D-05, 1.7D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941825 2 S dxz 111 0.941826 3 S dxz 73 0.906369 2 S dxy 110 -0.906370 3 S dxy 39 -0.782003 1 Pt fxxz 38 0.752564 1 Pt fxxy 80 0.675406 2 S dxz 117 -0.675407 3 S dxz 79 -0.649980 2 S dxy 116 0.649981 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.933532D+00 MO Center= 2.0D-05, 1.7D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.941701 2 S dxy 110 -0.941702 3 S dxy 74 0.906250 2 S dxz 111 -0.906251 3 S dxz 38 0.781708 1 Pt fxxy 39 0.752280 1 Pt fxxz 79 -0.675398 2 S dxy 116 0.675399 3 S dxy 80 -0.649972 2 S dxz 117 0.649973 3 S dxz Vector 95 Occ=0.000000D+00 E= 1.998491D+00 MO Center= 1.4D-05, 1.7D-02, 1.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990965 2 S dxz 111 -0.990964 3 S dxz 73 0.953782 2 S dxy 110 0.953781 3 S dxy 80 0.828950 2 S dxz 117 0.828949 3 S dxz 79 -0.797846 2 S dxy 116 -0.797845 3 S dxy 33 0.628117 1 Pt dxz 32 -0.604549 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998502D+00 MO Center= 1.4D-05, 1.7D-02, 1.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990925 2 S dxy 110 0.990924 3 S dxy 74 0.953744 2 S dxz 111 0.953743 3 S dxz 79 -0.828932 2 S dxy 116 -0.828931 3 S dxy 80 -0.797829 2 S dxz 117 -0.797828 3 S dxz 32 -0.628321 1 Pt dxy 33 -0.604746 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190415D+00 MO Center= 1.7D-05, 8.7D-03, 8.4D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.258094 1 Pt pz 14 3.171186 1 Pt py 44 1.974800 1 Pt fyyz 46 1.959986 1 Pt fzzz 45 -1.923920 1 Pt fyzz 43 -1.907105 1 Pt fyyy 39 1.762065 1 Pt fxxz 38 -1.715065 1 Pt fxxy 12 0.659978 1 Pt pz 11 -0.642374 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190419D+00 MO Center= 1.9D-05, 7.5D-03, 7.2D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.257838 1 Pt py 15 3.170943 1 Pt pz 45 -1.974613 1 Pt fyzz 43 -1.959819 1 Pt fyyy 44 -1.923740 1 Pt fyyz 46 -1.906947 1 Pt fzzz 38 -1.762118 1 Pt fxxy 39 -1.715116 1 Pt fxxz 11 -0.659917 1 Pt py 12 -0.642315 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203861D+00 MO Center= 1.7D-05, 1.6D-02, 1.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926872 1 Pt px 13 1.418471 1 Pt px 52 1.327660 2 S s 89 -1.327663 3 S s 59 1.050608 2 S s 96 -1.050606 3 S s 51 -0.801375 2 S s 78 0.797731 2 S dxx 88 0.801376 3 S s 115 -0.797731 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352482D+00 MO Center= 1.6D-05, 1.3D-02, 1.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.523021 1 Pt s 4 -4.558250 1 Pt s 28 -3.368107 1 Pt dyy 30 -3.368109 1 Pt dzz 52 -2.484004 2 S s 89 -2.484003 3 S s 6 1.732303 1 Pt s 66 -1.728041 2 S px 103 1.728041 3 S px 34 -1.487892 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506749D+00 MO Center= 1.7D-05, 9.0D-03, 8.7D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.130474 1 Pt px 40 -3.985917 1 Pt fxyy 42 -3.985922 1 Pt fxzz 37 -2.960043 1 Pt fxxx 10 -1.799597 1 Pt px 16 -0.815788 1 Pt px 66 0.661514 2 S px 103 0.661514 3 S px 78 0.647249 2 S dxx 115 -0.647249 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547597D+00 MO Center= 1.7D-05, 1.1D-02, 1.0D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.882208 1 Pt s 25 -6.322648 1 Pt dxx 28 -5.563876 1 Pt dyy 30 -5.563875 1 Pt dzz 3 -4.509759 1 Pt s 31 -3.308099 1 Pt dxx 6 2.208840 1 Pt s 34 -2.177652 1 Pt dyy 36 -2.177652 1 Pt dzz 52 1.203642 2 S s Vector 103 Occ=0.000000D+00 E= 3.569733D+00 MO Center= 3.2D-05, 1.7D-02, 1.7D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.031125 1 Pt s 6 5.964632 1 Pt s 51 5.529900 2 S s 88 5.529935 3 S s 52 5.319197 2 S s 89 5.319235 3 S s 4 -4.496362 1 Pt s 28 -2.749038 1 Pt dyy 30 -2.749038 1 Pt dzz 31 -2.625401 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585616D+00 MO Center= 2.1D-06, 1.7D-02, 1.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.764705 2 S s 89 -5.764671 3 S s 51 5.409458 2 S s 88 -5.409422 3 S s 81 -2.604028 2 S dyy 83 -2.604027 2 S dzz 118 2.604012 3 S dyy 120 2.604011 3 S dzz 78 -2.492380 2 S dxx 115 2.492363 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196136D+01 MO Center= 3.6D-05, 1.8D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646970 2 S s 88 3.646999 3 S s 5 2.670261 1 Pt s 6 2.475216 1 Pt s 52 2.411198 2 S s 89 2.411219 3 S s 49 -2.251707 2 S s 86 -2.251725 3 S s 4 -1.860642 1 Pt s 72 -1.687919 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197912D+01 MO Center= -1.5D-06, 1.8D-02, 1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627259 2 S s 88 -3.627229 3 S s 52 2.584407 2 S s 89 -2.584388 3 S s 49 -2.252786 2 S s 86 2.252768 3 S s 72 -1.708323 2 S dxx 109 1.708310 3 S dxx 75 -1.698960 2 S dyy 77 -1.698960 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314685D+01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.032993 1 Pt s 3 -13.985636 1 Pt s 19 -11.333212 1 Pt dxx 22 -11.375553 1 Pt dyy 24 -11.375553 1 Pt dzz 2 -6.332353 1 Pt s 1 2.405059 1 Pt s 5 1.783478 1 Pt s 25 -0.840502 1 Pt dxx 6 -0.810103 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698264D+01 MO Center= 5.3D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700930 2 S pz 95 -0.700941 3 S pz 57 0.673570 2 S py 94 0.673580 3 S py 55 0.617601 2 S pz 92 0.617610 3 S pz 54 -0.593493 2 S py 91 -0.593502 3 S py 65 0.479329 2 S pz 102 0.479336 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698265D+01 MO Center= 5.5D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700909 2 S py 94 0.700921 3 S py 58 0.673549 2 S pz 95 0.673560 3 S pz 54 -0.617582 2 S py 91 -0.617592 3 S py 55 -0.593475 2 S pz 92 -0.593484 3 S pz 64 -0.479315 2 S py 101 -0.479322 3 S py Vector 110 Occ=0.000000D+00 E= 1.699203D+01 MO Center= -1.9D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701289 2 S pz 95 0.701278 3 S pz 57 0.674312 2 S py 94 -0.674301 3 S py 55 0.617500 2 S pz 92 -0.617491 3 S pz 54 -0.593747 2 S py 91 0.593737 3 S py 65 0.481508 2 S pz 102 -0.481501 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699204D+01 MO Center= -2.1D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701282 2 S py 94 -0.701270 3 S py 58 0.674305 2 S pz 95 -0.674294 3 S pz 54 -0.617494 2 S py 91 0.617484 3 S py 55 -0.593741 2 S pz 92 0.593731 3 S pz 64 -0.481504 2 S py 101 0.481497 3 S py Vector 112 Occ=0.000000D+00 E= 1.714307D+01 MO Center= 1.8D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984371 2 S px 93 0.984372 3 S px 53 -0.857930 2 S px 90 -0.857931 3 S px 63 -0.721221 2 S px 100 -0.721221 3 S px 66 0.504446 2 S px 103 0.504447 3 S px 13 0.395203 1 Pt px 69 -0.274932 2 S px Vector 113 Occ=0.000000D+00 E= 1.735521D+01 MO Center= 1.6D-05, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001741 2 S px 93 1.001740 3 S px 31 0.915046 1 Pt dxx 52 -0.878085 2 S s 89 -0.878085 3 S s 53 0.859865 2 S px 90 -0.859864 3 S px 63 0.806218 2 S px 100 -0.806217 3 S px 66 -0.771533 2 S px Vector 114 Occ=0.000000D+00 E= 4.932316D+01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100376 1 Pt pz 11 2.985135 1 Pt py 9 2.351218 1 Pt pz 8 -2.263823 1 Pt py 44 2.014515 1 Pt fyyz 46 2.014522 1 Pt fzzz 39 2.000906 1 Pt fxxz 43 -1.939643 1 Pt fyyy 45 -1.939635 1 Pt fyzz 38 -1.926532 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932326D+01 MO Center= 1.7D-05, 8.5D-03, 8.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100362 1 Pt py 12 2.985122 1 Pt pz 8 -2.351219 1 Pt py 9 -2.263824 1 Pt pz 43 -2.014550 1 Pt fyyy 45 -2.014541 1 Pt fyzz 38 -2.000918 1 Pt fxxy 44 -1.939660 1 Pt fyyz 46 -1.939669 1 Pt fzzz 39 -1.926544 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027079D+01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121185 1 Pt px 13 3.338052 1 Pt px 7 -3.274284 1 Pt px 40 -3.156756 1 Pt fxyy 42 -3.156756 1 Pt fxzz 37 -3.048931 1 Pt fxxx 16 -0.443166 1 Pt px 59 -0.345195 2 S s 96 0.345195 3 S s 52 0.236659 2 S s Vector 117 Occ=0.000000D+00 E= 7.954152D+01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390887 1 Pt s 2 -9.888142 1 Pt s 19 -9.581374 1 Pt dxx 22 -9.593673 1 Pt dyy 24 -9.593673 1 Pt dzz 3 -9.030089 1 Pt s 1 4.699743 1 Pt s 5 -1.058541 1 Pt s 6 -0.705725 1 Pt s 31 0.329870 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942238D+02 MO Center= 3.7D-05, 1.8D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378221 2 S s 85 1.378233 3 S s 49 -1.226922 2 S s 86 -1.226933 3 S s 47 -1.098517 2 S s 84 -1.098526 3 S s 51 0.832388 2 S s 88 0.832395 3 S s 5 0.612526 1 Pt s 50 0.610475 2 S s Vector 119 Occ=0.000000D+00 E= 1.942410D+02 MO Center= -3.0D-06, 1.8D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378386 2 S s 85 -1.378374 3 S s 49 -1.227783 2 S s 86 1.227772 3 S s 47 -1.098559 2 S s 84 1.098549 3 S s 51 0.827510 2 S s 88 -0.827503 3 S s 50 0.607841 2 S s 87 -0.607835 3 S s Vector 120 Occ=0.000000D+00 E= 2.981048D+02 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.693036 1 Pt s 2 -4.558475 1 Pt s 19 -3.884722 1 Pt dxx 22 -3.888939 1 Pt dyy 24 -3.888939 1 Pt dzz 3 -3.531492 1 Pt s 1 3.417784 1 Pt s 5 -0.514896 1 Pt s 6 -0.286132 1 Pt s 28 0.152747 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913774D+01 MO Center= 1.8D+00, 1.8D-02, 1.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.614401 3 S s 84 0.385980 3 S s 48 -0.224582 2 S s 47 -0.141087 2 S s Vector 2 Occ=1.000000D+00 E=-8.913774D+01 MO Center= -1.8D+00, 1.8D-02, 1.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.614402 2 S s 47 0.385980 2 S s 85 0.224582 3 S s 84 0.141087 3 S s Vector 3 Occ=1.000000D+00 E=-8.218223D+00 MO Center= 2.3D-01, 1.8D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.437831 3 S s 50 -0.397161 2 S s 86 0.385850 3 S s 49 -0.350014 2 S s 85 -0.237412 3 S s 48 0.215362 2 S s 84 -0.088584 3 S s 47 0.080357 2 S s Vector 4 Occ=1.000000D+00 E=-8.218221D+00 MO Center= -2.3D-01, 1.8D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.437901 2 S s 87 0.397239 3 S s 49 0.385858 2 S s 86 0.350023 3 S s 48 -0.237413 2 S s 85 -0.215364 3 S s 47 -0.088584 2 S s 84 -0.080357 3 S s Vector 5 Occ=1.000000D+00 E=-6.175699D+00 MO Center= 4.1D-02, 1.8D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.504583 3 S px 56 0.495719 2 S px 90 -0.269829 3 S px 53 0.265090 2 S px 100 -0.042843 3 S px 63 0.042102 2 S px Vector 6 Occ=1.000000D+00 E=-6.175691D+00 MO Center= -4.1D-02, 1.8D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.504697 2 S px 93 0.495835 3 S px 53 0.269819 2 S px 90 0.265080 3 S px 63 0.042188 2 S px 100 0.041435 3 S px Vector 7 Occ=1.000000D+00 E=-6.174184D+00 MO Center= 5.0D-01, 1.8D-02, 1.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.395632 3 S py 95 0.385178 3 S pz 57 -0.317551 2 S py 58 -0.309231 2 S pz 91 0.210963 3 S py 92 0.205388 3 S pz 54 -0.169328 2 S py 55 -0.164892 2 S pz 101 0.032956 3 S py 102 0.032085 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174184D+00 MO Center= 4.5D-01, 1.8D-02, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.391995 3 S pz 94 0.381720 3 S py 58 0.322048 2 S pz 57 -0.313506 2 S py 92 -0.209024 3 S pz 91 0.203545 3 S py 55 0.171727 2 S pz 54 -0.167171 2 S py 102 -0.032654 3 S pz 101 0.031798 3 S py Vector 9 Occ=1.000000D+00 E=-6.174183D+00 MO Center= -5.0D-01, 1.8D-02, 1.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.395593 2 S py 58 0.385227 2 S pz 94 0.317506 3 S py 95 0.309288 3 S pz 54 0.210940 2 S py 55 0.205412 2 S pz 91 0.169301 3 S py 92 0.164919 3 S pz 64 0.032931 2 S py 65 0.032068 2 S pz Vector 10 Occ=1.000000D+00 E=-6.174183D+00 MO Center= -4.5D-01, 1.8D-02, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.391955 2 S pz 57 0.381770 2 S py 95 -0.322004 3 S pz 94 0.313562 3 S py 55 -0.209000 2 S pz 54 0.203569 2 S py 92 -0.171700 3 S pz 91 0.167198 3 S py 65 -0.032628 2 S pz 64 0.031780 2 S py Vector 11 Occ=1.000000D+00 E=-4.217645D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031014 1 Pt s 2 -0.899750 1 Pt s 1 0.304430 1 Pt s 4 0.304873 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466330D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355300 1 Pt py 12 0.341929 1 Pt pz 8 0.330613 1 Pt py 9 0.318172 1 Pt pz 14 0.083669 1 Pt py 15 0.080520 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466312D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355300 1 Pt pz 11 -0.341929 1 Pt py 9 0.330614 1 Pt pz 8 -0.318172 1 Pt py 15 0.083671 1 Pt pz 14 -0.080522 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.441837D+00 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489059 1 Pt px 7 0.457655 1 Pt px 13 0.124061 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986373D-01 MO Center= 3.1D-05, 1.6D-02, 1.6D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460445 2 S s 88 0.460448 3 S s 50 -0.238275 2 S s 87 -0.238277 3 S s 52 0.210912 2 S s 89 0.210914 3 S s 49 -0.152678 2 S s 86 -0.152679 3 S s 3 -0.148538 1 Pt s 25 0.125750 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.752021D-01 MO Center= 3.0D-06, 1.7D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492885 2 S s 88 -0.492882 3 S s 50 -0.253422 2 S s 87 0.253420 3 S s 52 0.216702 2 S s 89 -0.216701 3 S s 49 -0.162528 2 S s 86 0.162527 3 S s 10 0.082777 1 Pt px 48 0.074629 2 S s Vector 17 Occ=1.000000D+00 E=-6.176805D-01 MO Center= 2.0D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415660 1 Pt dxx 25 0.294982 1 Pt dxx 66 0.276554 2 S px 103 -0.276555 3 S px 22 -0.216919 1 Pt dyy 24 -0.216915 1 Pt dzz 51 -0.170552 2 S s 88 -0.170552 3 S s 3 -0.158038 1 Pt s 63 0.143096 2 S px Vector 18 Occ=1.000000D+00 E=-5.750650D-01 MO Center= 2.1D-05, 8.7D-03, 8.4D-03, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228121 1 Pt dyz 29 0.591898 1 Pt dyz 35 0.174501 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.652510D-01 MO Center= 1.2D-05, 1.1D-02, 1.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.756195 1 Pt dxy 21 0.727717 1 Pt dxz 26 0.400133 1 Pt dxy 27 0.385064 1 Pt dxz 32 0.142478 1 Pt dxy 33 0.137112 1 Pt dxz 67 -0.106028 2 S py 104 0.106027 3 S py 68 -0.102035 2 S pz 105 0.102034 3 S pz Vector 20 Occ=1.000000D+00 E=-5.652342D-01 MO Center= 1.9D-05, 9.8D-03, 9.4D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756243 1 Pt dxz 20 0.727763 1 Pt dxy 27 -0.400159 1 Pt dxz 26 0.385089 1 Pt dxy 33 -0.142492 1 Pt dxz 32 0.137126 1 Pt dxy 68 0.106083 2 S pz 105 -0.106083 3 S pz 67 -0.102088 2 S py 104 0.102088 3 S py Vector 21 Occ=1.000000D+00 E=-5.457921D-01 MO Center= 1.6D-05, 8.9D-03, 8.6D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606458 1 Pt dyy 24 -0.606458 1 Pt dzz 28 0.298252 1 Pt dyy 30 -0.298252 1 Pt dzz 34 0.097868 1 Pt dyy 36 -0.097868 1 Pt dzz 23 -0.046528 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.106009D-01 MO Center= 1.8D-05, 1.5D-02, 1.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.428685 2 S px 103 0.428685 3 S px 63 0.208181 2 S px 100 0.208181 3 S px 69 0.182089 2 S px 106 0.182090 3 S px 10 0.170437 1 Pt px 56 -0.142453 2 S px 93 -0.142453 3 S px 16 -0.135489 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.040737D-01 MO Center= 1.4D-05, 1.2D-02, 1.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459216 1 Pt s 5 -0.460866 1 Pt s 19 0.455309 1 Pt dxx 2 -0.262486 1 Pt s 22 -0.207159 1 Pt dyy 24 -0.207168 1 Pt dzz 25 0.187225 1 Pt dxx 6 -0.181633 1 Pt s 28 -0.158143 1 Pt dyy 30 -0.158147 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103239D-01 MO Center= 2.5D-05, 1.4D-02, 1.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291403 2 S py 104 0.291404 3 S py 68 0.280645 2 S pz 105 0.280647 3 S pz 70 0.172795 2 S py 107 0.172795 3 S py 71 0.166416 2 S pz 108 0.166416 3 S pz 64 0.139626 2 S py 101 0.139627 3 S py Vector 25 Occ=0.000000D+00 E=-4.103231D-01 MO Center= 2.2D-05, 1.6D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291418 2 S pz 105 -0.291419 3 S pz 67 0.280660 2 S py 104 0.280661 3 S py 71 -0.172821 2 S pz 108 -0.172821 3 S pz 70 0.166441 2 S py 107 0.166441 3 S py 65 -0.139631 2 S pz 102 -0.139631 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672459D-01 MO Center= 9.9D-06, 1.6D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413900 1 Pt dxy 21 0.397984 1 Pt dxz 67 0.287475 2 S py 104 -0.287474 3 S py 68 0.276421 2 S pz 105 -0.276420 3 S pz 26 0.192959 1 Pt dxy 27 0.185539 1 Pt dxz 70 0.185238 2 S py 107 -0.185237 3 S py Vector 27 Occ=0.000000D+00 E=-3.672435D-01 MO Center= 1.2D-05, 1.6D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413902 1 Pt dxz 20 0.397986 1 Pt dxy 68 -0.287495 2 S pz 105 0.287495 3 S pz 67 0.276440 2 S py 104 -0.276440 3 S py 27 -0.192957 1 Pt dxz 26 0.185537 1 Pt dxy 71 -0.185251 2 S pz 108 0.185251 3 S pz Vector 28 Occ=0.000000D+00 E=-2.082574D-01 MO Center= 1.7D-05, -2.8D-03, -2.7D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.349895 1 Pt s 5 0.747273 1 Pt s 19 0.356420 1 Pt dxx 69 -0.354506 2 S px 106 0.354506 3 S px 66 -0.313565 2 S px 103 0.313564 3 S px 3 -0.310210 1 Pt s 52 -0.301262 2 S s 89 -0.301262 3 S s Vector 29 Occ=0.000000D+00 E=-1.751940D-01 MO Center= 1.7D-05, 8.6D-03, 8.2D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.764929 1 Pt pz 17 0.736173 1 Pt py 15 -0.240836 1 Pt pz 14 0.231782 1 Pt py 12 0.200766 1 Pt pz 11 -0.193219 1 Pt py 71 0.161875 2 S pz 108 0.161875 3 S pz 70 -0.155790 2 S py 107 -0.155790 3 S py Vector 30 Occ=0.000000D+00 E=-1.751847D-01 MO Center= 1.8D-05, 2.6D-02, 2.5D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.764823 1 Pt py 18 0.736071 1 Pt pz 14 0.240770 1 Pt py 15 0.231719 1 Pt pz 11 -0.200713 1 Pt py 12 -0.193168 1 Pt pz 70 -0.161853 2 S py 107 -0.161853 3 S py 71 -0.155769 2 S pz 108 -0.155769 3 S pz Vector 31 Occ=0.000000D+00 E=-1.142680D-01 MO Center= 2.4D-05, 9.6D-03, 9.2D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.480366 2 S s 96 -1.480371 3 S s 16 0.477846 1 Pt px 52 -0.375845 2 S s 89 0.375845 3 S s 69 0.312395 2 S px 106 0.312396 3 S px 51 -0.243806 2 S s 88 0.243807 3 S s 50 0.093704 2 S s Vector 32 Occ=0.000000D+00 E=-1.062110D-01 MO Center= 1.0D-05, 1.5D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.447612 2 S s 96 1.447608 3 S s 4 -0.770581 1 Pt s 31 -0.760255 1 Pt dxx 34 -0.557110 1 Pt dyy 36 -0.557110 1 Pt dzz 69 0.463428 2 S px 106 -0.463427 3 S px 3 0.439985 1 Pt s 28 -0.439902 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.636938D-02 MO Center= 3.9D-05, -2.4D-02, -2.2D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.871470 2 S py 98 0.871473 3 S py 62 0.823697 2 S pz 99 0.823700 3 S pz 17 -0.597482 1 Pt py 18 -0.564734 1 Pt pz 70 -0.264680 2 S py 107 -0.264681 3 S py 71 -0.250169 2 S pz 108 -0.250170 3 S pz Vector 34 Occ=0.000000D+00 E=-6.635919D-02 MO Center= 2.5D-05, 2.2D-02, 2.1D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.874133 2 S pz 99 -0.874135 3 S pz 61 0.826311 2 S py 98 0.826313 3 S py 18 0.599054 1 Pt pz 17 -0.566276 1 Pt py 71 0.265523 2 S pz 108 0.265524 3 S pz 70 -0.250998 2 S py 107 -0.250999 3 S py Vector 35 Occ=0.000000D+00 E=-6.454388D-02 MO Center= 1.4D-06, 7.1D-02, 6.8D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.382530 2 S px 97 1.382523 3 S px 6 1.326300 1 Pt s 69 0.449161 2 S px 106 -0.449164 3 S px 59 -0.358693 2 S s 96 -0.358682 3 S s 52 0.295190 2 S s 89 0.295194 3 S s 66 0.152610 2 S px Vector 36 Occ=0.000000D+00 E=-5.556221D-02 MO Center= 2.3D-05, 1.7D-02, 1.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.866460 2 S py 98 -0.866461 3 S py 62 0.814128 2 S pz 99 -0.814128 3 S pz 70 -0.322500 2 S py 107 0.322500 3 S py 71 -0.303018 2 S pz 108 0.303019 3 S pz 67 -0.116445 2 S py 104 0.116445 3 S py Vector 37 Occ=0.000000D+00 E=-5.555433D-02 MO Center= 9.7D-06, 1.8D-02, 1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.866845 2 S pz 99 0.866842 3 S pz 61 0.814508 2 S py 98 -0.814506 3 S py 71 0.322754 2 S pz 108 -0.322753 3 S pz 70 -0.303271 2 S py 107 0.303270 3 S py 68 0.116502 2 S pz 105 -0.116502 3 S pz Vector 38 Occ=0.000000D+00 E=-4.932745D-02 MO Center= 3.6D-06, 3.2D-02, 3.1D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.919278 2 S s 96 -1.919277 3 S s 60 1.778238 2 S px 97 1.778234 3 S px 16 1.583221 1 Pt px 78 -0.155691 2 S dxx 115 0.155691 3 S dxx 66 -0.147157 2 S px 103 -0.147156 3 S px 69 0.091660 2 S px Vector 39 Occ=0.000000D+00 E= 3.135522D-02 MO Center= 1.8D-05, -9.4D-03, -9.0D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.234215 1 Pt px 59 4.676050 2 S s 96 -4.676061 3 S s 69 1.791013 2 S px 106 1.791011 3 S px 52 1.514132 2 S s 89 -1.514128 3 S s 60 0.928577 2 S px 97 0.928583 3 S px 78 -0.214097 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.688635D-02 MO Center= 1.8D-05, 9.3D-03, 8.9D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.836990 1 Pt dyz 29 -0.569230 1 Pt dyz 23 -0.448664 1 Pt dyz 82 0.313969 2 S dyz 119 0.313970 3 S dyz 76 0.074130 2 S dyz 113 0.074130 3 S dyz 34 0.037382 1 Pt dyy 36 -0.033090 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 4.865263D-02 MO Center= 1.6D-05, -1.1D-03, -1.1D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.541856 1 Pt s 59 -6.095220 2 S s 96 -6.095211 3 S s 60 -3.274681 2 S px 97 3.274679 3 S px 4 -3.226739 1 Pt s 34 -2.981676 1 Pt dyy 36 -2.981721 1 Pt dzz 31 -2.685810 1 Pt dxx 25 -1.636803 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.068018D-02 MO Center= 1.8D-05, 9.3D-03, 9.0D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917683 1 Pt dyy 36 -0.917697 1 Pt dzz 28 -0.295235 1 Pt dyy 30 0.295229 1 Pt dzz 22 -0.227295 1 Pt dyy 24 0.227296 1 Pt dzz 81 0.160382 2 S dyy 83 -0.160382 2 S dzz 118 0.160382 3 S dyy 120 -0.160382 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.404898D-02 MO Center= 1.8D-05, 1.2D-02, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.489469 1 Pt dxz 32 1.433658 1 Pt dxy 71 -0.498744 2 S pz 108 0.498745 3 S pz 70 0.480057 2 S py 107 -0.480057 3 S py 27 0.422769 1 Pt dxz 26 -0.406928 1 Pt dxy 21 0.375551 1 Pt dxz 20 -0.361479 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.406606D-02 MO Center= 1.8D-05, 2.2D-02, 2.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.489495 1 Pt dxy 33 1.433684 1 Pt dxz 70 0.498660 2 S py 107 -0.498660 3 S py 71 0.479975 2 S pz 108 -0.479975 3 S pz 26 -0.422685 1 Pt dxy 27 -0.406847 1 Pt dxz 20 -0.375415 1 Pt dxy 21 -0.361348 1 Pt dxz Vector 45 Occ=0.000000D+00 E= 1.231108D-01 MO Center= 2.5D-05, 2.0D-02, 1.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.044802 1 Pt s 52 -3.185920 2 S s 89 -3.185925 3 S s 69 -2.802115 2 S px 106 2.802119 3 S px 60 1.879433 2 S px 97 -1.879441 3 S px 31 1.584155 1 Pt dxx 4 -1.336833 1 Pt s 25 -0.874139 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399390D-01 MO Center= 9.4D-06, 1.6D-02, 1.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.251598 2 S px 97 2.251593 3 S px 59 1.866087 2 S s 96 -1.866085 3 S s 69 -1.669344 2 S px 106 -1.669336 3 S px 16 1.268562 1 Pt px 52 -0.926910 2 S s 89 0.926900 3 S s 13 -0.759824 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.532025D-01 MO Center= 2.3D-05, 1.7D-02, 1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.277667 2 S pz 108 -1.277671 3 S pz 70 1.258264 2 S py 107 1.258268 3 S py 62 0.791179 2 S pz 99 0.791183 3 S pz 61 -0.779168 2 S py 98 -0.779171 3 S py 68 0.466904 2 S pz 105 0.466905 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532056D-01 MO Center= 2.3D-05, 3.1D-02, 3.1D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.277470 2 S py 107 1.277474 3 S py 71 1.258079 2 S pz 108 1.258083 3 S pz 61 -0.791210 2 S py 98 -0.791213 3 S py 62 -0.779197 2 S pz 99 -0.779200 3 S pz 67 -0.466811 2 S py 104 -0.466812 3 S py Vector 49 Occ=0.000000D+00 E= 1.733626D-01 MO Center= 2.5D-05, 2.0D-02, 1.9D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.500660 1 Pt s 4 -4.661805 1 Pt s 31 -3.589617 1 Pt dxx 34 -2.324379 1 Pt dyy 36 -2.324376 1 Pt dzz 6 2.252201 1 Pt s 28 -2.219677 1 Pt dyy 30 -2.219677 1 Pt dzz 25 -2.072787 1 Pt dxx 52 -1.599373 2 S s Vector 50 Occ=0.000000D+00 E= 1.769506D-01 MO Center= 1.1D-05, 1.8D-02, 1.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.446169 2 S py 107 -1.446166 3 S py 71 -1.420408 2 S pz 108 1.420404 3 S pz 61 -1.107231 2 S py 98 1.107229 3 S py 62 1.087510 2 S pz 99 -1.087508 3 S pz 67 -0.491561 2 S py 104 0.491560 3 S py Vector 51 Occ=0.000000D+00 E= 1.769536D-01 MO Center= 1.2D-05, 2.3D-02, 2.2D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.446087 2 S pz 108 -1.446083 3 S pz 70 1.420317 2 S py 107 -1.420314 3 S py 62 -1.107143 2 S pz 99 1.107138 3 S pz 61 -1.087411 2 S py 98 1.087407 3 S py 68 -0.491532 2 S pz 105 0.491532 3 S pz Vector 52 Occ=0.000000D+00 E= 1.982710D-01 MO Center= -4.2D-06, 2.4D-02, 2.3D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.475543 1 Pt px 59 2.129595 2 S s 96 -2.129594 3 S s 69 1.617442 2 S px 106 1.617434 3 S px 52 -1.121039 2 S s 89 1.121003 3 S s 78 0.665116 2 S dxx 115 -0.665109 3 S dxx 13 -0.522015 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018268D-01 MO Center= 3.6D-06, 1.7D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.092821 2 S dyz 119 -1.092803 3 S dyz 76 0.239170 2 S dyz 113 -0.239166 3 S dyz 41 -0.156982 1 Pt fxyz Vector 54 Occ=0.000000D+00 E= 2.019533D-01 MO Center= 6.4D-06, 1.7D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.546428 2 S dyy 83 -0.546428 2 S dzz 118 -0.546420 3 S dyy 120 0.546420 3 S dzz 75 0.119623 2 S dyy 77 -0.119623 2 S dzz 112 -0.119621 3 S dyy 114 0.119622 3 S dzz 40 -0.076798 1 Pt fxyy 42 0.076798 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.024525D-01 MO Center= 5.0D-05, 1.1D-02, 1.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.782924 1 Pt py 18 0.752294 1 Pt pz 79 -0.702360 2 S dxy 116 0.702351 3 S dxy 80 -0.674881 2 S dxz 117 0.674872 3 S dxz 14 -0.620764 1 Pt py 15 -0.596477 1 Pt pz 11 0.238885 1 Pt py 12 0.229539 1 Pt pz Vector 56 Occ=0.000000D+00 E= 2.024632D-01 MO Center= 3.4D-05, 1.4D-02, 1.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.782869 1 Pt pz 17 0.752241 1 Pt py 80 0.702748 2 S dxz 117 -0.702739 3 S dxz 79 -0.675255 2 S dxy 116 0.675247 3 S dxy 15 0.621025 1 Pt pz 14 -0.596730 1 Pt py 12 -0.238978 1 Pt pz 11 0.229629 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.437742D-01 MO Center= 1.0D-05, 1.9D-02, 1.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.061011 2 S dyz 119 1.061007 3 S dyz 35 -0.898865 1 Pt dyz 76 0.239357 2 S dyz 113 0.239357 3 S dyz 29 0.221741 1 Pt dyz 23 0.156019 1 Pt dyz Vector 58 Occ=0.000000D+00 E= 2.443608D-01 MO Center= 1.0D-05, 1.9D-02, 1.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.529486 2 S dyy 83 -0.529487 2 S dzz 118 0.529485 3 S dyy 120 -0.529485 3 S dzz 34 -0.457148 1 Pt dyy 36 0.457147 1 Pt dzz 75 0.119477 2 S dyy 77 -0.119477 2 S dzz 112 0.119477 3 S dyy 114 -0.119477 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.512976D-01 MO Center= 3.6D-05, -3.1D-04, -3.0D-04, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.734532 1 Pt s 5 8.915723 1 Pt s 4 -7.989652 1 Pt s 34 -6.189562 1 Pt dyy 36 -6.189570 1 Pt dzz 59 -5.475129 2 S s 96 -5.475033 3 S s 31 -4.899993 1 Pt dxx 25 -3.833772 1 Pt dxx 52 3.753383 2 S s Vector 60 Occ=0.000000D+00 E= 3.587033D-01 MO Center= -5.9D-06, -7.6D-03, -7.3D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.890729 1 Pt px 52 7.804802 2 S s 89 -7.804645 3 S s 59 3.580186 2 S s 96 -3.580433 3 S s 69 2.748144 2 S px 106 2.748104 3 S px 51 -2.079104 2 S s 88 2.079055 3 S s 81 -1.339180 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.711388D-01 MO Center= 1.7D-05, 1.0D-02, 9.9D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.954181 1 Pt pz 14 1.881866 1 Pt py 12 0.817867 1 Pt pz 11 -0.787601 1 Pt py 18 0.689322 1 Pt pz 17 -0.663814 1 Pt py 39 0.476951 1 Pt fxxz 62 -0.475679 2 S pz 99 -0.475679 3 S pz 38 -0.459301 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.712014D-01 MO Center= 1.9D-05, 2.2D-03, 2.1D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.949871 1 Pt py 15 1.877721 1 Pt pz 6 -1.537185 1 Pt s 11 -0.816033 1 Pt py 12 -0.785838 1 Pt pz 17 -0.688897 1 Pt py 5 -0.682573 1 Pt s 18 -0.663405 1 Pt pz 4 0.579668 1 Pt s 38 -0.475789 1 Pt fxxy Vector 63 Occ=0.000000D+00 E= 4.263875D-01 MO Center= 1.6D-05, 1.2D-02, 1.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.066651 1 Pt dxz 32 1.989385 1 Pt dxy 71 -0.914368 2 S pz 108 0.914367 3 S pz 70 0.880182 2 S py 107 -0.880182 3 S py 80 -0.842041 2 S dxz 117 -0.842040 3 S dxz 79 0.810559 2 S dxy 116 0.810559 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.264422D-01 MO Center= 1.7D-05, 2.4D-02, 2.3D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.067158 1 Pt dxy 33 1.989874 1 Pt dxz 70 0.913745 2 S py 107 -0.913744 3 S py 71 0.879583 2 S pz 108 -0.879582 3 S pz 79 0.841771 2 S dxy 116 0.841770 3 S dxy 80 0.810300 2 S dxz 117 0.810299 3 S dxz Vector 65 Occ=0.000000D+00 E= 4.424797D-01 MO Center= 1.8D-05, 1.8D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.644714 1 Pt s 4 -3.727677 1 Pt s 31 -3.510687 1 Pt dxx 6 2.961111 1 Pt s 28 -1.706991 1 Pt dyy 30 -1.706991 1 Pt dzz 34 -1.371755 1 Pt dyy 36 -1.371759 1 Pt dzz 25 -1.229907 1 Pt dxx 69 -0.549091 2 S px Vector 66 Occ=0.000000D+00 E= 5.562480D-01 MO Center= 1.8D-05, 8.6D-03, 8.3D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.024230 2 S s 89 -9.024227 3 S s 31 8.436355 1 Pt dxx 6 -3.758153 1 Pt s 5 3.573786 1 Pt s 69 -3.284136 2 S px 106 3.284135 3 S px 60 1.651890 2 S px 97 -1.651890 3 S px 51 1.625653 2 S s Vector 67 Occ=0.000000D+00 E= 7.256685D-01 MO Center= 1.7D-05, 1.1D-02, 1.0D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500400 1 Pt px 52 3.234192 2 S s 89 -3.234191 3 S s 69 1.618279 2 S px 106 1.618278 3 S px 10 -1.325374 1 Pt px 16 1.299901 1 Pt px 51 -1.076789 2 S s 88 1.076788 3 S s 37 -0.841777 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.271196D-01 MO Center= 1.7D-05, 8.1D-03, 7.8D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.287740 1 Pt s 4 -23.629581 1 Pt s 6 15.054168 1 Pt s 25 -12.434748 1 Pt dxx 28 -12.064098 1 Pt dyy 30 -12.064098 1 Pt dzz 31 -9.542730 1 Pt dxx 34 -8.460473 1 Pt dyy 36 -8.460473 1 Pt dzz 3 4.601431 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.088130D+00 MO Center= 1.7D-05, 8.8D-03, 8.5D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892705 1 Pt dyz 23 -1.889271 1 Pt dyz 35 -1.391904 1 Pt dyz 28 0.055682 1 Pt dyy 30 -0.055281 1 Pt dzz 82 0.039803 2 S dyz 119 0.039803 3 S dyz 22 -0.036269 1 Pt dyy 24 0.036203 1 Pt dzz 36 0.026797 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.104833D+00 MO Center= 1.7D-05, 8.9D-03, 8.5D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443228 1 Pt dyy 30 -1.443227 1 Pt dzz 22 -0.948753 1 Pt dyy 24 0.948753 1 Pt dzz 34 -0.690534 1 Pt dyy 36 0.690535 1 Pt dzz 29 -0.110723 1 Pt dyz 23 0.072788 1 Pt dyz 35 0.052977 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140871D+00 MO Center= 2.4D-05, 1.7D-03, 1.6D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.555372 2 S s 89 -5.555390 3 S s 16 3.516949 1 Pt px 81 -1.765069 2 S dyy 83 -1.765070 2 S dzz 118 1.765074 3 S dyy 120 1.765075 3 S dzz 78 -1.601040 2 S dxx 115 1.601044 3 S dxx 69 1.230082 2 S px Vector 72 Occ=0.000000D+00 E= 1.147903D+00 MO Center= 1.8D-05, 1.1D-02, 1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.145319 1 Pt dxz 26 2.064797 1 Pt dxy 21 1.349554 1 Pt dxz 33 1.319639 1 Pt dxz 20 -1.298900 1 Pt dxy 32 -1.270108 1 Pt dxy 68 0.212528 2 S pz 105 -0.212529 3 S pz 65 -0.205613 2 S pz 102 0.205614 3 S pz Vector 73 Occ=0.000000D+00 E= 1.147959D+00 MO Center= 1.0D-05, 2.7D-02, 2.6D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.137674 1 Pt dxy 27 2.057441 1 Pt dxz 20 -1.344446 1 Pt dxy 32 -1.316176 1 Pt dxy 21 -1.293985 1 Pt dxz 33 -1.266776 1 Pt dxz 52 -0.448941 2 S s 89 0.448898 3 S s 16 -0.332848 1 Pt px 67 -0.212127 2 S py Vector 74 Occ=0.000000D+00 E= 1.160708D+00 MO Center= 2.1D-05, 9.4D-03, 9.1D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.774005 1 Pt fyyz 45 1.602337 1 Pt fyzz 38 -0.631173 1 Pt fxxy 39 -0.607896 1 Pt fxxz 46 -0.386398 1 Pt fzzz 43 -0.321329 1 Pt fyyy 64 0.130518 2 S py 67 -0.130702 2 S py 101 0.130526 3 S py 104 -0.130710 3 S py Vector 75 Occ=0.000000D+00 E= 1.160716D+00 MO Center= 1.6D-05, 8.4D-03, 8.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.774253 1 Pt fyzz 44 -1.602530 1 Pt fyyz 39 0.630369 1 Pt fxxz 38 -0.607124 1 Pt fxxy 43 -0.386733 1 Pt fyyy 46 0.321656 1 Pt fzzz 65 -0.130411 2 S pz 68 0.130585 2 S pz 102 -0.130410 3 S pz 105 0.130584 3 S pz Vector 76 Occ=0.000000D+00 E= 1.165970D+00 MO Center= 1.2D-05, 4.0D-03, 3.9D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.853412 1 Pt fxyz 76 0.108510 2 S dyz 113 -0.108506 3 S dyz 42 -0.074457 1 Pt fxzz 40 0.073363 1 Pt fxyy 26 -0.045585 1 Pt dxy 27 -0.043871 1 Pt dxz 32 0.033067 1 Pt dxy 33 0.031824 1 Pt dxz 20 0.027713 1 Pt dxy Vector 77 Occ=0.000000D+00 E= 1.176125D+00 MO Center= 1.8D-05, 1.6D-02, 1.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.453131 1 Pt fxxy 39 1.397528 1 Pt fxxz 46 -0.546021 1 Pt fzzz 43 -0.532464 1 Pt fyyy 44 0.407048 1 Pt fyyz 45 0.317399 1 Pt fyzz 67 0.313782 2 S py 104 0.313783 3 S py 64 -0.312054 2 S py 101 -0.312054 3 S py Vector 78 Occ=0.000000D+00 E= 1.176129D+00 MO Center= 1.7D-05, 1.0D-02, 9.9D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.453840 1 Pt fxxz 38 1.398210 1 Pt fxxy 43 -0.545908 1 Pt fyyy 46 0.532395 1 Pt fzzz 45 0.405852 1 Pt fyzz 44 -0.316301 1 Pt fyyz 68 -0.313994 2 S pz 105 -0.313994 3 S pz 65 0.312286 2 S pz 102 0.312286 3 S pz Vector 79 Occ=0.000000D+00 E= 1.182985D+00 MO Center= 1.7D-05, 6.0D-03, 5.8D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.926656 1 Pt fxyy 42 -1.926656 1 Pt fxzz 41 -0.147816 1 Pt fxyz 75 0.055571 2 S dyy 77 -0.055571 2 S dzz 112 -0.055571 3 S dyy 114 0.055571 3 S dzz 27 0.026115 1 Pt dxz 26 -0.025133 1 Pt dxy Vector 80 Occ=0.000000D+00 E= 1.227674D+00 MO Center= 1.9D-05, 5.1D-03, 4.9D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.402887 1 Pt s 5 10.810812 1 Pt s 4 -7.845906 1 Pt s 52 6.565226 2 S s 89 6.565235 3 S s 25 -4.477698 1 Pt dxx 34 -4.027022 1 Pt dyy 36 -4.027026 1 Pt dzz 31 -3.811134 1 Pt dxx 28 -3.354689 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.333946D+00 MO Center= 1.7D-05, 1.8D-02, 1.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.905156 2 S s 89 -5.905154 3 S s 16 2.115641 1 Pt px 78 -2.000852 2 S dxx 115 2.000852 3 S dxx 81 -1.970312 2 S dyy 83 -1.970311 2 S dzz 118 1.970311 3 S dyy 120 1.970310 3 S dzz 50 -0.810663 2 S s Vector 82 Occ=0.000000D+00 E= 1.464787D+00 MO Center= 3.4D-05, 1.7D-02, 1.7D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.992358 2 S pz 105 0.992366 3 S pz 67 0.956878 2 S py 104 -0.956885 3 S py 65 0.890266 2 S pz 102 -0.890273 3 S pz 64 -0.858436 2 S py 101 0.858443 3 S py 71 0.820851 2 S pz 108 -0.820856 3 S pz Vector 83 Occ=0.000000D+00 E= 1.464794D+00 MO Center= 3.8D-05, 1.7D-02, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.992331 2 S py 104 -0.992340 3 S py 68 0.956851 2 S pz 105 -0.956861 3 S pz 64 -0.890237 2 S py 101 0.890245 3 S py 65 -0.858408 2 S pz 102 0.858416 3 S pz 70 -0.820819 2 S py 107 0.820826 3 S py Vector 84 Occ=0.000000D+00 E= 1.478402D+00 MO Center= -4.7D-06, 1.9D-02, 1.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.943018 2 S py 104 0.943008 3 S py 68 0.907213 2 S pz 105 0.907204 3 S pz 64 -0.845606 2 S py 101 -0.845597 3 S py 65 -0.813500 2 S pz 102 -0.813491 3 S pz 38 -0.726471 1 Pt fxxy 39 -0.698888 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478415D+00 MO Center= -1.6D-07, 1.7D-02, 1.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942989 2 S pz 105 -0.942981 3 S pz 67 0.907185 2 S py 104 0.907177 3 S py 65 0.845583 2 S pz 102 0.845576 3 S pz 64 -0.813478 2 S py 101 -0.813471 3 S py 39 0.726621 1 Pt fxxz 38 -0.699032 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.532648D+00 MO Center= 1.7D-05, 9.6D-03, 9.2D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.758836 1 Pt s 4 -11.565811 1 Pt s 6 8.099404 1 Pt s 31 -8.129179 1 Pt dxx 52 6.952084 2 S s 89 6.952081 3 S s 28 -6.449784 1 Pt dyy 30 -6.449784 1 Pt dzz 25 -3.939391 1 Pt dxx 34 -3.713528 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743113D+00 MO Center= 1.8D-05, 1.5D-02, 1.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.100142 2 S s 89 -3.100146 3 S s 16 1.506624 1 Pt px 69 1.415541 2 S px 106 1.415542 3 S px 66 -1.288986 2 S px 103 -1.288987 3 S px 81 -1.063983 2 S dyy 83 -1.063984 2 S dzz 118 1.063984 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825194D+00 MO Center= 1.6D-05, 1.6D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.706720 1 Pt s 4 -5.473294 1 Pt s 28 -3.714010 1 Pt dyy 30 -3.714013 1 Pt dzz 6 3.165983 1 Pt s 34 -1.940458 1 Pt dyy 36 -1.940458 1 Pt dzz 31 -1.801647 1 Pt dxx 25 -1.736222 1 Pt dxx 52 1.601156 2 S s Vector 89 Occ=0.000000D+00 E= 1.870939D+00 MO Center= 4.5D-05, 1.8D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.351608 2 S dyz 113 -1.351624 3 S dyz 82 -0.838896 2 S dyz 119 0.838906 3 S dyz 41 -0.357319 1 Pt fxyz 75 0.025903 2 S dyy 77 -0.025961 2 S dzz 112 -0.025904 3 S dyy 114 0.025961 3 S dzz Vector 90 Occ=0.000000D+00 E= 1.871110D+00 MO Center= 4.6D-05, 1.8D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675691 2 S dyy 77 -0.675691 2 S dzz 112 -0.675699 3 S dyy 114 0.675699 3 S dzz 81 -0.419467 2 S dyy 83 0.419468 2 S dzz 118 0.419473 3 S dyy 120 -0.419473 3 S dzz 40 -0.182695 1 Pt fxyy 42 0.182695 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883594D+00 MO Center= -1.1D-05, 1.7D-02, 1.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356920 2 S dyz 113 1.356904 3 S dyz 82 -0.864427 2 S dyz 119 -0.864417 3 S dyz 35 0.234025 1 Pt dyz 29 -0.110242 1 Pt dyz 23 0.034915 1 Pt dyz 75 0.026072 2 S dyy 77 -0.026039 2 S dzz 112 0.026072 3 S dyy Vector 92 Occ=0.000000D+00 E= 1.883646D+00 MO Center= -1.1D-05, 1.7D-02, 1.7D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678454 2 S dyy 77 -0.678454 2 S dzz 112 0.678446 3 S dyy 114 -0.678446 3 S dzz 81 -0.432234 2 S dyy 83 0.432235 2 S dzz 118 -0.432229 3 S dyy 120 0.432230 3 S dzz 34 0.117137 1 Pt dyy 36 -0.117135 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959730D+00 MO Center= 2.0D-05, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940548 2 S dxz 111 0.940549 3 S dxz 73 0.905160 2 S dxy 110 -0.905161 3 S dxy 39 -0.806473 1 Pt fxxz 38 0.776130 1 Pt fxxy 80 0.668115 2 S dxz 117 -0.668117 3 S dxz 79 -0.642978 2 S dxy 116 0.642979 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.959784D+00 MO Center= 2.1D-05, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.940423 2 S dxy 110 -0.940425 3 S dxy 74 0.905040 2 S dxz 111 -0.905041 3 S dxz 38 0.806169 1 Pt fxxy 39 0.775837 1 Pt fxxz 79 -0.668108 2 S dxy 116 0.668110 3 S dxy 80 -0.642971 2 S dxz 117 0.642972 3 S dxz Vector 95 Occ=0.000000D+00 E= 2.025652D+00 MO Center= 1.4D-05, 1.7D-02, 1.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991770 2 S dxz 111 -0.991769 3 S dxz 73 0.954664 2 S dxy 110 0.954663 3 S dxy 80 0.825071 2 S dxz 117 0.825070 3 S dxz 79 -0.794202 2 S dxy 116 -0.794201 3 S dxy 33 0.617980 1 Pt dxz 32 -0.594859 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025661D+00 MO Center= 1.3D-05, 1.7D-02, 1.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.991734 2 S dxy 110 0.991732 3 S dxy 74 0.954629 2 S dxz 111 0.954628 3 S dxz 79 -0.825055 2 S dxy 116 -0.825054 3 S dxy 80 -0.794187 2 S dxz 117 -0.794186 3 S dxz 32 -0.618172 1 Pt dxy 33 -0.595044 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173674D+00 MO Center= 1.7D-05, 8.7D-03, 8.6D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.483277 1 Pt py 15 -2.926283 1 Pt pz 43 -2.096125 1 Pt fyyy 45 -2.078756 1 Pt fyzz 38 -1.888214 1 Pt fxxy 46 1.760413 1 Pt fzzz 44 1.747965 1 Pt fyyz 39 1.586251 1 Pt fxxz 11 -0.708288 1 Pt py 12 0.595030 1 Pt pz Vector 98 Occ=0.000000D+00 E= 2.173674D+00 MO Center= 1.8D-05, 7.9D-03, 7.4D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 3.483171 1 Pt pz 14 2.926146 1 Pt py 46 -2.096049 1 Pt fzzz 44 -2.078645 1 Pt fyyz 39 -1.888279 1 Pt fxxz 43 -1.760313 1 Pt fyyy 45 -1.747828 1 Pt fyzz 38 -1.586335 1 Pt fxxy 12 -0.708263 1 Pt pz 11 -0.594998 1 Pt py Vector 99 Occ=0.000000D+00 E= 2.224240D+00 MO Center= 1.8D-05, 1.6D-02, 1.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.981229 1 Pt px 52 1.470888 2 S s 89 -1.470890 3 S s 13 1.347722 1 Pt px 59 1.059165 2 S s 96 -1.059165 3 S s 51 -0.739880 2 S s 88 0.739881 3 S s 78 0.734115 2 S dxx 115 -0.734116 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.367389D+00 MO Center= 1.6D-05, 1.3D-02, 1.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.785484 1 Pt s 4 -4.347391 1 Pt s 28 -3.455063 1 Pt dyy 30 -3.455065 1 Pt dzz 52 -2.550616 2 S s 89 -2.550615 3 S s 66 -1.687393 2 S px 103 1.687393 3 S px 6 1.627292 1 Pt s 25 -1.502179 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508753D+00 MO Center= 1.8D-05, 9.1D-03, 8.7D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.156521 1 Pt px 40 -3.991074 1 Pt fxyy 42 -3.991080 1 Pt fxzz 37 -2.963073 1 Pt fxxx 10 -1.808658 1 Pt px 16 -0.782662 1 Pt px 66 0.671721 2 S px 103 0.671722 3 S px 78 0.638613 2 S dxx 115 -0.638613 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.541277D+00 MO Center= 1.7D-05, 1.1D-02, 1.0D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.599876 1 Pt s 25 -6.327981 1 Pt dxx 28 -5.481465 1 Pt dyy 30 -5.481464 1 Pt dzz 3 -4.490564 1 Pt s 31 -3.377760 1 Pt dxx 6 2.228621 1 Pt s 34 -2.158307 1 Pt dyy 36 -2.158307 1 Pt dzz 52 1.341060 2 S s Vector 103 Occ=0.000000D+00 E= 3.605011D+00 MO Center= 3.5D-05, 1.7D-02, 1.7D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.959792 1 Pt s 6 5.917502 1 Pt s 51 5.537267 2 S s 88 5.537310 3 S s 52 5.257949 2 S s 89 5.257995 3 S s 4 -4.477968 1 Pt s 28 -2.720778 1 Pt dyy 30 -2.720779 1 Pt dzz 31 -2.581308 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619391D+00 MO Center= -1.1D-06, 1.7D-02, 1.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.714202 2 S s 89 -5.714161 3 S s 51 5.417046 2 S s 88 -5.417003 3 S s 81 -2.587132 2 S dyy 83 -2.587132 2 S dzz 118 2.587113 3 S dyy 120 2.587113 3 S dzz 78 -2.488598 2 S dxx 115 2.488578 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198995D+01 MO Center= 3.7D-05, 1.8D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649793 2 S s 88 3.649824 3 S s 5 2.669775 1 Pt s 6 2.473168 1 Pt s 52 2.407578 2 S s 89 2.407600 3 S s 49 -2.251169 2 S s 86 -2.251188 3 S s 4 -1.864811 1 Pt s 72 -1.687912 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200760D+01 MO Center= -2.7D-06, 1.8D-02, 1.7D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629825 2 S s 88 -3.629794 3 S s 52 2.581001 2 S s 89 -2.580981 3 S s 49 -2.252263 2 S s 86 2.252244 3 S s 72 -1.708246 2 S dxx 75 -1.700710 2 S dyy 77 -1.700710 2 S dzz 109 1.708231 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313669D+01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.031698 1 Pt s 3 -13.984826 1 Pt s 19 -11.334407 1 Pt dxx 22 -11.375477 1 Pt dyy 24 -11.375477 1 Pt dzz 2 -6.333249 1 Pt s 1 2.405418 1 Pt s 5 1.788152 1 Pt s 25 -0.840680 1 Pt dxx 6 -0.810264 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701113D+01 MO Center= 5.4D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700933 2 S pz 95 -0.700944 3 S pz 57 0.673344 2 S py 94 0.673355 3 S py 55 0.617770 2 S pz 92 0.617780 3 S pz 54 -0.593455 2 S py 91 -0.593464 3 S py 65 0.479972 2 S pz 102 0.479980 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701114D+01 MO Center= 5.8D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700912 2 S py 94 0.700924 3 S py 58 0.673324 2 S pz 95 0.673336 3 S pz 54 -0.617751 2 S py 91 -0.617762 3 S py 55 -0.593437 2 S pz 92 -0.593447 3 S pz 64 -0.479958 2 S py 101 -0.479967 3 S py Vector 110 Occ=0.000000D+00 E= 1.702052D+01 MO Center= -2.0D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701187 2 S pz 95 0.701176 3 S pz 57 0.674195 2 S py 94 -0.674184 3 S py 55 0.617578 2 S pz 92 -0.617569 3 S pz 54 -0.593804 2 S py 91 0.593795 3 S py 65 0.482082 2 S pz 102 -0.482074 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702052D+01 MO Center= -2.4D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701183 2 S py 94 -0.701170 3 S py 58 0.674190 2 S pz 95 -0.674178 3 S pz 54 -0.617574 2 S py 91 0.617563 3 S py 55 -0.593800 2 S pz 92 0.593790 3 S pz 64 -0.482080 2 S py 101 0.482071 3 S py Vector 112 Occ=0.000000D+00 E= 1.715203D+01 MO Center= 1.8D-05, 1.8D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984356 2 S px 93 0.984356 3 S px 53 -0.857950 2 S px 90 -0.857950 3 S px 63 -0.721577 2 S px 100 -0.721577 3 S px 66 0.504526 2 S px 103 0.504526 3 S px 13 0.395085 1 Pt px 69 -0.274862 2 S px Vector 113 Occ=0.000000D+00 E= 1.736414D+01 MO Center= 1.6D-05, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001721 2 S px 93 1.001721 3 S px 31 0.914602 1 Pt dxx 52 -0.877768 2 S s 89 -0.877768 3 S s 53 0.859882 2 S px 90 -0.859881 3 S px 63 0.806567 2 S px 100 -0.806567 3 S px 66 -0.771602 2 S px Vector 114 Occ=0.000000D+00 E= 4.935450D+01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100390 1 Pt pz 11 2.985010 1 Pt py 9 2.351221 1 Pt pz 8 -2.263721 1 Pt py 44 2.014818 1 Pt fyyz 46 2.014784 1 Pt fzzz 39 2.001108 1 Pt fxxz 43 -1.939803 1 Pt fyyy 45 -1.939841 1 Pt fyzz 38 -1.926638 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935460D+01 MO Center= 1.7D-05, 8.5D-03, 8.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100376 1 Pt py 12 2.984996 1 Pt pz 8 -2.351222 1 Pt py 9 -2.263721 1 Pt pz 43 -2.014811 1 Pt fyyy 45 -2.014845 1 Pt fyzz 38 -2.001120 1 Pt fxxy 44 -1.939867 1 Pt fyyz 46 -1.939829 1 Pt fzzz 39 -1.926649 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026996D+01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121171 1 Pt px 13 3.338049 1 Pt px 7 -3.274296 1 Pt px 40 -3.156743 1 Pt fxyy 42 -3.156743 1 Pt fxzz 37 -3.048898 1 Pt fxxx 16 -0.443159 1 Pt px 59 -0.345202 2 S s 96 0.345202 3 S s 52 0.236701 2 S s Vector 117 Occ=0.000000D+00 E= 7.955829D+01 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390070 1 Pt s 2 -9.888205 1 Pt s 19 -9.581133 1 Pt dxx 22 -9.593413 1 Pt dyy 24 -9.593413 1 Pt dzz 3 -9.029729 1 Pt s 1 4.699929 1 Pt s 5 -1.058645 1 Pt s 6 -0.705824 1 Pt s 31 0.329899 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942347D+02 MO Center= 3.8D-05, 1.8D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378233 2 S s 85 1.378245 3 S s 49 -1.226936 2 S s 86 -1.226947 3 S s 47 -1.098509 2 S s 84 -1.098519 3 S s 51 0.832446 2 S s 88 0.832453 3 S s 5 0.612524 1 Pt s 50 0.610492 2 S s Vector 119 Occ=0.000000D+00 E= 1.942519D+02 MO Center= -3.5D-06, 1.8D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378398 2 S s 85 -1.378386 3 S s 49 -1.227797 2 S s 86 1.227786 3 S s 47 -1.098551 2 S s 84 1.098542 3 S s 51 0.827566 2 S s 88 -0.827559 3 S s 50 0.607858 2 S s 87 -0.607853 3 S s Vector 120 Occ=0.000000D+00 E= 2.982060D+02 MO Center= 1.7D-05, 8.4D-03, 8.1D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.690149 1 Pt s 2 -4.557555 1 Pt s 19 -3.883847 1 Pt dxx 22 -3.888054 1 Pt dyy 24 -3.888054 1 Pt dzz 3 -3.530661 1 Pt s 1 3.417344 1 Pt s 5 -0.514793 1 Pt s 6 -0.286074 1 Pt s 28 0.152716 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 7 10 9 5 6 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.930 0.930 0.992 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.992 1.000 1.000 0.928 0.928 0.994 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.996 0.997 0.998 0.996 0.996 0.996 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.997 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.996 0.996 0.988 0.985 0.980 0.972 0.964 0.983 0.999 0.998 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.996 0.998 0.998 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.998 0.999 0.999 0.967 0.967 1.000 1.000 0.965 0.968 0.996 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.995 0.995 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) center of mass -------------- x = 0.00003237 y = 0.02024291 z = 0.01948069 moments of inertia (a.u.) ------------------ 0.028417876564 0.000164557711 0.000158361491 0.000164557711 1229.861931851740 -0.014198479101 0.000158361491 -0.014198479101 1229.863022022942 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000035 -0.000837 -0.000743 0.001616 1 0 1 0 0.024423 -0.718656 -0.613052 1.356131 1 0 0 1 0.023503 -0.691596 -0.589968 1.305067 2 2 0 0 -18.672399 -353.904717 -280.228999 615.461316 2 1 1 0 0.000034 0.000064 0.000008 -0.000039 2 1 0 1 0.000032 0.000062 0.000007 -0.000037 2 0 2 0 -32.670582 -19.126911 -13.583983 0.040312 2 0 1 1 0.000964 -0.020432 -0.017398 0.038794 2 0 0 2 -32.670656 -19.125342 -13.582647 0.037333 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000032 0.015920 0.015320 -0.000000 -0.000015 -0.000015 2 S -4.385531 0.033425 0.032166 0.000039 0.000008 0.000008 3 S 4.385596 0.033424 0.032165 -0.000039 0.000008 0.000007 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.05 | 0.72 | ---------------------------------------- | WALL | 0.05 | 0.81 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 10 -915.43300753 -6.6D-07 0.00004 0.00002 0.00332 0.00586 206.0 ok ok NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 207.2 Time prior to 1st pass: 207.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4330071747 -1.08D+03 1.37D-05 5.89D-06 208.3 1.50D-05 4.02D-07 d= 0,ls=0.0,diis 2 -915.4330078255 -6.51D-07 2.17D-06 1.32D-08 209.2 5.40D-06 2.20D-08 Total DFT energy = -915.433007825464 One electron energy = -1616.061813298658 Coulomb energy = 602.847221340983 Exchange-Corr. energy = -62.736926228429 Nuclear repulsion energy = 160.518510360640 Numeric. integr. density = 48.999999993816 Total iterative time = 2.0s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914955D+01 MO Center= 2.0D-01, 1.7D-02, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 -0.482413 3 S s 48 0.441830 2 S s 84 -0.303016 3 S s 47 0.277525 2 S s Vector 2 Occ=1.000000D+00 E=-8.914955D+01 MO Center= -2.0D-01, 1.7D-02, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.482413 2 S s 85 0.441831 3 S s 47 0.303015 2 S s 84 0.277525 3 S s Vector 3 Occ=1.000000D+00 E=-8.228899D+00 MO Center= 5.7D-02, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 -0.421597 3 S s 50 0.411314 2 S s 86 -0.374007 3 S s 49 0.364886 2 S s 85 0.229580 3 S s 48 -0.223981 2 S s 84 0.085650 3 S s 47 -0.083561 2 S s Vector 4 Occ=1.000000D+00 E=-8.228898D+00 MO Center= -5.7D-02, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.421665 2 S s 87 0.411383 3 S s 49 0.374016 2 S s 86 0.364894 3 S s 48 -0.229581 2 S s 85 -0.223982 3 S s 47 -0.085650 2 S s 84 -0.083561 3 S s Vector 5 Occ=1.000000D+00 E=-6.195915D+00 MO Center= 9.5D-02, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.368802 3 S pz 58 -0.354021 2 S pz 94 -0.352222 3 S py 57 0.338132 2 S py 92 0.197503 3 S pz 55 -0.189588 2 S pz 91 -0.188624 3 S py 54 0.181079 2 S py 102 0.030992 3 S pz 65 -0.029751 2 S pz Vector 6 Occ=1.000000D+00 E=-6.195915D+00 MO Center= 1.3D-01, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.371302 3 S py 95 -0.354652 3 S pz 57 0.351371 2 S py 58 0.335557 2 S pz 91 -0.198842 3 S py 92 -0.189926 3 S pz 54 0.188169 2 S py 55 0.179700 2 S pz 101 -0.031202 3 S py 102 -0.029803 3 S pz Vector 7 Occ=1.000000D+00 E=-6.195914D+00 MO Center= -9.5D-02, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.368797 2 S pz 95 -0.354001 3 S pz 57 0.352235 2 S py 94 0.338161 3 S py 55 -0.197498 2 S pz 92 -0.189575 3 S pz 54 0.188629 2 S py 91 0.181092 3 S py 65 -0.030971 2 S pz 64 0.029580 2 S py Vector 8 Occ=1.000000D+00 E=-6.195914D+00 MO Center= -1.3D-01, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.371298 2 S py 58 0.354665 2 S pz 94 0.351351 3 S py 95 0.335586 3 S pz 54 0.198838 2 S py 55 0.189930 2 S pz 91 0.188156 3 S py 92 0.179713 3 S pz 64 0.031181 2 S py 65 0.029784 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182346D+00 MO Center= 7.4D-03, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.499111 2 S px 93 -0.500700 3 S px 53 0.267253 2 S px 90 -0.268104 3 S px 63 0.042439 2 S px 100 -0.042572 3 S px Vector 10 Occ=1.000000D+00 E=-6.182338D+00 MO Center= -7.4D-03, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.500809 2 S px 93 0.499221 3 S px 53 0.268094 2 S px 90 0.267244 3 S px 63 0.041942 2 S px 100 0.041807 3 S px Vector 11 Occ=1.000000D+00 E=-4.200949D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032321 1 Pt s 2 -0.902033 1 Pt s 4 0.308760 1 Pt s 1 0.305197 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451011D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489614 1 Pt px 7 0.457789 1 Pt px 13 0.122869 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.430693D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355323 1 Pt py 12 0.341961 1 Pt pz 8 0.331125 1 Pt py 9 0.318673 1 Pt pz 14 0.086137 1 Pt py 15 0.082898 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430686D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355322 1 Pt pz 11 -0.341960 1 Pt py 9 0.331125 1 Pt pz 8 -0.318673 1 Pt py 15 0.086138 1 Pt pz 14 -0.082899 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767763D-01 MO Center= 2.5D-05, 1.6D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509744 2 S s 88 0.509746 3 S s 50 -0.256907 2 S s 87 -0.256908 3 S s 52 0.199998 2 S s 89 0.199999 3 S s 49 -0.156141 2 S s 86 -0.156142 3 S s 3 -0.119807 1 Pt s 25 0.091732 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.614049D-01 MO Center= 9.1D-06, 1.7D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530314 2 S s 88 -0.530312 3 S s 50 -0.265785 2 S s 87 0.265784 3 S s 52 0.198493 2 S s 89 -0.198492 3 S s 49 -0.161686 2 S s 86 0.161685 3 S s 48 0.075076 2 S s 85 -0.075076 3 S s Vector 17 Occ=1.000000D+00 E=-6.365160D-01 MO Center= 2.0D-05, 1.4D-02, 1.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.366788 1 Pt dxx 66 0.308655 2 S px 103 -0.308656 3 S px 25 0.243780 1 Pt dxx 3 -0.223533 1 Pt s 22 -0.197703 1 Pt dyy 24 -0.197704 1 Pt dzz 63 0.153561 2 S px 100 -0.153562 3 S px 51 -0.147434 2 S s Vector 18 Occ=1.000000D+00 E=-6.034765D-01 MO Center= 1.7D-05, 1.3D-02, 1.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.566890 1 Pt dxy 21 0.545640 1 Pt dxz 26 0.295956 1 Pt dxy 27 0.284862 1 Pt dxz 67 -0.220681 2 S py 104 0.220681 3 S py 68 -0.212409 2 S pz 105 0.212409 3 S pz 64 -0.106675 2 S py 101 0.106675 3 S py Vector 19 Occ=1.000000D+00 E=-6.034699D-01 MO Center= 2.0D-05, 1.3D-02, 1.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.566861 1 Pt dxz 20 0.545612 1 Pt dxy 27 -0.295945 1 Pt dxz 26 0.284852 1 Pt dxy 68 0.220723 2 S pz 105 -0.220723 3 S pz 67 -0.212449 2 S py 104 0.212449 3 S py 65 0.106695 2 S pz 102 -0.106695 3 S pz Vector 20 Occ=1.000000D+00 E=-5.576401D-01 MO Center= 1.0D-05, 1.8D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.325716 2 S pz 105 -0.325715 3 S pz 67 0.313459 2 S py 104 0.313458 3 S py 65 -0.157008 2 S pz 102 -0.157007 3 S pz 64 0.151099 2 S py 101 0.151099 3 S py 71 -0.127512 2 S pz 108 -0.127511 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576380D-01 MO Center= 1.7D-05, 1.8D-02, 1.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325738 2 S py 104 0.325737 3 S py 68 0.313479 2 S pz 105 0.313479 3 S pz 64 0.157019 2 S py 101 0.157019 3 S py 65 0.151110 2 S pz 102 0.151110 3 S pz 70 0.127517 2 S py 107 0.127517 3 S py Vector 22 Occ=1.000000D+00 E=-5.411858D-01 MO Center= 2.3D-05, 7.8D-03, 7.5D-03, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.605704 1 Pt dyy 24 -0.605704 1 Pt dzz 28 0.297489 1 Pt dyy 30 -0.297489 1 Pt dzz 34 0.099963 1 Pt dyy 36 -0.099963 1 Pt dzz 23 -0.046470 1 Pt dyz Vector 23 Occ=1.000000D+00 E=-5.371742D-01 MO Center= 1.6D-05, 1.8D-02, 1.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.444556 2 S px 103 0.444555 3 S px 63 0.209321 2 S px 100 0.209321 3 S px 69 0.165477 2 S px 106 0.165477 3 S px 16 -0.157312 1 Pt px 10 0.149677 1 Pt px 56 -0.144576 2 S px 93 -0.144576 3 S px Vector 24 Occ=1.000000D+00 E=-4.933262D-01 MO Center= 1.6D-05, 1.4D-02, 1.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.654670 1 Pt dxz 20 0.631173 1 Pt dxy 27 -0.322388 1 Pt dxz 26 0.310816 1 Pt dxy 68 -0.249292 2 S pz 105 0.249292 3 S pz 67 0.240345 2 S py 104 -0.240344 3 S py 65 -0.122454 2 S pz 102 0.122454 3 S pz Vector 25 Occ=1.000000D+00 E=-4.933248D-01 MO Center= 1.4D-05, 1.2D-02, 1.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.654641 1 Pt dxy 21 0.631145 1 Pt dxz 26 0.322376 1 Pt dxy 27 0.310805 1 Pt dxz 67 0.249249 2 S py 104 -0.249247 3 S py 68 0.240303 2 S pz 105 -0.240301 3 S pz 64 0.122433 2 S py 101 -0.122432 3 S py Vector 26 Occ=1.000000D+00 E=-4.883024D-01 MO Center= 1.7D-05, 9.5D-03, 9.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500327 1 Pt s 19 -0.501540 1 Pt dxx 3 -0.392733 1 Pt s 25 -0.248590 1 Pt dxx 22 0.235306 1 Pt dyy 24 0.235313 1 Pt dzz 2 0.230614 1 Pt s 6 0.200814 1 Pt s 28 0.138520 1 Pt dyy 30 0.138524 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.153222D-01 MO Center= 1.9D-05, 9.0D-03, 8.7D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170582 1 Pt dyz 29 0.599519 1 Pt dyz 35 0.265446 1 Pt dyz 82 0.026691 2 S dyz 119 0.026691 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.244000D-01 MO Center= 1.7D-05, 3.2D-03, 3.1D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.136764 1 Pt s 5 0.700842 1 Pt s 3 -0.355149 1 Pt s 19 0.335951 1 Pt dxx 69 -0.333558 2 S px 106 0.333558 3 S px 66 -0.315113 2 S px 103 0.315113 3 S px 52 -0.239139 2 S s 89 -0.239139 3 S s Vector 29 Occ=0.000000D+00 E=-1.803555D-01 MO Center= 1.7D-05, 9.3D-03, 9.0D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743174 1 Pt pz 17 0.715211 1 Pt py 15 -0.231925 1 Pt pz 14 0.223198 1 Pt py 12 0.198285 1 Pt pz 11 -0.190824 1 Pt py 80 -0.117969 2 S dxz 117 0.117969 3 S dxz 71 0.113530 2 S pz 79 0.113530 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.803488D-01 MO Center= 1.7D-05, 2.1D-02, 2.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.743135 1 Pt py 18 0.715173 1 Pt pz 14 0.231885 1 Pt py 15 0.223160 1 Pt pz 11 -0.198258 1 Pt py 12 -0.190798 1 Pt pz 79 0.117926 2 S dxy 116 -0.117926 3 S dxy 70 -0.113540 2 S py 80 0.113489 2 S dxz Vector 31 Occ=0.000000D+00 E=-1.205800D-01 MO Center= 2.2D-05, 9.9D-03, 9.5D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.499384 2 S s 96 -1.499387 3 S s 16 0.529128 1 Pt px 69 0.309341 2 S px 106 0.309342 3 S px 51 -0.297868 2 S s 88 0.297869 3 S s 52 -0.265292 2 S s 89 0.265292 3 S s 50 0.099466 2 S s Vector 32 Occ=0.000000D+00 E=-1.116797D-01 MO Center= 1.3D-05, 1.5D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.482609 2 S s 96 1.482606 3 S s 31 -0.738239 1 Pt dxx 4 -0.646459 1 Pt s 34 -0.486929 1 Pt dyy 36 -0.486929 1 Pt dzz 69 0.482375 2 S px 106 -0.482375 3 S px 3 0.398666 1 Pt s 6 -0.397898 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.086182D-02 MO Center= 2.9D-05, 7.6D-03, 7.4D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.825654 2 S py 98 0.825656 3 S py 62 0.787640 2 S pz 99 0.787641 3 S pz 17 -0.600160 1 Pt py 18 -0.572529 1 Pt pz 70 -0.202092 2 S py 107 -0.202093 3 S py 71 -0.192787 2 S pz 108 -0.192788 3 S pz Vector 34 Occ=0.000000D+00 E=-7.085890D-02 MO Center= 2.5D-05, 2.1D-02, 2.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.826006 2 S pz 99 -0.826008 3 S pz 61 0.787981 2 S py 98 0.787983 3 S py 18 0.600296 1 Pt pz 17 -0.572661 1 Pt py 71 0.202212 2 S pz 108 0.202213 3 S pz 70 -0.192904 2 S py 107 -0.192905 3 S py Vector 35 Occ=0.000000D+00 E=-6.438699D-02 MO Center= 4.8D-06, 3.6D-02, 3.5D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.424971 1 Pt s 60 -1.387759 2 S px 97 1.387756 3 S px 59 -0.441064 2 S s 96 -0.441061 3 S s 69 0.404125 2 S px 106 -0.404126 3 S px 52 0.319101 2 S s 89 0.319103 3 S s 66 0.152987 2 S px Vector 36 Occ=0.000000D+00 E=-6.235520D-02 MO Center= 2.4D-05, 2.1D-02, 2.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.797513 2 S py 98 -0.797514 3 S py 62 0.757864 2 S pz 99 -0.757865 3 S pz 70 -0.228077 2 S py 107 0.228078 3 S py 71 -0.216738 2 S pz 108 0.216738 3 S pz 67 -0.114888 2 S py 104 0.114888 3 S py Vector 37 Occ=0.000000D+00 E=-6.235357D-02 MO Center= 9.6D-06, 1.7D-02, 1.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.797561 2 S pz 99 0.797558 3 S pz 61 0.757910 2 S py 98 -0.757908 3 S py 71 0.228127 2 S pz 108 -0.228126 3 S pz 70 -0.216786 2 S py 107 0.216786 3 S py 68 0.114897 2 S pz 105 -0.114897 3 S pz Vector 38 Occ=0.000000D+00 E=-5.353237D-02 MO Center= 9.9D-06, 2.5D-02, 2.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983858 2 S s 96 -1.983857 3 S s 16 1.823543 1 Pt px 60 1.740013 2 S px 97 1.740010 3 S px 52 0.225544 2 S s 89 -0.225545 3 S s 78 -0.204559 2 S dxx 115 0.204559 3 S dxx 69 0.190349 2 S px Vector 39 Occ=0.000000D+00 E= 2.367782D-02 MO Center= 1.8D-05, -6.9D-03, -6.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.674613 1 Pt px 59 4.240450 2 S s 96 -4.240454 3 S s 69 1.728150 2 S px 106 1.728149 3 S px 52 1.415361 2 S s 89 -1.415359 3 S s 60 0.670210 2 S px 97 0.670211 3 S px 78 -0.256455 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.094074D-02 MO Center= 1.8D-05, 1.2D-02, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.790818 1 Pt dyy 36 -0.790819 1 Pt dzz 81 0.274610 2 S dyy 83 -0.274610 2 S dzz 118 0.274610 3 S dyy 120 -0.274610 3 S dzz 28 -0.262923 1 Pt dyy 30 0.262923 1 Pt dzz 22 -0.206216 1 Pt dyy 24 0.206216 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.747019D-02 MO Center= 1.8D-05, 1.2D-02, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543397 1 Pt dyz 82 0.575643 2 S dyz 119 0.575643 3 S dyz 29 -0.557444 1 Pt dyz 23 -0.437644 1 Pt dyz 76 0.137091 2 S dyz 113 0.137091 3 S dyz 34 0.030028 1 Pt dyy 36 -0.029176 1 Pt dzz Vector 42 Occ=0.000000D+00 E= 4.692358D-02 MO Center= 1.6D-05, -1.2D-03, -1.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.418834 1 Pt s 59 -5.953455 2 S s 96 -5.953443 3 S s 4 -3.387084 1 Pt s 60 -3.189793 2 S px 97 3.189792 3 S px 34 -3.049761 1 Pt dyy 36 -3.049769 1 Pt dzz 31 -2.702517 1 Pt dxx 25 -1.722447 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.884749D-02 MO Center= 1.7D-05, 1.3D-02, 1.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347039 1 Pt dxz 32 1.296411 1 Pt dxy 71 -0.477959 2 S pz 108 0.477960 3 S pz 70 0.459996 2 S py 107 -0.459996 3 S py 27 0.397061 1 Pt dxz 80 0.392444 2 S dxz 117 0.392444 3 S dxz 26 -0.382137 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.886565D-02 MO Center= 1.8D-05, 2.2D-02, 2.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.346975 1 Pt dxy 33 1.296349 1 Pt dxz 70 0.477821 2 S py 107 -0.477821 3 S py 71 0.459863 2 S pz 108 -0.459863 3 S pz 26 -0.396967 1 Pt dxy 79 -0.392356 2 S dxy 116 -0.392357 3 S dxy 27 -0.382048 1 Pt dxz Vector 45 Occ=0.000000D+00 E= 1.137227D-01 MO Center= 1.7D-05, 1.7D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.543484 2 S dyy 83 -0.543484 2 S dzz 118 -0.543484 3 S dyy 120 0.543484 3 S dzz 75 0.124859 2 S dyy 77 -0.124859 2 S dzz 112 -0.124859 3 S dyy 114 0.124859 3 S dzz 40 -0.064535 1 Pt fxyy 42 0.064535 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.137897D-01 MO Center= 1.7D-05, 1.7D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.087042 2 S dyz 119 -1.087042 3 S dyz 76 0.249751 2 S dyz 113 -0.249751 3 S dyz 41 -0.124804 1 Pt fxyz Vector 47 Occ=0.000000D+00 E= 1.141932D-01 MO Center= 1.9D-05, 1.7D-02, 1.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.387565 1 Pt s 52 -3.283294 2 S s 89 -3.283295 3 S s 69 -2.621045 2 S px 106 2.621046 3 S px 60 1.992508 2 S px 97 -1.992511 3 S px 6 -1.533779 1 Pt s 4 -1.458654 1 Pt s 31 1.436036 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271397D-01 MO Center= 1.5D-05, 1.5D-02, 1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.680643 2 S s 96 -2.680643 3 S s 16 2.428305 1 Pt px 60 2.328089 2 S px 97 2.328087 3 S px 69 -1.162695 2 S px 106 -1.162692 3 S px 52 -0.816677 2 S s 89 0.816673 3 S s 13 -0.775652 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.315085D-01 MO Center= 2.0D-05, 1.7D-02, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.263204 2 S pz 108 -1.263206 3 S pz 70 1.228920 2 S py 107 1.228922 3 S py 62 0.861669 2 S pz 99 0.861671 3 S pz 61 -0.838285 2 S py 98 -0.838286 3 S py 68 0.421725 2 S pz 105 0.421726 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315093D-01 MO Center= 2.0D-05, 3.3D-02, 3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.262953 2 S py 107 1.262955 3 S py 71 1.228681 2 S pz 108 1.228683 3 S pz 61 -0.861646 2 S py 98 -0.861648 3 S py 62 -0.838262 2 S pz 99 -0.838264 3 S pz 67 -0.421622 2 S py 104 -0.421622 3 S py Vector 51 Occ=0.000000D+00 E= 1.572233D-01 MO Center= 1.4D-05, 1.7D-02, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.452984 2 S pz 108 1.452982 3 S pz 70 1.408078 2 S py 107 -1.408077 3 S py 62 1.147055 2 S pz 99 -1.147054 3 S pz 61 -1.111604 2 S py 98 1.111603 3 S py 68 0.457691 2 S pz 105 -0.457690 3 S pz Vector 52 Occ=0.000000D+00 E= 1.572265D-01 MO Center= 1.0D-05, 2.1D-02, 2.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.452915 2 S py 107 -1.452911 3 S py 71 1.408013 2 S pz 108 -1.408009 3 S pz 61 -1.146967 2 S py 98 1.146967 3 S py 62 -1.111520 2 S pz 99 1.111520 3 S pz 67 -0.457665 2 S py 104 0.457663 3 S py Vector 53 Occ=0.000000D+00 E= 1.655211D-01 MO Center= 4.2D-05, 2.7D-02, 2.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.721447 1 Pt s 4 -4.119269 1 Pt s 31 -3.350593 1 Pt dxx 28 -1.970089 1 Pt dyy 30 -1.970034 1 Pt dzz 34 -1.940244 1 Pt dyy 36 -1.940417 1 Pt dzz 25 -1.793576 1 Pt dxx 69 1.769805 2 S px 106 -1.769824 3 S px Vector 54 Occ=0.000000D+00 E= 1.695177D-01 MO Center= 1.8D-05, -5.9D-03, -5.7D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.772679 1 Pt pz 17 0.743596 1 Pt py 80 0.685485 2 S dxz 117 -0.685485 3 S dxz 79 -0.659684 2 S dxy 116 0.659684 3 S dxy 15 0.463421 1 Pt pz 14 -0.445978 1 Pt py 71 0.390382 2 S pz 108 0.390381 3 S pz Vector 55 Occ=0.000000D+00 E= 1.695776D-01 MO Center= 4.3D-06, -7.9D-03, -7.6D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.792561 1 Pt s 17 0.767307 1 Pt py 18 0.738426 1 Pt pz 79 -0.681694 2 S dxy 116 0.681695 3 S dxy 80 -0.656036 2 S dxz 117 0.656037 3 S dxz 4 -0.496000 1 Pt s 14 -0.460466 1 Pt py 15 -0.443134 1 Pt pz Vector 56 Occ=0.000000D+00 E= 1.756933D-01 MO Center= 1.6D-05, 3.7D-02, 3.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.650834 1 Pt dyy 36 -0.650835 1 Pt dzz 81 -0.475258 2 S dyy 83 0.475259 2 S dzz 118 -0.475257 3 S dyy 120 0.475258 3 S dzz 28 -0.180126 1 Pt dyy 30 0.180125 1 Pt dzz 22 -0.126091 1 Pt dyy 24 0.126091 1 Pt dzz Vector 57 Occ=0.000000D+00 E= 1.784394D-01 MO Center= 1.6D-05, 3.0D-02, 2.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.352031 1 Pt dyz 82 -0.935997 2 S dyz 119 -0.935996 3 S dyz 29 -0.400244 1 Pt dyz 23 -0.273120 1 Pt dyz 76 -0.221425 2 S dyz 113 -0.221425 3 S dyz 17 0.039146 1 Pt py 18 0.037674 1 Pt pz 79 -0.036451 2 S dxy Vector 58 Occ=0.000000D+00 E= 1.828301D-01 MO Center= 9.8D-06, 2.4D-02, 2.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.502849 1 Pt px 59 1.997650 2 S s 96 -1.997645 3 S s 69 1.953176 2 S px 106 1.953171 3 S px 52 -0.880066 2 S s 89 0.880063 3 S s 78 0.558531 2 S dxx 115 -0.558529 3 S dxx 66 -0.531838 2 S px Vector 59 Occ=0.000000D+00 E= 3.477757D-01 MO Center= 4.7D-05, -8.1D-03, -7.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.999651 1 Pt px 52 7.782052 2 S s 89 -7.782213 3 S s 59 3.625673 2 S s 96 -3.625442 3 S s 69 2.822296 2 S px 106 2.822341 3 S px 51 -2.090327 2 S s 88 2.090378 3 S s 81 -1.313390 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.497629D-01 MO Center= -1.3D-05, 2.3D-03, 2.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.935598 1 Pt s 5 9.237599 1 Pt s 4 -8.224069 1 Pt s 34 -6.299510 1 Pt dyy 36 -6.299513 1 Pt dzz 59 -5.467178 2 S s 96 -5.467346 3 S s 31 -5.085804 1 Pt dxx 25 -3.943013 1 Pt dxx 52 3.719327 2 S s Vector 61 Occ=0.000000D+00 E= 3.763123D-01 MO Center= 1.6D-05, 1.1D-02, 1.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.019786 1 Pt pz 14 1.944449 1 Pt py 12 0.843050 1 Pt pz 11 -0.811605 1 Pt py 18 0.733497 1 Pt pz 17 -0.706138 1 Pt py 62 -0.473478 2 S pz 99 -0.473477 3 S pz 39 0.460999 1 Pt fxxz 61 0.455817 2 S py Vector 62 Occ=0.000000D+00 E= 3.763369D-01 MO Center= 1.4D-05, -2.9D-04, -2.9D-04, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.017528 1 Pt py 15 1.942277 1 Pt pz 6 -1.034513 1 Pt s 11 -0.842100 1 Pt py 12 -0.810690 1 Pt pz 17 -0.733399 1 Pt py 18 -0.706044 1 Pt pz 5 -0.526704 1 Pt s 61 0.472375 2 S py 98 0.472372 3 S py Vector 63 Occ=0.000000D+00 E= 4.015057D-01 MO Center= 1.8D-05, 1.2D-02, 1.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.153509 1 Pt dxz 32 2.072643 1 Pt dxy 71 -0.946680 2 S pz 108 0.946681 3 S pz 70 0.911131 2 S py 107 -0.911132 3 S py 80 -0.813060 2 S dxz 117 -0.813061 3 S dxz 79 0.782529 2 S dxy 116 0.782530 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.015599D-01 MO Center= 1.9D-05, 2.6D-02, 2.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.153686 1 Pt dxy 33 2.072813 1 Pt dxz 70 0.945991 2 S py 107 -0.945993 3 S py 71 0.910469 2 S pz 108 -0.910470 3 S pz 79 0.812738 2 S dxy 116 0.812739 3 S dxy 80 0.782219 2 S dxz 117 0.782220 3 S dxz Vector 65 Occ=0.000000D+00 E= 4.201905D-01 MO Center= 1.7D-05, 2.2D-02, 2.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.959648 1 Pt s 4 -3.782721 1 Pt s 6 3.052139 1 Pt s 31 -2.963360 1 Pt dxx 28 -1.716968 1 Pt dyy 30 -1.716968 1 Pt dzz 34 -1.452233 1 Pt dyy 36 -1.452235 1 Pt dzz 25 -1.272686 1 Pt dxx 69 -0.816250 2 S px Vector 66 Occ=0.000000D+00 E= 5.448979D-01 MO Center= 1.7D-05, 8.1D-03, 7.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.954926 2 S s 89 -8.954924 3 S s 31 8.654000 1 Pt dxx 6 -3.803111 1 Pt s 69 -3.262839 2 S px 106 3.262837 3 S px 5 3.034580 1 Pt s 60 1.634965 2 S px 97 -1.634964 3 S px 51 1.589638 2 S s Vector 67 Occ=0.000000D+00 E= 7.122215D-01 MO Center= 1.8D-05, 1.1D-02, 1.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.543731 1 Pt px 52 3.075976 2 S s 89 -3.075980 3 S s 69 1.580544 2 S px 106 1.580545 3 S px 10 -1.348643 1 Pt px 16 1.159232 1 Pt px 51 -1.042439 2 S s 88 1.042440 3 S s 37 -0.833050 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.241476D-01 MO Center= 1.7D-05, 9.2D-03, 8.8D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.845259 1 Pt s 4 -23.262221 1 Pt s 6 14.530676 1 Pt s 25 -12.281727 1 Pt dxx 28 -11.906329 1 Pt dyy 30 -11.906329 1 Pt dzz 31 -9.329047 1 Pt dxx 34 -8.285704 1 Pt dyy 36 -8.285705 1 Pt dzz 3 4.516151 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107424D+00 MO Center= 1.8D-05, 9.4D-03, 9.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442932 1 Pt dyy 30 -1.442930 1 Pt dzz 22 -0.948824 1 Pt dyy 24 0.948823 1 Pt dzz 34 -0.689775 1 Pt dyy 36 0.689776 1 Pt dzz 29 -0.110704 1 Pt dyz 23 0.072796 1 Pt dyz 35 0.052921 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.127037D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873708 1 Pt dyz 23 -1.914747 1 Pt dyz 35 -1.364479 1 Pt dyz 28 0.055348 1 Pt dyy 30 -0.054890 1 Pt dzz 22 -0.036757 1 Pt dyy 24 0.036694 1 Pt dzz 82 0.034379 2 S dyz 119 0.034379 3 S dyz 36 0.026347 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.130345D+00 MO Center= 1.9D-05, 7.0D-03, 6.7D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.999079 2 S s 89 -5.999087 3 S s 16 3.722962 1 Pt px 81 -1.897187 2 S dyy 83 -1.897187 2 S dzz 118 1.897189 3 S dyy 120 1.897189 3 S dzz 78 -1.737440 2 S dxx 115 1.737442 3 S dxx 69 1.299833 2 S px Vector 72 Occ=0.000000D+00 E= 1.143999D+00 MO Center= 1.7D-05, 1.2D-02, 1.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.124055 1 Pt dxz 26 2.044203 1 Pt dxy 21 1.333387 1 Pt dxz 33 1.312215 1 Pt dxz 20 -1.283259 1 Pt dxy 32 -1.262883 1 Pt dxy 68 0.254230 2 S pz 105 -0.254230 3 S pz 67 -0.244672 2 S py 104 0.244672 3 S py Vector 73 Occ=0.000000D+00 E= 1.144039D+00 MO Center= 1.4D-05, 2.0D-02, 1.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.121703 1 Pt dxy 27 2.041939 1 Pt dxz 20 -1.331738 1 Pt dxy 32 -1.311480 1 Pt dxy 21 -1.281672 1 Pt dxz 33 -1.262176 1 Pt dxz 52 -0.277293 2 S s 89 0.277139 3 S s 67 -0.254115 2 S py 104 0.254114 3 S py Vector 74 Occ=0.000000D+00 E= 1.165373D+00 MO Center= 1.6D-05, 1.9D-02, 1.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.525825 1 Pt fxxy 39 1.467777 1 Pt fxxz 43 -0.407961 1 Pt fyyy 46 -0.406235 1 Pt fzzz 67 0.404211 2 S py 104 0.404212 3 S py 64 -0.387154 2 S py 68 0.388833 2 S pz 101 -0.387155 3 S py 105 0.388834 3 S pz Vector 75 Occ=0.000000D+00 E= 1.165383D+00 MO Center= 1.7D-05, 1.2D-02, 1.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.526150 1 Pt fxxz 38 1.468090 1 Pt fxxy 43 -0.406381 1 Pt fyyy 46 0.408106 1 Pt fzzz 68 -0.404366 2 S pz 105 -0.404367 3 S pz 65 0.387318 2 S pz 67 0.388983 2 S py 102 0.387318 3 S pz 104 0.388983 3 S py Vector 76 Occ=0.000000D+00 E= 1.173632D+00 MO Center= 1.8D-05, 7.1D-03, 6.8D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.926062 1 Pt fxyy 42 -1.926062 1 Pt fxzz 41 -0.147771 1 Pt fxyz 75 0.058673 2 S dyy 77 -0.058673 2 S dzz 112 -0.058674 3 S dyy 114 0.058674 3 S dzz Vector 77 Occ=0.000000D+00 E= 1.192317D+00 MO Center= 1.7D-05, 7.8D-03, 7.6D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.851402 1 Pt fxyz 76 0.120415 2 S dyz 113 -0.120415 3 S dyz 40 0.073786 1 Pt fxyy 42 -0.073958 1 Pt fxzz Vector 78 Occ=0.000000D+00 E= 1.207482D+00 MO Center= 2.4D-05, 1.4D-02, 1.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.775333 1 Pt fyyz 45 1.585378 1 Pt fyzz 5 0.788726 1 Pt s 6 0.754705 1 Pt s 4 -0.557695 1 Pt s 46 -0.549867 1 Pt fzzz 43 -0.484946 1 Pt fyyy 52 0.437876 2 S s 89 0.438372 3 S s 25 -0.307551 1 Pt dxx Vector 79 Occ=0.000000D+00 E= 1.207490D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778888 1 Pt fyzz 44 -1.588624 1 Pt fyyz 43 -0.550368 1 Pt fyyy 46 0.485317 1 Pt fzzz 39 0.257783 1 Pt fxxz 38 -0.248283 1 Pt fxxy 68 0.080632 2 S pz 105 0.080632 3 S pz 67 -0.077660 2 S py 104 -0.077660 3 S py Vector 80 Occ=0.000000D+00 E= 1.210048D+00 MO Center= 1.4D-05, -4.9D-04, -4.8D-04, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.547135 1 Pt s 6 12.130468 1 Pt s 4 -8.857618 1 Pt s 52 6.889113 2 S s 89 6.889100 3 S s 25 -4.944474 1 Pt dxx 34 -4.392638 1 Pt dyy 36 -4.392643 1 Pt dzz 31 -4.347690 1 Pt dxx 28 -3.907121 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320339D+00 MO Center= 1.6D-05, 1.7D-02, 1.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712312 2 S s 89 -5.712307 3 S s 16 2.006637 1 Pt px 78 -1.911346 2 S dxx 115 1.911345 3 S dxx 81 -1.898396 2 S dyy 83 -1.898396 2 S dzz 118 1.898395 3 S dyy 120 1.898394 3 S dzz 50 -0.772261 2 S s Vector 82 Occ=0.000000D+00 E= 1.416012D+00 MO Center= 1.8D-05, 1.7D-02, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993094 2 S pz 105 0.993094 3 S pz 67 0.956282 2 S py 104 -0.956282 3 S py 65 0.880943 2 S pz 102 -0.880944 3 S pz 64 -0.848288 2 S py 101 0.848289 3 S py 71 0.841962 2 S pz 108 -0.841962 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416019D+00 MO Center= 1.8D-05, 1.6D-02, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993071 2 S py 104 -0.993071 3 S py 68 0.956259 2 S pz 105 -0.956260 3 S pz 64 -0.880920 2 S py 101 0.880920 3 S py 65 -0.848266 2 S pz 102 0.848266 3 S pz 70 -0.841934 2 S py 107 0.841934 3 S py Vector 84 Occ=0.000000D+00 E= 1.436169D+00 MO Center= 1.6D-05, 1.7D-02, 1.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.924027 2 S py 104 -0.924027 3 S py 68 -0.889674 2 S pz 105 -0.889674 3 S pz 38 0.846714 1 Pt fxxy 39 0.815235 1 Pt fxxz 64 0.818103 2 S py 101 0.818103 3 S py 65 0.787688 2 S pz 102 0.787688 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436176D+00 MO Center= 1.6D-05, 1.6D-02, 1.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924000 2 S pz 105 0.924000 3 S pz 67 -0.889649 2 S py 104 -0.889648 3 S py 39 -0.846806 1 Pt fxxz 38 0.815324 1 Pt fxxy 65 -0.818079 2 S pz 102 -0.818079 3 S pz 64 0.787665 2 S py 101 0.787665 3 S py Vector 86 Occ=0.000000D+00 E= 1.530095D+00 MO Center= 1.8D-05, 1.1D-02, 1.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.590317 1 Pt s 4 -11.436394 1 Pt s 31 -8.110953 1 Pt dxx 6 7.893967 1 Pt s 52 6.845544 2 S s 89 6.845543 3 S s 28 -6.396954 1 Pt dyy 30 -6.396954 1 Pt dzz 25 -3.896269 1 Pt dxx 34 -3.645022 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.724977D+00 MO Center= 1.5D-05, 1.5D-02, 1.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.004051 2 S s 89 -3.004052 3 S s 16 1.468981 1 Pt px 69 1.415600 2 S px 106 1.415599 3 S px 66 -1.278359 2 S px 103 -1.278358 3 S px 81 -1.024169 2 S dyy 83 -1.024170 2 S dzz 118 1.024168 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807382D+00 MO Center= 1.9D-05, 1.6D-02, 1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.590354 1 Pt s 4 -5.440741 1 Pt s 28 -3.683104 1 Pt dyy 30 -3.683106 1 Pt dzz 6 3.024590 1 Pt s 34 -1.894307 1 Pt dyy 36 -1.894307 1 Pt dzz 31 -1.802363 1 Pt dxx 25 -1.686515 1 Pt dxx 52 1.526888 2 S s Vector 89 Occ=0.000000D+00 E= 1.817054D+00 MO Center= 2.4D-05, 1.7D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674488 2 S dyy 77 -0.674488 2 S dzz 112 -0.674490 3 S dyy 114 0.674490 3 S dzz 81 -0.423425 2 S dyy 83 0.423425 2 S dzz 118 0.423427 3 S dyy 120 -0.423427 3 S dzz 40 -0.193488 1 Pt fxyy 42 0.193488 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817163D+00 MO Center= 2.4D-05, 1.7D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.348700 2 S dyz 113 -1.348704 3 S dyz 82 -0.846798 2 S dyz 119 0.846801 3 S dyz 41 -0.396524 1 Pt fxyz 75 0.025839 2 S dyy 77 -0.025883 2 S dzz 112 -0.025839 3 S dyy 114 0.025883 3 S dzz Vector 91 Occ=0.000000D+00 E= 1.829716D+00 MO Center= 1.0D-05, 1.7D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677484 2 S dyy 77 -0.677484 2 S dzz 112 0.677482 3 S dyy 114 -0.677482 3 S dzz 81 -0.436375 2 S dyy 83 0.436379 2 S dzz 118 -0.436373 3 S dyy 120 0.436377 3 S dzz 34 0.121550 1 Pt dyy 36 -0.121536 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829720D+00 MO Center= 1.0D-05, 1.7D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354959 2 S dyz 113 1.354955 3 S dyz 82 -0.872772 2 S dyz 119 -0.872769 3 S dyz 35 0.243695 1 Pt dyz 29 -0.120233 1 Pt dyz 23 0.040362 1 Pt dyz 75 0.025742 2 S dyy 77 -0.025735 2 S dzz 112 0.025742 3 S dyy Vector 93 Occ=0.000000D+00 E= 1.933462D+00 MO Center= 1.6D-05, 1.7D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941831 2 S dxz 111 0.941830 3 S dxz 73 0.906369 2 S dxy 110 -0.906368 3 S dxy 39 -0.781994 1 Pt fxxz 38 0.752550 1 Pt fxxy 80 0.675388 2 S dxz 117 -0.675388 3 S dxz 79 -0.649958 2 S dxy 116 0.649958 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.933501D+00 MO Center= 1.6D-05, 1.6D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.941742 2 S dxy 110 -0.941742 3 S dxy 74 0.906283 2 S dxz 111 -0.906283 3 S dxz 38 0.781782 1 Pt fxxy 39 0.752346 1 Pt fxxz 79 -0.675383 2 S dxy 116 0.675382 3 S dxy 80 -0.649953 2 S dxz 117 0.649953 3 S dxz Vector 95 Occ=0.000000D+00 E= 1.998474D+00 MO Center= 1.8D-05, 1.7D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990992 2 S dxz 111 -0.990992 3 S dxz 73 0.953766 2 S dxy 110 0.953766 3 S dxy 80 0.828945 2 S dxz 117 0.828945 3 S dxz 79 -0.797806 2 S dxy 116 -0.797806 3 S dxy 33 0.628094 1 Pt dxz 32 -0.604500 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998482D+00 MO Center= 1.8D-05, 1.7D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990964 2 S dxy 110 0.990964 3 S dxy 74 0.953738 2 S dxz 111 0.953738 3 S dxz 79 -0.828932 2 S dxy 116 -0.828932 3 S dxy 80 -0.797793 2 S dxz 117 -0.797793 3 S dxz 32 -0.628241 1 Pt dxy 33 -0.604641 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190414D+00 MO Center= 1.7D-05, 9.6D-03, 9.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.248075 1 Pt pz 14 3.181373 1 Pt py 44 1.968725 1 Pt fyyz 46 1.953966 1 Pt fzzz 45 -1.930097 1 Pt fyzz 43 -1.913238 1 Pt fyyy 39 1.756680 1 Pt fxxz 38 -1.720607 1 Pt fxxy 12 0.657944 1 Pt pz 11 -0.644433 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190416D+00 MO Center= 1.9D-05, 8.6D-03, 8.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.247891 1 Pt py 15 3.181199 1 Pt pz 45 -1.968590 1 Pt fyzz 43 -1.953845 1 Pt fyyy 44 -1.929968 1 Pt fyyz 46 -1.913125 1 Pt fzzz 38 -1.756718 1 Pt fxxy 39 -1.720644 1 Pt fxxz 11 -0.657900 1 Pt py 12 -0.644391 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203869D+00 MO Center= 1.6D-05, 1.6D-02, 1.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926824 1 Pt px 13 1.417316 1 Pt px 52 1.327548 2 S s 89 -1.327549 3 S s 59 1.050542 2 S s 96 -1.050542 3 S s 51 -0.801187 2 S s 78 0.797532 2 S dxx 88 0.801188 3 S s 115 -0.797533 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352457D+00 MO Center= 1.7D-05, 1.3D-02, 1.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.524251 1 Pt s 4 -4.557343 1 Pt s 28 -3.368647 1 Pt dyy 30 -3.368649 1 Pt dzz 52 -2.483791 2 S s 89 -2.483792 3 S s 6 1.731742 1 Pt s 66 -1.727641 2 S px 103 1.727642 3 S px 34 -1.487907 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506741D+00 MO Center= 1.7D-05, 9.9D-03, 9.5D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.130157 1 Pt px 40 -3.985822 1 Pt fxyy 42 -3.985825 1 Pt fxzz 37 -2.959951 1 Pt fxxx 10 -1.799515 1 Pt px 16 -0.815839 1 Pt px 66 0.661484 2 S px 103 0.661484 3 S px 78 0.647354 2 S dxx 115 -0.647354 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547609D+00 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.881414 1 Pt s 25 -6.322485 1 Pt dxx 28 -5.563649 1 Pt dyy 30 -5.563648 1 Pt dzz 3 -4.509655 1 Pt s 31 -3.308486 1 Pt dxx 6 2.208944 1 Pt s 34 -2.177596 1 Pt dyy 36 -2.177596 1 Pt dzz 52 1.204136 2 S s Vector 103 Occ=0.000000D+00 E= 3.569741D+00 MO Center= 2.7D-05, 1.7D-02, 1.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.030980 1 Pt s 6 5.964353 1 Pt s 51 5.529909 2 S s 88 5.529931 3 S s 52 5.319214 2 S s 89 5.319238 3 S s 4 -4.496373 1 Pt s 28 -2.748982 1 Pt dyy 30 -2.748982 1 Pt dzz 31 -2.625423 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585612D+00 MO Center= 7.4D-06, 1.7D-02, 1.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.764438 2 S s 89 -5.764416 3 S s 51 5.409486 2 S s 88 -5.409463 3 S s 81 -2.603984 2 S dyy 83 -2.603984 2 S dzz 118 2.603974 3 S dyy 120 2.603974 3 S dzz 78 -2.492348 2 S dxx 115 2.492338 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196136D+01 MO Center= 2.0D-05, 1.7D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646989 2 S s 88 3.646994 3 S s 5 2.670260 1 Pt s 6 2.475149 1 Pt s 52 2.411213 2 S s 89 2.411216 3 S s 49 -2.251714 2 S s 86 -2.251717 3 S s 4 -1.861049 1 Pt s 72 -1.687927 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197911D+01 MO Center= 1.4D-05, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627254 2 S s 88 -3.627250 3 S s 52 2.584278 2 S s 89 -2.584275 3 S s 49 -2.252778 2 S s 86 2.252775 3 S s 72 -1.708312 2 S dxx 109 1.708310 3 S dxx 75 -1.698948 2 S dyy 77 -1.698948 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314685D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.032893 1 Pt s 3 -13.985607 1 Pt s 19 -11.333208 1 Pt dxx 22 -11.375541 1 Pt dyy 24 -11.375541 1 Pt dzz 2 -6.332350 1 Pt s 1 2.405058 1 Pt s 5 1.783578 1 Pt s 25 -0.840499 1 Pt dxx 6 -0.809972 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698264D+01 MO Center= 2.1D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700900 2 S pz 95 -0.700901 3 S pz 57 0.673611 2 S py 94 0.673612 3 S py 55 0.617574 2 S pz 92 0.617575 3 S pz 54 -0.593529 2 S py 91 -0.593530 3 S py 65 0.479308 2 S pz 102 0.479309 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698264D+01 MO Center= 2.3D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700885 2 S py 94 0.700887 3 S py 58 0.673596 2 S pz 95 0.673598 3 S pz 54 -0.617560 2 S py 91 -0.617562 3 S py 55 -0.593516 2 S pz 92 -0.593517 3 S pz 64 -0.479298 2 S py 101 -0.479299 3 S py Vector 110 Occ=0.000000D+00 E= 1.699203D+01 MO Center= 1.3D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701166 2 S pz 95 0.701165 3 S pz 57 0.674429 2 S py 94 -0.674428 3 S py 55 0.617393 2 S pz 92 -0.617392 3 S pz 54 -0.593850 2 S py 91 0.593849 3 S py 65 0.481424 2 S pz 102 -0.481423 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699203D+01 MO Center= 1.1D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701161 2 S py 94 -0.701159 3 S py 58 0.674424 2 S pz 95 -0.674423 3 S pz 54 -0.617388 2 S py 91 0.617387 3 S py 55 -0.593846 2 S pz 92 0.593844 3 S pz 64 -0.481421 2 S py 101 0.481420 3 S py Vector 112 Occ=0.000000D+00 E= 1.714305D+01 MO Center= 1.6D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984373 2 S px 93 0.984372 3 S px 53 -0.857933 2 S px 90 -0.857933 3 S px 63 -0.721212 2 S px 100 -0.721212 3 S px 66 0.504421 2 S px 103 0.504421 3 S px 13 0.395165 1 Pt px 69 -0.274961 2 S px Vector 113 Occ=0.000000D+00 E= 1.735518D+01 MO Center= 1.8D-05, 1.7D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001746 2 S px 93 1.001747 3 S px 31 0.915116 1 Pt dxx 52 -0.878091 2 S s 89 -0.878091 3 S s 53 0.859871 2 S px 90 -0.859872 3 S px 63 0.806210 2 S px 100 -0.806210 3 S px 66 -0.771485 2 S px Vector 114 Occ=0.000000D+00 E= 4.932315D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100299 1 Pt pz 11 2.985220 1 Pt py 9 2.351157 1 Pt pz 8 -2.263886 1 Pt py 44 2.014458 1 Pt fyyz 46 2.014465 1 Pt fzzz 39 2.000853 1 Pt fxxz 43 -1.939692 1 Pt fyyy 45 -1.939684 1 Pt fyzz 38 -1.926584 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932321D+01 MO Center= 1.7D-05, 9.4D-03, 9.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100289 1 Pt py 12 2.985211 1 Pt pz 8 -2.351158 1 Pt py 9 -2.263886 1 Pt pz 43 -2.014485 1 Pt fyyy 45 -2.014477 1 Pt fyzz 38 -2.000861 1 Pt fxxy 44 -1.939702 1 Pt fyyz 46 -1.939711 1 Pt fzzz 39 -1.926592 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027077D+01 MO Center= 1.7D-05, 9.3D-03, 9.0D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121209 1 Pt px 13 3.337966 1 Pt px 7 -3.274284 1 Pt px 40 -3.156723 1 Pt fxyy 42 -3.156724 1 Pt fxzz 37 -3.048914 1 Pt fxxx 16 -0.443214 1 Pt px 59 -0.345194 2 S s 96 0.345194 3 S s 52 0.236626 2 S s Vector 117 Occ=0.000000D+00 E= 7.954152D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390859 1 Pt s 2 -9.888141 1 Pt s 19 -9.581373 1 Pt dxx 22 -9.593669 1 Pt dyy 24 -9.593669 1 Pt dzz 3 -9.030081 1 Pt s 1 4.699742 1 Pt s 5 -1.058520 1 Pt s 6 -0.705677 1 Pt s 31 0.329868 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942238D+02 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378227 2 S s 85 1.378227 3 S s 49 -1.226927 2 S s 86 -1.226928 3 S s 47 -1.098521 2 S s 84 -1.098522 3 S s 51 0.832392 2 S s 88 0.832393 3 S s 5 0.612528 1 Pt s 50 0.610478 2 S s Vector 119 Occ=0.000000D+00 E= 1.942410D+02 MO Center= 1.6D-05, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378380 2 S s 85 -1.378380 3 S s 49 -1.227777 2 S s 86 1.227777 3 S s 47 -1.098554 2 S s 84 1.098554 3 S s 51 0.827509 2 S s 88 -0.827508 3 S s 50 0.607839 2 S s 87 -0.607839 3 S s Vector 120 Occ=0.000000D+00 E= 2.981048D+02 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.693026 1 Pt s 2 -4.558474 1 Pt s 19 -3.884722 1 Pt dxx 22 -3.888937 1 Pt dyy 24 -3.888937 1 Pt dzz 3 -3.531489 1 Pt s 1 3.417784 1 Pt s 5 -0.514889 1 Pt s 6 -0.286114 1 Pt s 28 0.152744 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913774D+01 MO Center= 2.7D-01, 1.7D-02, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.488845 3 S s 48 -0.434692 2 S s 84 0.307103 3 S s 47 -0.273083 2 S s Vector 2 Occ=1.000000D+00 E=-8.913774D+01 MO Center= -2.7D-01, 1.7D-02, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.488845 2 S s 85 0.434692 3 S s 47 0.307102 2 S s 84 0.273083 3 S s Vector 3 Occ=1.000000D+00 E=-8.218223D+00 MO Center= 5.0D-02, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 -0.422465 3 S s 50 0.413469 2 S s 86 -0.372310 3 S s 49 0.364383 2 S s 85 0.229081 3 S s 48 -0.224203 2 S s 84 0.085476 3 S s 47 -0.083656 2 S s Vector 4 Occ=1.000000D+00 E=-8.218221D+00 MO Center= -5.0D-02, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.422538 2 S s 87 0.413543 3 S s 49 0.372319 2 S s 86 0.364392 3 S s 48 -0.229082 2 S s 85 -0.224205 3 S s 47 -0.085476 2 S s 84 -0.083656 3 S s Vector 5 Occ=1.000000D+00 E=-6.175699D+00 MO Center= 7.3D-03, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.499388 2 S px 93 -0.500958 3 S px 53 0.267051 2 S px 90 -0.267891 3 S px 63 0.042409 2 S px 100 -0.042540 3 S px Vector 6 Occ=1.000000D+00 E=-6.175691D+00 MO Center= -7.3D-03, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.501073 2 S px 93 0.499503 3 S px 53 0.267881 2 S px 90 0.267041 3 S px 63 0.041880 2 S px 100 0.041746 3 S px Vector 7 Occ=1.000000D+00 E=-6.174184D+00 MO Center= 1.4D-01, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 -0.368935 3 S py 95 -0.359983 3 S pz 57 0.347403 2 S py 58 0.339064 2 S pz 91 -0.196728 3 S py 92 -0.191954 3 S pz 54 0.185246 2 S py 55 0.180800 2 S pz 101 -0.030734 3 S py 102 -0.029988 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174184D+00 MO Center= 8.7D-02, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.364939 3 S pz 94 -0.356193 3 S py 58 -0.351612 2 S pz 57 0.343056 2 S py 92 0.194597 3 S pz 91 -0.189933 3 S py 55 -0.187490 2 S pz 54 0.182928 2 S py 102 0.030402 3 S pz 101 -0.029673 3 S py Vector 9 Occ=1.000000D+00 E=-6.174183D+00 MO Center= -1.4D-01, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.368950 2 S py 58 0.359978 2 S pz 94 0.347399 3 S py 95 0.339079 3 S pz 54 0.196733 2 S py 55 0.191948 2 S pz 91 0.185241 3 S py 92 0.180804 3 S pz 64 0.030711 2 S py 65 0.029965 2 S pz Vector 10 Occ=1.000000D+00 E=-6.174183D+00 MO Center= -8.7D-02, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.364953 2 S pz 57 0.356187 2 S py 95 -0.351607 3 S pz 94 0.343070 3 S py 55 -0.194601 2 S pz 54 0.189927 2 S py 92 -0.187485 3 S pz 91 0.182933 3 S py 65 -0.030378 2 S pz 64 0.029649 2 S py Vector 11 Occ=1.000000D+00 E=-4.217640D+00 MO Center= 1.7D-05, 9.3D-03, 9.0D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031014 1 Pt s 2 -0.899750 1 Pt s 1 0.304430 1 Pt s 4 0.304873 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466325D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355300 1 Pt py 12 0.341930 1 Pt pz 8 0.330613 1 Pt py 9 0.318172 1 Pt pz 14 0.083669 1 Pt py 15 0.080520 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466309D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355300 1 Pt pz 11 -0.341930 1 Pt py 9 0.330613 1 Pt pz 8 -0.318172 1 Pt py 15 0.083671 1 Pt pz 14 -0.080522 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.441830D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489060 1 Pt px 7 0.457655 1 Pt px 13 0.124061 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986258D-01 MO Center= 2.5D-05, 1.6D-02, 1.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460453 2 S s 88 0.460455 3 S s 50 -0.238279 2 S s 87 -0.238280 3 S s 52 0.210910 2 S s 89 0.210911 3 S s 49 -0.152681 2 S s 86 -0.152681 3 S s 3 -0.148515 1 Pt s 25 0.125730 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.751976D-01 MO Center= 8.9D-06, 1.7D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492884 2 S s 88 -0.492883 3 S s 50 -0.253422 2 S s 87 0.253421 3 S s 52 0.216700 2 S s 89 -0.216699 3 S s 49 -0.162528 2 S s 86 0.162528 3 S s 10 0.082766 1 Pt px 48 0.074629 2 S s Vector 17 Occ=1.000000D+00 E=-6.176697D-01 MO Center= 2.0D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415665 1 Pt dxx 25 0.294975 1 Pt dxx 66 0.276558 2 S px 103 -0.276559 3 S px 22 -0.216921 1 Pt dyy 24 -0.216917 1 Pt dzz 51 -0.170537 2 S s 88 -0.170538 3 S s 3 -0.158040 1 Pt s 63 0.143096 2 S px Vector 18 Occ=1.000000D+00 E=-5.750600D-01 MO Center= 2.1D-05, 9.6D-03, 9.3D-03, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228124 1 Pt dyz 29 0.591898 1 Pt dyz 35 0.174502 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.652363D-01 MO Center= 1.3D-05, 1.1D-02, 1.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.756218 1 Pt dxy 21 0.727754 1 Pt dxz 26 0.400140 1 Pt dxy 27 0.385079 1 Pt dxz 32 0.142489 1 Pt dxy 33 0.137126 1 Pt dxz 67 -0.106035 2 S py 104 0.106034 3 S py 68 -0.102044 2 S pz 105 0.102043 3 S pz Vector 20 Occ=1.000000D+00 E=-5.652227D-01 MO Center= 1.9D-05, 1.1D-02, 1.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756250 1 Pt dxz 20 0.727785 1 Pt dxy 27 -0.400157 1 Pt dxz 26 0.385095 1 Pt dxy 33 -0.142500 1 Pt dxz 32 0.137136 1 Pt dxy 68 0.106076 2 S pz 105 -0.106076 3 S pz 67 -0.102083 2 S py 104 0.102083 3 S py Vector 21 Occ=1.000000D+00 E=-5.457871D-01 MO Center= 1.6D-05, 9.8D-03, 9.4D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606460 1 Pt dyy 24 -0.606460 1 Pt dzz 28 0.298252 1 Pt dyy 30 -0.298252 1 Pt dzz 34 0.097869 1 Pt dyy 36 -0.097868 1 Pt dzz 23 -0.046528 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.106008D-01 MO Center= 1.3D-05, 1.5D-02, 1.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.428705 2 S px 103 0.428705 3 S px 63 0.208189 2 S px 100 0.208189 3 S px 69 0.182093 2 S px 106 0.182093 3 S px 10 0.170431 1 Pt px 56 -0.142459 2 S px 93 -0.142459 3 S px 16 -0.135505 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.040696D-01 MO Center= 1.9D-05, 1.3D-02, 1.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459212 1 Pt s 5 -0.460838 1 Pt s 19 0.455322 1 Pt dxx 2 -0.262482 1 Pt s 22 -0.207166 1 Pt dyy 24 -0.207173 1 Pt dzz 25 0.187222 1 Pt dxx 6 -0.181602 1 Pt s 28 -0.158153 1 Pt dyy 30 -0.158156 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103194D-01 MO Center= 2.2D-05, 1.4D-02, 1.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291435 2 S py 104 0.291435 3 S py 68 0.280623 2 S pz 105 0.280624 3 S pz 70 0.172821 2 S py 107 0.172822 3 S py 71 0.166410 2 S pz 108 0.166411 3 S pz 64 0.139641 2 S py 101 0.139642 3 S py Vector 25 Occ=0.000000D+00 E=-4.103184D-01 MO Center= 1.9D-05, 1.6D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291446 2 S pz 105 -0.291446 3 S pz 67 0.280634 2 S py 104 0.280634 3 S py 71 -0.172840 2 S pz 108 -0.172840 3 S pz 70 0.166428 2 S py 107 0.166428 3 S py 65 -0.139645 2 S pz 102 -0.139645 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672499D-01 MO Center= 1.3D-05, 1.6D-02, 1.5D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413920 1 Pt dxy 21 0.397912 1 Pt dxz 67 0.287514 2 S py 104 -0.287513 3 S py 68 0.276394 2 S pz 105 -0.276393 3 S pz 26 0.192967 1 Pt dxy 27 0.185504 1 Pt dxz 70 0.185258 2 S py 107 -0.185258 3 S py Vector 27 Occ=0.000000D+00 E=-3.672477D-01 MO Center= 1.5D-05, 1.6D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413924 1 Pt dxz 20 0.397915 1 Pt dxy 68 -0.287528 2 S pz 105 0.287528 3 S pz 67 0.276408 2 S py 104 -0.276408 3 S py 27 -0.192966 1 Pt dxz 26 0.185503 1 Pt dxy 71 -0.185268 2 S pz 108 0.185268 3 S pz Vector 28 Occ=0.000000D+00 E=-2.082747D-01 MO Center= 1.7D-05, -2.2D-04, -2.1D-04, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.349886 1 Pt s 5 0.747296 1 Pt s 19 0.356433 1 Pt dxx 69 -0.354498 2 S px 106 0.354498 3 S px 66 -0.313600 2 S px 103 0.313599 3 S px 3 -0.310266 1 Pt s 52 -0.301166 2 S s 89 -0.301166 3 S s Vector 29 Occ=0.000000D+00 E=-1.751957D-01 MO Center= 1.7D-05, 9.5D-03, 9.1D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.764853 1 Pt pz 17 0.736208 1 Pt py 15 -0.240819 1 Pt pz 14 0.231800 1 Pt py 12 0.200753 1 Pt pz 11 -0.193234 1 Pt py 71 0.161846 2 S pz 108 0.161846 3 S pz 70 -0.155785 2 S py 107 -0.155785 3 S py Vector 30 Occ=0.000000D+00 E=-1.751900D-01 MO Center= 1.8D-05, 2.4D-02, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.764776 1 Pt py 18 0.736134 1 Pt pz 14 0.240775 1 Pt py 15 0.231758 1 Pt pz 11 -0.200716 1 Pt py 12 -0.193199 1 Pt pz 70 -0.161830 2 S py 107 -0.161830 3 S py 71 -0.155769 2 S pz 108 -0.155769 3 S pz Vector 31 Occ=0.000000D+00 E=-1.142683D-01 MO Center= 2.0D-05, 1.0D-02, 9.9D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.480246 2 S s 96 -1.480247 3 S s 16 0.477677 1 Pt px 52 -0.375933 2 S s 89 0.375933 3 S s 69 0.312337 2 S px 106 0.312338 3 S px 51 -0.243792 2 S s 88 0.243793 3 S s 50 0.093708 2 S s Vector 32 Occ=0.000000D+00 E=-1.062120D-01 MO Center= 1.5D-05, 1.5D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.447396 2 S s 96 1.447395 3 S s 4 -0.770700 1 Pt s 31 -0.760320 1 Pt dxx 34 -0.557175 1 Pt dyy 36 -0.557175 1 Pt dzz 69 0.463343 2 S px 106 -0.463343 3 S px 3 0.439979 1 Pt s 28 -0.439956 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.636337D-02 MO Center= 3.0D-05, -1.8D-02, -1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.875094 2 S py 98 0.875094 3 S py 62 0.821352 2 S pz 99 0.821352 3 S pz 17 -0.599867 1 Pt py 18 -0.563032 1 Pt pz 70 -0.265808 2 S py 107 -0.265808 3 S py 71 -0.249483 2 S pz 108 -0.249483 3 S pz Vector 34 Occ=0.000000D+00 E=-6.635585D-02 MO Center= 1.7D-05, 2.1D-02, 1.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.877025 2 S pz 99 -0.877025 3 S pz 61 0.823260 2 S py 98 0.823260 3 S py 18 0.601012 1 Pt pz 17 -0.564163 1 Pt py 71 0.266419 2 S pz 108 0.266418 3 S pz 70 -0.250087 2 S py 107 -0.250087 3 S py Vector 35 Occ=0.000000D+00 E=-6.454687D-02 MO Center= 2.1D-08, 6.2D-02, 6.0D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.383705 2 S px 97 1.383698 3 S px 6 1.328265 1 Pt s 69 0.449463 2 S px 106 -0.449465 3 S px 59 -0.359231 2 S s 96 -0.359220 3 S s 52 0.295458 2 S s 89 0.295461 3 S s 66 0.152717 2 S px Vector 36 Occ=0.000000D+00 E=-5.555942D-02 MO Center= 2.8D-05, 1.6D-02, 1.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.869966 2 S py 98 -0.869969 3 S py 62 0.810562 2 S pz 99 -0.810564 3 S pz 70 -0.323836 2 S py 107 0.323837 3 S py 71 -0.301720 2 S pz 108 0.301721 3 S pz 67 -0.116921 2 S py 104 0.116921 3 S py Vector 37 Occ=0.000000D+00 E=-5.555364D-02 MO Center= 1.7D-05, 1.7D-02, 1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.870244 2 S pz 99 0.870244 3 S pz 61 0.810840 2 S py 98 -0.810840 3 S py 71 0.324020 2 S pz 108 -0.324019 3 S pz 70 -0.301905 2 S py 107 0.301905 3 S py 68 0.116962 2 S pz 105 -0.116962 3 S pz Vector 38 Occ=0.000000D+00 E=-4.932977D-02 MO Center= 8.8D-06, 3.0D-02, 2.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.919341 2 S s 96 -1.919340 3 S s 60 1.778401 2 S px 97 1.778399 3 S px 16 1.583452 1 Pt px 78 -0.155713 2 S dxx 115 0.155713 3 S dxx 66 -0.147178 2 S px 103 -0.147178 3 S px 69 0.091681 2 S px Vector 39 Occ=0.000000D+00 E= 3.134974D-02 MO Center= 1.8D-05, -5.7D-03, -5.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.233730 1 Pt px 59 4.675593 2 S s 96 -4.675590 3 S s 69 1.790953 2 S px 106 1.790952 3 S px 52 1.513790 2 S s 89 -1.513790 3 S s 60 0.928429 2 S px 97 0.928427 3 S px 78 -0.214084 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.689150D-02 MO Center= 1.8D-05, 1.0D-02, 9.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.837004 1 Pt dyz 29 -0.569235 1 Pt dyz 23 -0.448661 1 Pt dyz 82 0.313969 2 S dyz 119 0.313969 3 S dyz 76 0.074128 2 S dyz 113 0.074128 3 S dyz 34 0.036572 1 Pt dyy 36 -0.033900 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 4.865087D-02 MO Center= 1.7D-05, 1.3D-03, 1.2D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.539888 1 Pt s 59 -6.094533 2 S s 96 -6.094535 3 S s 60 -3.274390 2 S px 97 3.274391 3 S px 4 -3.226583 1 Pt s 34 -2.981523 1 Pt dyy 36 -2.981551 1 Pt dzz 31 -2.685480 1 Pt dxx 25 -1.636736 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.068528D-02 MO Center= 1.8D-05, 1.0D-02, 9.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917692 1 Pt dyy 36 -0.917702 1 Pt dzz 28 -0.295237 1 Pt dyy 30 0.295232 1 Pt dzz 22 -0.227293 1 Pt dyy 24 0.227294 1 Pt dzz 81 0.160382 2 S dyy 83 -0.160382 2 S dzz 118 0.160382 3 S dyy 120 -0.160382 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.404261D-02 MO Center= 1.7D-05, 1.2D-02, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.489301 1 Pt dxz 32 1.433688 1 Pt dxy 71 -0.498622 2 S pz 108 0.498622 3 S pz 70 0.480003 2 S py 107 -0.480003 3 S py 27 0.422728 1 Pt dxz 26 -0.406943 1 Pt dxy 21 0.375519 1 Pt dxz 20 -0.361497 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.405436D-02 MO Center= 1.7D-05, 2.1D-02, 2.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.489321 1 Pt dxy 33 1.433707 1 Pt dxz 70 0.498560 2 S py 107 -0.498559 3 S py 71 0.479942 2 S pz 108 -0.479942 3 S pz 26 -0.422667 1 Pt dxy 27 -0.406884 1 Pt dxz 20 -0.375422 1 Pt dxy 21 -0.361403 1 Pt dxz Vector 45 Occ=0.000000D+00 E= 1.231063D-01 MO Center= 1.9D-05, 1.9D-02, 1.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.044197 1 Pt s 52 -3.185867 2 S s 89 -3.185868 3 S s 69 -2.802166 2 S px 106 2.802167 3 S px 60 1.879736 2 S px 97 -1.879739 3 S px 31 1.584494 1 Pt dxx 4 -1.336384 1 Pt s 25 -0.873924 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399426D-01 MO Center= 1.5D-05, 1.6D-02, 1.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.251577 2 S px 97 2.251576 3 S px 59 1.866112 2 S s 96 -1.866112 3 S s 69 -1.669282 2 S px 106 -1.669280 3 S px 16 1.268800 1 Pt px 52 -0.926896 2 S s 89 0.926894 3 S s 13 -0.759857 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.532063D-01 MO Center= 1.9D-05, 1.7D-02, 1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.265432 2 S py 71 -1.270577 2 S pz 107 1.265434 3 S py 108 -1.270579 3 S pz 61 -0.783591 2 S py 62 0.786773 2 S pz 98 -0.783592 3 S py 99 0.786774 3 S pz 67 -0.462436 2 S py 68 0.464316 2 S pz Vector 48 Occ=0.000000D+00 E= 1.532083D-01 MO Center= 2.0D-05, 2.9D-02, 2.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.270433 2 S py 71 1.265299 2 S pz 107 1.270435 3 S py 108 1.265301 3 S pz 61 -0.786792 2 S py 62 -0.783609 2 S pz 98 -0.786794 3 S py 99 -0.783611 3 S pz 67 -0.464249 2 S py 68 -0.462373 2 S pz Vector 49 Occ=0.000000D+00 E= 1.733737D-01 MO Center= 2.3D-05, 1.9D-02, 1.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.501501 1 Pt s 4 -4.662219 1 Pt s 31 -3.589197 1 Pt dxx 34 -2.324654 1 Pt dyy 36 -2.324652 1 Pt dzz 6 2.253412 1 Pt s 28 -2.219863 1 Pt dyy 30 -2.219863 1 Pt dzz 25 -2.072998 1 Pt dxx 52 -1.600510 2 S s Vector 50 Occ=0.000000D+00 E= 1.769530D-01 MO Center= 1.5D-05, 1.8D-02, 1.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.465729 2 S py 107 -1.465728 3 S py 71 -1.400224 2 S pz 108 1.400223 3 S pz 61 -1.122197 2 S py 98 1.122196 3 S py 62 1.072047 2 S pz 99 -1.072046 3 S pz 67 -0.498206 2 S py 104 0.498206 3 S py Vector 51 Occ=0.000000D+00 E= 1.769550D-01 MO Center= 1.5D-05, 2.2D-02, 2.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.465672 2 S pz 108 -1.465671 3 S pz 70 1.400159 2 S py 107 -1.400158 3 S py 62 -1.122135 2 S pz 99 1.122132 3 S pz 61 -1.071975 2 S py 98 1.071972 3 S py 68 -0.498185 2 S pz 105 0.498186 3 S pz Vector 52 Occ=0.000000D+00 E= 1.982646D-01 MO Center= -1.5D-06, 2.2D-02, 2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.476036 1 Pt px 59 2.129882 2 S s 96 -2.129882 3 S s 69 1.617564 2 S px 106 1.617559 3 S px 52 -1.121213 2 S s 89 1.121178 3 S s 78 0.665138 2 S dxx 115 -0.665132 3 S dxx 13 -0.522051 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018307D-01 MO Center= 1.7D-06, 1.7D-02, 1.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.092841 2 S dyz 119 -1.092823 3 S dyz 76 0.239175 2 S dyz 113 -0.239171 3 S dyz 41 -0.156951 1 Pt fxyz Vector 54 Occ=0.000000D+00 E= 2.019571D-01 MO Center= 4.3D-06, 1.7D-02, 1.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.546437 2 S dyy 83 -0.546438 2 S dzz 118 -0.546430 3 S dyy 120 0.546430 3 S dzz 75 0.119626 2 S dyy 77 -0.119626 2 S dzz 112 -0.119624 3 S dyy 114 0.119624 3 S dzz 40 -0.076783 1 Pt fxyy 42 0.076783 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.024605D-01 MO Center= 4.8D-05, 1.2D-02, 1.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.783099 1 Pt py 18 0.751927 1 Pt pz 79 -0.702776 2 S dxy 116 0.702767 3 S dxy 80 -0.674801 2 S dxz 117 0.674793 3 S dxz 14 -0.620981 1 Pt py 15 -0.596262 1 Pt pz 11 0.238958 1 Pt py 12 0.229445 1 Pt pz Vector 56 Occ=0.000000D+00 E= 2.024685D-01 MO Center= 3.3D-05, 1.4D-02, 1.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.783059 1 Pt pz 17 0.751889 1 Pt py 80 0.703054 2 S dxz 117 -0.703047 3 S dxz 79 -0.675069 2 S dxy 116 0.675062 3 S dxy 15 0.621167 1 Pt pz 14 -0.596442 1 Pt py 12 -0.239023 1 Pt pz 11 0.229509 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.437697D-01 MO Center= 1.4D-05, 1.8D-02, 1.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.061053 2 S dyz 119 1.061051 3 S dyz 35 -0.898799 1 Pt dyz 76 0.239367 2 S dyz 113 0.239367 3 S dyz 29 0.221726 1 Pt dyz 23 0.156029 1 Pt dyz Vector 58 Occ=0.000000D+00 E= 2.443563D-01 MO Center= 1.4D-05, 1.8D-02, 1.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.529507 2 S dyy 83 -0.529507 2 S dzz 118 0.529506 3 S dyy 120 -0.529507 3 S dzz 34 -0.457116 1 Pt dyy 36 0.457113 1 Pt dzz 75 0.119482 2 S dyy 77 -0.119482 2 S dzz 112 0.119482 3 S dyy 114 -0.119482 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.513170D-01 MO Center= 3.7D-05, 2.0D-03, 1.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.748120 1 Pt s 5 8.922767 1 Pt s 4 -7.995183 1 Pt s 34 -6.193647 1 Pt dyy 36 -6.193653 1 Pt dzz 59 -5.478421 2 S s 96 -5.478318 3 S s 31 -4.902881 1 Pt dxx 25 -3.836397 1 Pt dxx 52 3.754656 2 S s Vector 60 Occ=0.000000D+00 E= 3.587110D-01 MO Center= -6.7D-06, -4.2D-03, -4.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.891257 1 Pt px 52 7.805074 2 S s 89 -7.804915 3 S s 59 3.580208 2 S s 96 -3.580462 3 S s 69 2.748472 2 S px 106 2.748432 3 S px 51 -2.079195 2 S s 88 2.079145 3 S s 81 -1.339250 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.711296D-01 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.953961 1 Pt pz 14 1.882118 1 Pt py 12 0.817776 1 Pt pz 11 -0.787708 1 Pt py 18 0.689274 1 Pt pz 17 -0.663931 1 Pt py 39 0.476876 1 Pt fxxz 62 -0.475633 2 S pz 99 -0.475633 3 S pz 38 -0.459343 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.711727D-01 MO Center= 1.9D-05, 4.1D-03, 4.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.950854 1 Pt py 15 1.879131 1 Pt pz 6 -1.304480 1 Pt s 11 -0.816455 1 Pt py 12 -0.786438 1 Pt pz 17 -0.688967 1 Pt py 18 -0.663637 1 Pt pz 5 -0.579287 1 Pt s 4 0.491951 1 Pt s 38 -0.476040 1 Pt fxxy Vector 63 Occ=0.000000D+00 E= 4.263842D-01 MO Center= 1.7D-05, 1.2D-02, 1.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.066531 1 Pt dxz 32 1.989303 1 Pt dxy 71 -0.914310 2 S pz 108 0.914310 3 S pz 70 0.880141 2 S py 107 -0.880141 3 S py 80 -0.842029 2 S dxz 117 -0.842029 3 S dxz 79 0.810561 2 S dxy 116 0.810561 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.264231D-01 MO Center= 1.7D-05, 2.3D-02, 2.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.066894 1 Pt dxy 33 1.989652 1 Pt dxz 70 0.913863 2 S py 107 -0.913863 3 S py 71 0.879712 2 S pz 108 -0.879711 3 S pz 79 0.841836 2 S dxy 116 0.841835 3 S dxy 80 0.810375 2 S dxz 117 0.810375 3 S dxz Vector 65 Occ=0.000000D+00 E= 4.424463D-01 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.645006 1 Pt s 4 -3.727821 1 Pt s 31 -3.510193 1 Pt dxx 6 2.961754 1 Pt s 28 -1.707041 1 Pt dyy 30 -1.707041 1 Pt dzz 34 -1.371951 1 Pt dyy 36 -1.371953 1 Pt dzz 25 -1.230037 1 Pt dxx 69 -0.549271 2 S px Vector 66 Occ=0.000000D+00 E= 5.562602D-01 MO Center= 1.7D-05, 9.5D-03, 9.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.024135 2 S s 89 -9.024133 3 S s 31 8.436789 1 Pt dxx 6 -3.759010 1 Pt s 5 3.572148 1 Pt s 69 -3.284224 2 S px 106 3.284223 3 S px 60 1.652043 2 S px 97 -1.652043 3 S px 51 1.625743 2 S s Vector 67 Occ=0.000000D+00 E= 7.256345D-01 MO Center= 1.8D-05, 1.1D-02, 1.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500135 1 Pt px 52 3.233905 2 S s 89 -3.233908 3 S s 69 1.618204 2 S px 106 1.618205 3 S px 10 -1.325306 1 Pt px 16 1.299556 1 Pt px 51 -1.076744 2 S s 88 1.076744 3 S s 37 -0.841680 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.271254D-01 MO Center= 1.7D-05, 9.1D-03, 8.7D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.288007 1 Pt s 4 -23.629584 1 Pt s 6 15.053547 1 Pt s 25 -12.434692 1 Pt dxx 28 -12.064080 1 Pt dyy 30 -12.064080 1 Pt dzz 31 -9.542543 1 Pt dxx 34 -8.460385 1 Pt dyy 36 -8.460385 1 Pt dzz 3 4.601441 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.088135D+00 MO Center= 1.7D-05, 9.7D-03, 9.3D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892706 1 Pt dyz 23 -1.889272 1 Pt dyz 35 -1.391901 1 Pt dyz 28 0.055616 1 Pt dyy 30 -0.055347 1 Pt dzz 82 0.039807 2 S dyz 119 0.039807 3 S dyz 22 -0.036261 1 Pt dyy 24 0.036211 1 Pt dzz 34 -0.026640 1 Pt dyy Vector 70 Occ=0.000000D+00 E= 1.104837D+00 MO Center= 1.7D-05, 9.7D-03, 9.4D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443229 1 Pt dyy 30 -1.443227 1 Pt dzz 22 -0.948754 1 Pt dyy 24 0.948754 1 Pt dzz 34 -0.690533 1 Pt dyy 36 0.690534 1 Pt dzz 29 -0.110724 1 Pt dyz 23 0.072788 1 Pt dyz 35 0.052977 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140845D+00 MO Center= 2.2D-05, 3.6D-03, 3.5D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.560011 2 S s 89 -5.560023 3 S s 16 3.521089 1 Pt px 81 -1.766337 2 S dyy 83 -1.766338 2 S dzz 118 1.766340 3 S dyy 120 1.766341 3 S dzz 78 -1.602271 2 S dxx 115 1.602274 3 S dxx 69 1.231547 2 S px Vector 72 Occ=0.000000D+00 E= 1.147900D+00 MO Center= 1.8D-05, 1.2D-02, 1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.145391 1 Pt dxz 26 2.064815 1 Pt dxy 21 1.349595 1 Pt dxz 33 1.319731 1 Pt dxz 20 -1.298907 1 Pt dxy 32 -1.270165 1 Pt dxy 68 0.212530 2 S pz 105 -0.212531 3 S pz 65 -0.205605 2 S pz 102 0.205605 3 S pz Vector 73 Occ=0.000000D+00 E= 1.147939D+00 MO Center= 1.0D-05, 2.5D-02, 2.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.139943 1 Pt dxy 27 2.059572 1 Pt dxz 20 -1.345953 1 Pt dxy 32 -1.317267 1 Pt dxy 21 -1.295403 1 Pt dxz 33 -1.267794 1 Pt dxz 52 -0.379001 2 S s 89 0.378952 3 S s 16 -0.281181 1 Pt px 67 -0.212246 2 S py Vector 74 Occ=0.000000D+00 E= 1.160711D+00 MO Center= 2.1D-05, 1.0D-02, 9.8D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.774013 1 Pt fyyz 45 1.602249 1 Pt fyzz 38 -0.631401 1 Pt fxxy 39 -0.608156 1 Pt fxxz 46 -0.386312 1 Pt fzzz 43 -0.321220 1 Pt fyyy 64 0.130565 2 S py 67 -0.130751 2 S py 101 0.130572 3 S py 104 -0.130758 3 S py Vector 75 Occ=0.000000D+00 E= 1.160719D+00 MO Center= 1.6D-05, 9.3D-03, 9.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.774229 1 Pt fyzz 44 -1.602415 1 Pt fyyz 39 0.630672 1 Pt fxxz 38 -0.607456 1 Pt fxxy 43 -0.386615 1 Pt fyyy 46 0.321517 1 Pt fzzz 65 -0.130459 2 S pz 68 0.130637 2 S pz 102 -0.130458 3 S pz 105 0.130636 3 S pz Vector 76 Occ=0.000000D+00 E= 1.165972D+00 MO Center= 1.2D-05, 5.6D-03, 5.4D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.853632 1 Pt fxyz 76 0.108506 2 S dyz 113 -0.108502 3 S dyz 42 -0.074313 1 Pt fxzz 40 0.073516 1 Pt fxyy 26 -0.038651 1 Pt dxy 27 -0.037198 1 Pt dxz 32 0.028029 1 Pt dxy 82 0.027622 2 S dyz 119 -0.027621 3 S dyz Vector 77 Occ=0.000000D+00 E= 1.176125D+00 MO Center= 1.8D-05, 1.5D-02, 1.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.453587 1 Pt fxxy 39 1.397088 1 Pt fxxz 46 -0.545966 1 Pt fzzz 43 -0.532740 1 Pt fyyy 44 0.407162 1 Pt fyyz 45 0.317712 1 Pt fyzz 67 0.313874 2 S py 104 0.313874 3 S py 64 -0.312142 2 S py 101 -0.312142 3 S py Vector 78 Occ=0.000000D+00 E= 1.176127D+00 MO Center= 1.8D-05, 1.1D-02, 1.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.454160 1 Pt fxxz 38 1.397641 1 Pt fxxy 43 -0.545844 1 Pt fyyy 46 0.532656 1 Pt fzzz 45 0.406115 1 Pt fyzz 44 -0.316754 1 Pt fyyz 68 -0.314041 2 S pz 105 -0.314041 3 S pz 65 0.312323 2 S pz 102 0.312323 3 S pz Vector 79 Occ=0.000000D+00 E= 1.182988D+00 MO Center= 1.7D-05, 7.3D-03, 7.1D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.926693 1 Pt fxyy 42 -1.926693 1 Pt fxzz 41 -0.147819 1 Pt fxyz 75 0.055567 2 S dyy 77 -0.055567 2 S dzz 112 -0.055567 3 S dyy 114 0.055567 3 S dzz Vector 80 Occ=0.000000D+00 E= 1.227647D+00 MO Center= 2.0D-05, 6.6D-03, 6.3D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.402032 1 Pt s 5 10.809642 1 Pt s 4 -7.845122 1 Pt s 52 6.565055 2 S s 89 6.565071 3 S s 25 -4.477399 1 Pt dxx 34 -4.026745 1 Pt dyy 36 -4.026748 1 Pt dzz 31 -3.810738 1 Pt dxx 28 -3.354257 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.333927D+00 MO Center= 1.6D-05, 1.7D-02, 1.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.905006 2 S s 89 -5.905000 3 S s 16 2.115183 1 Pt px 78 -2.000849 2 S dxx 115 2.000848 3 S dxx 81 -1.970369 2 S dyy 83 -1.970369 2 S dzz 118 1.970368 3 S dyy 120 1.970367 3 S dzz 50 -0.810695 2 S s Vector 82 Occ=0.000000D+00 E= 1.464782D+00 MO Center= 2.0D-05, 1.7D-02, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.991437 2 S pz 105 0.991438 3 S pz 67 0.957833 2 S py 104 -0.957834 3 S py 65 0.889444 2 S pz 102 -0.889445 3 S pz 64 -0.859297 2 S py 101 0.859298 3 S py 71 0.820095 2 S pz 108 -0.820096 3 S pz Vector 83 Occ=0.000000D+00 E= 1.464787D+00 MO Center= 2.4D-05, 1.6D-02, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.991417 2 S py 104 -0.991420 3 S py 68 0.957814 2 S pz 105 -0.957817 3 S pz 64 -0.889423 2 S py 101 0.889425 3 S py 65 -0.859276 2 S pz 102 0.859279 3 S pz 70 -0.820073 2 S py 107 0.820075 3 S py Vector 84 Occ=0.000000D+00 E= 1.478396D+00 MO Center= 9.8D-06, 1.8D-02, 1.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.943006 2 S py 104 0.943003 3 S py 68 0.907221 2 S pz 105 0.907218 3 S pz 64 -0.845602 2 S py 101 -0.845599 3 S py 65 -0.813513 2 S pz 102 -0.813510 3 S pz 38 -0.726428 1 Pt fxxy 39 -0.698862 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478405D+00 MO Center= 1.4D-05, 1.6D-02, 1.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942984 2 S pz 105 -0.942983 3 S pz 67 0.907200 2 S py 104 0.907199 3 S py 65 0.845585 2 S pz 102 0.845583 3 S pz 64 -0.813497 2 S py 101 -0.813495 3 S py 39 0.726540 1 Pt fxxz 38 -0.698969 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.532624D+00 MO Center= 1.8D-05, 1.0D-02, 9.9D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.760696 1 Pt s 4 -11.567136 1 Pt s 6 8.100822 1 Pt s 31 -8.129892 1 Pt dxx 52 6.952970 2 S s 89 6.952969 3 S s 28 -6.450320 1 Pt dyy 30 -6.450321 1 Pt dzz 25 -3.940030 1 Pt dxx 34 -3.714026 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743096D+00 MO Center= 1.5D-05, 1.5D-02, 1.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.100186 2 S s 89 -3.100186 3 S s 16 1.506696 1 Pt px 69 1.415606 2 S px 106 1.415606 3 S px 66 -1.288923 2 S px 103 -1.288921 3 S px 81 -1.063998 2 S dyy 83 -1.063999 2 S dzz 118 1.063998 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825151D+00 MO Center= 1.9D-05, 1.6D-02, 1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.705125 1 Pt s 4 -5.472486 1 Pt s 28 -3.713469 1 Pt dyy 30 -3.713471 1 Pt dzz 6 3.165241 1 Pt s 34 -1.940117 1 Pt dyy 36 -1.940116 1 Pt dzz 31 -1.801137 1 Pt dxx 25 -1.735988 1 Pt dxx 52 1.600673 2 S s Vector 89 Occ=0.000000D+00 E= 1.870938D+00 MO Center= 2.7D-05, 1.7D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.351624 2 S dyz 113 -1.351630 3 S dyz 82 -0.838903 2 S dyz 119 0.838907 3 S dyz 41 -0.357252 1 Pt fxyz 75 0.025912 2 S dyy 77 -0.025953 2 S dzz 112 -0.025912 3 S dyy 114 0.025953 3 S dzz Vector 90 Occ=0.000000D+00 E= 1.871109D+00 MO Center= 2.7D-05, 1.7D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675699 2 S dyy 77 -0.675699 2 S dzz 112 -0.675702 3 S dyy 114 0.675702 3 S dzz 81 -0.419471 2 S dyy 83 0.419471 2 S dzz 118 0.419473 3 S dyy 120 -0.419473 3 S dzz 40 -0.182661 1 Pt fxyy 42 0.182661 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883592D+00 MO Center= 6.8D-06, 1.7D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356918 2 S dyz 113 1.356912 3 S dyz 82 -0.864422 2 S dyz 119 -0.864418 3 S dyz 35 0.234013 1 Pt dyz 29 -0.110254 1 Pt dyz 23 0.034922 1 Pt dyz 75 0.026068 2 S dyy 77 -0.026043 2 S dzz 112 0.026068 3 S dyy Vector 92 Occ=0.000000D+00 E= 1.883644D+00 MO Center= 6.6D-06, 1.7D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678453 2 S dyy 77 -0.678453 2 S dzz 112 0.678450 3 S dyy 114 -0.678450 3 S dzz 81 -0.432231 2 S dyy 83 0.432233 2 S dzz 118 -0.432229 3 S dyy 120 0.432231 3 S dzz 34 0.117135 1 Pt dyy 36 -0.117126 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959714D+00 MO Center= 1.6D-05, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940539 2 S dxz 111 0.940538 3 S dxz 73 0.905172 2 S dxy 110 -0.905172 3 S dxy 39 -0.806456 1 Pt fxxz 38 0.776131 1 Pt fxxy 80 0.668087 2 S dxz 117 -0.668087 3 S dxz 79 -0.642965 2 S dxy 116 0.642965 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.959752D+00 MO Center= 1.7D-05, 1.6D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.940449 2 S dxy 110 -0.940449 3 S dxy 74 0.905086 2 S dxz 111 -0.905086 3 S dxz 38 0.806237 1 Pt fxxy 39 0.775921 1 Pt fxxz 79 -0.668082 2 S dxy 116 0.668082 3 S dxy 80 -0.642960 2 S dxz 117 0.642961 3 S dxz Vector 95 Occ=0.000000D+00 E= 2.025636D+00 MO Center= 1.8D-05, 1.7D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991843 2 S dxz 111 -0.991843 3 S dxz 73 0.954600 2 S dxy 110 0.954600 3 S dxy 80 0.825104 2 S dxz 117 0.825104 3 S dxz 79 -0.794121 2 S dxy 116 -0.794121 3 S dxy 33 0.617987 1 Pt dxz 32 -0.594781 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025642D+00 MO Center= 1.7D-05, 1.7D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.991817 2 S dxy 110 0.991817 3 S dxy 74 0.954575 2 S dxz 111 0.954574 3 S dxz 79 -0.825093 2 S dxy 116 -0.825093 3 S dxy 80 -0.794111 2 S dxz 117 -0.794110 3 S dxz 32 -0.618124 1 Pt dxy 33 -0.594914 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173670D+00 MO Center= 1.8D-05, 8.8D-03, 8.5D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.296519 1 Pt py 15 3.134917 1 Pt pz 43 -1.983204 1 Pt fyyy 45 -1.968862 1 Pt fyzz 46 -1.886550 1 Pt fzzz 44 -1.870646 1 Pt fyyz 38 -1.787101 1 Pt fxxy 39 -1.699495 1 Pt fxxz 11 -0.670306 1 Pt py 12 -0.637446 1 Pt pz Vector 98 Occ=0.000000D+00 E= 2.173672D+00 MO Center= 1.7D-05, 9.7D-03, 9.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.296607 1 Pt pz 14 3.135004 1 Pt py 46 1.983269 1 Pt fzzz 44 1.968955 1 Pt fyyz 43 -1.886612 1 Pt fyyy 45 -1.870740 1 Pt fyzz 39 1.787045 1 Pt fxxz 38 -1.699441 1 Pt fxxy 12 0.670326 1 Pt pz 11 -0.637466 1 Pt py Vector 99 Occ=0.000000D+00 E= 2.224245D+00 MO Center= 1.7D-05, 1.6D-02, 1.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.981179 1 Pt px 52 1.470766 2 S s 89 -1.470767 3 S s 13 1.346522 1 Pt px 59 1.059100 2 S s 96 -1.059101 3 S s 51 -0.739688 2 S s 88 0.739688 3 S s 78 0.733914 2 S dxx 115 -0.733915 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.367361D+00 MO Center= 1.7D-05, 1.3D-02, 1.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.786969 1 Pt s 4 -4.346461 1 Pt s 28 -3.455685 1 Pt dyy 30 -3.455687 1 Pt dzz 52 -2.550364 2 S s 89 -2.550365 3 S s 66 -1.686965 2 S px 103 1.686966 3 S px 6 1.626735 1 Pt s 25 -1.503266 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508745D+00 MO Center= 1.7D-05, 9.9D-03, 9.5D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.156202 1 Pt px 40 -3.990977 1 Pt fxyy 42 -3.990981 1 Pt fxzz 37 -2.962975 1 Pt fxxx 10 -1.808576 1 Pt px 16 -0.782698 1 Pt px 66 0.671693 2 S px 103 0.671693 3 S px 78 0.638715 2 S dxx 115 -0.638715 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.541291D+00 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.598897 1 Pt s 25 -6.327767 1 Pt dxx 28 -5.481180 1 Pt dyy 30 -5.481179 1 Pt dzz 3 -4.490412 1 Pt s 31 -3.378166 1 Pt dxx 6 2.228756 1 Pt s 34 -2.158240 1 Pt dyy 36 -2.158240 1 Pt dzz 52 1.341617 2 S s Vector 103 Occ=0.000000D+00 E= 3.605020D+00 MO Center= 3.0D-05, 1.7D-02, 1.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.959623 1 Pt s 6 5.917214 1 Pt s 51 5.537277 2 S s 88 5.537307 3 S s 52 5.257965 2 S s 89 5.257996 3 S s 4 -4.477970 1 Pt s 28 -2.720715 1 Pt dyy 30 -2.720716 1 Pt dzz 31 -2.581325 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619387D+00 MO Center= 4.4D-06, 1.7D-02, 1.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.713936 2 S s 89 -5.713908 3 S s 51 5.417074 2 S s 88 -5.417044 3 S s 81 -2.587089 2 S dyy 83 -2.587089 2 S dzz 118 2.587076 3 S dyy 120 2.587075 3 S dzz 78 -2.488566 2 S dxx 115 2.488552 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198995D+01 MO Center= 2.1D-05, 1.7D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649812 2 S s 88 3.649819 3 S s 5 2.669773 1 Pt s 6 2.473102 1 Pt s 52 2.407593 2 S s 89 2.407597 3 S s 49 -2.251176 2 S s 86 -2.251180 3 S s 4 -1.865232 1 Pt s 72 -1.687920 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200759D+01 MO Center= 1.3D-05, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629821 2 S s 88 -3.629814 3 S s 52 2.580872 2 S s 89 -2.580868 3 S s 49 -2.252255 2 S s 86 2.252251 3 S s 72 -1.708234 2 S dxx 75 -1.700698 2 S dyy 77 -1.700698 2 S dzz 109 1.708231 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313669D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.031598 1 Pt s 3 -13.984797 1 Pt s 19 -11.334403 1 Pt dxx 22 -11.375465 1 Pt dyy 24 -11.375465 1 Pt dzz 2 -6.333246 1 Pt s 1 2.405417 1 Pt s 5 1.788253 1 Pt s 25 -0.840678 1 Pt dxx 6 -0.810133 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701113D+01 MO Center= 2.2D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700877 2 S pz 95 -0.700879 3 S pz 57 0.673411 2 S py 94 0.673413 3 S py 55 0.617721 2 S pz 92 0.617722 3 S pz 54 -0.593514 2 S py 91 -0.593516 3 S py 65 0.479934 2 S pz 102 0.479935 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701113D+01 MO Center= 2.6D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700862 2 S py 94 0.700865 3 S py 58 0.673397 2 S pz 95 0.673399 3 S pz 54 -0.617708 2 S py 91 -0.617710 3 S py 55 -0.593501 2 S pz 92 -0.593504 3 S pz 64 -0.479924 2 S py 101 -0.479926 3 S py Vector 110 Occ=0.000000D+00 E= 1.702051D+01 MO Center= 1.2D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701008 2 S pz 95 0.701006 3 S pz 57 0.674371 2 S py 94 -0.674369 3 S py 55 0.617421 2 S pz 92 -0.617419 3 S pz 54 -0.593960 2 S py 91 0.593958 3 S py 65 0.481958 2 S pz 102 -0.481957 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702052D+01 MO Center= 7.6D-06, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701005 2 S py 94 -0.701002 3 S py 58 0.674368 2 S pz 95 -0.674365 3 S pz 54 -0.617418 2 S py 91 0.617415 3 S py 55 -0.593957 2 S pz 92 0.593955 3 S pz 64 -0.481957 2 S py 101 0.481955 3 S py Vector 112 Occ=0.000000D+00 E= 1.715201D+01 MO Center= 1.6D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984356 2 S px 93 0.984356 3 S px 53 -0.857951 2 S px 90 -0.857951 3 S px 63 -0.721568 2 S px 100 -0.721568 3 S px 66 0.504500 2 S px 103 0.504500 3 S px 13 0.395048 1 Pt px 69 -0.274891 2 S px Vector 113 Occ=0.000000D+00 E= 1.736412D+01 MO Center= 1.8D-05, 1.7D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001727 2 S px 93 1.001727 3 S px 31 0.914672 1 Pt dxx 52 -0.877775 2 S s 89 -0.877775 3 S s 53 0.859888 2 S px 90 -0.859888 3 S px 63 0.806560 2 S px 100 -0.806560 3 S px 66 -0.771553 2 S px Vector 114 Occ=0.000000D+00 E= 4.935448D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100334 1 Pt pz 11 2.985073 1 Pt py 9 2.351176 1 Pt pz 8 -2.263766 1 Pt py 44 2.014775 1 Pt fyyz 46 2.014741 1 Pt fzzz 39 2.001069 1 Pt fxxz 43 -1.939837 1 Pt fyyy 45 -1.939875 1 Pt fyzz 38 -1.926675 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935455D+01 MO Center= 1.7D-05, 9.4D-03, 9.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100324 1 Pt py 12 2.985063 1 Pt pz 8 -2.351177 1 Pt py 9 -2.263767 1 Pt pz 43 -2.014760 1 Pt fyyy 45 -2.014794 1 Pt fyzz 38 -2.001078 1 Pt fxxy 44 -1.939894 1 Pt fyyz 46 -1.939856 1 Pt fzzz 39 -1.926683 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026994D+01 MO Center= 1.7D-05, 9.3D-03, 9.0D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121194 1 Pt px 13 3.337962 1 Pt px 7 -3.274296 1 Pt px 40 -3.156710 1 Pt fxyy 42 -3.156711 1 Pt fxzz 37 -3.048881 1 Pt fxxx 16 -0.443206 1 Pt px 59 -0.345201 2 S s 96 0.345202 3 S s 52 0.236668 2 S s Vector 117 Occ=0.000000D+00 E= 7.955829D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390042 1 Pt s 2 -9.888204 1 Pt s 19 -9.581131 1 Pt dxx 22 -9.593410 1 Pt dyy 24 -9.593410 1 Pt dzz 3 -9.029721 1 Pt s 1 4.699929 1 Pt s 5 -1.058623 1 Pt s 6 -0.705775 1 Pt s 31 0.329897 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942347D+02 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378239 2 S s 85 1.378239 3 S s 49 -1.226941 2 S s 86 -1.226942 3 S s 47 -1.098514 2 S s 84 -1.098514 3 S s 51 0.832450 2 S s 88 0.832450 3 S s 5 0.612526 1 Pt s 50 0.610495 2 S s Vector 119 Occ=0.000000D+00 E= 1.942519D+02 MO Center= 1.6D-05, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378392 2 S s 85 -1.378392 3 S s 49 -1.227791 2 S s 86 1.227791 3 S s 47 -1.098547 2 S s 84 1.098546 3 S s 51 0.827565 2 S s 88 -0.827564 3 S s 50 0.607857 2 S s 87 -0.607857 3 S s Vector 120 Occ=0.000000D+00 E= 2.982060D+02 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.690139 1 Pt s 2 -4.557555 1 Pt s 19 -3.883846 1 Pt dxx 22 -3.888053 1 Pt dyy 24 -3.888053 1 Pt dzz 3 -3.530658 1 Pt s 1 3.417344 1 Pt s 5 -0.514786 1 Pt s 6 -0.286056 1 Pt s 28 0.152713 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 7 10 9 5 6 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.930 0.930 0.992 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.992 1.000 1.000 0.928 0.928 0.994 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.997 0.997 0.998 0.996 0.996 0.996 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.997 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.996 0.996 0.990 0.986 0.982 0.972 0.965 0.983 0.999 0.998 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.996 0.998 0.998 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.998 0.999 0.999 0.967 0.967 1.000 1.000 0.966 0.968 0.997 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 98 97 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) center of mass -------------- x = 0.00003244 y = 0.02136664 z = 0.02056211 moments of inertia (a.u.) ------------------ 0.020389080353 0.000164745179 0.000158541900 0.000164745179 1229.961356980283 -0.010187035989 0.000158541900 -0.010187035989 1229.962139149498 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000036 -0.000837 -0.000743 0.001616 1 0 1 0 0.024950 -0.718333 -0.616418 1.359701 1 0 0 1 0.024011 -0.691285 -0.593207 1.308503 2 2 0 0 -18.670115 -353.932903 -280.250216 615.513004 2 1 1 0 0.000038 0.000069 0.000007 -0.000038 2 1 0 1 0.000036 0.000066 0.000007 -0.000037 2 0 2 0 -32.670551 -19.126399 -13.583660 0.039508 2 0 1 1 0.000940 -0.019979 -0.017101 0.038021 2 0 0 2 -32.670623 -19.124865 -13.582347 0.036589 Line search: step= 1.00 grad=-9.4D-08 hess=-2.0D-07 energy= -915.433008 mode=accept new step= 1.00 predicted energy= -915.433008 -------- Step 11 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pt 78.0000 0.00001720 0.00936894 0.00901617 2 S 16.0000 -2.32082077 0.01721537 0.01656714 3 S 16.0000 2.32085485 0.01721474 0.01656654 Atomic Mass ----------- Pt 194.964800 S 31.972070 Effective nuclear repulsion energy (a.u.) 598.2953897805 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0035665677 2.4219850887 2.3307881930 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 211.3 Time prior to 1st pass: 211.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4330079045 -1.08D+03 1.62D-06 7.94D-09 212.4 2.73D-06 7.87D-09 d= 0,ls=0.0,diis 2 -915.4330079189 -1.44D-08 9.05D-07 1.24D-08 213.2 1.47D-06 1.48D-08 Total DFT energy = -915.433007918915 One electron energy = -1616.061459670322 Coulomb energy = 602.846826920666 Exchange-Corr. energy = -62.736885529899 Nuclear repulsion energy = 160.518510360640 Numeric. integr. density = 48.999999993813 Total iterative time = 2.1s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914954D+01 MO Center= 1.8D+00, 1.7D-02, 1.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.615663 3 S s 84 0.386713 3 S s 48 -0.221123 2 S s 47 -0.138893 2 S s Vector 2 Occ=1.000000D+00 E=-8.914954D+01 MO Center= -1.8D+00, 1.7D-02, 1.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.615664 2 S s 47 0.386713 2 S s 85 0.221123 3 S s 84 0.138893 3 S s Vector 3 Occ=1.000000D+00 E=-8.228897D+00 MO Center= 2.9D-01, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.441645 3 S s 86 0.391790 3 S s 50 -0.389709 2 S s 49 -0.345722 2 S s 85 -0.240495 3 S s 48 0.212218 2 S s 84 -0.089722 3 S s 47 0.079173 2 S s Vector 4 Occ=1.000000D+00 E=-8.228895D+00 MO Center= -2.9D-01, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.441710 2 S s 49 0.391798 2 S s 87 0.389781 3 S s 86 0.345731 3 S s 48 -0.240496 2 S s 85 -0.212219 3 S s 47 -0.089722 2 S s 84 -0.079173 3 S s Vector 5 Occ=1.000000D+00 E=-6.195913D+00 MO Center= 5.6D-01, 1.7D-02, 1.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.402710 3 S pz 94 0.384185 3 S py 58 0.315349 2 S pz 57 -0.300869 2 S py 92 -0.215662 3 S pz 91 0.205741 3 S py 55 0.168878 2 S pz 54 -0.161124 2 S py 102 -0.033840 3 S pz 101 0.032283 3 S py Vector 6 Occ=1.000000D+00 E=-6.195913D+00 MO Center= 5.9D-01, 1.7D-02, 1.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.404848 3 S py 95 0.386262 3 S pz 57 -0.312572 2 S py 58 -0.298171 2 S pz 91 0.216807 3 S py 92 0.206854 3 S pz 54 -0.167391 2 S py 55 -0.159679 2 S pz 101 0.034019 3 S py 102 0.032457 3 S pz Vector 7 Occ=1.000000D+00 E=-6.195912D+00 MO Center= -5.6D-01, 1.7D-02, 1.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.402684 2 S pz 57 0.384219 2 S py 95 -0.315318 3 S pz 94 0.300910 3 S py 55 -0.215646 2 S pz 54 0.205757 2 S py 92 -0.168859 3 S pz 91 0.161143 3 S py 65 -0.033819 2 S pz 64 0.032268 2 S py Vector 8 Occ=1.000000D+00 E=-6.195912D+00 MO Center= -5.9D-01, 1.7D-02, 1.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.404823 2 S py 58 0.386296 2 S pz 94 0.312541 3 S py 95 0.298213 3 S pz 54 0.216791 2 S py 55 0.206870 2 S pz 91 0.167372 3 S py 92 0.159698 3 S pz 64 0.033998 2 S py 65 0.032443 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182344D+00 MO Center= 4.5D-02, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.504749 3 S px 56 0.495020 2 S px 90 -0.270271 3 S px 53 0.265064 2 S px 100 -0.042911 3 S px 63 0.042096 2 S px Vector 10 Occ=1.000000D+00 E=-6.182336D+00 MO Center= -4.5D-02, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.504857 2 S px 93 0.495131 3 S px 53 0.270262 2 S px 90 0.265054 3 S px 63 0.042286 2 S px 100 0.041459 3 S px Vector 11 Occ=1.000000D+00 E=-4.200945D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032321 1 Pt s 2 -0.902033 1 Pt s 4 0.308760 1 Pt s 1 0.305197 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451007D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489614 1 Pt px 7 0.457789 1 Pt px 13 0.122869 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.430689D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355323 1 Pt py 12 0.341961 1 Pt pz 8 0.331125 1 Pt py 9 0.318674 1 Pt pz 14 0.086137 1 Pt py 15 0.082898 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430683D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355322 1 Pt pz 11 -0.341960 1 Pt py 9 0.331125 1 Pt pz 8 -0.318673 1 Pt py 15 0.086138 1 Pt pz 14 -0.082899 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767749D-01 MO Center= 3.7D-05, 1.6D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509743 2 S s 88 0.509748 3 S s 50 -0.256906 2 S s 87 -0.256909 3 S s 52 0.199998 2 S s 89 0.199999 3 S s 49 -0.156141 2 S s 86 -0.156142 3 S s 3 -0.119805 1 Pt s 25 0.091731 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.614037D-01 MO Center= -3.0D-06, 1.7D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530315 2 S s 88 -0.530310 3 S s 50 -0.265786 2 S s 87 0.265783 3 S s 52 0.198493 2 S s 89 -0.198492 3 S s 49 -0.161686 2 S s 86 0.161685 3 S s 48 0.075077 2 S s 85 -0.075076 3 S s Vector 17 Occ=1.000000D+00 E=-6.365141D-01 MO Center= 2.1D-05, 1.4D-02, 1.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.366786 1 Pt dxx 66 0.308656 2 S px 103 -0.308657 3 S px 25 0.243778 1 Pt dxx 3 -0.223534 1 Pt s 22 -0.197702 1 Pt dyy 24 -0.197703 1 Pt dzz 63 0.153562 2 S px 100 -0.153562 3 S px 51 -0.147432 2 S s Vector 18 Occ=1.000000D+00 E=-6.034741D-01 MO Center= 1.9D-05, 1.3D-02, 1.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.566881 1 Pt dxy 21 0.545635 1 Pt dxz 26 0.295951 1 Pt dxy 27 0.284860 1 Pt dxz 67 -0.220684 2 S py 104 0.220684 3 S py 68 -0.212413 2 S pz 105 0.212414 3 S pz 64 -0.106676 2 S py 101 0.106677 3 S py Vector 19 Occ=1.000000D+00 E=-6.034679D-01 MO Center= 2.2D-05, 1.3D-02, 1.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.566852 1 Pt dxz 20 0.545608 1 Pt dxy 27 -0.295941 1 Pt dxz 26 0.284850 1 Pt dxy 68 0.220724 2 S pz 105 -0.220725 3 S pz 67 -0.212452 2 S py 104 0.212453 3 S py 65 0.106696 2 S pz 102 -0.106696 3 S pz Vector 20 Occ=1.000000D+00 E=-5.576391D-01 MO Center= 9.2D-06, 1.8D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.325716 2 S pz 105 -0.325715 3 S pz 67 0.313459 2 S py 104 0.313458 3 S py 65 -0.157008 2 S pz 102 -0.157007 3 S pz 64 0.151099 2 S py 101 0.151099 3 S py 71 -0.127512 2 S pz 108 -0.127511 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576371D-01 MO Center= 1.7D-05, 1.8D-02, 1.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325737 2 S py 104 0.325737 3 S py 68 0.313479 2 S pz 105 0.313479 3 S pz 64 0.157019 2 S py 101 0.157019 3 S py 65 0.151110 2 S pz 102 0.151110 3 S pz 70 0.127517 2 S py 107 0.127517 3 S py Vector 22 Occ=1.000000D+00 E=-5.411830D-01 MO Center= 2.3D-05, 7.8D-03, 7.5D-03, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.605703 1 Pt dyy 24 -0.605703 1 Pt dzz 28 0.297489 1 Pt dyy 30 -0.297489 1 Pt dzz 34 0.099964 1 Pt dyy 36 -0.099963 1 Pt dzz 23 -0.046470 1 Pt dyz Vector 23 Occ=1.000000D+00 E=-5.371735D-01 MO Center= 1.5D-05, 1.8D-02, 1.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.444554 2 S px 103 0.444554 3 S px 63 0.209320 2 S px 100 0.209320 3 S px 69 0.165477 2 S px 106 0.165477 3 S px 16 -0.157311 1 Pt px 10 0.149675 1 Pt px 56 -0.144575 2 S px 93 -0.144575 3 S px Vector 24 Occ=1.000000D+00 E=-4.933243D-01 MO Center= 1.5D-05, 1.4D-02, 1.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.654813 1 Pt dxz 20 0.631034 1 Pt dxy 27 -0.322459 1 Pt dxz 26 0.310748 1 Pt dxy 68 -0.249343 2 S pz 105 0.249343 3 S pz 67 0.240288 2 S py 104 -0.240288 3 S py 65 -0.122479 2 S pz 102 0.122479 3 S pz Vector 25 Occ=1.000000D+00 E=-4.933225D-01 MO Center= 1.3D-05, 1.2D-02, 1.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.654783 1 Pt dxy 21 0.631005 1 Pt dxz 26 0.322447 1 Pt dxy 27 0.310737 1 Pt dxz 67 0.249297 2 S py 104 -0.249295 3 S py 68 0.240244 2 S pz 105 -0.240242 3 S pz 64 0.122457 2 S py 101 -0.122456 3 S py Vector 26 Occ=1.000000D+00 E=-4.883001D-01 MO Center= 1.7D-05, 9.5D-03, 9.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500326 1 Pt s 19 -0.501541 1 Pt dxx 3 -0.392731 1 Pt s 25 -0.248592 1 Pt dxx 22 0.235308 1 Pt dyy 24 0.235314 1 Pt dzz 2 0.230613 1 Pt s 6 0.200816 1 Pt s 28 0.138520 1 Pt dyy 30 0.138523 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.153194D-01 MO Center= 1.9D-05, 9.0D-03, 8.7D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170581 1 Pt dyz 29 0.599519 1 Pt dyz 35 0.265448 1 Pt dyz 82 0.026692 2 S dyz 119 0.026691 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.243984D-01 MO Center= 1.7D-05, 3.2D-03, 3.1D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.136781 1 Pt s 5 0.700846 1 Pt s 3 -0.355147 1 Pt s 19 0.335951 1 Pt dxx 69 -0.333561 2 S px 106 0.333561 3 S px 66 -0.315111 2 S px 103 0.315111 3 S px 52 -0.239144 2 S s 89 -0.239144 3 S s Vector 29 Occ=0.000000D+00 E=-1.803545D-01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743174 1 Pt pz 17 0.715212 1 Pt py 15 -0.231922 1 Pt pz 14 0.223196 1 Pt py 12 0.198284 1 Pt pz 11 -0.190823 1 Pt py 80 -0.117969 2 S dxz 117 0.117969 3 S dxz 71 0.113531 2 S pz 79 0.113530 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.803478D-01 MO Center= 1.8D-05, 2.1D-02, 2.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.743134 1 Pt py 18 0.715173 1 Pt pz 14 0.231883 1 Pt py 15 0.223158 1 Pt pz 11 -0.198256 1 Pt py 12 -0.190797 1 Pt pz 79 0.117926 2 S dxy 116 -0.117926 3 S dxy 70 -0.113541 2 S py 80 0.113489 2 S dxz Vector 31 Occ=0.000000D+00 E=-1.205797D-01 MO Center= 2.6D-05, 1.0D-02, 9.7D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.499384 2 S s 96 -1.499391 3 S s 16 0.529134 1 Pt px 69 0.309341 2 S px 106 0.309343 3 S px 51 -0.297867 2 S s 88 0.297868 3 S s 52 -0.265291 2 S s 89 0.265292 3 S s 50 0.099466 2 S s Vector 32 Occ=0.000000D+00 E=-1.116792D-01 MO Center= 8.5D-06, 1.5D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.482616 2 S s 96 1.482611 3 S s 31 -0.738240 1 Pt dxx 4 -0.646458 1 Pt s 34 -0.486928 1 Pt dyy 36 -0.486927 1 Pt dzz 69 0.482379 2 S px 106 -0.482378 3 S px 3 0.398666 1 Pt s 6 -0.397914 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.086150D-02 MO Center= 3.5D-05, 7.6D-03, 7.4D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.825840 2 S py 98 0.825844 3 S py 62 0.787456 2 S pz 99 0.787459 3 S pz 17 -0.600297 1 Pt py 18 -0.572397 1 Pt pz 70 -0.202138 2 S py 107 -0.202139 3 S py 71 -0.192742 2 S pz 108 -0.192743 3 S pz Vector 34 Occ=0.000000D+00 E=-7.085866D-02 MO Center= 3.1D-05, 2.1D-02, 2.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.826186 2 S pz 99 -0.826190 3 S pz 61 0.787792 2 S py 98 0.787796 3 S py 18 0.600430 1 Pt pz 17 -0.572526 1 Pt py 71 0.202257 2 S pz 108 0.202258 3 S pz 70 -0.192858 2 S py 107 -0.192859 3 S py Vector 35 Occ=0.000000D+00 E=-6.438698D-02 MO Center= 1.0D-05, 3.6D-02, 3.5D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.425016 1 Pt s 60 -1.387773 2 S px 97 1.387773 3 S px 59 -0.441085 2 S s 96 -0.441085 3 S s 69 0.404126 2 S px 106 -0.404126 3 S px 52 0.319108 2 S s 89 0.319110 3 S s 66 0.152988 2 S px Vector 36 Occ=0.000000D+00 E=-6.235507D-02 MO Center= 1.8D-05, 2.1D-02, 2.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.797539 2 S py 98 -0.797538 3 S py 62 0.757839 2 S pz 99 -0.757838 3 S pz 70 -0.228085 2 S py 107 0.228085 3 S py 71 -0.216731 2 S pz 108 0.216731 3 S pz 67 -0.114892 2 S py 104 0.114892 3 S py Vector 37 Occ=0.000000D+00 E=-6.235340D-02 MO Center= 3.2D-06, 1.7D-02, 1.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.797587 2 S pz 99 0.797583 3 S pz 61 0.757886 2 S py 98 -0.757882 3 S py 71 0.228135 2 S pz 108 -0.228134 3 S pz 70 -0.216780 2 S py 107 0.216779 3 S py 68 0.114900 2 S pz 105 -0.114900 3 S pz Vector 38 Occ=0.000000D+00 E=-5.353218D-02 MO Center= 3.8D-06, 2.6D-02, 2.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983878 2 S s 96 -1.983876 3 S s 16 1.823563 1 Pt px 60 1.740020 2 S px 97 1.740015 3 S px 52 0.225545 2 S s 89 -0.225547 3 S s 78 -0.204558 2 S dxx 115 0.204558 3 S dxx 69 0.190351 2 S px Vector 39 Occ=0.000000D+00 E= 2.367861D-02 MO Center= 1.8D-05, -6.9D-03, -6.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.674621 1 Pt px 59 4.240448 2 S s 96 -4.240451 3 S s 69 1.728159 2 S px 106 1.728158 3 S px 52 1.415368 2 S s 89 -1.415366 3 S s 60 0.670203 2 S px 97 0.670204 3 S px 78 -0.256456 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.094178D-02 MO Center= 1.9D-05, 1.2D-02, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.790818 1 Pt dyy 36 -0.790819 1 Pt dzz 81 0.274611 2 S dyy 83 -0.274611 2 S dzz 118 0.274611 3 S dyy 120 -0.274611 3 S dzz 28 -0.262924 1 Pt dyy 30 0.262924 1 Pt dzz 22 -0.206216 1 Pt dyy 24 0.206216 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.747127D-02 MO Center= 1.9D-05, 1.2D-02, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543396 1 Pt dyz 82 0.575644 2 S dyz 119 0.575645 3 S dyz 29 -0.557446 1 Pt dyz 23 -0.437644 1 Pt dyz 76 0.137091 2 S dyz 113 0.137092 3 S dyz 34 0.030037 1 Pt dyy 36 -0.029167 1 Pt dzz Vector 42 Occ=0.000000D+00 E= 4.692397D-02 MO Center= 1.6D-05, -1.1D-03, -1.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.418864 1 Pt s 59 -5.953463 2 S s 96 -5.953451 3 S s 4 -3.387089 1 Pt s 60 -3.189800 2 S px 97 3.189798 3 S px 34 -3.049767 1 Pt dyy 36 -3.049776 1 Pt dzz 31 -2.702526 1 Pt dxx 25 -1.722449 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.884852D-02 MO Center= 1.8D-05, 1.3D-02, 1.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347040 1 Pt dxz 32 1.296411 1 Pt dxy 71 -0.477961 2 S pz 108 0.477962 3 S pz 70 0.459997 2 S py 107 -0.459997 3 S py 27 0.397063 1 Pt dxz 80 0.392444 2 S dxz 117 0.392444 3 S dxz 26 -0.382139 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.886667D-02 MO Center= 1.9D-05, 2.2D-02, 2.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.346976 1 Pt dxy 33 1.296349 1 Pt dxz 70 0.477823 2 S py 107 -0.477823 3 S py 71 0.459863 2 S pz 108 -0.459863 3 S pz 26 -0.396969 1 Pt dxy 79 -0.392355 2 S dxy 116 -0.392356 3 S dxy 27 -0.382049 1 Pt dxz Vector 45 Occ=0.000000D+00 E= 1.137235D-01 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.543484 2 S dyy 83 -0.543484 2 S dzz 118 -0.543484 3 S dyy 120 0.543484 3 S dzz 75 0.124858 2 S dyy 77 -0.124859 2 S dzz 112 -0.124859 3 S dyy 114 0.124859 3 S dzz 40 -0.064535 1 Pt fxyy 42 0.064535 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.137905D-01 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.087041 2 S dyz 119 -1.087041 3 S dyz 76 0.249750 2 S dyz 113 -0.249750 3 S dyz 41 -0.124804 1 Pt fxyz Vector 47 Occ=0.000000D+00 E= 1.141938D-01 MO Center= 2.5D-05, 1.7D-02, 1.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.387525 1 Pt s 52 -3.283284 2 S s 89 -3.283288 3 S s 69 -2.621060 2 S px 106 2.621064 3 S px 60 1.992497 2 S px 97 -1.992507 3 S px 6 -1.533723 1 Pt s 4 -1.458634 1 Pt s 31 1.436063 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271406D-01 MO Center= 8.5D-06, 1.5D-02, 1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.680629 2 S s 96 -2.680627 3 S s 16 2.428292 1 Pt px 60 2.328089 2 S px 97 2.328082 3 S px 69 -1.162709 2 S px 106 -1.162698 3 S px 52 -0.816673 2 S s 89 0.816661 3 S s 13 -0.775650 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.315090D-01 MO Center= 2.2D-05, 1.7D-02, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.262808 2 S pz 108 -1.262811 3 S pz 70 1.229332 2 S py 107 1.229335 3 S py 62 0.861396 2 S pz 99 0.861399 3 S pz 61 -0.838563 2 S py 98 -0.838566 3 S py 68 0.421593 2 S pz 105 0.421594 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315098D-01 MO Center= 2.2D-05, 3.3D-02, 3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.262553 2 S py 107 1.262557 3 S py 71 1.229090 2 S pz 108 1.229094 3 S pz 61 -0.861370 2 S py 98 -0.861373 3 S py 62 -0.838538 2 S pz 99 -0.838541 3 S pz 67 -0.421489 2 S py 104 -0.421490 3 S py Vector 51 Occ=0.000000D+00 E= 1.572237D-01 MO Center= 1.2D-05, 1.7D-02, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.452885 2 S pz 108 1.452882 3 S pz 70 1.408184 2 S py 107 -1.408181 3 S py 62 1.146976 2 S pz 99 -1.146974 3 S pz 61 -1.111686 2 S py 98 1.111684 3 S py 68 0.457660 2 S pz 105 -0.457659 3 S pz Vector 52 Occ=0.000000D+00 E= 1.572269D-01 MO Center= 7.3D-06, 2.2D-02, 2.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.452818 2 S py 107 -1.452812 3 S py 71 1.408120 2 S pz 108 -1.408115 3 S pz 61 -1.146888 2 S py 98 1.146887 3 S py 62 -1.111603 2 S pz 99 1.111602 3 S pz 67 -0.457634 2 S py 104 0.457632 3 S py Vector 53 Occ=0.000000D+00 E= 1.655224D-01 MO Center= 4.8D-05, 2.6D-02, 2.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.722387 1 Pt s 4 -4.119848 1 Pt s 31 -3.350971 1 Pt dxx 28 -1.970364 1 Pt dyy 30 -1.970309 1 Pt dzz 34 -1.940536 1 Pt dyy 36 -1.940710 1 Pt dzz 25 -1.793840 1 Pt dxx 69 1.769983 2 S px 106 -1.770007 3 S px Vector 54 Occ=0.000000D+00 E= 1.695175D-01 MO Center= 1.7D-05, -6.3D-03, -6.1D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.772612 1 Pt pz 17 0.743533 1 Pt py 80 0.685426 2 S dxz 117 -0.685426 3 S dxz 79 -0.659629 2 S dxy 116 0.659629 3 S dxy 15 0.463378 1 Pt pz 14 -0.445938 1 Pt py 71 0.390345 2 S pz 108 0.390344 3 S pz Vector 55 Occ=0.000000D+00 E= 1.695765D-01 MO Center= 3.5D-06, -8.1D-03, -7.8D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.784900 1 Pt s 17 0.767384 1 Pt py 18 0.738502 1 Pt pz 79 -0.681756 2 S dxy 116 0.681757 3 S dxy 80 -0.656097 2 S dxz 117 0.656098 3 S dxz 4 -0.491254 1 Pt s 14 -0.460500 1 Pt py 15 -0.443168 1 Pt pz Vector 56 Occ=0.000000D+00 E= 1.756951D-01 MO Center= 1.5D-05, 3.7D-02, 3.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.650784 1 Pt dyy 36 -0.650785 1 Pt dzz 81 -0.475217 2 S dyy 83 0.475218 2 S dzz 118 -0.475216 3 S dyy 120 0.475217 3 S dzz 28 -0.180112 1 Pt dyy 30 0.180111 1 Pt dzz 22 -0.126080 1 Pt dyy 24 0.126080 1 Pt dzz Vector 57 Occ=0.000000D+00 E= 1.784409D-01 MO Center= 1.4D-05, 3.0D-02, 2.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.351984 1 Pt dyz 82 -0.935957 2 S dyz 119 -0.935956 3 S dyz 29 -0.400230 1 Pt dyz 23 -0.273109 1 Pt dyz 76 -0.221415 2 S dyz 113 -0.221415 3 S dyz 17 0.039758 1 Pt py 18 0.038262 1 Pt pz 79 -0.037009 2 S dxy Vector 58 Occ=0.000000D+00 E= 1.828303D-01 MO Center= 5.2D-06, 2.4D-02, 2.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.502825 1 Pt px 59 1.997643 2 S s 96 -1.997635 3 S s 69 1.953166 2 S px 106 1.953157 3 S px 52 -0.880082 2 S s 89 0.880076 3 S s 78 0.558537 2 S dxx 115 -0.558534 3 S dxx 66 -0.531837 2 S px Vector 59 Occ=0.000000D+00 E= 3.477766D-01 MO Center= 5.5D-05, -8.1D-03, -7.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.999661 1 Pt px 52 7.782049 2 S s 89 -7.782251 3 S s 59 3.625705 2 S s 96 -3.625414 3 S s 69 2.822296 2 S px 106 2.822353 3 S px 51 -2.090326 2 S s 88 2.090390 3 S s 81 -1.313390 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.497638D-01 MO Center= -2.0D-05, 2.3D-03, 2.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.935575 1 Pt s 5 9.237604 1 Pt s 4 -8.224072 1 Pt s 34 -6.299507 1 Pt dyy 36 -6.299509 1 Pt dzz 59 -5.467152 2 S s 96 -5.467360 3 S s 31 -5.085814 1 Pt dxx 25 -3.943014 1 Pt dxx 52 3.719386 2 S s Vector 61 Occ=0.000000D+00 E= 3.763138D-01 MO Center= 1.6D-05, 1.1D-02, 1.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.019781 1 Pt pz 14 1.944457 1 Pt py 12 0.843048 1 Pt pz 11 -0.811608 1 Pt py 18 0.733494 1 Pt pz 17 -0.706140 1 Pt py 62 -0.473475 2 S pz 99 -0.473474 3 S pz 39 0.460999 1 Pt fxxz 61 0.455817 2 S py Vector 62 Occ=0.000000D+00 E= 3.763386D-01 MO Center= 1.4D-05, -3.0D-04, -2.9D-04, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.017524 1 Pt py 15 1.942285 1 Pt pz 6 -1.034844 1 Pt s 11 -0.842098 1 Pt py 12 -0.810694 1 Pt pz 17 -0.733397 1 Pt py 18 -0.706046 1 Pt pz 5 -0.526822 1 Pt s 61 0.472372 2 S py 98 0.472369 3 S py Vector 63 Occ=0.000000D+00 E= 4.015064D-01 MO Center= 1.7D-05, 1.2D-02, 1.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.153510 1 Pt dxz 32 2.072642 1 Pt dxy 71 -0.946678 2 S pz 108 0.946678 3 S pz 70 0.911128 2 S py 107 -0.911129 3 S py 80 -0.813061 2 S dxz 117 -0.813062 3 S dxz 79 0.782530 2 S dxy 116 0.782530 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.015604D-01 MO Center= 1.8D-05, 2.6D-02, 2.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.153689 1 Pt dxy 33 2.072814 1 Pt dxz 70 0.945991 2 S py 107 -0.945991 3 S py 71 0.910467 2 S pz 108 -0.910468 3 S pz 79 0.812740 2 S dxy 116 0.812740 3 S dxy 80 0.782220 2 S dxz 117 0.782220 3 S dxz Vector 65 Occ=0.000000D+00 E= 4.201915D-01 MO Center= 1.7D-05, 2.2D-02, 2.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.959675 1 Pt s 4 -3.782743 1 Pt s 6 3.052179 1 Pt s 31 -2.963372 1 Pt dxx 28 -1.716978 1 Pt dyy 30 -1.716977 1 Pt dzz 34 -1.452245 1 Pt dyy 36 -1.452248 1 Pt dzz 25 -1.272694 1 Pt dxx 69 -0.816245 2 S px Vector 66 Occ=0.000000D+00 E= 5.448989D-01 MO Center= 1.7D-05, 8.1D-03, 7.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.954916 2 S s 89 -8.954914 3 S s 31 8.654000 1 Pt dxx 6 -3.803091 1 Pt s 69 -3.262836 2 S px 106 3.262834 3 S px 5 3.034553 1 Pt s 60 1.634961 2 S px 97 -1.634960 3 S px 51 1.589636 2 S s Vector 67 Occ=0.000000D+00 E= 7.122232D-01 MO Center= 1.8D-05, 1.1D-02, 1.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.543736 1 Pt px 52 3.075962 2 S s 89 -3.075965 3 S s 69 1.580538 2 S px 106 1.580539 3 S px 10 -1.348645 1 Pt px 16 1.159218 1 Pt px 51 -1.042436 2 S s 88 1.042436 3 S s 37 -0.833051 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.241486D-01 MO Center= 1.7D-05, 9.2D-03, 8.8D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.845251 1 Pt s 4 -23.262209 1 Pt s 6 14.530653 1 Pt s 25 -12.281723 1 Pt dxx 28 -11.906326 1 Pt dyy 30 -11.906326 1 Pt dzz 31 -9.329033 1 Pt dxx 34 -8.285697 1 Pt dyy 36 -8.285697 1 Pt dzz 3 4.516148 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107426D+00 MO Center= 1.8D-05, 9.4D-03, 9.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442932 1 Pt dyy 30 -1.442930 1 Pt dzz 22 -0.948824 1 Pt dyy 24 0.948824 1 Pt dzz 34 -0.689774 1 Pt dyy 36 0.689775 1 Pt dzz 29 -0.110704 1 Pt dyz 23 0.072796 1 Pt dyz 35 0.052921 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.127039D+00 MO Center= 1.7D-05, 9.4D-03, 9.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873708 1 Pt dyz 23 -1.914748 1 Pt dyz 35 -1.364478 1 Pt dyz 28 0.055349 1 Pt dyy 30 -0.054889 1 Pt dzz 22 -0.036757 1 Pt dyy 24 0.036695 1 Pt dzz 82 0.034379 2 S dyz 119 0.034379 3 S dyz 36 0.026349 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.130348D+00 MO Center= 2.0D-05, 7.0D-03, 6.7D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.999153 2 S s 89 -5.999165 3 S s 16 3.723001 1 Pt px 81 -1.897210 2 S dyy 83 -1.897210 2 S dzz 118 1.897214 3 S dyy 120 1.897214 3 S dzz 78 -1.737463 2 S dxx 115 1.737466 3 S dxx 69 1.299844 2 S px Vector 72 Occ=0.000000D+00 E= 1.144002D+00 MO Center= 1.7D-05, 1.2D-02, 1.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.124052 1 Pt dxz 26 2.044200 1 Pt dxy 21 1.333385 1 Pt dxz 33 1.312212 1 Pt dxz 20 -1.283258 1 Pt dxy 32 -1.262880 1 Pt dxy 68 0.254231 2 S pz 105 -0.254231 3 S pz 67 -0.244673 2 S py 104 0.244673 3 S py Vector 73 Occ=0.000000D+00 E= 1.144041D+00 MO Center= 1.4D-05, 2.0D-02, 1.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.121712 1 Pt dxy 27 2.041948 1 Pt dxz 20 -1.331745 1 Pt dxy 32 -1.311483 1 Pt dxy 21 -1.281679 1 Pt dxz 33 -1.262179 1 Pt dxz 52 -0.276426 2 S s 89 0.276261 3 S s 67 -0.254118 2 S py 104 0.254116 3 S py Vector 74 Occ=0.000000D+00 E= 1.165376D+00 MO Center= 1.6D-05, 1.9D-02, 1.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.525828 1 Pt fxxy 39 1.467766 1 Pt fxxz 43 -0.407963 1 Pt fyyy 46 -0.406233 1 Pt fzzz 67 0.404215 2 S py 104 0.404216 3 S py 64 -0.387158 2 S py 68 0.388834 2 S pz 101 -0.387159 3 S py 105 0.388835 3 S pz Vector 75 Occ=0.000000D+00 E= 1.165386D+00 MO Center= 1.7D-05, 1.2D-02, 1.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.526155 1 Pt fxxz 38 1.468081 1 Pt fxxy 43 -0.406379 1 Pt fyyy 46 0.408109 1 Pt fzzz 68 -0.404370 2 S pz 105 -0.404371 3 S pz 65 0.387322 2 S pz 67 0.388983 2 S py 102 0.387322 3 S pz 104 0.388983 3 S py Vector 76 Occ=0.000000D+00 E= 1.173635D+00 MO Center= 1.8D-05, 7.0D-03, 6.8D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.926060 1 Pt fxyy 42 -1.926061 1 Pt fxzz 41 -0.147771 1 Pt fxyz 75 0.058673 2 S dyy 77 -0.058673 2 S dzz 112 -0.058674 3 S dyy 114 0.058674 3 S dzz 27 0.025152 1 Pt dxz Vector 77 Occ=0.000000D+00 E= 1.192320D+00 MO Center= 1.7D-05, 7.8D-03, 7.5D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.851401 1 Pt fxyz 76 0.120416 2 S dyz 113 -0.120416 3 S dyz 40 0.073785 1 Pt fxyy 42 -0.073959 1 Pt fxzz Vector 78 Occ=0.000000D+00 E= 1.207485D+00 MO Center= 2.4D-05, 1.4D-02, 1.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.775314 1 Pt fyyz 45 1.585374 1 Pt fyzz 5 0.790075 1 Pt s 6 0.755981 1 Pt s 4 -0.558643 1 Pt s 46 -0.549863 1 Pt fzzz 43 -0.484947 1 Pt fyyy 52 0.438590 2 S s 89 0.439120 3 S s 25 -0.308076 1 Pt dxx Vector 79 Occ=0.000000D+00 E= 1.207493D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778881 1 Pt fyzz 44 -1.588632 1 Pt fyyz 43 -0.550365 1 Pt fyyy 46 0.485319 1 Pt fzzz 39 0.257785 1 Pt fxxz 38 -0.248283 1 Pt fxxy 68 0.080633 2 S pz 105 0.080633 3 S pz 67 -0.077661 2 S py 104 -0.077661 3 S py Vector 80 Occ=0.000000D+00 E= 1.210049D+00 MO Center= 1.3D-05, -5.0D-04, -4.8D-04, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.547135 1 Pt s 6 12.130413 1 Pt s 4 -8.857607 1 Pt s 52 6.889090 2 S s 89 6.889072 3 S s 25 -4.944461 1 Pt dxx 34 -4.392623 1 Pt dyy 36 -4.392628 1 Pt dzz 31 -4.347692 1 Pt dxx 28 -3.907122 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320340D+00 MO Center= 1.6D-05, 1.7D-02, 1.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712268 2 S s 89 -5.712264 3 S s 16 2.006613 1 Pt px 78 -1.911333 2 S dxx 115 1.911331 3 S dxx 81 -1.898382 2 S dyy 83 -1.898382 2 S dzz 118 1.898380 3 S dyy 120 1.898380 3 S dzz 50 -0.772255 2 S s Vector 82 Occ=0.000000D+00 E= 1.416013D+00 MO Center= 2.5D-05, 1.7D-02, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993090 2 S pz 105 0.993093 3 S pz 67 0.956282 2 S py 104 -0.956286 3 S py 65 0.880940 2 S pz 102 -0.880942 3 S pz 64 -0.848289 2 S py 101 0.848292 3 S py 71 0.841959 2 S pz 108 -0.841961 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416020D+00 MO Center= 2.4D-05, 1.6D-02, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993066 2 S py 104 -0.993069 3 S py 68 0.956260 2 S pz 105 -0.956263 3 S pz 64 -0.880915 2 S py 101 0.880918 3 S py 65 -0.848266 2 S pz 102 0.848269 3 S pz 70 -0.841931 2 S py 107 0.841933 3 S py Vector 84 Occ=0.000000D+00 E= 1.436170D+00 MO Center= 9.1D-06, 1.7D-02, 1.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.924034 2 S py 104 -0.924030 3 S py 68 -0.889669 2 S pz 105 -0.889665 3 S pz 38 0.846721 1 Pt fxxy 39 0.815232 1 Pt fxxz 64 0.818109 2 S py 101 0.818105 3 S py 65 0.787684 2 S pz 102 0.787680 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436178D+00 MO Center= 9.4D-06, 1.6D-02, 1.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924007 2 S pz 105 0.924003 3 S pz 67 -0.889643 2 S py 104 -0.889640 3 S py 39 -0.846814 1 Pt fxxz 38 0.815321 1 Pt fxxy 65 -0.818085 2 S pz 102 -0.818081 3 S pz 64 0.787661 2 S py 101 0.787657 3 S py Vector 86 Occ=0.000000D+00 E= 1.530096D+00 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.590243 1 Pt s 4 -11.436343 1 Pt s 31 -8.110928 1 Pt dxx 6 7.893914 1 Pt s 52 6.845510 2 S s 89 6.845507 3 S s 28 -6.396930 1 Pt dyy 30 -6.396930 1 Pt dzz 25 -3.896247 1 Pt dxx 34 -3.645000 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.724979D+00 MO Center= 1.6D-05, 1.5D-02, 1.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.004060 2 S s 89 -3.004063 3 S s 16 1.468986 1 Pt px 69 1.415600 2 S px 106 1.415600 3 S px 66 -1.278356 2 S px 103 -1.278355 3 S px 81 -1.024172 2 S dyy 83 -1.024174 2 S dzz 118 1.024173 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807384D+00 MO Center= 1.8D-05, 1.6D-02, 1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.590392 1 Pt s 4 -5.440768 1 Pt s 28 -3.683118 1 Pt dyy 30 -3.683120 1 Pt dzz 6 3.024611 1 Pt s 34 -1.894315 1 Pt dyy 36 -1.894315 1 Pt dzz 31 -1.802388 1 Pt dxx 25 -1.686522 1 Pt dxx 52 1.526914 2 S s Vector 89 Occ=0.000000D+00 E= 1.817056D+00 MO Center= 4.1D-05, 1.7D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674486 2 S dyy 77 -0.674486 2 S dzz 112 -0.674493 3 S dyy 114 0.674493 3 S dzz 81 -0.423424 2 S dyy 83 0.423424 2 S dzz 118 0.423428 3 S dyy 120 -0.423428 3 S dzz 40 -0.193488 1 Pt fxyy 42 0.193488 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817165D+00 MO Center= 4.1D-05, 1.7D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.348696 2 S dyz 113 -1.348710 3 S dyz 82 -0.846795 2 S dyz 119 0.846804 3 S dyz 41 -0.396524 1 Pt fxyz 75 0.025839 2 S dyy 77 -0.025882 2 S dzz 112 -0.025839 3 S dyy 114 0.025883 3 S dzz Vector 91 Occ=0.000000D+00 E= 1.829717D+00 MO Center= -6.9D-06, 1.7D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677487 2 S dyy 77 -0.677487 2 S dzz 112 0.677480 3 S dyy 114 -0.677480 3 S dzz 81 -0.436376 2 S dyy 83 0.436380 2 S dzz 118 -0.436372 3 S dyy 120 0.436376 3 S dzz 34 0.121549 1 Pt dyy 36 -0.121536 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829721D+00 MO Center= -7.1D-06, 1.7D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354965 2 S dyz 113 1.354951 3 S dyz 82 -0.872775 2 S dyz 119 -0.872766 3 S dyz 35 0.243695 1 Pt dyz 29 -0.120233 1 Pt dyz 23 0.040362 1 Pt dyz 75 0.025743 2 S dyy 77 -0.025734 2 S dzz 112 0.025743 3 S dyy Vector 93 Occ=0.000000D+00 E= 1.933464D+00 MO Center= 1.9D-05, 1.7D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941830 2 S dxz 111 0.941831 3 S dxz 73 0.906369 2 S dxy 110 -0.906369 3 S dxy 39 -0.781993 1 Pt fxxz 38 0.752550 1 Pt fxxy 80 0.675388 2 S dxz 117 -0.675389 3 S dxz 79 -0.649958 2 S dxy 116 0.649959 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.933502D+00 MO Center= 1.9D-05, 1.6D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.941741 2 S dxy 110 -0.941742 3 S dxy 74 0.906283 2 S dxz 111 -0.906284 3 S dxz 38 0.781780 1 Pt fxxy 39 0.752344 1 Pt fxxz 79 -0.675382 2 S dxy 116 0.675383 3 S dxy 80 -0.649953 2 S dxz 117 0.649954 3 S dxz Vector 95 Occ=0.000000D+00 E= 1.998475D+00 MO Center= 1.5D-05, 1.7D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990992 2 S dxz 111 -0.990991 3 S dxz 73 0.953767 2 S dxy 110 0.953767 3 S dxy 80 0.828945 2 S dxz 117 0.828944 3 S dxz 79 -0.797807 2 S dxy 116 -0.797806 3 S dxy 33 0.628093 1 Pt dxz 32 -0.604500 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998483D+00 MO Center= 1.5D-05, 1.7D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990964 2 S dxy 110 0.990963 3 S dxy 74 0.953740 2 S dxz 111 0.953739 3 S dxz 79 -0.828931 2 S dxy 116 -0.828931 3 S dxy 80 -0.797794 2 S dxz 117 -0.797793 3 S dxz 32 -0.628240 1 Pt dxy 33 -0.604641 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190416D+00 MO Center= 1.7D-05, 9.6D-03, 9.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.252994 1 Pt pz 14 3.176342 1 Pt py 44 1.971709 1 Pt fyyz 46 1.956924 1 Pt fzzz 45 -1.927048 1 Pt fyzz 43 -1.910212 1 Pt fyyy 39 1.759341 1 Pt fxxz 38 -1.717887 1 Pt fxxy 12 0.658940 1 Pt pz 11 -0.643413 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190418D+00 MO Center= 1.9D-05, 8.6D-03, 8.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.252810 1 Pt py 15 3.176168 1 Pt pz 45 -1.971575 1 Pt fyzz 43 -1.956804 1 Pt fyyy 44 -1.926918 1 Pt fyyz 46 -1.910099 1 Pt fzzz 38 -1.759380 1 Pt fxxy 39 -1.717924 1 Pt fxxz 11 -0.658896 1 Pt py 12 -0.643371 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203871D+00 MO Center= 1.7D-05, 1.6D-02, 1.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926819 1 Pt px 13 1.417325 1 Pt px 52 1.327540 2 S s 89 -1.327542 3 S s 59 1.050541 2 S s 96 -1.050540 3 S s 51 -0.801189 2 S s 78 0.797535 2 S dxx 88 0.801191 3 S s 115 -0.797536 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352459D+00 MO Center= 1.6D-05, 1.3D-02, 1.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.524232 1 Pt s 4 -4.557342 1 Pt s 28 -3.368641 1 Pt dyy 30 -3.368643 1 Pt dzz 52 -2.483789 2 S s 89 -2.483789 3 S s 6 1.731743 1 Pt s 66 -1.727643 2 S px 103 1.727644 3 S px 34 -1.487906 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506744D+00 MO Center= 1.7D-05, 9.9D-03, 9.5D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.130154 1 Pt px 40 -3.985821 1 Pt fxyy 42 -3.985824 1 Pt fxzz 37 -2.959951 1 Pt fxxx 10 -1.799513 1 Pt px 16 -0.815842 1 Pt px 66 0.661482 2 S px 103 0.661483 3 S px 78 0.647353 2 S dxx 115 -0.647353 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547611D+00 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.881409 1 Pt s 25 -6.322482 1 Pt dxx 28 -5.563647 1 Pt dyy 30 -5.563646 1 Pt dzz 3 -4.509658 1 Pt s 31 -3.308480 1 Pt dxx 6 2.208939 1 Pt s 34 -2.177594 1 Pt dyy 36 -2.177594 1 Pt dzz 52 1.204129 2 S s Vector 103 Occ=0.000000D+00 E= 3.569742D+00 MO Center= 3.9D-05, 1.7D-02, 1.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.030978 1 Pt s 6 5.964352 1 Pt s 51 5.529894 2 S s 88 5.529945 3 S s 52 5.319200 2 S s 89 5.319254 3 S s 4 -4.496371 1 Pt s 28 -2.748981 1 Pt dyy 30 -2.748981 1 Pt dzz 31 -2.625425 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585613D+00 MO Center= -4.5D-06, 1.7D-02, 1.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.764451 2 S s 89 -5.764402 3 S s 51 5.409500 2 S s 88 -5.409448 3 S s 81 -2.603991 2 S dyy 83 -2.603990 2 S dzz 118 2.603968 3 S dyy 120 2.603967 3 S dzz 78 -2.492354 2 S dxx 115 2.492330 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196136D+01 MO Center= 3.5D-05, 1.7D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646977 2 S s 88 3.647005 3 S s 5 2.670260 1 Pt s 6 2.475149 1 Pt s 52 2.411204 2 S s 89 2.411224 3 S s 49 -2.251707 2 S s 86 -2.251724 3 S s 4 -1.861048 1 Pt s 72 -1.687922 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197911D+01 MO Center= -5.4D-07, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627266 2 S s 88 -3.627238 3 S s 52 2.584285 2 S s 89 -2.584267 3 S s 49 -2.252785 2 S s 86 2.252768 3 S s 72 -1.708317 2 S dxx 109 1.708304 3 S dxx 75 -1.698953 2 S dyy 77 -1.698953 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314686D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.032892 1 Pt s 3 -13.985607 1 Pt s 19 -11.333208 1 Pt dxx 22 -11.375541 1 Pt dyy 24 -11.375541 1 Pt dzz 2 -6.332350 1 Pt s 1 2.405058 1 Pt s 5 1.783578 1 Pt s 25 -0.840499 1 Pt dxx 6 -0.809972 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698264D+01 MO Center= 5.3D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700909 2 S pz 95 -0.700920 3 S pz 57 0.673592 2 S py 94 0.673602 3 S py 55 0.617582 2 S pz 92 0.617591 3 S pz 54 -0.593512 2 S py 91 -0.593521 3 S py 65 0.479314 2 S pz 102 0.479321 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698264D+01 MO Center= 5.4D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700894 2 S py 94 0.700905 3 S py 58 0.673577 2 S pz 95 0.673588 3 S pz 54 -0.617568 2 S py 91 -0.617578 3 S py 55 -0.593499 2 S pz 92 -0.593509 3 S pz 64 -0.479304 2 S py 101 -0.479311 3 S py Vector 110 Occ=0.000000D+00 E= 1.699203D+01 MO Center= -1.9D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701175 2 S pz 95 0.701164 3 S pz 57 0.674429 2 S py 94 -0.674419 3 S py 55 0.617400 2 S pz 92 -0.617391 3 S pz 54 -0.593850 2 S py 91 0.593841 3 S py 65 0.481430 2 S pz 102 -0.481422 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699203D+01 MO Center= -2.0D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701170 2 S py 94 -0.701159 3 S py 58 0.674425 2 S pz 95 -0.674414 3 S pz 54 -0.617396 2 S py 91 0.617386 3 S py 55 -0.593846 2 S pz 92 0.593837 3 S pz 64 -0.481427 2 S py 101 0.481419 3 S py Vector 112 Occ=0.000000D+00 E= 1.714305D+01 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984372 2 S px 93 0.984373 3 S px 53 -0.857933 2 S px 90 -0.857933 3 S px 63 -0.721212 2 S px 100 -0.721212 3 S px 66 0.504421 2 S px 103 0.504421 3 S px 13 0.395165 1 Pt px 69 -0.274961 2 S px Vector 113 Occ=0.000000D+00 E= 1.735518D+01 MO Center= 1.6D-05, 1.7D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001747 2 S px 93 1.001746 3 S px 31 0.915116 1 Pt dxx 52 -0.878091 2 S s 89 -0.878092 3 S s 53 0.859872 2 S px 90 -0.859871 3 S px 63 0.806210 2 S px 100 -0.806210 3 S px 66 -0.771485 2 S px Vector 114 Occ=0.000000D+00 E= 4.932315D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100318 1 Pt pz 11 2.985200 1 Pt py 9 2.351172 1 Pt pz 8 -2.263870 1 Pt py 44 2.014470 1 Pt fyyz 46 2.014478 1 Pt fzzz 39 2.000865 1 Pt fxxz 43 -1.939679 1 Pt fyyy 45 -1.939671 1 Pt fyzz 38 -1.926571 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932322D+01 MO Center= 1.7D-05, 9.4D-03, 9.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100308 1 Pt py 12 2.985191 1 Pt pz 8 -2.351172 1 Pt py 9 -2.263871 1 Pt pz 43 -2.014497 1 Pt fyyy 45 -2.014489 1 Pt fyzz 38 -2.000874 1 Pt fxxy 44 -1.939689 1 Pt fyyz 46 -1.939698 1 Pt fzzz 39 -1.926580 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027077D+01 MO Center= 1.7D-05, 9.3D-03, 9.0D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121209 1 Pt px 13 3.337966 1 Pt px 7 -3.274284 1 Pt px 40 -3.156723 1 Pt fxyy 42 -3.156724 1 Pt fxzz 37 -3.048914 1 Pt fxxx 16 -0.443214 1 Pt px 59 -0.345194 2 S s 96 0.345194 3 S s 52 0.236626 2 S s Vector 117 Occ=0.000000D+00 E= 7.954152D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390859 1 Pt s 2 -9.888141 1 Pt s 19 -9.581373 1 Pt dxx 22 -9.593669 1 Pt dyy 24 -9.593669 1 Pt dzz 3 -9.030081 1 Pt s 1 4.699742 1 Pt s 5 -1.058520 1 Pt s 6 -0.705676 1 Pt s 31 0.329868 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942238D+02 MO Center= 3.7D-05, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378221 2 S s 85 1.378233 3 S s 49 -1.226922 2 S s 86 -1.226933 3 S s 47 -1.098517 2 S s 84 -1.098526 3 S s 51 0.832389 2 S s 88 0.832396 3 S s 5 0.612528 1 Pt s 50 0.610475 2 S s Vector 119 Occ=0.000000D+00 E= 1.942410D+02 MO Center= -2.8D-06, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378386 2 S s 85 -1.378374 3 S s 49 -1.227782 2 S s 86 1.227772 3 S s 47 -1.098559 2 S s 84 1.098549 3 S s 51 0.827512 2 S s 88 -0.827505 3 S s 50 0.607842 2 S s 87 -0.607837 3 S s Vector 120 Occ=0.000000D+00 E= 2.981048D+02 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.693026 1 Pt s 2 -4.558474 1 Pt s 19 -3.884722 1 Pt dxx 22 -3.888937 1 Pt dyy 24 -3.888937 1 Pt dzz 3 -3.531489 1 Pt s 1 3.417784 1 Pt s 5 -0.514889 1 Pt s 6 -0.286114 1 Pt s 28 0.152744 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913774D+01 MO Center= 1.8D+00, 1.7D-02, 1.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.616053 3 S s 84 0.387017 3 S s 48 -0.220011 2 S s 47 -0.138216 2 S s Vector 2 Occ=1.000000D+00 E=-8.913774D+01 MO Center= -1.8D+00, 1.7D-02, 1.7D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.616053 2 S s 47 0.387017 2 S s 85 0.220011 3 S s 84 0.138216 3 S s Vector 3 Occ=1.000000D+00 E=-8.218221D+00 MO Center= 2.3D-01, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.438296 3 S s 50 -0.396649 2 S s 86 0.386259 3 S s 49 -0.349562 2 S s 85 -0.237664 3 S s 48 0.215084 2 S s 84 -0.088678 3 S s 47 0.080253 2 S s Vector 4 Occ=1.000000D+00 E=-8.218219D+00 MO Center= -2.3D-01, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.438366 2 S s 87 0.396726 3 S s 49 0.386268 2 S s 86 0.349571 3 S s 48 -0.237665 2 S s 85 -0.215086 3 S s 47 -0.088678 2 S s 84 -0.080253 3 S s Vector 5 Occ=1.000000D+00 E=-6.175697D+00 MO Center= 4.2D-02, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.504721 3 S px 56 0.495584 2 S px 90 -0.269903 3 S px 53 0.265018 2 S px 100 -0.042855 3 S px 63 0.042091 2 S px Vector 6 Occ=1.000000D+00 E=-6.175689D+00 MO Center= -4.2D-02, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.504835 2 S px 93 0.495700 3 S px 53 0.269893 2 S px 90 0.265008 3 S px 63 0.042199 2 S px 100 0.041423 3 S px Vector 7 Occ=1.000000D+00 E=-6.174182D+00 MO Center= 5.1D-01, 1.7D-02, 1.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.395730 3 S py 95 0.386418 3 S pz 57 -0.316251 2 S py 58 -0.308900 2 S pz 91 0.211015 3 S py 92 0.206050 3 S pz 54 -0.168635 2 S py 55 -0.164715 2 S pz 101 0.032964 3 S py 102 0.032189 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174182D+00 MO Center= 4.6D-01, 1.7D-02, 1.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.392137 3 S pz 94 0.383014 3 S py 58 0.320710 2 S pz 57 -0.313124 2 S py 92 -0.209099 3 S pz 91 0.204235 3 S py 55 0.171013 2 S pz 54 -0.166968 2 S py 102 -0.032665 3 S pz 101 0.031905 3 S py Vector 9 Occ=1.000000D+00 E=-6.174181D+00 MO Center= -5.1D-01, 1.7D-02, 1.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.395673 2 S py 58 0.386486 2 S pz 94 0.316189 3 S py 95 0.308974 3 S pz 54 0.210982 2 S py 55 0.206083 2 S pz 91 0.168599 3 S py 92 0.164751 3 S pz 64 0.032938 2 S py 65 0.032173 2 S pz Vector 10 Occ=1.000000D+00 E=-6.174181D+00 MO Center= -4.6D-01, 1.7D-02, 1.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.392079 2 S pz 57 0.383082 2 S py 95 -0.320648 3 S pz 94 0.313197 3 S py 55 -0.209066 2 S pz 54 0.204268 2 S py 92 -0.170977 3 S pz 91 0.167004 3 S py 65 -0.032638 2 S pz 64 0.031889 2 S py Vector 11 Occ=1.000000D+00 E=-4.217637D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031014 1 Pt s 2 -0.899750 1 Pt s 1 0.304430 1 Pt s 4 0.304873 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466321D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355300 1 Pt py 12 0.341930 1 Pt pz 8 0.330613 1 Pt py 9 0.318172 1 Pt pz 14 0.083669 1 Pt py 15 0.080520 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466306D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355300 1 Pt pz 11 -0.341929 1 Pt py 9 0.330614 1 Pt pz 8 -0.318172 1 Pt py 15 0.083671 1 Pt pz 14 -0.080522 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.441827D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489060 1 Pt px 7 0.457655 1 Pt px 13 0.124061 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986238D-01 MO Center= 3.3D-05, 1.6D-02, 1.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460453 2 S s 88 0.460456 3 S s 50 -0.238279 2 S s 87 -0.238281 3 S s 52 0.210910 2 S s 89 0.210911 3 S s 49 -0.152681 2 S s 86 -0.152682 3 S s 3 -0.148513 1 Pt s 25 0.125728 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.751960D-01 MO Center= 1.5D-06, 1.7D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492885 2 S s 88 -0.492882 3 S s 50 -0.253422 2 S s 87 0.253420 3 S s 52 0.216701 2 S s 89 -0.216699 3 S s 49 -0.162529 2 S s 86 0.162527 3 S s 10 0.082765 1 Pt px 48 0.074629 2 S s Vector 17 Occ=1.000000D+00 E=-6.176681D-01 MO Center= 2.1D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415662 1 Pt dxx 25 0.294973 1 Pt dxx 66 0.276560 2 S px 103 -0.276561 3 S px 22 -0.216919 1 Pt dyy 24 -0.216915 1 Pt dzz 51 -0.170535 2 S s 88 -0.170535 3 S s 3 -0.158042 1 Pt s 63 0.143097 2 S px Vector 18 Occ=1.000000D+00 E=-5.750574D-01 MO Center= 2.1D-05, 9.6D-03, 9.3D-03, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228123 1 Pt dyz 29 0.591898 1 Pt dyz 35 0.174503 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.652335D-01 MO Center= 1.3D-05, 1.1D-02, 1.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.756216 1 Pt dxy 21 0.727750 1 Pt dxz 26 0.400139 1 Pt dxy 27 0.385077 1 Pt dxz 32 0.142490 1 Pt dxy 33 0.137126 1 Pt dxz 67 -0.106036 2 S py 104 0.106035 3 S py 68 -0.102044 2 S pz 105 0.102044 3 S pz Vector 20 Occ=1.000000D+00 E=-5.652201D-01 MO Center= 1.9D-05, 1.1D-02, 1.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756250 1 Pt dxz 20 0.727783 1 Pt dxy 27 -0.400157 1 Pt dxz 26 0.385094 1 Pt dxy 33 -0.142501 1 Pt dxz 32 0.137137 1 Pt dxy 68 0.106076 2 S pz 105 -0.106077 3 S pz 67 -0.102083 2 S py 104 0.102084 3 S py Vector 21 Occ=1.000000D+00 E=-5.457845D-01 MO Center= 1.6D-05, 9.8D-03, 9.4D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606460 1 Pt dyy 24 -0.606460 1 Pt dzz 28 0.298252 1 Pt dyy 30 -0.298252 1 Pt dzz 34 0.097869 1 Pt dyy 36 -0.097869 1 Pt dzz 23 -0.046528 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.105995D-01 MO Center= 1.7D-05, 1.5D-02, 1.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.428706 2 S px 103 0.428706 3 S px 63 0.208189 2 S px 100 0.208189 3 S px 69 0.182094 2 S px 106 0.182094 3 S px 10 0.170431 1 Pt px 56 -0.142459 2 S px 93 -0.142459 3 S px 16 -0.135505 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.040678D-01 MO Center= 1.5D-05, 1.3D-02, 1.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459210 1 Pt s 5 -0.460837 1 Pt s 19 0.455325 1 Pt dxx 2 -0.262481 1 Pt s 22 -0.207167 1 Pt dyy 24 -0.207175 1 Pt dzz 25 0.187225 1 Pt dxx 6 -0.181602 1 Pt s 28 -0.158153 1 Pt dyy 30 -0.158156 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103178D-01 MO Center= 2.5D-05, 1.4D-02, 1.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291388 2 S py 104 0.291390 3 S py 68 0.280671 2 S pz 105 0.280672 3 S pz 70 0.172795 2 S py 107 0.172795 3 S py 71 0.166439 2 S pz 108 0.166440 3 S pz 64 0.139619 2 S py 101 0.139620 3 S py Vector 25 Occ=0.000000D+00 E=-4.103172D-01 MO Center= 2.2D-05, 1.6D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291400 2 S pz 105 -0.291400 3 S pz 67 0.280681 2 S py 104 0.280682 3 S py 71 -0.172813 2 S pz 108 -0.172814 3 S pz 70 0.166457 2 S py 107 0.166457 3 S py 65 -0.139622 2 S pz 102 -0.139623 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672485D-01 MO Center= 1.0D-05, 1.6D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413934 1 Pt dxy 21 0.397898 1 Pt dxz 67 0.287524 2 S py 104 -0.287523 3 S py 68 0.276385 2 S pz 105 -0.276384 3 S pz 26 0.192973 1 Pt dxy 27 0.185497 1 Pt dxz 70 0.185266 2 S py 107 -0.185265 3 S py Vector 27 Occ=0.000000D+00 E=-3.672465D-01 MO Center= 1.2D-05, 1.6D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413938 1 Pt dxz 20 0.397902 1 Pt dxy 68 -0.287538 2 S pz 105 0.287537 3 S pz 67 0.276398 2 S py 104 -0.276397 3 S py 27 -0.192973 1 Pt dxz 26 0.185497 1 Pt dxy 71 -0.185275 2 S pz 108 0.185275 3 S pz Vector 28 Occ=0.000000D+00 E=-2.082730D-01 MO Center= 1.7D-05, -9.1D-05, -8.7D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.349911 1 Pt s 5 0.747303 1 Pt s 19 0.356434 1 Pt dxx 69 -0.354501 2 S px 106 0.354501 3 S px 66 -0.313598 2 S px 103 0.313598 3 S px 3 -0.310264 1 Pt s 52 -0.301172 2 S s 89 -0.301172 3 S s Vector 29 Occ=0.000000D+00 E=-1.751949D-01 MO Center= 1.7D-05, 9.5D-03, 9.1D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.764854 1 Pt pz 17 0.736208 1 Pt py 15 -0.240818 1 Pt pz 14 0.231799 1 Pt py 12 0.200752 1 Pt pz 11 -0.193234 1 Pt py 71 0.161847 2 S pz 108 0.161847 3 S pz 70 -0.155786 2 S py 107 -0.155786 3 S py Vector 30 Occ=0.000000D+00 E=-1.751891D-01 MO Center= 1.8D-05, 2.4D-02, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.764778 1 Pt py 18 0.736135 1 Pt pz 14 0.240773 1 Pt py 15 0.231756 1 Pt pz 11 -0.200716 1 Pt py 12 -0.193198 1 Pt pz 70 -0.161831 2 S py 107 -0.161831 3 S py 71 -0.155770 2 S pz 108 -0.155770 3 S pz Vector 31 Occ=0.000000D+00 E=-1.142679D-01 MO Center= 2.4D-05, 1.0D-02, 1.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.480242 2 S s 96 -1.480247 3 S s 16 0.477678 1 Pt px 52 -0.375934 2 S s 89 0.375934 3 S s 69 0.312335 2 S px 106 0.312336 3 S px 51 -0.243791 2 S s 88 0.243792 3 S s 50 0.093707 2 S s Vector 32 Occ=0.000000D+00 E=-1.062115D-01 MO Center= 1.1D-05, 1.5D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.447403 2 S s 96 1.447399 3 S s 4 -0.770699 1 Pt s 31 -0.760321 1 Pt dxx 34 -0.557174 1 Pt dyy 36 -0.557174 1 Pt dzz 69 0.463346 2 S px 106 -0.463345 3 S px 3 0.439979 1 Pt s 28 -0.439956 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.636288D-02 MO Center= 3.5D-05, -1.8D-02, -1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.875000 2 S py 98 0.875001 3 S py 62 0.821452 2 S pz 99 0.821453 3 S pz 17 -0.599806 1 Pt py 18 -0.563104 1 Pt pz 70 -0.265779 2 S py 107 -0.265779 3 S py 71 -0.249512 2 S pz 108 -0.249513 3 S pz Vector 34 Occ=0.000000D+00 E=-6.635544D-02 MO Center= 2.1D-05, 2.1D-02, 1.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.876931 2 S pz 99 -0.876932 3 S pz 61 0.823360 2 S py 98 0.823361 3 S py 18 0.600949 1 Pt pz 17 -0.564233 1 Pt py 71 0.266390 2 S pz 108 0.266390 3 S pz 70 -0.250118 2 S py 107 -0.250118 3 S py Vector 35 Occ=0.000000D+00 E=-6.454678D-02 MO Center= 3.6D-06, 6.2D-02, 6.0D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.383710 2 S px 97 1.383705 3 S px 6 1.328287 1 Pt s 69 0.449461 2 S px 106 -0.449463 3 S px 59 -0.359248 2 S s 96 -0.359239 3 S s 52 0.295464 2 S s 89 0.295467 3 S s 66 0.152717 2 S px Vector 36 Occ=0.000000D+00 E=-5.555891D-02 MO Center= 2.4D-05, 1.6D-02, 1.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.870003 2 S py 98 -0.870004 3 S py 62 0.810537 2 S pz 99 -0.810538 3 S pz 70 -0.323851 2 S py 107 0.323852 3 S py 71 -0.301712 2 S pz 108 0.301713 3 S pz 67 -0.116926 2 S py 104 0.116926 3 S py Vector 37 Occ=0.000000D+00 E=-5.555327D-02 MO Center= 1.3D-05, 1.7D-02, 1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.870275 2 S pz 99 0.870274 3 S pz 61 0.810809 2 S py 98 -0.810808 3 S py 71 0.324031 2 S pz 108 -0.324031 3 S pz 70 -0.301893 2 S py 107 0.301893 3 S py 68 0.116966 2 S pz 105 -0.116966 3 S pz Vector 38 Occ=0.000000D+00 E=-4.932970D-02 MO Center= 4.7D-06, 2.9D-02, 2.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.919376 2 S s 96 -1.919375 3 S s 60 1.778420 2 S px 97 1.778417 3 S px 16 1.583489 1 Pt px 78 -0.155713 2 S dxx 115 0.155713 3 S dxx 66 -0.147179 2 S px 103 -0.147179 3 S px 69 0.091686 2 S px Vector 39 Occ=0.000000D+00 E= 3.135066D-02 MO Center= 1.8D-05, -5.7D-03, -5.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.233740 1 Pt px 59 4.675593 2 S s 96 -4.675589 3 S s 69 1.790960 2 S px 106 1.790960 3 S px 52 1.513797 2 S s 89 -1.513796 3 S s 60 0.928423 2 S px 97 0.928420 3 S px 78 -0.214084 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.689256D-02 MO Center= 1.8D-05, 1.0D-02, 9.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.837005 1 Pt dyz 29 -0.569237 1 Pt dyz 23 -0.448661 1 Pt dyz 82 0.313969 2 S dyz 119 0.313969 3 S dyz 76 0.074128 2 S dyz 113 0.074128 3 S dyz 34 0.036594 1 Pt dyy 36 -0.033877 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 4.865122D-02 MO Center= 1.7D-05, 1.3D-03, 1.2D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.539912 1 Pt s 59 -6.094537 2 S s 96 -6.094540 3 S s 60 -3.274397 2 S px 97 3.274398 3 S px 4 -3.226589 1 Pt s 34 -2.981530 1 Pt dyy 36 -2.981558 1 Pt dzz 31 -2.685492 1 Pt dxx 25 -1.636739 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.068634D-02 MO Center= 1.8D-05, 1.0D-02, 9.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917692 1 Pt dyy 36 -0.917702 1 Pt dzz 28 -0.295238 1 Pt dyy 30 0.295233 1 Pt dzz 22 -0.227293 1 Pt dyy 24 0.227294 1 Pt dzz 81 0.160381 2 S dyy 83 -0.160381 2 S dzz 118 0.160382 3 S dyy 120 -0.160382 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.404362D-02 MO Center= 1.8D-05, 1.2D-02, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.489310 1 Pt dxz 32 1.433680 1 Pt dxy 71 -0.498625 2 S pz 108 0.498625 3 S pz 70 0.480000 2 S py 107 -0.480000 3 S py 27 0.422732 1 Pt dxz 26 -0.406942 1 Pt dxy 21 0.375522 1 Pt dxz 20 -0.361495 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.405551D-02 MO Center= 1.8D-05, 2.1D-02, 2.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.489330 1 Pt dxy 33 1.433700 1 Pt dxz 70 0.498562 2 S py 107 -0.498562 3 S py 71 0.479939 2 S pz 108 -0.479939 3 S pz 26 -0.422672 1 Pt dxy 27 -0.406884 1 Pt dxz 20 -0.375424 1 Pt dxy 21 -0.361401 1 Pt dxz Vector 45 Occ=0.000000D+00 E= 1.231069D-01 MO Center= 2.4D-05, 1.9D-02, 1.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.044154 1 Pt s 52 -3.185861 2 S s 89 -3.185865 3 S s 69 -2.802184 2 S px 106 2.802188 3 S px 60 1.879727 2 S px 97 -1.879734 3 S px 31 1.584519 1 Pt dxx 4 -1.336363 1 Pt s 25 -0.873918 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399434D-01 MO Center= 9.7D-06, 1.6D-02, 1.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.251580 2 S px 97 2.251575 3 S px 59 1.866100 2 S s 96 -1.866099 3 S s 69 -1.669295 2 S px 106 -1.669287 3 S px 16 1.268792 1 Pt px 52 -0.926887 2 S s 89 0.926878 3 S s 13 -0.759854 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.532069D-01 MO Center= 2.2D-05, 1.7D-02, 1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.264881 2 S py 71 -1.271127 2 S pz 107 1.264884 3 S py 108 -1.271131 3 S pz 61 -0.783247 2 S py 62 0.787111 2 S pz 98 -0.783250 3 S py 99 0.787114 3 S pz 67 -0.462235 2 S py 68 0.464518 2 S pz Vector 48 Occ=0.000000D+00 E= 1.532089D-01 MO Center= 2.3D-05, 2.9D-02, 2.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.270985 2 S py 71 1.264749 2 S pz 107 1.270990 3 S py 108 1.264753 3 S pz 61 -0.787132 2 S py 62 -0.783267 2 S pz 98 -0.787136 3 S py 99 -0.783270 3 S pz 67 -0.464451 2 S py 68 -0.462172 2 S pz Vector 49 Occ=0.000000D+00 E= 1.733741D-01 MO Center= 2.7D-05, 1.9D-02, 1.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.501545 1 Pt s 4 -4.662231 1 Pt s 31 -3.589171 1 Pt dxx 34 -2.324657 1 Pt dyy 36 -2.324655 1 Pt dzz 6 2.253380 1 Pt s 28 -2.219868 1 Pt dyy 30 -2.219868 1 Pt dzz 25 -2.073007 1 Pt dxx 52 -1.600542 2 S s Vector 50 Occ=0.000000D+00 E= 1.769536D-01 MO Center= 1.1D-05, 1.8D-02, 1.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.463526 2 S py 107 -1.463523 3 S py 71 -1.402533 2 S pz 108 1.402530 3 S pz 61 -1.120509 2 S py 98 1.120507 3 S py 62 1.073813 2 S pz 99 -1.073812 3 S pz 67 -0.497458 2 S py 104 0.497456 3 S py Vector 51 Occ=0.000000D+00 E= 1.769557D-01 MO Center= 1.2D-05, 2.2D-02, 2.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.463468 2 S pz 108 -1.463465 3 S pz 70 1.402467 2 S py 107 -1.402464 3 S py 62 -1.120447 2 S pz 99 1.120443 3 S pz 61 -1.073743 2 S py 98 1.073738 3 S py 68 -0.497437 2 S pz 105 0.497436 3 S pz Vector 52 Occ=0.000000D+00 E= 1.982650D-01 MO Center= -5.6D-06, 2.2D-02, 2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.476007 1 Pt px 59 2.129877 2 S s 96 -2.129876 3 S s 69 1.617543 2 S px 106 1.617536 3 S px 52 -1.121244 2 S s 89 1.121204 3 S s 78 0.665146 2 S dxx 115 -0.665139 3 S dxx 13 -0.522052 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018317D-01 MO Center= 4.0D-06, 1.7D-02, 1.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.092841 2 S dyz 119 -1.092823 3 S dyz 76 0.239175 2 S dyz 113 -0.239171 3 S dyz 41 -0.156950 1 Pt fxyz Vector 54 Occ=0.000000D+00 E= 2.019582D-01 MO Center= 6.6D-06, 1.7D-02, 1.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.546437 2 S dyy 83 -0.546438 2 S dzz 118 -0.546430 3 S dyy 120 0.546430 3 S dzz 75 0.119626 2 S dyy 77 -0.119626 2 S dzz 112 -0.119624 3 S dyy 114 0.119624 3 S dzz 40 -0.076783 1 Pt fxyy 42 0.076783 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.024616D-01 MO Center= 5.0D-05, 1.2D-02, 1.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.783095 1 Pt py 18 0.751927 1 Pt pz 79 -0.702778 2 S dxy 116 0.702769 3 S dxy 80 -0.674806 2 S dxz 117 0.674798 3 S dxz 14 -0.620977 1 Pt py 15 -0.596261 1 Pt pz 11 0.238956 1 Pt py 12 0.229445 1 Pt pz Vector 56 Occ=0.000000D+00 E= 2.024694D-01 MO Center= 3.4D-05, 1.4D-02, 1.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.783056 1 Pt pz 17 0.751889 1 Pt py 80 0.703056 2 S dxz 117 -0.703048 3 S dxz 79 -0.675074 2 S dxy 116 0.675066 3 S dxy 15 0.621163 1 Pt pz 14 -0.596441 1 Pt py 12 -0.239022 1 Pt pz 11 0.229509 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.437707D-01 MO Center= 1.0D-05, 1.8D-02, 1.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.061056 2 S dyz 119 1.061052 3 S dyz 35 -0.898799 1 Pt dyz 76 0.239367 2 S dyz 113 0.239366 3 S dyz 29 0.221726 1 Pt dyz 23 0.156029 1 Pt dyz Vector 58 Occ=0.000000D+00 E= 2.443572D-01 MO Center= 1.0D-05, 1.8D-02, 1.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.529508 2 S dyy 83 -0.529509 2 S dzz 118 0.529507 3 S dyy 120 -0.529507 3 S dzz 34 -0.457116 1 Pt dyy 36 0.457113 1 Pt dzz 75 0.119482 2 S dyy 77 -0.119482 2 S dzz 112 0.119482 3 S dyy 114 -0.119482 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.513180D-01 MO Center= 4.0D-05, 2.0D-03, 1.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.748156 1 Pt s 5 8.922804 1 Pt s 4 -7.995213 1 Pt s 34 -6.193661 1 Pt dyy 36 -6.193667 1 Pt dzz 59 -5.478437 2 S s 96 -5.478319 3 S s 31 -4.902914 1 Pt dxx 25 -3.836409 1 Pt dxx 52 3.754671 2 S s Vector 60 Occ=0.000000D+00 E= 3.587119D-01 MO Center= -9.6D-06, -4.2D-03, -4.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.891255 1 Pt px 52 7.805084 2 S s 89 -7.804907 3 S s 59 3.580194 2 S s 96 -3.580475 3 S s 69 2.748479 2 S px 106 2.748434 3 S px 51 -2.079198 2 S s 88 2.079142 3 S s 81 -1.339253 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.711308D-01 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.953987 1 Pt pz 14 1.882095 1 Pt py 12 0.817787 1 Pt pz 11 -0.787698 1 Pt py 18 0.689283 1 Pt pz 17 -0.663923 1 Pt py 39 0.476883 1 Pt fxxz 62 -0.475638 2 S pz 99 -0.475638 3 S pz 38 -0.459337 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.711744D-01 MO Center= 1.9D-05, 4.1D-03, 4.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.950885 1 Pt py 15 1.879112 1 Pt pz 6 -1.303783 1 Pt s 11 -0.816467 1 Pt py 12 -0.786430 1 Pt pz 17 -0.688976 1 Pt py 18 -0.663629 1 Pt pz 5 -0.578913 1 Pt s 4 0.491649 1 Pt s 38 -0.476047 1 Pt fxxy Vector 63 Occ=0.000000D+00 E= 4.263850D-01 MO Center= 1.7D-05, 1.2D-02, 1.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.066539 1 Pt dxz 32 1.989294 1 Pt dxy 71 -0.914311 2 S pz 108 0.914311 3 S pz 70 0.880135 2 S py 107 -0.880135 3 S py 80 -0.842033 2 S dxz 117 -0.842032 3 S dxz 79 0.810559 2 S dxy 116 0.810558 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.264240D-01 MO Center= 1.7D-05, 2.3D-02, 2.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.066902 1 Pt dxy 33 1.989644 1 Pt dxz 70 0.913864 2 S py 107 -0.913863 3 S py 71 0.879705 2 S pz 108 -0.879705 3 S pz 79 0.841839 2 S dxy 116 0.841838 3 S dxy 80 0.810372 2 S dxz 117 0.810372 3 S dxz Vector 65 Occ=0.000000D+00 E= 4.424472D-01 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.645023 1 Pt s 4 -3.727838 1 Pt s 31 -3.510216 1 Pt dxx 6 2.961780 1 Pt s 28 -1.707049 1 Pt dyy 30 -1.707049 1 Pt dzz 34 -1.371959 1 Pt dyy 36 -1.371961 1 Pt dzz 25 -1.230042 1 Pt dxx 69 -0.549263 2 S px Vector 66 Occ=0.000000D+00 E= 5.562610D-01 MO Center= 1.7D-05, 9.5D-03, 9.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.024122 2 S s 89 -9.024120 3 S s 31 8.436785 1 Pt dxx 6 -3.758980 1 Pt s 5 3.572130 1 Pt s 69 -3.284222 2 S px 106 3.284221 3 S px 60 1.652038 2 S px 97 -1.652038 3 S px 51 1.625740 2 S s Vector 67 Occ=0.000000D+00 E= 7.256361D-01 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500139 1 Pt px 52 3.233893 2 S s 89 -3.233896 3 S s 69 1.618199 2 S px 106 1.618200 3 S px 10 -1.325308 1 Pt px 16 1.299545 1 Pt px 51 -1.076741 2 S s 88 1.076741 3 S s 37 -0.841682 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.271264D-01 MO Center= 1.7D-05, 9.1D-03, 8.7D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.288002 1 Pt s 4 -23.629574 1 Pt s 6 15.053524 1 Pt s 25 -12.434688 1 Pt dxx 28 -12.064077 1 Pt dyy 30 -12.064078 1 Pt dzz 31 -9.542529 1 Pt dxx 34 -8.460379 1 Pt dyy 36 -8.460379 1 Pt dzz 3 4.601438 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.088137D+00 MO Center= 1.8D-05, 9.7D-03, 9.3D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892705 1 Pt dyz 23 -1.889272 1 Pt dyz 35 -1.391900 1 Pt dyz 28 0.055614 1 Pt dyy 30 -0.055349 1 Pt dzz 82 0.039807 2 S dyz 119 0.039807 3 S dyz 22 -0.036260 1 Pt dyy 24 0.036212 1 Pt dzz 34 -0.026640 1 Pt dyy Vector 70 Occ=0.000000D+00 E= 1.104839D+00 MO Center= 1.7D-05, 9.7D-03, 9.4D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443229 1 Pt dyy 30 -1.443227 1 Pt dzz 22 -0.948754 1 Pt dyy 24 0.948754 1 Pt dzz 34 -0.690532 1 Pt dyy 36 0.690534 1 Pt dzz 29 -0.110724 1 Pt dyz 23 0.072788 1 Pt dyz 35 0.052977 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140848D+00 MO Center= 2.3D-05, 3.6D-03, 3.5D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.559961 2 S s 89 -5.559977 3 S s 16 3.521039 1 Pt px 81 -1.766325 2 S dyy 83 -1.766325 2 S dzz 118 1.766329 3 S dyy 120 1.766329 3 S dzz 78 -1.602260 2 S dxx 115 1.602264 3 S dxx 69 1.231529 2 S px Vector 72 Occ=0.000000D+00 E= 1.147902D+00 MO Center= 1.8D-05, 1.2D-02, 1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.145394 1 Pt dxz 26 2.064813 1 Pt dxy 21 1.349597 1 Pt dxz 33 1.319732 1 Pt dxz 20 -1.298906 1 Pt dxy 32 -1.270163 1 Pt dxy 68 0.212531 2 S pz 105 -0.212532 3 S pz 65 -0.205605 2 S pz 102 0.205606 3 S pz Vector 73 Occ=0.000000D+00 E= 1.147941D+00 MO Center= 9.9D-06, 2.5D-02, 2.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.139916 1 Pt dxy 27 2.059542 1 Pt dxz 20 -1.345937 1 Pt dxy 32 -1.317252 1 Pt dxy 21 -1.295384 1 Pt dxz 33 -1.267776 1 Pt dxz 52 -0.380146 2 S s 89 0.380093 3 S s 16 -0.281896 1 Pt px 67 -0.212243 2 S py Vector 74 Occ=0.000000D+00 E= 1.160714D+00 MO Center= 2.1D-05, 1.0D-02, 9.8D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.774057 1 Pt fyyz 45 1.602216 1 Pt fyzz 38 -0.631355 1 Pt fxxy 39 -0.608138 1 Pt fxxz 46 -0.386331 1 Pt fzzz 43 -0.321224 1 Pt fyyy 64 0.130556 2 S py 67 -0.130742 2 S py 101 0.130564 3 S py 104 -0.130750 3 S py Vector 75 Occ=0.000000D+00 E= 1.160721D+00 MO Center= 1.6D-05, 9.3D-03, 9.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.774264 1 Pt fyzz 44 -1.602377 1 Pt fyyz 39 0.630662 1 Pt fxxz 38 -0.607472 1 Pt fxxy 43 -0.386620 1 Pt fyyy 46 0.321506 1 Pt fzzz 65 -0.130457 2 S pz 68 0.130636 2 S pz 102 -0.130456 3 S pz 105 0.130634 3 S pz Vector 76 Occ=0.000000D+00 E= 1.165975D+00 MO Center= 1.2D-05, 5.6D-03, 5.4D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.853636 1 Pt fxyz 76 0.108506 2 S dyz 113 -0.108502 3 S dyz 42 -0.074309 1 Pt fxzz 40 0.073520 1 Pt fxyy 26 -0.038521 1 Pt dxy 27 -0.037073 1 Pt dxz 32 0.027950 1 Pt dxy 82 0.027622 2 S dyz 119 -0.027621 3 S dyz Vector 77 Occ=0.000000D+00 E= 1.176128D+00 MO Center= 1.8D-05, 1.5D-02, 1.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.453575 1 Pt fxxy 39 1.397124 1 Pt fxxz 46 -0.545966 1 Pt fzzz 43 -0.532723 1 Pt fyyy 44 0.407128 1 Pt fyyz 45 0.317669 1 Pt fyzz 67 0.313873 2 S py 104 0.313874 3 S py 64 -0.312141 2 S py 101 -0.312141 3 S py Vector 78 Occ=0.000000D+00 E= 1.176130D+00 MO Center= 1.8D-05, 1.1D-02, 1.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.454135 1 Pt fxxz 38 1.397662 1 Pt fxxy 43 -0.545854 1 Pt fyyy 46 0.532648 1 Pt fzzz 45 0.406124 1 Pt fyzz 44 -0.316751 1 Pt fyyz 68 -0.314036 2 S pz 105 -0.314037 3 S pz 65 0.312319 2 S pz 102 0.312319 3 S pz Vector 79 Occ=0.000000D+00 E= 1.182990D+00 MO Center= 1.7D-05, 7.4D-03, 7.1D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.926694 1 Pt fxyy 42 -1.926694 1 Pt fxzz 41 -0.147819 1 Pt fxyz 75 0.055567 2 S dyy 77 -0.055567 2 S dzz 112 -0.055567 3 S dyy 114 0.055567 3 S dzz Vector 80 Occ=0.000000D+00 E= 1.227649D+00 MO Center= 2.0D-05, 6.6D-03, 6.3D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.402062 1 Pt s 5 10.809729 1 Pt s 4 -7.845174 1 Pt s 52 6.565082 2 S s 89 6.565097 3 S s 25 -4.477419 1 Pt dxx 34 -4.026761 1 Pt dyy 36 -4.026764 1 Pt dzz 31 -3.810775 1 Pt dxx 28 -3.354286 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.333927D+00 MO Center= 1.6D-05, 1.7D-02, 1.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.904970 2 S s 89 -5.904965 3 S s 16 2.115162 1 Pt px 78 -2.000839 2 S dxx 115 2.000837 3 S dxx 81 -1.970358 2 S dyy 83 -1.970357 2 S dzz 118 1.970356 3 S dyy 120 1.970355 3 S dzz 50 -0.810690 2 S s Vector 82 Occ=0.000000D+00 E= 1.464784D+00 MO Center= 3.1D-05, 1.7D-02, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.991524 2 S pz 105 0.991530 3 S pz 67 0.957737 2 S py 104 -0.957743 3 S py 65 0.889522 2 S pz 102 -0.889528 3 S pz 64 -0.859211 2 S py 101 0.859217 3 S py 71 0.820168 2 S pz 108 -0.820172 3 S pz Vector 83 Occ=0.000000D+00 E= 1.464788D+00 MO Center= 3.5D-05, 1.6D-02, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.991504 2 S py 104 -0.991512 3 S py 68 0.957718 2 S pz 105 -0.957726 3 S pz 64 -0.889501 2 S py 101 0.889508 3 S py 65 -0.859191 2 S pz 102 0.859198 3 S pz 70 -0.820145 2 S py 107 0.820151 3 S py Vector 84 Occ=0.000000D+00 E= 1.478397D+00 MO Center= -1.5D-06, 1.8D-02, 1.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.943000 2 S py 104 0.942992 3 S py 68 0.907231 2 S pz 105 0.907223 3 S pz 64 -0.845596 2 S py 101 -0.845589 3 S py 65 -0.813522 2 S pz 102 -0.813515 3 S pz 38 -0.726423 1 Pt fxxy 39 -0.698869 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478406D+00 MO Center= 2.8D-06, 1.6D-02, 1.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942978 2 S pz 105 -0.942972 3 S pz 67 0.907210 2 S py 104 0.907204 3 S py 65 0.845579 2 S pz 102 0.845573 3 S pz 64 -0.813506 2 S py 101 -0.813500 3 S py 39 0.726534 1 Pt fxxz 38 -0.698976 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.532625D+00 MO Center= 1.8D-05, 1.0D-02, 9.9D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.760631 1 Pt s 4 -11.567091 1 Pt s 6 8.100771 1 Pt s 31 -8.129872 1 Pt dxx 52 6.952940 2 S s 89 6.952937 3 S s 28 -6.450299 1 Pt dyy 30 -6.450300 1 Pt dzz 25 -3.940010 1 Pt dxx 34 -3.714006 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743097D+00 MO Center= 1.6D-05, 1.5D-02, 1.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.100197 2 S s 89 -3.100200 3 S s 16 1.506702 1 Pt px 69 1.415606 2 S px 106 1.415606 3 S px 66 -1.288919 2 S px 103 -1.288919 3 S px 81 -1.064002 2 S dyy 83 -1.064003 2 S dzz 118 1.064003 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825152D+00 MO Center= 1.8D-05, 1.6D-02, 1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.705158 1 Pt s 4 -5.472510 1 Pt s 28 -3.713482 1 Pt dyy 30 -3.713484 1 Pt dzz 6 3.165261 1 Pt s 34 -1.940125 1 Pt dyy 36 -1.940124 1 Pt dzz 31 -1.801160 1 Pt dxx 25 -1.735994 1 Pt dxx 52 1.600697 2 S s Vector 89 Occ=0.000000D+00 E= 1.870940D+00 MO Center= 4.4D-05, 1.7D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.351619 2 S dyz 113 -1.351635 3 S dyz 82 -0.838900 2 S dyz 119 0.838910 3 S dyz 41 -0.357252 1 Pt fxyz 75 0.025912 2 S dyy 77 -0.025953 2 S dzz 112 -0.025912 3 S dyy 114 0.025953 3 S dzz Vector 90 Occ=0.000000D+00 E= 1.871110D+00 MO Center= 4.5D-05, 1.7D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675696 2 S dyy 77 -0.675696 2 S dzz 112 -0.675704 3 S dyy 114 0.675704 3 S dzz 81 -0.419470 2 S dyy 83 0.419470 2 S dzz 118 0.419475 3 S dyy 120 -0.419475 3 S dzz 40 -0.182661 1 Pt fxyy 42 0.182661 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883594D+00 MO Center= -1.0D-05, 1.7D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356923 2 S dyz 113 1.356907 3 S dyz 82 -0.864424 2 S dyz 119 -0.864414 3 S dyz 35 0.234013 1 Pt dyz 29 -0.110254 1 Pt dyz 23 0.034922 1 Pt dyz 75 0.026068 2 S dyy 77 -0.026043 2 S dzz 112 0.026068 3 S dyy Vector 92 Occ=0.000000D+00 E= 1.883645D+00 MO Center= -1.1D-05, 1.7D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678456 2 S dyy 77 -0.678456 2 S dzz 112 0.678448 3 S dyy 114 -0.678448 3 S dzz 81 -0.432232 2 S dyy 83 0.432234 2 S dzz 118 -0.432227 3 S dyy 120 0.432229 3 S dzz 34 0.117135 1 Pt dyy 36 -0.117126 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959716D+00 MO Center= 1.9D-05, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940538 2 S dxz 111 0.940539 3 S dxz 73 0.905171 2 S dxy 110 -0.905172 3 S dxy 39 -0.806456 1 Pt fxxz 38 0.776130 1 Pt fxxy 80 0.668087 2 S dxz 117 -0.668088 3 S dxz 79 -0.642964 2 S dxy 116 0.642965 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.959754D+00 MO Center= 2.0D-05, 1.6D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.940448 2 S dxy 110 -0.940450 3 S dxy 74 0.905085 2 S dxz 111 -0.905086 3 S dxz 38 0.806236 1 Pt fxxy 39 0.775919 1 Pt fxxz 79 -0.668082 2 S dxy 116 0.668083 3 S dxy 80 -0.642960 2 S dxz 117 0.642961 3 S dxz Vector 95 Occ=0.000000D+00 E= 2.025637D+00 MO Center= 1.5D-05, 1.7D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991845 2 S dxz 111 -0.991844 3 S dxz 73 0.954599 2 S dxy 110 0.954598 3 S dxy 80 0.825105 2 S dxz 117 0.825104 3 S dxz 79 -0.794120 2 S dxy 116 -0.794119 3 S dxy 33 0.617987 1 Pt dxz 32 -0.594780 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025643D+00 MO Center= 1.4D-05, 1.7D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.991819 2 S dxy 110 0.991818 3 S dxy 74 0.954574 2 S dxz 111 0.954572 3 S dxz 79 -0.825094 2 S dxy 116 -0.825093 3 S dxy 80 -0.794109 2 S dxz 117 -0.794108 3 S dxz 32 -0.618125 1 Pt dxy 33 -0.594913 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173672D+00 MO Center= 1.8D-05, 8.8D-03, 8.5D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.302974 1 Pt py 15 3.128115 1 Pt pz 43 -1.987089 1 Pt fyyy 45 -1.972715 1 Pt fyzz 46 -1.882457 1 Pt fzzz 44 -1.866584 1 Pt fyyz 38 -1.790601 1 Pt fxxy 39 -1.695808 1 Pt fxxz 11 -0.671618 1 Pt py 12 -0.636063 1 Pt pz Vector 98 Occ=0.000000D+00 E= 2.173674D+00 MO Center= 1.7D-05, 9.7D-03, 9.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.303063 1 Pt pz 14 3.128201 1 Pt py 46 1.987154 1 Pt fzzz 44 1.972806 1 Pt fyyz 43 -1.882519 1 Pt fyyy 45 -1.866677 1 Pt fyzz 39 1.790546 1 Pt fxxz 38 -1.695754 1 Pt fxxy 12 0.671639 1 Pt pz 11 -0.636083 1 Pt py Vector 99 Occ=0.000000D+00 E= 2.224247D+00 MO Center= 1.8D-05, 1.6D-02, 1.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.981174 1 Pt px 52 1.470759 2 S s 89 -1.470761 3 S s 13 1.346531 1 Pt px 59 1.059099 2 S s 96 -1.059100 3 S s 51 -0.739689 2 S s 88 0.739690 3 S s 78 0.733916 2 S dxx 115 -0.733918 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.367364D+00 MO Center= 1.6D-05, 1.3D-02, 1.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.786952 1 Pt s 4 -4.346460 1 Pt s 28 -3.455680 1 Pt dyy 30 -3.455682 1 Pt dzz 52 -2.550363 2 S s 89 -2.550362 3 S s 66 -1.686967 2 S px 103 1.686968 3 S px 6 1.626736 1 Pt s 25 -1.503260 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508748D+00 MO Center= 1.8D-05, 9.9D-03, 9.5D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.156199 1 Pt px 40 -3.990976 1 Pt fxyy 42 -3.990980 1 Pt fxzz 37 -2.962975 1 Pt fxxx 10 -1.808574 1 Pt px 16 -0.782700 1 Pt px 66 0.671691 2 S px 103 0.671692 3 S px 78 0.638714 2 S dxx 115 -0.638714 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.541293D+00 MO Center= 1.6D-05, 1.1D-02, 1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.598891 1 Pt s 25 -6.327764 1 Pt dxx 28 -5.481178 1 Pt dyy 30 -5.481177 1 Pt dzz 3 -4.490414 1 Pt s 31 -3.378160 1 Pt dxx 6 2.228751 1 Pt s 34 -2.158239 1 Pt dyy 36 -2.158239 1 Pt dzz 52 1.341610 2 S s Vector 103 Occ=0.000000D+00 E= 3.605021D+00 MO Center= 4.3D-05, 1.7D-02, 1.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.959622 1 Pt s 6 5.917213 1 Pt s 51 5.537261 2 S s 88 5.537322 3 S s 52 5.257950 2 S s 89 5.258014 3 S s 4 -4.477968 1 Pt s 28 -2.720715 1 Pt dyy 30 -2.720715 1 Pt dzz 31 -2.581326 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619388D+00 MO Center= -8.7D-06, 1.7D-02, 1.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.713950 2 S s 89 -5.713892 3 S s 51 5.417089 2 S s 88 -5.417028 3 S s 81 -2.587096 2 S dyy 83 -2.587095 2 S dzz 118 2.587069 3 S dyy 120 2.587068 3 S dzz 78 -2.488572 2 S dxx 115 2.488544 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198996D+01 MO Center= 3.6D-05, 1.7D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649800 2 S s 88 3.649830 3 S s 5 2.669773 1 Pt s 6 2.473101 1 Pt s 52 2.407584 2 S s 89 2.407605 3 S s 49 -2.251169 2 S s 86 -2.251187 3 S s 4 -1.865231 1 Pt s 72 -1.687914 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200759D+01 MO Center= -1.9D-06, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629832 2 S s 88 -3.629802 3 S s 52 2.580880 2 S s 89 -2.580860 3 S s 49 -2.252262 2 S s 86 2.252244 3 S s 72 -1.708239 2 S dxx 75 -1.700704 2 S dyy 77 -1.700704 2 S dzz 109 1.708226 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313669D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.031598 1 Pt s 3 -13.984796 1 Pt s 19 -11.334403 1 Pt dxx 22 -11.375465 1 Pt dyy 24 -11.375465 1 Pt dzz 2 -6.333246 1 Pt s 1 2.405417 1 Pt s 5 1.788253 1 Pt s 25 -0.840678 1 Pt dxx 6 -0.810132 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701113D+01 MO Center= 5.4D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700867 2 S pz 95 -0.700878 3 S pz 57 0.673413 2 S py 94 0.673423 3 S py 55 0.617712 2 S pz 92 0.617722 3 S pz 54 -0.593515 2 S py 91 -0.593525 3 S py 65 0.479927 2 S pz 102 0.479934 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701114D+01 MO Center= 5.8D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700851 2 S py 94 0.700864 3 S py 58 0.673398 2 S pz 95 0.673410 3 S pz 54 -0.617698 2 S py 91 -0.617709 3 S py 55 -0.593502 2 S pz 92 -0.593513 3 S pz 64 -0.479917 2 S py 101 -0.479925 3 S py Vector 110 Occ=0.000000D+00 E= 1.702052D+01 MO Center= -2.0D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701015 2 S pz 95 0.701004 3 S pz 57 0.674374 2 S py 94 -0.674363 3 S py 55 0.617427 2 S pz 92 -0.617417 3 S pz 54 -0.593962 2 S py 91 0.593953 3 S py 65 0.481963 2 S pz 102 -0.481955 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702052D+01 MO Center= -2.4D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701012 2 S py 94 -0.700999 3 S py 58 0.674371 2 S pz 95 -0.674359 3 S pz 54 -0.617424 2 S py 91 0.617413 3 S py 55 -0.593959 2 S pz 92 0.593949 3 S pz 64 -0.481961 2 S py 101 0.481953 3 S py Vector 112 Occ=0.000000D+00 E= 1.715201D+01 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984356 2 S px 93 0.984356 3 S px 53 -0.857951 2 S px 90 -0.857951 3 S px 63 -0.721568 2 S px 100 -0.721568 3 S px 66 0.504500 2 S px 103 0.504500 3 S px 13 0.395047 1 Pt px 69 -0.274891 2 S px Vector 113 Occ=0.000000D+00 E= 1.736412D+01 MO Center= 1.6D-05, 1.7D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001727 2 S px 93 1.001727 3 S px 31 0.914672 1 Pt dxx 52 -0.877775 2 S s 89 -0.877775 3 S s 53 0.859888 2 S px 90 -0.859888 3 S px 63 0.806560 2 S px 100 -0.806560 3 S px 66 -0.771553 2 S px Vector 114 Occ=0.000000D+00 E= 4.935448D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100347 1 Pt pz 11 2.985059 1 Pt py 9 2.351186 1 Pt pz 8 -2.263756 1 Pt py 44 2.014783 1 Pt fyyz 46 2.014749 1 Pt fzzz 39 2.001078 1 Pt fxxz 43 -1.939828 1 Pt fyyy 45 -1.939867 1 Pt fyzz 38 -1.926667 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935456D+01 MO Center= 1.7D-05, 9.4D-03, 9.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100337 1 Pt py 12 2.985050 1 Pt pz 8 -2.351187 1 Pt py 9 -2.263757 1 Pt pz 43 -2.014769 1 Pt fyyy 45 -2.014802 1 Pt fyzz 38 -2.001086 1 Pt fxxy 44 -1.939885 1 Pt fyyz 46 -1.939847 1 Pt fzzz 39 -1.926675 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026994D+01 MO Center= 1.7D-05, 9.3D-03, 9.0D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121194 1 Pt px 13 3.337962 1 Pt px 7 -3.274296 1 Pt px 40 -3.156710 1 Pt fxyy 42 -3.156711 1 Pt fxzz 37 -3.048881 1 Pt fxxx 16 -0.443206 1 Pt px 59 -0.345201 2 S s 96 0.345202 3 S s 52 0.236668 2 S s Vector 117 Occ=0.000000D+00 E= 7.955829D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390042 1 Pt s 2 -9.888204 1 Pt s 19 -9.581131 1 Pt dxx 22 -9.593410 1 Pt dyy 24 -9.593410 1 Pt dzz 3 -9.029721 1 Pt s 1 4.699929 1 Pt s 5 -1.058623 1 Pt s 6 -0.705775 1 Pt s 31 0.329897 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942347D+02 MO Center= 3.7D-05, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378233 2 S s 85 1.378245 3 S s 49 -1.226936 2 S s 86 -1.226947 3 S s 47 -1.098509 2 S s 84 -1.098519 3 S s 51 0.832447 2 S s 88 0.832454 3 S s 5 0.612526 1 Pt s 50 0.610492 2 S s Vector 119 Occ=0.000000D+00 E= 1.942519D+02 MO Center= -3.3D-06, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378398 2 S s 85 -1.378386 3 S s 49 -1.227796 2 S s 86 1.227785 3 S s 47 -1.098551 2 S s 84 1.098542 3 S s 51 0.827568 2 S s 88 -0.827561 3 S s 50 0.607859 2 S s 87 -0.607854 3 S s Vector 120 Occ=0.000000D+00 E= 2.982060D+02 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.690139 1 Pt s 2 -4.557555 1 Pt s 19 -3.883846 1 Pt dxx 22 -3.888053 1 Pt dyy 24 -3.888053 1 Pt dzz 3 -3.530658 1 Pt s 1 3.417344 1 Pt s 5 -0.514786 1 Pt s 6 -0.286056 1 Pt s 28 0.152713 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 7 10 9 5 6 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.930 0.930 0.992 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.992 1.000 1.000 0.928 0.928 0.994 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.997 0.997 0.998 0.996 0.996 0.996 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.997 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.996 0.996 0.990 0.986 0.982 0.972 0.965 0.983 0.999 0.998 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.996 0.998 0.998 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.998 0.999 0.999 0.967 0.967 1.000 1.000 0.966 0.968 0.997 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 98 97 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) center of mass -------------- x = 0.00003244 y = 0.02136664 z = 0.02056211 moments of inertia (a.u.) ------------------ 0.020389080353 0.000164745179 0.000158541900 0.000164745179 1229.961356980283 -0.010187035989 0.000158541900 -0.010187035989 1229.962139149498 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000035 -0.000837 -0.000744 0.001616 1 0 1 0 0.024863 -0.718523 -0.616315 1.359701 1 0 0 1 0.023927 -0.691468 -0.593108 1.308503 2 2 0 0 -18.670473 -353.933104 -280.250374 615.513004 2 1 1 0 0.000041 0.000072 0.000007 -0.000038 2 1 0 1 0.000039 0.000070 0.000006 -0.000037 2 0 2 0 -32.670585 -19.126428 -13.583665 0.039508 2 0 1 1 0.000927 -0.020004 -0.017090 0.038021 2 0 0 2 -32.670656 -19.124892 -13.582353 0.036589 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 charge = 1.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.017705 0.017038 -0.000000 -0.000020 -0.000020 2 S -4.385715 0.032532 0.031307 0.000018 0.000010 0.000010 3 S 4.385780 0.032531 0.031306 -0.000018 0.000010 0.000010 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.04 | 0.72 | ---------------------------------------- | WALL | 0.04 | 0.81 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 11 -915.43300792 -3.9D-07 0.00002 0.00001 0.00102 0.00179 217.0 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 11 -915.43300792 -3.9D-07 0.00002 0.00001 0.00102 0.00179 217.0 ok ok ok ok Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Pt 78.0000 0.00001720 0.00936894 0.00901617 2 S 16.0000 -2.32082077 0.01721537 0.01656714 3 S 16.0000 2.32085485 0.01721474 0.01656654 Atomic Mass ----------- Pt 194.964800 S 31.972070 Effective nuclear repulsion energy (a.u.) 598.2953897805 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0035665677 2.4219850887 2.3307881930 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 S | 1 Pt | 4.38580 | 2.32086 3 S | 1 Pt | 4.38580 | 2.32086 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 S | 1 Pt | 3 S | 179.46 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Task times cpu: 188.7s wall: 215.3s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 218.4 Time prior to 1st pass: 218.5 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62242038 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -915.4330079264 -1.08D+03 8.00D-07 1.68D-09 219.5 1.52D-06 2.09D-09 d= 0,ls=0.0,diis 2 -915.4330079276 -1.24D-09 5.18D-07 5.93D-09 220.5 8.39D-07 6.63D-09 Total DFT energy = -915.433007927616 One electron energy = -1616.061600395917 Coulomb energy = 602.846981248776 Exchange-Corr. energy = -62.736899141115 Nuclear repulsion energy = 160.518510360640 Numeric. integr. density = 48.999999993812 Total iterative time = 2.1s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.914955D+01 MO Center= 1.9D+00, 1.7D-02, 1.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.626481 3 S s 84 0.393508 3 S s 48 -0.188304 2 S s 47 -0.118279 2 S s Vector 2 Occ=1.000000D+00 E=-8.914955D+01 MO Center= -1.9D+00, 1.7D-02, 1.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.626481 2 S s 47 0.393508 2 S s 85 0.188305 3 S s 84 0.118279 3 S s Vector 3 Occ=1.000000D+00 E=-8.228899D+00 MO Center= 3.5D-01, 1.7D-02, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.446717 3 S s 86 0.396288 3 S s 50 -0.383885 2 S s 49 -0.340557 2 S s 85 -0.243256 3 S s 48 0.209047 2 S s 84 -0.090752 3 S s 47 0.077990 2 S s Vector 4 Occ=1.000000D+00 E=-8.228898D+00 MO Center= -3.5D-01, 1.7D-02, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.446780 2 S s 49 0.396296 2 S s 87 0.383959 3 S s 86 0.340566 3 S s 48 -0.243257 2 S s 85 -0.209048 3 S s 47 -0.090752 2 S s 84 -0.077990 3 S s Vector 5 Occ=1.000000D+00 E=-6.195915D+00 MO Center= 6.7D-01, 1.7D-02, 1.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.410592 3 S pz 94 0.391672 3 S py 58 0.305049 2 S pz 57 -0.291019 2 S py 92 -0.219883 3 S pz 91 0.209750 3 S py 55 0.163363 2 S pz 54 -0.155849 2 S py 102 -0.034502 3 S pz 101 0.032912 3 S py Vector 6 Occ=1.000000D+00 E=-6.195915D+00 MO Center= 7.0D-01, 1.7D-02, 1.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.412717 3 S py 95 0.393736 3 S pz 57 -0.302142 2 S py 58 -0.288195 2 S pz 91 0.221021 3 S py 92 0.210856 3 S pz 54 -0.161806 2 S py 55 -0.154337 2 S pz 101 0.034680 3 S py 102 0.033085 3 S pz Vector 7 Occ=1.000000D+00 E=-6.195914D+00 MO Center= -6.7D-01, 1.7D-02, 1.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.410560 2 S pz 57 0.391712 2 S py 95 -0.305016 3 S pz 94 0.291063 3 S py 55 -0.219864 2 S pz 54 0.209770 2 S py 92 -0.163342 3 S pz 91 0.155870 3 S py 65 -0.034481 2 S pz 64 0.032898 2 S py Vector 8 Occ=1.000000D+00 E=-6.195914D+00 MO Center= -7.0D-01, 1.7D-02, 1.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.412686 2 S py 58 0.393776 2 S pz 94 0.302108 3 S py 95 0.288240 3 S pz 54 0.221002 2 S py 55 0.210875 2 S pz 91 0.161785 3 S py 92 0.154358 3 S pz 64 0.034659 2 S py 65 0.033071 2 S pz Vector 9 Occ=1.000000D+00 E=-6.182346D+00 MO Center= 5.5D-02, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.505806 3 S px 56 0.493941 2 S px 90 -0.270838 3 S px 53 0.264486 2 S px 100 -0.042999 3 S px 63 0.042006 2 S px Vector 10 Occ=1.000000D+00 E=-6.182338D+00 MO Center= -5.5D-02, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.505915 2 S px 93 0.494052 3 S px 53 0.270828 2 S px 90 0.264476 3 S px 63 0.042376 2 S px 100 0.041367 3 S px Vector 11 Occ=1.000000D+00 E=-4.200937D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032320 1 Pt s 2 -0.902033 1 Pt s 4 0.308760 1 Pt s 1 0.305197 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.451000D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489614 1 Pt px 7 0.457789 1 Pt px 13 0.122869 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.430682D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355322 1 Pt py 12 0.341961 1 Pt pz 8 0.331125 1 Pt py 9 0.318674 1 Pt pz 14 0.086137 1 Pt py 15 0.082898 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.430676D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355321 1 Pt pz 11 -0.341960 1 Pt py 9 0.331124 1 Pt pz 8 -0.318673 1 Pt py 15 0.086138 1 Pt pz 14 -0.082899 1 Pt py Vector 15 Occ=1.000000D+00 E=-9.767755D-01 MO Center= 4.0D-05, 1.6D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.509744 2 S s 88 0.509749 3 S s 50 -0.256907 2 S s 87 -0.256909 3 S s 52 0.199997 2 S s 89 0.199999 3 S s 49 -0.156141 2 S s 86 -0.156143 3 S s 3 -0.119804 1 Pt s 25 0.091729 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-9.614046D-01 MO Center= -6.3D-06, 1.7D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.530316 2 S s 88 -0.530311 3 S s 50 -0.265786 2 S s 87 0.265783 3 S s 52 0.198493 2 S s 89 -0.198491 3 S s 49 -0.161687 2 S s 86 0.161685 3 S s 48 0.075077 2 S s 85 -0.075076 3 S s Vector 17 Occ=1.000000D+00 E=-6.365126D-01 MO Center= 2.1D-05, 1.4D-02, 1.4D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.366778 1 Pt dxx 66 0.308659 2 S px 103 -0.308660 3 S px 25 0.243774 1 Pt dxx 3 -0.223536 1 Pt s 22 -0.197698 1 Pt dyy 24 -0.197699 1 Pt dzz 63 0.153563 2 S px 100 -0.153564 3 S px 51 -0.147430 2 S s Vector 18 Occ=1.000000D+00 E=-6.034718D-01 MO Center= 1.9D-05, 1.3D-02, 1.2D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.566859 1 Pt dxy 21 0.545618 1 Pt dxz 26 0.295942 1 Pt dxy 27 0.284852 1 Pt dxz 67 -0.220690 2 S py 104 0.220691 3 S py 68 -0.212421 2 S pz 105 0.212422 3 S pz 64 -0.106680 2 S py 101 0.106680 3 S py Vector 19 Occ=1.000000D+00 E=-6.034658D-01 MO Center= 2.2D-05, 1.3D-02, 1.3D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.566831 1 Pt dxz 20 0.545591 1 Pt dxy 27 -0.295932 1 Pt dxz 26 0.284843 1 Pt dxy 68 0.220730 2 S pz 105 -0.220731 3 S pz 67 -0.212459 2 S py 104 0.212460 3 S py 65 0.106699 2 S pz 102 -0.106699 3 S pz Vector 20 Occ=1.000000D+00 E=-5.576399D-01 MO Center= 8.7D-06, 1.8D-02, 1.8D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.325716 2 S pz 105 -0.325715 3 S pz 67 0.313459 2 S py 104 0.313458 3 S py 65 -0.157008 2 S pz 102 -0.157007 3 S pz 64 0.151100 2 S py 101 0.151099 3 S py 71 -0.127511 2 S pz 108 -0.127511 3 S pz Vector 21 Occ=1.000000D+00 E=-5.576378D-01 MO Center= 1.6D-05, 1.8D-02, 1.7D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.325737 2 S py 104 0.325737 3 S py 68 0.313480 2 S pz 105 0.313480 3 S pz 64 0.157019 2 S py 101 0.157019 3 S py 65 0.151110 2 S pz 102 0.151110 3 S pz 70 0.127516 2 S py 107 0.127516 3 S py Vector 22 Occ=1.000000D+00 E=-5.411778D-01 MO Center= 2.3D-05, 7.8D-03, 7.5D-03, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.605702 1 Pt dyy 24 -0.605702 1 Pt dzz 28 0.297490 1 Pt dyy 30 -0.297489 1 Pt dzz 34 0.099965 1 Pt dyy 36 -0.099965 1 Pt dzz 23 -0.046470 1 Pt dyz Vector 23 Occ=1.000000D+00 E=-5.371740D-01 MO Center= 1.5D-05, 1.8D-02, 1.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.444554 2 S px 103 0.444554 3 S px 63 0.209320 2 S px 100 0.209320 3 S px 69 0.165477 2 S px 106 0.165477 3 S px 16 -0.157309 1 Pt px 10 0.149674 1 Pt px 56 -0.144576 2 S px 93 -0.144575 3 S px Vector 24 Occ=1.000000D+00 E=-4.933222D-01 MO Center= 1.4D-05, 1.4D-02, 1.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.654887 1 Pt dxz 20 0.630985 1 Pt dxy 27 -0.322497 1 Pt dxz 26 0.310726 1 Pt dxy 68 -0.249360 2 S pz 105 0.249360 3 S pz 67 0.240259 2 S py 104 -0.240258 3 S py 65 -0.122487 2 S pz 102 0.122487 3 S pz Vector 25 Occ=1.000000D+00 E=-4.933201D-01 MO Center= 1.3D-05, 1.2D-02, 1.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.654856 1 Pt dxy 21 0.630956 1 Pt dxz 26 0.322485 1 Pt dxy 27 0.310715 1 Pt dxz 67 0.249313 2 S py 104 -0.249311 3 S py 68 0.240214 2 S pz 105 -0.240212 3 S pz 64 0.122465 2 S py 101 -0.122464 3 S py Vector 26 Occ=1.000000D+00 E=-4.882966D-01 MO Center= 1.6D-05, 9.6D-03, 9.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500327 1 Pt s 19 -0.501544 1 Pt dxx 3 -0.392726 1 Pt s 25 -0.248597 1 Pt dxx 22 0.235309 1 Pt dyy 24 0.235316 1 Pt dzz 2 0.230611 1 Pt s 6 0.200817 1 Pt s 28 0.138520 1 Pt dyy 30 0.138523 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-4.153143D-01 MO Center= 1.9D-05, 9.0D-03, 8.7D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.170577 1 Pt dyz 29 0.599520 1 Pt dyz 35 0.265453 1 Pt dyz 82 0.026692 2 S dyz 119 0.026692 3 S dyz Vector 28 Occ=0.000000D+00 E=-2.243971D-01 MO Center= 1.7D-05, 3.2D-03, 3.1D-03, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.136789 1 Pt s 5 0.700846 1 Pt s 3 -0.355145 1 Pt s 19 0.335952 1 Pt dxx 69 -0.333562 2 S px 106 0.333562 3 S px 66 -0.315109 2 S px 103 0.315109 3 S px 52 -0.239148 2 S s 89 -0.239148 3 S s Vector 29 Occ=0.000000D+00 E=-1.803535D-01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.743173 1 Pt pz 17 0.715211 1 Pt py 15 -0.231919 1 Pt pz 14 0.223193 1 Pt py 12 0.198282 1 Pt pz 11 -0.190822 1 Pt py 80 -0.117969 2 S dxz 117 0.117969 3 S dxz 71 0.113531 2 S pz 79 0.113531 2 S dxy Vector 30 Occ=0.000000D+00 E=-1.803467D-01 MO Center= 1.8D-05, 2.1D-02, 2.0D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.743133 1 Pt py 18 0.715173 1 Pt pz 14 0.231879 1 Pt py 15 0.223155 1 Pt pz 11 -0.198255 1 Pt py 12 -0.190795 1 Pt pz 79 0.117927 2 S dxy 116 -0.117927 3 S dxy 70 -0.113541 2 S py 80 0.113490 2 S dxz Vector 31 Occ=0.000000D+00 E=-1.205797D-01 MO Center= 2.8D-05, 1.0D-02, 9.7D-03, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.499387 2 S s 96 -1.499395 3 S s 16 0.529142 1 Pt px 69 0.309341 2 S px 106 0.309344 3 S px 51 -0.297868 2 S s 88 0.297869 3 S s 52 -0.265288 2 S s 89 0.265288 3 S s 50 0.099465 2 S s Vector 32 Occ=0.000000D+00 E=-1.116789D-01 MO Center= 7.2D-06, 1.5D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.482624 2 S s 96 1.482618 3 S s 31 -0.738241 1 Pt dxx 4 -0.646452 1 Pt s 34 -0.486925 1 Pt dyy 36 -0.486925 1 Pt dzz 69 0.482383 2 S px 106 -0.482382 3 S px 3 0.398664 1 Pt s 6 -0.397939 1 Pt s Vector 33 Occ=0.000000D+00 E=-7.086144D-02 MO Center= 3.7D-05, 7.6D-03, 7.4D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.825906 2 S py 98 0.825910 3 S py 62 0.787388 2 S pz 99 0.787392 3 S pz 17 -0.600347 1 Pt py 18 -0.572350 1 Pt pz 70 -0.202152 2 S py 107 -0.202154 3 S py 71 -0.192724 2 S pz 108 -0.192726 3 S pz Vector 34 Occ=0.000000D+00 E=-7.085865D-02 MO Center= 3.3D-05, 2.1D-02, 2.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.826251 2 S pz 99 -0.826255 3 S pz 61 0.787723 2 S py 98 0.787728 3 S py 18 0.600480 1 Pt pz 17 -0.572479 1 Pt py 71 0.202271 2 S pz 108 0.202272 3 S pz 70 -0.192840 2 S py 107 -0.192841 3 S py Vector 35 Occ=0.000000D+00 E=-6.438693D-02 MO Center= 1.2D-05, 3.6D-02, 3.5D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.425047 1 Pt s 60 -1.387780 2 S px 97 1.387782 3 S px 59 -0.441102 2 S s 96 -0.441104 3 S s 69 0.404124 2 S px 106 -0.404125 3 S px 52 0.319112 2 S s 89 0.319114 3 S s 66 0.152988 2 S px Vector 36 Occ=0.000000D+00 E=-6.235515D-02 MO Center= 1.7D-05, 2.1D-02, 2.0D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.797571 2 S py 98 -0.797569 3 S py 62 0.757803 2 S pz 99 -0.757802 3 S pz 70 -0.228093 2 S py 107 0.228092 3 S py 71 -0.216719 2 S pz 108 0.216719 3 S pz 67 -0.114896 2 S py 104 0.114896 3 S py Vector 37 Occ=0.000000D+00 E=-6.235348D-02 MO Center= 1.2D-06, 1.7D-02, 1.7D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.797619 2 S pz 99 0.797614 3 S pz 61 0.757851 2 S py 98 -0.757846 3 S py 71 0.228143 2 S pz 108 -0.228142 3 S pz 70 -0.216769 2 S py 107 0.216768 3 S py 68 0.114905 2 S pz 105 -0.114905 3 S pz Vector 38 Occ=0.000000D+00 E=-5.353223D-02 MO Center= 1.8D-06, 2.6D-02, 2.5D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.983884 2 S s 96 -1.983881 3 S s 16 1.823571 1 Pt px 60 1.740020 2 S px 97 1.740015 3 S px 52 0.225547 2 S s 89 -0.225549 3 S s 78 -0.204558 2 S dxx 115 0.204559 3 S dxx 69 0.190353 2 S px Vector 39 Occ=0.000000D+00 E= 2.367902D-02 MO Center= 1.8D-05, -6.9D-03, -6.7D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 6.674620 1 Pt px 59 4.240443 2 S s 96 -4.240446 3 S s 69 1.728163 2 S px 106 1.728162 3 S px 52 1.415370 2 S s 89 -1.415369 3 S s 60 0.670197 2 S px 97 0.670198 3 S px 78 -0.256457 2 S dxx Vector 40 Occ=0.000000D+00 E= 3.094242D-02 MO Center= 1.9D-05, 1.2D-02, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.790814 1 Pt dyy 36 -0.790815 1 Pt dzz 81 0.274614 2 S dyy 83 -0.274614 2 S dzz 118 0.274615 3 S dyy 120 -0.274614 3 S dzz 28 -0.262925 1 Pt dyy 30 0.262924 1 Pt dzz 22 -0.206215 1 Pt dyy 24 0.206216 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 3.747192D-02 MO Center= 1.9D-05, 1.2D-02, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.543387 1 Pt dyz 82 0.575651 2 S dyz 119 0.575652 3 S dyz 29 -0.557447 1 Pt dyz 23 -0.437643 1 Pt dyz 76 0.137093 2 S dyz 113 0.137093 3 S dyz 34 0.030042 1 Pt dyy 36 -0.029162 1 Pt dzz Vector 42 Occ=0.000000D+00 E= 4.692422D-02 MO Center= 1.6D-05, -1.1D-03, -1.1D-03, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.418881 1 Pt s 59 -5.953461 2 S s 96 -5.953449 3 S s 4 -3.387101 1 Pt s 60 -3.189800 2 S px 97 3.189798 3 S px 34 -3.049777 1 Pt dyy 36 -3.049785 1 Pt dzz 31 -2.702535 1 Pt dxx 25 -1.722455 1 Pt dxx Vector 43 Occ=0.000000D+00 E= 5.884899D-02 MO Center= 1.8D-05, 1.3D-02, 1.3D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.347039 1 Pt dxz 32 1.296405 1 Pt dxy 71 -0.477965 2 S pz 108 0.477966 3 S pz 70 0.459999 2 S py 107 -0.459999 3 S py 27 0.397066 1 Pt dxz 80 0.392445 2 S dxz 117 0.392446 3 S dxz 26 -0.382140 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 5.886724D-02 MO Center= 1.9D-05, 2.2D-02, 2.1D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.346974 1 Pt dxy 33 1.296343 1 Pt dxz 70 0.477826 2 S py 107 -0.477826 3 S py 71 0.459865 2 S pz 108 -0.459866 3 S pz 26 -0.396972 1 Pt dxy 79 -0.392357 2 S dxy 116 -0.392358 3 S dxy 27 -0.382051 1 Pt dxz Vector 45 Occ=0.000000D+00 E= 1.137227D-01 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.543483 2 S dyy 83 -0.543483 2 S dzz 118 -0.543484 3 S dyy 120 0.543484 3 S dzz 75 0.124859 2 S dyy 77 -0.124859 2 S dzz 112 -0.124859 3 S dyy 114 0.124859 3 S dzz 40 -0.064534 1 Pt fxyy 42 0.064534 1 Pt fxzz Vector 46 Occ=0.000000D+00 E= 1.137897D-01 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.087040 2 S dyz 119 -1.087041 3 S dyz 76 0.249750 2 S dyz 113 -0.249750 3 S dyz 41 -0.124802 1 Pt fxyz Vector 47 Occ=0.000000D+00 E= 1.141939D-01 MO Center= 2.7D-05, 1.7D-02, 1.6D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.387503 1 Pt s 52 -3.283281 2 S s 89 -3.283285 3 S s 69 -2.621063 2 S px 106 2.621068 3 S px 60 1.992499 2 S px 97 -1.992510 3 S px 6 -1.533750 1 Pt s 4 -1.458617 1 Pt s 31 1.436078 1 Pt dxx Vector 48 Occ=0.000000D+00 E= 1.271407D-01 MO Center= 6.8D-06, 1.5D-02, 1.4D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.680633 2 S s 96 -2.680631 3 S s 16 2.428300 1 Pt px 60 2.328090 2 S px 97 2.328081 3 S px 69 -1.162707 2 S px 106 -1.162694 3 S px 52 -0.816670 2 S s 89 0.816656 3 S s 13 -0.775649 1 Pt px Vector 49 Occ=0.000000D+00 E= 1.315088D-01 MO Center= 2.3D-05, 1.7D-02, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.263195 2 S pz 108 -1.263199 3 S pz 70 1.228932 2 S py 107 1.228936 3 S py 62 0.861663 2 S pz 99 0.861666 3 S pz 61 -0.838293 2 S py 98 -0.838296 3 S py 68 0.421722 2 S pz 105 0.421723 3 S pz Vector 50 Occ=0.000000D+00 E= 1.315097D-01 MO Center= 2.3D-05, 3.3D-02, 3.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.262938 2 S py 107 1.262943 3 S py 71 1.228688 2 S pz 108 1.228692 3 S pz 61 -0.861635 2 S py 98 -0.861639 3 S py 62 -0.838266 2 S pz 99 -0.838270 3 S pz 67 -0.421617 2 S py 104 -0.421619 3 S py Vector 51 Occ=0.000000D+00 E= 1.572235D-01 MO Center= 1.1D-05, 1.7D-02, 1.6D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.452946 2 S pz 108 1.452943 3 S pz 70 1.408119 2 S py 107 -1.408116 3 S py 62 1.147025 2 S pz 99 -1.147022 3 S pz 61 -1.111636 2 S py 98 1.111634 3 S py 68 0.457679 2 S pz 105 -0.457678 3 S pz Vector 52 Occ=0.000000D+00 E= 1.572268D-01 MO Center= 6.4D-06, 2.2D-02, 2.1D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.452880 2 S py 107 -1.452874 3 S py 71 1.408056 2 S pz 108 -1.408050 3 S pz 61 -1.146937 2 S py 98 1.146935 3 S py 62 -1.111552 2 S pz 99 1.111551 3 S pz 67 -0.457653 2 S py 104 0.457651 3 S py Vector 53 Occ=0.000000D+00 E= 1.655228D-01 MO Center= 5.0D-05, 2.6D-02, 2.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.722696 1 Pt s 4 -4.120027 1 Pt s 31 -3.351084 1 Pt dxx 28 -1.970449 1 Pt dyy 30 -1.970394 1 Pt dzz 34 -1.940617 1 Pt dyy 36 -1.940793 1 Pt dzz 25 -1.793920 1 Pt dxx 69 1.770043 2 S px 106 -1.770069 3 S px Vector 54 Occ=0.000000D+00 E= 1.695168D-01 MO Center= 1.7D-05, -6.5D-03, -6.2D-03, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.772579 1 Pt pz 17 0.743502 1 Pt py 80 0.685397 2 S dxz 117 -0.685397 3 S dxz 79 -0.659601 2 S dxy 116 0.659601 3 S dxy 15 0.463355 1 Pt pz 14 -0.445916 1 Pt py 71 0.390337 2 S pz 108 0.390336 3 S pz Vector 55 Occ=0.000000D+00 E= 1.695756D-01 MO Center= 2.6D-06, -8.2D-03, -7.9D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.782212 1 Pt s 17 0.767406 1 Pt py 18 0.738524 1 Pt pz 79 -0.681772 2 S dxy 116 0.681773 3 S dxy 80 -0.656113 2 S dxz 117 0.656114 3 S dxz 4 -0.489611 1 Pt s 14 -0.460507 1 Pt py 15 -0.443175 1 Pt pz Vector 56 Occ=0.000000D+00 E= 1.756954D-01 MO Center= 1.4D-05, 3.7D-02, 3.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.650766 1 Pt dyy 36 -0.650767 1 Pt dzz 81 -0.475195 2 S dyy 83 0.475196 2 S dzz 118 -0.475194 3 S dyy 120 0.475195 3 S dzz 28 -0.180108 1 Pt dyy 30 0.180108 1 Pt dzz 22 -0.126076 1 Pt dyy 24 0.126076 1 Pt dzz Vector 57 Occ=0.000000D+00 E= 1.784411D-01 MO Center= 1.3D-05, 3.1D-02, 2.9D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.351973 1 Pt dyz 82 -0.935934 2 S dyz 119 -0.935932 3 S dyz 29 -0.400230 1 Pt dyz 23 -0.273107 1 Pt dyz 76 -0.221410 2 S dyz 113 -0.221410 3 S dyz 17 0.040044 1 Pt py 18 0.038538 1 Pt pz 79 -0.037268 2 S dxy Vector 58 Occ=0.000000D+00 E= 1.828301D-01 MO Center= 3.9D-06, 2.4D-02, 2.3D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.502797 1 Pt px 59 1.997629 2 S s 96 -1.997620 3 S s 69 1.953160 2 S px 106 1.953151 3 S px 52 -0.880094 2 S s 89 0.880088 3 S s 78 0.558539 2 S dxx 115 -0.558536 3 S dxx 66 -0.531837 2 S px Vector 59 Occ=0.000000D+00 E= 3.477770D-01 MO Center= 5.7D-05, -8.1D-03, -7.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.999665 1 Pt px 52 7.782048 2 S s 89 -7.782263 3 S s 59 3.625715 2 S s 96 -3.625406 3 S s 69 2.822300 2 S px 106 2.822361 3 S px 51 -2.090326 2 S s 88 2.090394 3 S s 81 -1.313391 2 S dyy Vector 60 Occ=0.000000D+00 E= 3.497646D-01 MO Center= -2.2D-05, 2.3D-03, 2.2D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.935584 1 Pt s 5 9.237658 1 Pt s 4 -8.224106 1 Pt s 34 -6.299519 1 Pt dyy 36 -6.299522 1 Pt dzz 59 -5.467143 2 S s 96 -5.467363 3 S s 31 -5.085831 1 Pt dxx 25 -3.943031 1 Pt dxx 52 3.719404 2 S s Vector 61 Occ=0.000000D+00 E= 3.763158D-01 MO Center= 1.6D-05, 1.1D-02, 1.0D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.019785 1 Pt pz 14 1.944461 1 Pt py 12 0.843050 1 Pt pz 11 -0.811610 1 Pt py 18 0.733494 1 Pt pz 17 -0.706140 1 Pt py 62 -0.473473 2 S pz 99 -0.473472 3 S pz 39 0.461000 1 Pt fxxz 61 0.455816 2 S py Vector 62 Occ=0.000000D+00 E= 3.763406D-01 MO Center= 1.4D-05, -3.1D-04, -3.0D-04, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.017529 1 Pt py 15 1.942290 1 Pt pz 6 -1.034612 1 Pt s 11 -0.842100 1 Pt py 12 -0.810696 1 Pt pz 17 -0.733397 1 Pt py 18 -0.706047 1 Pt pz 5 -0.526800 1 Pt s 61 0.472371 2 S py 98 0.472368 3 S py Vector 63 Occ=0.000000D+00 E= 4.015063D-01 MO Center= 1.7D-05, 1.2D-02, 1.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.153515 1 Pt dxz 32 2.072643 1 Pt dxy 71 -0.946678 2 S pz 108 0.946679 3 S pz 70 0.911127 2 S py 107 -0.911128 3 S py 80 -0.813061 2 S dxz 117 -0.813061 3 S dxz 79 0.782528 2 S dxy 116 0.782528 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.015603D-01 MO Center= 1.8D-05, 2.6D-02, 2.5D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.153694 1 Pt dxy 33 2.072816 1 Pt dxz 70 0.945991 2 S py 107 -0.945992 3 S py 71 0.910466 2 S pz 108 -0.910467 3 S pz 79 0.812740 2 S dxy 116 0.812740 3 S dxy 80 0.782219 2 S dxz 117 0.782219 3 S dxz Vector 65 Occ=0.000000D+00 E= 4.201918D-01 MO Center= 1.7D-05, 2.2D-02, 2.2D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.959716 1 Pt s 4 -3.782767 1 Pt s 6 3.052199 1 Pt s 31 -2.963370 1 Pt dxx 28 -1.716988 1 Pt dyy 30 -1.716988 1 Pt dzz 34 -1.452256 1 Pt dyy 36 -1.452259 1 Pt dzz 25 -1.272702 1 Pt dxx 69 -0.816247 2 S px Vector 66 Occ=0.000000D+00 E= 5.448989D-01 MO Center= 1.7D-05, 8.1D-03, 7.8D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.954911 2 S s 89 -8.954909 3 S s 31 8.654007 1 Pt dxx 6 -3.803090 1 Pt s 69 -3.262834 2 S px 106 3.262833 3 S px 5 3.034523 1 Pt s 60 1.634959 2 S px 97 -1.634959 3 S px 51 1.589634 2 S s Vector 67 Occ=0.000000D+00 E= 7.122246D-01 MO Center= 1.8D-05, 1.1D-02, 1.1D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.543742 1 Pt px 52 3.075951 2 S s 89 -3.075954 3 S s 69 1.580533 2 S px 106 1.580534 3 S px 10 -1.348648 1 Pt px 16 1.159205 1 Pt px 51 -1.042432 2 S s 88 1.042432 3 S s 37 -0.833052 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.241496D-01 MO Center= 1.7D-05, 9.2D-03, 8.8D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.845226 1 Pt s 4 -23.262181 1 Pt s 6 14.530604 1 Pt s 25 -12.281712 1 Pt dxx 28 -11.906318 1 Pt dyy 30 -11.906318 1 Pt dzz 31 -9.329014 1 Pt dxx 34 -8.285681 1 Pt dyy 36 -8.285682 1 Pt dzz 3 4.516140 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.107430D+00 MO Center= 1.8D-05, 9.4D-03, 9.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442931 1 Pt dyy 30 -1.442929 1 Pt dzz 22 -0.948825 1 Pt dyy 24 0.948825 1 Pt dzz 34 -0.689773 1 Pt dyy 36 0.689774 1 Pt dzz 29 -0.110704 1 Pt dyz 23 0.072796 1 Pt dyz 35 0.052921 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.127042D+00 MO Center= 1.7D-05, 9.4D-03, 9.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.873706 1 Pt dyz 23 -1.914749 1 Pt dyz 35 -1.364476 1 Pt dyz 28 0.055350 1 Pt dyy 30 -0.054888 1 Pt dzz 22 -0.036757 1 Pt dyy 24 0.036695 1 Pt dzz 82 0.034379 2 S dyz 119 0.034379 3 S dyz 36 0.026350 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.130350D+00 MO Center= 2.1D-05, 7.0D-03, 6.7D-03, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.999215 2 S s 89 -5.999229 3 S s 16 3.723028 1 Pt px 81 -1.897230 2 S dyy 83 -1.897230 2 S dzz 118 1.897234 3 S dyy 120 1.897234 3 S dzz 78 -1.737485 2 S dxx 115 1.737488 3 S dxx 69 1.299852 2 S px Vector 72 Occ=0.000000D+00 E= 1.144005D+00 MO Center= 1.7D-05, 1.2D-02, 1.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.124049 1 Pt dxz 26 2.044195 1 Pt dxy 21 1.333385 1 Pt dxz 33 1.312208 1 Pt dxz 20 -1.283256 1 Pt dxy 32 -1.262875 1 Pt dxy 68 0.254235 2 S pz 105 -0.254235 3 S pz 67 -0.244677 2 S py 104 0.244677 3 S py Vector 73 Occ=0.000000D+00 E= 1.144045D+00 MO Center= 1.4D-05, 2.0D-02, 1.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.121715 1 Pt dxy 27 2.041948 1 Pt dxz 20 -1.331749 1 Pt dxy 32 -1.311482 1 Pt dxy 21 -1.281681 1 Pt dxz 33 -1.262177 1 Pt dxz 52 -0.276040 2 S s 89 0.275865 3 S s 67 -0.254123 2 S py 104 0.254122 3 S py Vector 74 Occ=0.000000D+00 E= 1.165379D+00 MO Center= 1.6D-05, 1.9D-02, 1.8D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.525830 1 Pt fxxy 39 1.467753 1 Pt fxxz 43 -0.407961 1 Pt fyyy 46 -0.406226 1 Pt fzzz 67 0.404225 2 S py 104 0.404226 3 S py 64 -0.387166 2 S py 68 0.388839 2 S pz 101 -0.387167 3 S py 105 0.388840 3 S pz Vector 75 Occ=0.000000D+00 E= 1.165388D+00 MO Center= 1.7D-05, 1.2D-02, 1.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.526157 1 Pt fxxz 38 1.468068 1 Pt fxxy 43 -0.406372 1 Pt fyyy 46 0.408106 1 Pt fzzz 68 -0.404379 2 S pz 105 -0.404380 3 S pz 65 0.387330 2 S pz 67 0.388988 2 S py 102 0.387330 3 S pz 104 0.388988 3 S py Vector 76 Occ=0.000000D+00 E= 1.173639D+00 MO Center= 1.8D-05, 7.0D-03, 6.8D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.926060 1 Pt fxyy 42 -1.926060 1 Pt fxzz 41 -0.147771 1 Pt fxyz 75 0.058674 2 S dyy 77 -0.058674 2 S dzz 112 -0.058674 3 S dyy 114 0.058675 3 S dzz 27 0.025162 1 Pt dxz Vector 77 Occ=0.000000D+00 E= 1.192324D+00 MO Center= 1.7D-05, 7.8D-03, 7.5D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.851401 1 Pt fxyz 76 0.120417 2 S dyz 113 -0.120417 3 S dyz 40 0.073785 1 Pt fxyy 42 -0.073959 1 Pt fxzz Vector 78 Occ=0.000000D+00 E= 1.207489D+00 MO Center= 2.5D-05, 1.4D-02, 1.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.775305 1 Pt fyyz 45 1.585374 1 Pt fyzz 5 0.790613 1 Pt s 6 0.756485 1 Pt s 4 -0.559021 1 Pt s 46 -0.549863 1 Pt fzzz 43 -0.484950 1 Pt fyyy 52 0.438863 2 S s 89 0.439427 3 S s 25 -0.308283 1 Pt dxx Vector 79 Occ=0.000000D+00 E= 1.207497D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.778877 1 Pt fyzz 44 -1.588636 1 Pt fyyz 43 -0.550367 1 Pt fyyy 46 0.485323 1 Pt fzzz 39 0.257774 1 Pt fxxz 38 -0.248271 1 Pt fxxy 68 0.080632 2 S pz 105 0.080632 3 S pz 67 -0.077660 2 S py 104 -0.077660 3 S py Vector 80 Occ=0.000000D+00 E= 1.210050D+00 MO Center= 1.2D-05, -5.0D-04, -4.8D-04, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.547282 1 Pt s 6 12.130445 1 Pt s 4 -8.857686 1 Pt s 52 6.889104 2 S s 89 6.889084 3 S s 25 -4.944492 1 Pt dxx 34 -4.392646 1 Pt dyy 36 -4.392651 1 Pt dzz 31 -4.347733 1 Pt dxx 28 -3.907168 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.320340D+00 MO Center= 1.6D-05, 1.7D-02, 1.6D-02, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.712219 2 S s 89 -5.712215 3 S s 16 2.006585 1 Pt px 78 -1.911316 2 S dxx 115 1.911314 3 S dxx 81 -1.898366 2 S dyy 83 -1.898365 2 S dzz 118 1.898364 3 S dyy 120 1.898364 3 S dzz 50 -0.772248 2 S s Vector 82 Occ=0.000000D+00 E= 1.416013D+00 MO Center= 2.6D-05, 1.7D-02, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.993089 2 S pz 105 0.993093 3 S pz 67 0.956280 2 S py 104 -0.956284 3 S py 65 0.880939 2 S pz 102 -0.880943 3 S pz 64 -0.848287 2 S py 101 0.848290 3 S py 71 0.841960 2 S pz 108 -0.841963 3 S pz Vector 83 Occ=0.000000D+00 E= 1.416019D+00 MO Center= 2.6D-05, 1.6D-02, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.993065 2 S py 104 -0.993070 3 S py 68 0.956257 2 S pz 105 -0.956261 3 S pz 64 -0.880915 2 S py 101 0.880918 3 S py 65 -0.848263 2 S pz 102 0.848267 3 S pz 70 -0.841932 2 S py 107 0.841934 3 S py Vector 84 Occ=0.000000D+00 E= 1.436170D+00 MO Center= 7.2D-06, 1.7D-02, 1.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.924032 2 S py 104 -0.924027 3 S py 68 -0.889666 2 S pz 105 -0.889661 3 S pz 38 0.846732 1 Pt fxxy 39 0.815241 1 Pt fxxz 64 0.818107 2 S py 101 0.818103 3 S py 65 0.787680 2 S pz 102 0.787676 3 S pz Vector 85 Occ=0.000000D+00 E= 1.436178D+00 MO Center= 7.4D-06, 1.6D-02, 1.5D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.924005 2 S pz 105 0.924000 3 S pz 67 -0.889640 2 S py 104 -0.889635 3 S py 39 -0.846826 1 Pt fxxz 38 0.815331 1 Pt fxxy 65 -0.818083 2 S pz 102 -0.818079 3 S pz 64 0.787657 2 S py 101 0.787653 3 S py Vector 86 Occ=0.000000D+00 E= 1.530097D+00 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.590140 1 Pt s 4 -11.436278 1 Pt s 31 -8.110905 1 Pt dxx 6 7.893853 1 Pt s 52 6.845478 2 S s 89 6.845475 3 S s 28 -6.396896 1 Pt dyy 30 -6.396897 1 Pt dzz 25 -3.896222 1 Pt dxx 34 -3.644974 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.724980D+00 MO Center= 1.6D-05, 1.5D-02, 1.4D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.004069 2 S s 89 -3.004072 3 S s 16 1.468990 1 Pt px 69 1.415600 2 S px 106 1.415600 3 S px 66 -1.278351 2 S px 103 -1.278351 3 S px 81 -1.024175 2 S dyy 83 -1.024176 2 S dzz 118 1.024176 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.807384D+00 MO Center= 1.7D-05, 1.6D-02, 1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.590431 1 Pt s 4 -5.440799 1 Pt s 28 -3.683134 1 Pt dyy 30 -3.683136 1 Pt dzz 6 3.024630 1 Pt s 34 -1.894322 1 Pt dyy 36 -1.894322 1 Pt dzz 31 -1.802423 1 Pt dxx 25 -1.686528 1 Pt dxx 52 1.526946 2 S s Vector 89 Occ=0.000000D+00 E= 1.817054D+00 MO Center= 4.6D-05, 1.7D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.674485 2 S dyy 77 -0.674485 2 S dzz 112 -0.674494 3 S dyy 114 0.674494 3 S dzz 81 -0.423424 2 S dyy 83 0.423424 2 S dzz 118 0.423429 3 S dyy 120 -0.423429 3 S dzz 40 -0.193490 1 Pt fxyy 42 0.193490 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.817163D+00 MO Center= 4.6D-05, 1.7D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.348694 2 S dyz 113 -1.348711 3 S dyz 82 -0.846795 2 S dyz 119 0.846806 3 S dyz 41 -0.396527 1 Pt fxyz 75 0.025839 2 S dyy 77 -0.025882 2 S dzz 112 -0.025840 3 S dyy 114 0.025883 3 S dzz Vector 91 Occ=0.000000D+00 E= 1.829716D+00 MO Center= -1.2D-05, 1.7D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677488 2 S dyy 77 -0.677488 2 S dzz 112 0.677479 3 S dyy 114 -0.677479 3 S dzz 81 -0.436377 2 S dyy 83 0.436381 2 S dzz 118 -0.436372 3 S dyy 120 0.436376 3 S dzz 34 0.121550 1 Pt dyy 36 -0.121536 1 Pt dzz Vector 92 Occ=0.000000D+00 E= 1.829720D+00 MO Center= -1.2D-05, 1.7D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.354966 2 S dyz 113 1.354949 3 S dyz 82 -0.872776 2 S dyz 119 -0.872766 3 S dyz 35 0.243695 1 Pt dyz 29 -0.120233 1 Pt dyz 23 0.040363 1 Pt dyz 75 0.025744 2 S dyy 77 -0.025734 2 S dzz 112 0.025743 3 S dyy Vector 93 Occ=0.000000D+00 E= 1.933463D+00 MO Center= 2.0D-05, 1.7D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941830 2 S dxz 111 0.941832 3 S dxz 73 0.906369 2 S dxy 110 -0.906370 3 S dxy 39 -0.781991 1 Pt fxxz 38 0.752548 1 Pt fxxy 80 0.675388 2 S dxz 117 -0.675390 3 S dxz 79 -0.649959 2 S dxy 116 0.649960 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.933502D+00 MO Center= 2.0D-05, 1.6D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.941741 2 S dxy 110 -0.941742 3 S dxy 74 0.906283 2 S dxz 111 -0.906284 3 S dxz 38 0.781777 1 Pt fxxy 39 0.752342 1 Pt fxxz 79 -0.675383 2 S dxy 116 0.675384 3 S dxy 80 -0.649954 2 S dxz 117 0.649955 3 S dxz Vector 95 Occ=0.000000D+00 E= 1.998474D+00 MO Center= 1.4D-05, 1.7D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.990993 2 S dxz 111 -0.990991 3 S dxz 73 0.953768 2 S dxy 110 0.953767 3 S dxy 80 0.828945 2 S dxz 117 0.828944 3 S dxz 79 -0.797807 2 S dxy 116 -0.797807 3 S dxy 33 0.628093 1 Pt dxz 32 -0.604500 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 1.998482D+00 MO Center= 1.4D-05, 1.7D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.990964 2 S dxy 110 0.990963 3 S dxy 74 0.953740 2 S dxz 111 0.953739 3 S dxz 79 -0.828932 2 S dxy 116 -0.828931 3 S dxy 80 -0.797795 2 S dxz 117 -0.797794 3 S dxz 32 -0.628240 1 Pt dxy 33 -0.604641 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.190420D+00 MO Center= 1.7D-05, 9.6D-03, 9.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.255744 1 Pt pz 14 3.173522 1 Pt py 44 1.973378 1 Pt fyyz 46 1.958578 1 Pt fzzz 45 -1.925339 1 Pt fyzz 43 -1.908516 1 Pt fyyy 39 1.760831 1 Pt fxxz 38 -1.716364 1 Pt fxxy 12 0.659497 1 Pt pz 11 -0.642842 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.190422D+00 MO Center= 1.9D-05, 8.6D-03, 8.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.255560 1 Pt py 15 3.173348 1 Pt pz 45 -1.973244 1 Pt fyzz 43 -1.958458 1 Pt fyyy 44 -1.925210 1 Pt fyyz 46 -1.908403 1 Pt fzzz 38 -1.760870 1 Pt fxxy 39 -1.716401 1 Pt fxxz 11 -0.659453 1 Pt py 12 -0.642800 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.203871D+00 MO Center= 1.7D-05, 1.6D-02, 1.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.926815 1 Pt px 13 1.417342 1 Pt px 52 1.327534 2 S s 89 -1.327536 3 S s 59 1.050539 2 S s 96 -1.050539 3 S s 51 -0.801192 2 S s 78 0.797539 2 S dxx 88 0.801193 3 S s 115 -0.797540 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.352459D+00 MO Center= 1.6D-05, 1.3D-02, 1.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.524186 1 Pt s 4 -4.557352 1 Pt s 28 -3.368626 1 Pt dyy 30 -3.368628 1 Pt dzz 52 -2.483790 2 S s 89 -2.483789 3 S s 6 1.731741 1 Pt s 66 -1.727649 2 S px 103 1.727649 3 S px 34 -1.487901 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.506748D+00 MO Center= 1.8D-05, 9.9D-03, 9.5D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.130147 1 Pt px 40 -3.985819 1 Pt fxyy 42 -3.985822 1 Pt fxzz 37 -2.959951 1 Pt fxxx 10 -1.799510 1 Pt px 16 -0.815846 1 Pt px 66 0.661480 2 S px 103 0.661481 3 S px 78 0.647352 2 S dxx 115 -0.647352 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.547615D+00 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.881419 1 Pt s 25 -6.322476 1 Pt dxx 28 -5.563649 1 Pt dyy 30 -5.563648 1 Pt dzz 3 -4.509664 1 Pt s 31 -3.308468 1 Pt dxx 6 2.208933 1 Pt s 34 -2.177593 1 Pt dyy 36 -2.177593 1 Pt dzz 52 1.204113 2 S s Vector 103 Occ=0.000000D+00 E= 3.569741D+00 MO Center= 4.2D-05, 1.7D-02, 1.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.030985 1 Pt s 6 5.964353 1 Pt s 51 5.529890 2 S s 88 5.529948 3 S s 52 5.319197 2 S s 89 5.319260 3 S s 4 -4.496371 1 Pt s 28 -2.748983 1 Pt dyy 30 -2.748984 1 Pt dzz 31 -2.625426 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.585612D+00 MO Center= -7.7D-06, 1.7D-02, 1.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.764456 2 S s 89 -5.764399 3 S s 51 5.409504 2 S s 88 -5.409444 3 S s 81 -2.603993 2 S dyy 83 -2.603992 2 S dzz 118 2.603966 3 S dyy 120 2.603966 3 S dzz 78 -2.492356 2 S dxx 115 2.492329 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.196136D+01 MO Center= 3.9D-05, 1.7D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646975 2 S s 88 3.647008 3 S s 5 2.670260 1 Pt s 6 2.475149 1 Pt s 52 2.411202 2 S s 89 2.411227 3 S s 49 -2.251705 2 S s 86 -2.251726 3 S s 4 -1.861047 1 Pt s 72 -1.687921 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.197911D+01 MO Center= -4.5D-06, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627269 2 S s 88 -3.627235 3 S s 52 2.584288 2 S s 89 -2.584265 3 S s 49 -2.252787 2 S s 86 2.252766 3 S s 72 -1.708319 2 S dxx 109 1.708303 3 S dxx 75 -1.698955 2 S dyy 77 -1.698955 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.314686D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.032892 1 Pt s 3 -13.985606 1 Pt s 19 -11.333208 1 Pt dxx 22 -11.375541 1 Pt dyy 24 -11.375541 1 Pt dzz 2 -6.332351 1 Pt s 1 2.405058 1 Pt s 5 1.783577 1 Pt s 25 -0.840499 1 Pt dxx 6 -0.809972 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.698264D+01 MO Center= 6.1D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700910 2 S pz 95 -0.700923 3 S pz 57 0.673589 2 S py 94 0.673601 3 S py 55 0.617583 2 S pz 92 0.617594 3 S pz 54 -0.593509 2 S py 91 -0.593521 3 S py 65 0.479314 2 S pz 102 0.479324 3 S pz Vector 109 Occ=0.000000D+00 E= 1.698264D+01 MO Center= 6.3D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700895 2 S py 94 0.700909 3 S py 58 0.673574 2 S pz 95 0.673587 3 S pz 54 -0.617569 2 S py 91 -0.617581 3 S py 55 -0.593496 2 S pz 92 -0.593508 3 S pz 64 -0.479304 2 S py 101 -0.479314 3 S py Vector 110 Occ=0.000000D+00 E= 1.699203D+01 MO Center= -2.7D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701177 2 S pz 95 0.701164 3 S pz 57 0.674429 2 S py 94 -0.674417 3 S py 55 0.617402 2 S pz 92 -0.617391 3 S pz 54 -0.593850 2 S py 91 0.593839 3 S py 65 0.481431 2 S pz 102 -0.481422 3 S pz Vector 111 Occ=0.000000D+00 E= 1.699203D+01 MO Center= -2.9D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701173 2 S py 94 -0.701159 3 S py 58 0.674425 2 S pz 95 -0.674412 3 S pz 54 -0.617398 2 S py 91 0.617386 3 S py 55 -0.593846 2 S pz 92 0.593834 3 S pz 64 -0.481429 2 S py 101 0.481419 3 S py Vector 112 Occ=0.000000D+00 E= 1.714305D+01 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984372 2 S px 93 0.984373 3 S px 53 -0.857933 2 S px 90 -0.857933 3 S px 63 -0.721212 2 S px 100 -0.721213 3 S px 66 0.504421 2 S px 103 0.504421 3 S px 13 0.395165 1 Pt px 69 -0.274961 2 S px Vector 113 Occ=0.000000D+00 E= 1.735518D+01 MO Center= 1.6D-05, 1.7D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001747 2 S px 93 1.001746 3 S px 31 0.915116 1 Pt dxx 52 -0.878091 2 S s 89 -0.878092 3 S s 53 0.859872 2 S px 90 -0.859871 3 S px 63 0.806211 2 S px 100 -0.806210 3 S px 66 -0.771485 2 S px Vector 114 Occ=0.000000D+00 E= 4.932316D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100333 1 Pt pz 11 2.985185 1 Pt py 9 2.351183 1 Pt pz 8 -2.263859 1 Pt py 44 2.014480 1 Pt fyyz 46 2.014488 1 Pt fzzz 39 2.000875 1 Pt fxxz 43 -1.939669 1 Pt fyyy 45 -1.939660 1 Pt fyzz 38 -1.926561 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.932322D+01 MO Center= 1.7D-05, 9.4D-03, 9.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100323 1 Pt py 12 2.985175 1 Pt pz 8 -2.351183 1 Pt py 9 -2.263859 1 Pt pz 43 -2.014507 1 Pt fyyy 45 -2.014499 1 Pt fyzz 38 -2.000883 1 Pt fxxy 44 -1.939679 1 Pt fyyz 46 -1.939688 1 Pt fzzz 39 -1.926570 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.027078D+01 MO Center= 1.7D-05, 9.3D-03, 9.0D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121209 1 Pt px 13 3.337966 1 Pt px 7 -3.274284 1 Pt px 40 -3.156723 1 Pt fxyy 42 -3.156724 1 Pt fxzz 37 -3.048914 1 Pt fxxx 16 -0.443214 1 Pt px 59 -0.345194 2 S s 96 0.345194 3 S s 52 0.236626 2 S s Vector 117 Occ=0.000000D+00 E= 7.954153D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390859 1 Pt s 2 -9.888141 1 Pt s 19 -9.581372 1 Pt dxx 22 -9.593669 1 Pt dyy 24 -9.593669 1 Pt dzz 3 -9.030081 1 Pt s 1 4.699742 1 Pt s 5 -1.058520 1 Pt s 6 -0.705676 1 Pt s 31 0.329868 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942238D+02 MO Center= 4.2D-05, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378220 2 S s 85 1.378235 3 S s 49 -1.226921 2 S s 86 -1.226934 3 S s 47 -1.098516 2 S s 84 -1.098528 3 S s 51 0.832388 2 S s 88 0.832397 3 S s 5 0.612528 1 Pt s 50 0.610475 2 S s Vector 119 Occ=0.000000D+00 E= 1.942410D+02 MO Center= -7.9D-06, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378387 2 S s 85 -1.378373 3 S s 49 -1.227784 2 S s 86 1.227771 3 S s 47 -1.098560 2 S s 84 1.098548 3 S s 51 0.827513 2 S s 88 -0.827504 3 S s 50 0.607843 2 S s 87 -0.607836 3 S s Vector 120 Occ=0.000000D+00 E= 2.981048D+02 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.693026 1 Pt s 2 -4.558474 1 Pt s 19 -3.884722 1 Pt dxx 22 -3.888937 1 Pt dyy 24 -3.888937 1 Pt dzz 3 -3.531489 1 Pt s 1 3.417784 1 Pt s 5 -0.514889 1 Pt s 6 -0.286114 1 Pt s 28 0.152744 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.913774D+01 MO Center= 1.9D+00, 1.7D-02, 1.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.626601 3 S s 84 0.393644 3 S s 48 -0.187875 2 S s 47 -0.118027 2 S s Vector 2 Occ=1.000000D+00 E=-8.913774D+01 MO Center= -1.9D+00, 1.7D-02, 1.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.626601 2 S s 47 0.393644 2 S s 85 0.187876 3 S s 84 0.118027 3 S s Vector 3 Occ=1.000000D+00 E=-8.218223D+00 MO Center= 2.8D-01, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.442368 3 S s 50 -0.392102 2 S s 86 0.389847 3 S s 49 -0.345556 2 S s 85 -0.239871 3 S s 48 0.212619 2 S s 84 -0.089502 3 S s 47 0.079334 2 S s Vector 4 Occ=1.000000D+00 E=-8.218222D+00 MO Center= -2.8D-01, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.442437 2 S s 87 0.392180 3 S s 49 0.389856 2 S s 86 0.345565 3 S s 48 -0.239872 2 S s 85 -0.212621 3 S s 47 -0.089502 2 S s 84 -0.079334 3 S s Vector 5 Occ=1.000000D+00 E=-6.175699D+00 MO Center= 5.2D-02, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.505706 3 S px 56 0.494579 2 S px 90 -0.270429 3 S px 53 0.264481 2 S px 100 -0.042937 3 S px 63 0.042007 2 S px Vector 6 Occ=1.000000D+00 E=-6.175691D+00 MO Center= -5.2D-02, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.505819 2 S px 93 0.494695 3 S px 53 0.270419 2 S px 90 0.264470 3 S px 63 0.042283 2 S px 100 0.041338 3 S px Vector 7 Occ=1.000000D+00 E=-6.174184D+00 MO Center= 6.1D-01, 1.7D-02, 1.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.402258 3 S py 95 0.392999 3 S pz 57 -0.307690 2 S py 58 -0.300703 2 S pz 91 0.214496 3 S py 92 0.209559 3 S pz 54 -0.164070 2 S py 55 -0.160344 2 S pz 101 0.033508 3 S py 102 0.032736 3 S pz Vector 8 Occ=1.000000D+00 E=-6.174184D+00 MO Center= 5.6D-01, 1.7D-02, 1.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.398632 3 S pz 94 0.389565 3 S py 58 0.312387 2 S pz 57 -0.305151 2 S py 92 -0.212563 3 S pz 91 0.207728 3 S py 55 0.166575 2 S pz 54 -0.162716 2 S py 102 -0.033206 3 S pz 101 0.032451 3 S py Vector 9 Occ=1.000000D+00 E=-6.174183D+00 MO Center= -6.1D-01, 1.7D-02, 1.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.402166 2 S py 58 0.393101 2 S pz 94 0.307603 3 S py 95 0.300802 3 S pz 54 0.214445 2 S py 55 0.209611 2 S pz 91 0.164020 3 S py 92 0.160394 3 S pz 64 0.033479 2 S py 65 0.032724 2 S pz Vector 10 Occ=1.000000D+00 E=-6.174183D+00 MO Center= -5.6D-01, 1.7D-02, 1.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.398540 2 S pz 57 0.389668 2 S py 95 -0.312302 3 S pz 94 0.305250 3 S py 55 -0.212511 2 S pz 54 0.207780 2 S py 92 -0.166526 3 S pz 91 0.162766 3 S py 65 -0.033177 2 S pz 64 0.032438 2 S py Vector 11 Occ=1.000000D+00 E=-4.217629D+00 MO Center= 1.7D-05, 9.3D-03, 9.0D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.031013 1 Pt s 2 -0.899749 1 Pt s 1 0.304430 1 Pt s 4 0.304873 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.466314D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.355300 1 Pt py 12 0.341929 1 Pt pz 8 0.330613 1 Pt py 9 0.318172 1 Pt pz 14 0.083669 1 Pt py 15 0.080521 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.466299D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.355300 1 Pt pz 11 -0.341929 1 Pt py 9 0.330613 1 Pt pz 8 -0.318172 1 Pt py 15 0.083671 1 Pt pz 14 -0.080522 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.441820D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489060 1 Pt px 7 0.457655 1 Pt px 13 0.124061 1 Pt px Vector 15 Occ=1.000000D+00 E=-8.986240D-01 MO Center= 3.5D-05, 1.6D-02, 1.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.460454 2 S s 88 0.460458 3 S s 50 -0.238279 2 S s 87 -0.238281 3 S s 52 0.210910 2 S s 89 0.210911 3 S s 49 -0.152681 2 S s 86 -0.152682 3 S s 3 -0.148512 1 Pt s 25 0.125726 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-8.751967D-01 MO Center= -5.9D-07, 1.7D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.492886 2 S s 88 -0.492882 3 S s 50 -0.253422 2 S s 87 0.253420 3 S s 52 0.216701 2 S s 89 -0.216699 3 S s 49 -0.162529 2 S s 86 0.162527 3 S s 10 0.082765 1 Pt px 48 0.074629 2 S s Vector 17 Occ=1.000000D+00 E=-6.176664D-01 MO Center= 2.1D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.415653 1 Pt dxx 25 0.294970 1 Pt dxx 66 0.276565 2 S px 103 -0.276565 3 S px 22 -0.216915 1 Pt dyy 24 -0.216911 1 Pt dzz 51 -0.170533 2 S s 88 -0.170533 3 S s 3 -0.158048 1 Pt s 63 0.143099 2 S px Vector 18 Occ=1.000000D+00 E=-5.750523D-01 MO Center= 2.1D-05, 9.6D-03, 9.3D-03, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.228120 1 Pt dyz 29 0.591900 1 Pt dyz 35 0.174506 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-5.652295D-01 MO Center= 1.2D-05, 1.1D-02, 1.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.756210 1 Pt dxy 21 0.727744 1 Pt dxz 26 0.400138 1 Pt dxy 27 0.385076 1 Pt dxz 32 0.142491 1 Pt dxy 33 0.137127 1 Pt dxz 67 -0.106039 2 S py 104 0.106038 3 S py 68 -0.102047 2 S pz 105 0.102046 3 S pz Vector 20 Occ=1.000000D+00 E=-5.652164D-01 MO Center= 1.9D-05, 1.1D-02, 1.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.756244 1 Pt dxz 20 0.727777 1 Pt dxy 27 -0.400156 1 Pt dxz 26 0.385093 1 Pt dxy 33 -0.142502 1 Pt dxz 32 0.137138 1 Pt dxy 68 0.106079 2 S pz 105 -0.106079 3 S pz 67 -0.102086 2 S py 104 0.102086 3 S py Vector 21 Occ=1.000000D+00 E=-5.457794D-01 MO Center= 1.6D-05, 9.8D-03, 9.4D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606458 1 Pt dyy 24 -0.606458 1 Pt dzz 28 0.298253 1 Pt dyy 30 -0.298252 1 Pt dzz 34 0.097871 1 Pt dyy 36 -0.097870 1 Pt dzz 23 -0.046528 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-5.105997D-01 MO Center= 1.7D-05, 1.5D-02, 1.5D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.428706 2 S px 103 0.428706 3 S px 63 0.208190 2 S px 100 0.208190 3 S px 69 0.182094 2 S px 106 0.182094 3 S px 10 0.170430 1 Pt px 56 -0.142460 2 S px 93 -0.142460 3 S px 16 -0.135503 1 Pt px Vector 23 Occ=1.000000D+00 E=-5.040647D-01 MO Center= 1.4D-05, 1.3D-02, 1.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459205 1 Pt s 5 -0.460839 1 Pt s 19 0.455330 1 Pt dxx 2 -0.262478 1 Pt s 22 -0.207170 1 Pt dyy 24 -0.207177 1 Pt dzz 25 0.187231 1 Pt dxx 6 -0.181603 1 Pt s 28 -0.158153 1 Pt dyy 30 -0.158156 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-4.103181D-01 MO Center= 2.6D-05, 1.4D-02, 1.4D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291354 2 S py 104 0.291356 3 S py 68 0.280707 2 S pz 105 0.280708 3 S pz 70 0.172774 2 S py 107 0.172775 3 S py 71 0.166460 2 S pz 108 0.166461 3 S pz 64 0.139603 2 S py 101 0.139604 3 S py Vector 25 Occ=0.000000D+00 E=-4.103176D-01 MO Center= 2.3D-05, 1.6D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.291366 2 S pz 105 -0.291367 3 S pz 67 0.280717 2 S py 104 0.280718 3 S py 71 -0.172793 2 S pz 108 -0.172793 3 S pz 70 0.166478 2 S py 107 0.166478 3 S py 65 -0.139606 2 S pz 102 -0.139607 3 S pz Vector 26 Occ=0.000000D+00 E=-3.672482D-01 MO Center= 9.1D-06, 1.6D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.413949 1 Pt dxy 21 0.397894 1 Pt dxz 67 0.287529 2 S py 104 -0.287528 3 S py 68 0.276378 2 S pz 105 -0.276377 3 S pz 26 0.192982 1 Pt dxy 27 0.185497 1 Pt dxz 70 0.185270 2 S py 107 -0.185269 3 S py Vector 27 Occ=0.000000D+00 E=-3.672462D-01 MO Center= 1.1D-05, 1.6D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.413952 1 Pt dxz 20 0.397898 1 Pt dxy 68 -0.287543 2 S pz 105 0.287542 3 S pz 67 0.276391 2 S py 104 -0.276390 3 S py 27 -0.192981 1 Pt dxz 26 0.185497 1 Pt dxy 71 -0.185279 2 S pz 108 0.185279 3 S pz Vector 28 Occ=0.000000D+00 E=-2.082717D-01 MO Center= 1.7D-05, -7.5D-05, -7.2D-05, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.349922 1 Pt s 5 0.747304 1 Pt s 19 0.356435 1 Pt dxx 69 -0.354503 2 S px 106 0.354502 3 S px 66 -0.313597 2 S px 103 0.313596 3 S px 3 -0.310261 1 Pt s 52 -0.301176 2 S s 89 -0.301176 3 S s Vector 29 Occ=0.000000D+00 E=-1.751941D-01 MO Center= 1.7D-05, 9.5D-03, 9.1D-03, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.764856 1 Pt pz 17 0.736205 1 Pt py 15 -0.240816 1 Pt pz 14 0.231795 1 Pt py 12 0.200752 1 Pt pz 11 -0.193232 1 Pt py 71 0.161848 2 S pz 108 0.161848 3 S pz 70 -0.155785 2 S py 107 -0.155785 3 S py Vector 30 Occ=0.000000D+00 E=-1.751880D-01 MO Center= 1.8D-05, 2.4D-02, 2.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.764781 1 Pt py 18 0.736132 1 Pt pz 14 0.240770 1 Pt py 15 0.231751 1 Pt pz 11 -0.200715 1 Pt py 12 -0.193196 1 Pt pz 70 -0.161832 2 S py 107 -0.161832 3 S py 71 -0.155770 2 S pz 108 -0.155770 3 S pz Vector 31 Occ=0.000000D+00 E=-1.142679D-01 MO Center= 2.5D-05, 1.0D-02, 1.0D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.480243 2 S s 96 -1.480249 3 S s 16 0.477683 1 Pt px 52 -0.375931 2 S s 89 0.375932 3 S s 69 0.312335 2 S px 106 0.312337 3 S px 51 -0.243792 2 S s 88 0.243792 3 S s 50 0.093707 2 S s Vector 32 Occ=0.000000D+00 E=-1.062112D-01 MO Center= 9.6D-06, 1.5D-02, 1.4D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.447411 2 S s 96 1.447406 3 S s 4 -0.770694 1 Pt s 31 -0.760322 1 Pt dxx 34 -0.557172 1 Pt dyy 36 -0.557172 1 Pt dzz 69 0.463350 2 S px 106 -0.463349 3 S px 3 0.439978 1 Pt s 28 -0.439953 1 Pt dyy Vector 33 Occ=0.000000D+00 E=-6.636277D-02 MO Center= 3.6D-05, -1.8D-02, -1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.874963 2 S py 98 0.874965 3 S py 62 0.821477 2 S pz 99 0.821479 3 S pz 17 -0.599786 1 Pt py 18 -0.563126 1 Pt pz 70 -0.265766 2 S py 107 -0.265767 3 S py 71 -0.249519 2 S pz 108 -0.249519 3 S pz Vector 34 Occ=0.000000D+00 E=-6.635535D-02 MO Center= 2.2D-05, 2.1D-02, 1.9D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.876900 2 S pz 99 -0.876902 3 S pz 61 0.823392 2 S py 98 0.823393 3 S py 18 0.600931 1 Pt pz 17 -0.564258 1 Pt py 71 0.266379 2 S pz 108 0.266380 3 S pz 70 -0.250126 2 S py 107 -0.250126 3 S py Vector 35 Occ=0.000000D+00 E=-6.454671D-02 MO Center= 4.4D-06, 6.2D-02, 6.0D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.383705 2 S px 97 1.383700 3 S px 6 1.328293 1 Pt s 69 0.449456 2 S px 106 -0.449458 3 S px 59 -0.359259 2 S s 96 -0.359250 3 S s 52 0.295466 2 S s 89 0.295469 3 S s 66 0.152716 2 S px Vector 36 Occ=0.000000D+00 E=-5.555888D-02 MO Center= 2.3D-05, 1.6D-02, 1.6D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.870051 2 S py 98 -0.870052 3 S py 62 0.810487 2 S pz 99 -0.810488 3 S pz 70 -0.323869 2 S py 107 0.323869 3 S py 71 -0.301693 2 S pz 108 0.301693 3 S pz 67 -0.116933 2 S py 104 0.116933 3 S py Vector 37 Occ=0.000000D+00 E=-5.555330D-02 MO Center= 1.2D-05, 1.7D-02, 1.7D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.870322 2 S pz 99 0.870320 3 S pz 61 0.810758 2 S py 98 -0.810756 3 S py 71 0.324047 2 S pz 108 -0.324047 3 S pz 70 -0.301873 2 S py 107 0.301873 3 S py 68 0.116973 2 S pz 105 -0.116973 3 S pz Vector 38 Occ=0.000000D+00 E=-4.932979D-02 MO Center= 3.5D-06, 2.9D-02, 2.8D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.919389 2 S s 96 -1.919388 3 S s 60 1.778425 2 S px 97 1.778421 3 S px 16 1.583504 1 Pt px 78 -0.155714 2 S dxx 115 0.155714 3 S dxx 66 -0.147180 2 S px 103 -0.147180 3 S px 69 0.091690 2 S px Vector 39 Occ=0.000000D+00 E= 3.135112D-02 MO Center= 1.8D-05, -5.7D-03, -5.5D-03, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.233743 1 Pt px 59 4.675591 2 S s 96 -4.675586 3 S s 69 1.790965 2 S px 106 1.790965 3 S px 52 1.513799 2 S s 89 -1.513799 3 S s 60 0.928418 2 S px 97 0.928415 3 S px 78 -0.214086 2 S dxx Vector 40 Occ=0.000000D+00 E= 4.689358D-02 MO Center= 1.8D-05, 1.0D-02, 9.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.837003 1 Pt dyz 29 -0.569240 1 Pt dyz 23 -0.448661 1 Pt dyz 82 0.313972 2 S dyz 119 0.313972 3 S dyz 76 0.074129 2 S dyz 113 0.074129 3 S dyz 34 0.036632 1 Pt dyy 36 -0.033840 1 Pt dzz Vector 41 Occ=0.000000D+00 E= 4.865146D-02 MO Center= 1.7D-05, 1.3D-03, 1.2D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.539931 1 Pt s 59 -6.094536 2 S s 96 -6.094539 3 S s 60 -3.274398 2 S px 97 3.274399 3 S px 4 -3.226601 1 Pt s 34 -2.981539 1 Pt dyy 36 -2.981568 1 Pt dzz 31 -2.685503 1 Pt dxx 25 -1.636745 1 Pt dxx Vector 42 Occ=0.000000D+00 E= 5.068737D-02 MO Center= 1.8D-05, 1.0D-02, 9.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.917691 1 Pt dyy 36 -0.917701 1 Pt dzz 28 -0.295239 1 Pt dyy 30 0.295235 1 Pt dzz 22 -0.227293 1 Pt dyy 24 0.227294 1 Pt dzz 81 0.160383 2 S dyy 83 -0.160383 2 S dzz 118 0.160383 3 S dyy 120 -0.160383 3 S dzz Vector 43 Occ=0.000000D+00 E= 8.404421D-02 MO Center= 1.8D-05, 1.2D-02, 1.2D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.489315 1 Pt dxz 32 1.433671 1 Pt dxy 71 -0.498630 2 S pz 108 0.498630 3 S pz 70 0.480000 2 S py 107 -0.480000 3 S py 27 0.422737 1 Pt dxz 26 -0.406942 1 Pt dxy 21 0.375524 1 Pt dxz 20 -0.361493 1 Pt dxy Vector 44 Occ=0.000000D+00 E= 8.405624D-02 MO Center= 1.8D-05, 2.1D-02, 2.0D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.489335 1 Pt dxy 33 1.433690 1 Pt dxz 70 0.498567 2 S py 107 -0.498567 3 S py 71 0.479939 2 S pz 108 -0.479939 3 S pz 26 -0.422676 1 Pt dxy 27 -0.406884 1 Pt dxz 20 -0.375426 1 Pt dxy 21 -0.361399 1 Pt dxz Vector 45 Occ=0.000000D+00 E= 1.231070D-01 MO Center= 2.5D-05, 1.9D-02, 1.9D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.044128 1 Pt s 52 -3.185859 2 S s 89 -3.185863 3 S s 69 -2.802191 2 S px 106 2.802196 3 S px 60 1.879729 2 S px 97 -1.879737 3 S px 31 1.584534 1 Pt dxx 4 -1.336346 1 Pt s 25 -0.873912 1 Pt dxx Vector 46 Occ=0.000000D+00 E= 1.399434D-01 MO Center= 8.2D-06, 1.6D-02, 1.5D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.251582 2 S px 97 2.251576 3 S px 59 1.866105 2 S s 96 -1.866104 3 S s 69 -1.669294 2 S px 106 -1.669285 3 S px 16 1.268803 1 Pt px 52 -0.926882 2 S s 89 0.926871 3 S s 13 -0.759852 1 Pt px Vector 47 Occ=0.000000D+00 E= 1.532068D-01 MO Center= 2.3D-05, 1.7D-02, 1.6D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 -1.271822 2 S pz 108 -1.271826 3 S pz 70 1.264182 2 S py 107 1.264186 3 S py 62 0.787544 2 S pz 99 0.787547 3 S pz 61 -0.782816 2 S py 98 -0.782819 3 S py 68 0.464771 2 S pz 105 0.464773 3 S pz Vector 48 Occ=0.000000D+00 E= 1.532089D-01 MO Center= 2.4D-05, 2.9D-02, 2.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.271681 2 S py 107 1.271686 3 S py 71 1.264051 2 S pz 108 1.264056 3 S pz 61 -0.787565 2 S py 98 -0.787569 3 S py 62 -0.782837 2 S pz 99 -0.782841 3 S pz 67 -0.464704 2 S py 104 -0.464706 3 S py Vector 49 Occ=0.000000D+00 E= 1.733741D-01 MO Center= 2.8D-05, 1.9D-02, 1.8D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.501547 1 Pt s 4 -4.662216 1 Pt s 31 -3.589144 1 Pt dxx 34 -2.324640 1 Pt dyy 36 -2.324638 1 Pt dzz 6 2.253291 1 Pt s 28 -2.219860 1 Pt dyy 30 -2.219861 1 Pt dzz 25 -2.073001 1 Pt dxx 52 -1.600566 2 S s Vector 50 Occ=0.000000D+00 E= 1.769535D-01 MO Center= 1.1D-05, 1.8D-02, 1.7D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.461889 2 S py 107 -1.461885 3 S py 71 -1.404238 2 S pz 108 1.404235 3 S pz 61 -1.119256 2 S py 98 1.119254 3 S py 62 1.075120 2 S pz 99 -1.075118 3 S pz 67 -0.496901 2 S py 104 0.496899 3 S py Vector 51 Occ=0.000000D+00 E= 1.769556D-01 MO Center= 1.1D-05, 2.2D-02, 2.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.461831 2 S pz 108 -1.461827 3 S pz 70 1.404173 2 S py 107 -1.404169 3 S py 62 -1.119195 2 S pz 99 1.119190 3 S pz 61 -1.075049 2 S py 98 1.075045 3 S py 68 -0.496880 2 S pz 105 0.496879 3 S pz Vector 52 Occ=0.000000D+00 E= 1.982649D-01 MO Center= -7.5D-06, 2.2D-02, 2.2D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.475981 1 Pt px 59 2.129866 2 S s 96 -2.129865 3 S s 69 1.617534 2 S px 106 1.617526 3 S px 52 -1.121263 2 S s 89 1.121220 3 S s 78 0.665150 2 S dxx 115 -0.665142 3 S dxx 13 -0.522048 1 Pt px Vector 53 Occ=0.000000D+00 E= 2.018311D-01 MO Center= 4.0D-06, 1.7D-02, 1.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.092841 2 S dyz 119 -1.092823 3 S dyz 76 0.239175 2 S dyz 113 -0.239171 3 S dyz 41 -0.156949 1 Pt fxyz Vector 54 Occ=0.000000D+00 E= 2.019575D-01 MO Center= 6.7D-06, 1.7D-02, 1.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.546437 2 S dyy 83 -0.546438 2 S dzz 118 -0.546430 3 S dyy 120 0.546430 3 S dzz 75 0.119626 2 S dyy 77 -0.119626 2 S dzz 112 -0.119624 3 S dyy 114 0.119624 3 S dzz 40 -0.076782 1 Pt fxyy 42 0.076782 1 Pt fxzz Vector 55 Occ=0.000000D+00 E= 2.024616D-01 MO Center= 5.2D-05, 1.2D-02, 1.1D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.783098 1 Pt py 18 0.751920 1 Pt pz 79 -0.702784 2 S dxy 116 0.702774 3 S dxy 80 -0.674803 2 S dxz 117 0.674794 3 S dxz 14 -0.620974 1 Pt py 15 -0.596250 1 Pt pz 11 0.238954 1 Pt py 12 0.229440 1 Pt pz Vector 56 Occ=0.000000D+00 E= 2.024694D-01 MO Center= 3.5D-05, 1.4D-02, 1.4D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.783059 1 Pt pz 17 0.751882 1 Pt py 80 0.703062 2 S dxz 117 -0.703053 3 S dxz 79 -0.675071 2 S dxy 116 0.675063 3 S dxy 15 0.621161 1 Pt pz 14 -0.596431 1 Pt py 12 -0.239021 1 Pt pz 11 0.229505 1 Pt py Vector 57 Occ=0.000000D+00 E= 2.437702D-01 MO Center= 9.2D-06, 1.8D-02, 1.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.061056 2 S dyz 119 1.061052 3 S dyz 35 -0.898805 1 Pt dyz 76 0.239368 2 S dyz 113 0.239367 3 S dyz 29 0.221730 1 Pt dyz 23 0.156030 1 Pt dyz Vector 58 Occ=0.000000D+00 E= 2.443568D-01 MO Center= 9.4D-06, 1.8D-02, 1.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.529508 2 S dyy 83 -0.529509 2 S dzz 118 0.529506 3 S dyy 120 -0.529507 3 S dzz 34 -0.457120 1 Pt dyy 36 0.457117 1 Pt dzz 75 0.119482 2 S dyy 77 -0.119482 2 S dzz 112 0.119482 3 S dyy 114 -0.119482 3 S dzz Vector 59 Occ=0.000000D+00 E= 3.513189D-01 MO Center= 4.1D-05, 2.0D-03, 1.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.748206 1 Pt s 5 8.922884 1 Pt s 4 -7.995266 1 Pt s 34 -6.193686 1 Pt dyy 36 -6.193692 1 Pt dzz 59 -5.478447 2 S s 96 -5.478321 3 S s 31 -4.902946 1 Pt dxx 25 -3.836433 1 Pt dxx 52 3.754674 2 S s Vector 60 Occ=0.000000D+00 E= 3.587122D-01 MO Center= -1.1D-05, -4.2D-03, -4.0D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.891255 1 Pt px 52 7.805088 2 S s 89 -7.804901 3 S s 59 3.580186 2 S s 96 -3.580482 3 S s 69 2.748485 2 S px 106 2.748438 3 S px 51 -2.079200 2 S s 88 2.079141 3 S s 81 -1.339254 2 S dyy Vector 61 Occ=0.000000D+00 E= 3.711324D-01 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.954005 1 Pt pz 14 1.882088 1 Pt py 12 0.817794 1 Pt pz 11 -0.787695 1 Pt py 18 0.689289 1 Pt pz 17 -0.663920 1 Pt py 39 0.476887 1 Pt fxxz 62 -0.475640 2 S pz 99 -0.475640 3 S pz 38 -0.459335 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 3.711764D-01 MO Center= 2.0D-05, 4.1D-03, 4.0D-03, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.950906 1 Pt py 15 1.879109 1 Pt pz 6 -1.303032 1 Pt s 11 -0.816476 1 Pt py 12 -0.786428 1 Pt pz 17 -0.688983 1 Pt py 18 -0.663626 1 Pt pz 5 -0.578579 1 Pt s 4 0.491358 1 Pt s 38 -0.476052 1 Pt fxxy Vector 63 Occ=0.000000D+00 E= 4.263848D-01 MO Center= 1.6D-05, 1.2D-02, 1.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.066546 1 Pt dxz 32 1.989292 1 Pt dxy 71 -0.914313 2 S pz 108 0.914313 3 S pz 70 0.880133 2 S py 107 -0.880133 3 S py 80 -0.842034 2 S dxz 117 -0.842033 3 S dxz 79 0.810556 2 S dxy 116 0.810556 3 S dxy Vector 64 Occ=0.000000D+00 E= 4.264239D-01 MO Center= 1.7D-05, 2.3D-02, 2.2D-02, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.066909 1 Pt dxy 33 1.989641 1 Pt dxz 70 0.913865 2 S py 107 -0.913865 3 S py 71 0.879702 2 S pz 108 -0.879702 3 S pz 79 0.841840 2 S dxy 116 0.841839 3 S dxy 80 0.810369 2 S dxz 117 0.810369 3 S dxz Vector 65 Occ=0.000000D+00 E= 4.424475D-01 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.645055 1 Pt s 4 -3.727854 1 Pt s 31 -3.510210 1 Pt dxx 6 2.961780 1 Pt s 28 -1.707057 1 Pt dyy 30 -1.707057 1 Pt dzz 34 -1.371963 1 Pt dyy 36 -1.371966 1 Pt dzz 25 -1.230046 1 Pt dxx 69 -0.549265 2 S px Vector 66 Occ=0.000000D+00 E= 5.562610D-01 MO Center= 1.7D-05, 9.5D-03, 9.1D-03, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -9.024118 2 S s 89 -9.024116 3 S s 31 8.436793 1 Pt dxx 6 -3.758979 1 Pt s 5 3.572098 1 Pt s 69 -3.284222 2 S px 106 3.284220 3 S px 60 1.652037 2 S px 97 -1.652037 3 S px 51 1.625739 2 S s Vector 67 Occ=0.000000D+00 E= 7.256373D-01 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.500146 1 Pt px 52 3.233883 2 S s 89 -3.233885 3 S s 69 1.618195 2 S px 106 1.618196 3 S px 10 -1.325311 1 Pt px 16 1.299533 1 Pt px 51 -1.076738 2 S s 88 1.076738 3 S s 37 -0.841683 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 9.271274D-01 MO Center= 1.7D-05, 9.1D-03, 8.7D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.287984 1 Pt s 4 -23.629550 1 Pt s 6 15.053480 1 Pt s 25 -12.434680 1 Pt dxx 28 -12.064071 1 Pt dyy 30 -12.064072 1 Pt dzz 31 -9.542511 1 Pt dxx 34 -8.460365 1 Pt dyy 36 -8.460365 1 Pt dzz 3 4.601431 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.088141D+00 MO Center= 1.8D-05, 9.7D-03, 9.3D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.892704 1 Pt dyz 23 -1.889274 1 Pt dyz 35 -1.391898 1 Pt dyz 28 0.055612 1 Pt dyy 30 -0.055351 1 Pt dzz 82 0.039806 2 S dyz 119 0.039806 3 S dyz 22 -0.036260 1 Pt dyy 24 0.036212 1 Pt dzz 34 -0.026639 1 Pt dyy Vector 70 Occ=0.000000D+00 E= 1.104843D+00 MO Center= 1.7D-05, 9.7D-03, 9.4D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.443229 1 Pt dyy 30 -1.443227 1 Pt dzz 22 -0.948755 1 Pt dyy 24 0.948755 1 Pt dzz 34 -0.690531 1 Pt dyy 36 0.690533 1 Pt dzz 29 -0.110723 1 Pt dyz 23 0.072788 1 Pt dyz 35 0.052977 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.140849D+00 MO Center= 2.4D-05, 3.6D-03, 3.5D-03, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.559985 2 S s 89 -5.560003 3 S s 16 3.521039 1 Pt px 81 -1.766333 2 S dyy 83 -1.766333 2 S dzz 118 1.766338 3 S dyy 120 1.766339 3 S dzz 78 -1.602271 2 S dxx 115 1.602276 3 S dxx 69 1.231529 2 S px Vector 72 Occ=0.000000D+00 E= 1.147906D+00 MO Center= 1.8D-05, 1.2D-02, 1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.145395 1 Pt dxz 26 2.064808 1 Pt dxy 21 1.349599 1 Pt dxz 33 1.319731 1 Pt dxz 20 -1.298905 1 Pt dxy 32 -1.270159 1 Pt dxy 68 0.212534 2 S pz 105 -0.212535 3 S pz 65 -0.205608 2 S pz 102 0.205609 3 S pz Vector 73 Occ=0.000000D+00 E= 1.147945D+00 MO Center= 9.5D-06, 2.5D-02, 2.4D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.139912 1 Pt dxy 27 2.059533 1 Pt dxz 20 -1.345936 1 Pt dxy 32 -1.317248 1 Pt dxy 21 -1.295380 1 Pt dxz 33 -1.267770 1 Pt dxz 52 -0.380389 2 S s 89 0.380332 3 S s 16 -0.282049 1 Pt px 67 -0.212247 2 S py Vector 74 Occ=0.000000D+00 E= 1.160718D+00 MO Center= 2.2D-05, 1.0D-02, 9.8D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.774085 1 Pt fyyz 45 1.602170 1 Pt fyzz 38 -0.631365 1 Pt fxxy 39 -0.608175 1 Pt fxxz 46 -0.386330 1 Pt fzzz 43 -0.321207 1 Pt fyyy 64 0.130561 2 S py 67 -0.130747 2 S py 101 0.130568 3 S py 104 -0.130755 3 S py Vector 75 Occ=0.000000D+00 E= 1.160725D+00 MO Center= 1.6D-05, 9.3D-03, 9.0D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.774283 1 Pt fyzz 44 -1.602323 1 Pt fyyz 39 0.630707 1 Pt fxxz 38 -0.607543 1 Pt fxxy 43 -0.386604 1 Pt fyyy 46 0.321475 1 Pt fzzz 65 -0.130469 2 S pz 68 0.130648 2 S pz 102 -0.130468 3 S pz 105 0.130646 3 S pz Vector 76 Occ=0.000000D+00 E= 1.165979D+00 MO Center= 1.2D-05, 5.7D-03, 5.4D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.853639 1 Pt fxyz 76 0.108507 2 S dyz 113 -0.108503 3 S dyz 42 -0.074305 1 Pt fxzz 40 0.073524 1 Pt fxyy 26 -0.038383 1 Pt dxy 27 -0.036941 1 Pt dxz 32 0.027865 1 Pt dxy 82 0.027621 2 S dyz 119 -0.027620 3 S dyz Vector 77 Occ=0.000000D+00 E= 1.176131D+00 MO Center= 1.8D-05, 1.5D-02, 1.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.453568 1 Pt fxxy 39 1.397101 1 Pt fxxz 46 -0.545969 1 Pt fzzz 43 -0.532731 1 Pt fyyy 44 0.407158 1 Pt fyyz 45 0.317701 1 Pt fyzz 67 0.313878 2 S py 104 0.313878 3 S py 64 -0.312145 2 S py 101 -0.312145 3 S py Vector 78 Occ=0.000000D+00 E= 1.176133D+00 MO Center= 1.8D-05, 1.1D-02, 1.1D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.454112 1 Pt fxxz 38 1.397625 1 Pt fxxy 43 -0.545866 1 Pt fyyy 46 0.532663 1 Pt fzzz 45 0.406198 1 Pt fyzz 44 -0.316822 1 Pt fyyz 68 -0.314037 2 S pz 105 -0.314038 3 S pz 65 0.312319 2 S pz 102 0.312319 3 S pz Vector 79 Occ=0.000000D+00 E= 1.182995D+00 MO Center= 1.7D-05, 7.4D-03, 7.1D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.926694 1 Pt fxyy 42 -1.926695 1 Pt fxzz 41 -0.147819 1 Pt fxyz 75 0.055567 2 S dyy 77 -0.055567 2 S dzz 112 -0.055567 3 S dyy 114 0.055567 3 S dzz Vector 80 Occ=0.000000D+00 E= 1.227649D+00 MO Center= 2.0D-05, 6.6D-03, 6.3D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.402126 1 Pt s 5 10.809903 1 Pt s 4 -7.845275 1 Pt s 52 6.565117 2 S s 89 6.565131 3 S s 25 -4.477461 1 Pt dxx 34 -4.026795 1 Pt dyy 36 -4.026797 1 Pt dzz 31 -3.810829 1 Pt dxx 28 -3.354341 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.333927D+00 MO Center= 1.6D-05, 1.7D-02, 1.7D-02, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.904928 2 S s 89 -5.904923 3 S s 16 2.115138 1 Pt px 78 -2.000824 2 S dxx 115 2.000823 3 S dxx 81 -1.970344 2 S dyy 83 -1.970344 2 S dzz 118 1.970342 3 S dyy 120 1.970341 3 S dzz 50 -0.810684 2 S s Vector 82 Occ=0.000000D+00 E= 1.464783D+00 MO Center= 3.4D-05, 1.7D-02, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.991561 2 S pz 105 0.991568 3 S pz 67 0.957697 2 S py 104 -0.957705 3 S py 65 0.889555 2 S pz 102 -0.889561 3 S pz 64 -0.859175 2 S py 101 0.859182 3 S py 71 0.820199 2 S pz 108 -0.820204 3 S pz Vector 83 Occ=0.000000D+00 E= 1.464788D+00 MO Center= 3.8D-05, 1.6D-02, 1.6D-02, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.991541 2 S py 104 -0.991550 3 S py 68 0.957678 2 S pz 105 -0.957687 3 S pz 64 -0.889533 2 S py 101 0.889542 3 S py 65 -0.859154 2 S pz 102 0.859162 3 S pz 70 -0.820177 2 S py 107 0.820183 3 S py Vector 84 Occ=0.000000D+00 E= 1.478397D+00 MO Center= -4.8D-06, 1.8D-02, 1.8D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.942998 2 S py 104 0.942988 3 S py 68 0.907232 2 S pz 105 0.907222 3 S pz 64 -0.845594 2 S py 101 -0.845585 3 S py 65 -0.813522 2 S pz 102 -0.813513 3 S pz 38 -0.726431 1 Pt fxxy 39 -0.698879 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.478406D+00 MO Center= -3.0D-07, 1.6D-02, 1.6D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.942976 2 S pz 105 -0.942968 3 S pz 67 0.907211 2 S py 104 0.907203 3 S py 65 0.845577 2 S pz 102 0.845570 3 S pz 64 -0.813506 2 S py 101 -0.813499 3 S py 39 0.726541 1 Pt fxxz 38 -0.698985 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.532626D+00 MO Center= 1.7D-05, 1.0D-02, 9.9D-03, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.760539 1 Pt s 4 -11.567032 1 Pt s 6 8.100711 1 Pt s 31 -8.129852 1 Pt dxx 52 6.952910 2 S s 89 6.952907 3 S s 28 -6.450269 1 Pt dyy 30 -6.450270 1 Pt dzz 25 -3.939988 1 Pt dxx 34 -3.713981 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.743098D+00 MO Center= 1.7D-05, 1.5D-02, 1.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.100206 2 S s 89 -3.100209 3 S s 16 1.506707 1 Pt px 69 1.415606 2 S px 106 1.415607 3 S px 66 -1.288915 2 S px 103 -1.288915 3 S px 81 -1.064005 2 S dyy 83 -1.064006 2 S dzz 118 1.064006 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.825152D+00 MO Center= 1.7D-05, 1.6D-02, 1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.705192 1 Pt s 4 -5.472538 1 Pt s 28 -3.713496 1 Pt dyy 30 -3.713499 1 Pt dzz 6 3.165278 1 Pt s 34 -1.940131 1 Pt dyy 36 -1.940131 1 Pt dzz 31 -1.801190 1 Pt dxx 25 -1.735998 1 Pt dxx 52 1.600727 2 S s Vector 89 Occ=0.000000D+00 E= 1.870938D+00 MO Center= 4.9D-05, 1.7D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.351617 2 S dyz 113 -1.351636 3 S dyz 82 -0.838899 2 S dyz 119 0.838911 3 S dyz 41 -0.357255 1 Pt fxyz 75 0.025912 2 S dyy 77 -0.025953 2 S dzz 112 -0.025912 3 S dyy 114 0.025953 3 S dzz Vector 90 Occ=0.000000D+00 E= 1.871109D+00 MO Center= 5.0D-05, 1.7D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675696 2 S dyy 77 -0.675696 2 S dzz 112 -0.675705 3 S dyy 114 0.675705 3 S dzz 81 -0.419469 2 S dyy 83 0.419469 2 S dzz 118 0.419475 3 S dyy 120 -0.419475 3 S dzz 40 -0.182662 1 Pt fxyy 42 0.182662 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 1.883592D+00 MO Center= -1.5D-05, 1.7D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.356924 2 S dyz 113 1.356906 3 S dyz 82 -0.864426 2 S dyz 119 -0.864414 3 S dyz 35 0.234013 1 Pt dyz 29 -0.110254 1 Pt dyz 23 0.034922 1 Pt dyz 75 0.026068 2 S dyy 77 -0.026043 2 S dzz 112 0.026068 3 S dyy Vector 92 Occ=0.000000D+00 E= 1.883644D+00 MO Center= -1.6D-05, 1.7D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678457 2 S dyy 77 -0.678457 2 S dzz 112 0.678447 3 S dyy 114 -0.678447 3 S dzz 81 -0.432233 2 S dyy 83 0.432235 2 S dzz 118 -0.432227 3 S dyy 120 0.432229 3 S dzz 34 0.117135 1 Pt dyy 36 -0.117126 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 1.959715D+00 MO Center= 2.0D-05, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.940538 2 S dxz 111 0.940540 3 S dxz 73 0.905171 2 S dxy 110 -0.905172 3 S dxy 39 -0.806451 1 Pt fxxz 38 0.776126 1 Pt fxxy 80 0.668088 2 S dxz 117 -0.668089 3 S dxz 79 -0.642965 2 S dxy 116 0.642966 3 S dxy Vector 94 Occ=0.000000D+00 E= 1.959753D+00 MO Center= 2.1D-05, 1.6D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.940449 2 S dxy 110 -0.940450 3 S dxy 74 0.905085 2 S dxz 111 -0.905086 3 S dxz 38 0.806232 1 Pt fxxy 39 0.775915 1 Pt fxxz 79 -0.668083 2 S dxy 116 0.668084 3 S dxy 80 -0.642961 2 S dxz 117 0.642962 3 S dxz Vector 95 Occ=0.000000D+00 E= 2.025636D+00 MO Center= 1.4D-05, 1.7D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.991846 2 S dxz 111 -0.991845 3 S dxz 73 0.954598 2 S dxy 110 0.954597 3 S dxy 80 0.825106 2 S dxz 117 0.825105 3 S dxz 79 -0.794120 2 S dxy 116 -0.794119 3 S dxy 33 0.617988 1 Pt dxz 32 -0.594780 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.025642D+00 MO Center= 1.3D-05, 1.7D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.991820 2 S dxy 110 0.991818 3 S dxy 74 0.954573 2 S dxz 111 0.954571 3 S dxz 79 -0.825095 2 S dxy 116 -0.825094 3 S dxy 80 -0.794109 2 S dxz 117 -0.794108 3 S dxz 32 -0.618126 1 Pt dxy 33 -0.594912 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.173677D+00 MO Center= 1.8D-05, 8.8D-03, 8.5D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.314209 1 Pt py 15 3.116209 1 Pt pz 43 -1.993851 1 Pt fyyy 45 -1.979420 1 Pt fyzz 46 -1.875296 1 Pt fzzz 44 -1.859474 1 Pt fyyz 38 -1.796694 1 Pt fxxy 39 -1.689357 1 Pt fxxz 11 -0.673902 1 Pt py 12 -0.633641 1 Pt pz Vector 98 Occ=0.000000D+00 E= 2.173678D+00 MO Center= 1.7D-05, 9.7D-03, 9.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.314297 1 Pt pz 14 3.116296 1 Pt py 46 1.993915 1 Pt fzzz 44 1.979510 1 Pt fyyz 43 -1.875358 1 Pt fyyy 45 -1.859567 1 Pt fyzz 39 1.796639 1 Pt fxxz 38 -1.689303 1 Pt fxxy 12 0.673922 1 Pt pz 11 -0.633661 1 Pt py Vector 99 Occ=0.000000D+00 E= 2.224247D+00 MO Center= 1.8D-05, 1.6D-02, 1.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.981170 1 Pt px 52 1.470753 2 S s 89 -1.470756 3 S s 13 1.346550 1 Pt px 59 1.059097 2 S s 96 -1.059098 3 S s 51 -0.739692 2 S s 88 0.739693 3 S s 78 0.733920 2 S dxx 115 -0.733922 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.367364D+00 MO Center= 1.6D-05, 1.3D-02, 1.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.786885 1 Pt s 4 -4.346467 1 Pt s 28 -3.455659 1 Pt dyy 30 -3.455661 1 Pt dzz 52 -2.550365 2 S s 89 -2.550365 3 S s 66 -1.686974 2 S px 103 1.686975 3 S px 6 1.626731 1 Pt s 25 -1.503229 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.508751D+00 MO Center= 1.8D-05, 9.9D-03, 9.5D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.156193 1 Pt px 40 -3.990974 1 Pt fxyy 42 -3.990978 1 Pt fxzz 37 -2.962975 1 Pt fxxx 10 -1.808572 1 Pt px 16 -0.782704 1 Pt px 66 0.671689 2 S px 103 0.671690 3 S px 78 0.638713 2 S dxx 115 -0.638713 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.541297D+00 MO Center= 1.6D-05, 1.1D-02, 1.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.598917 1 Pt s 25 -6.327761 1 Pt dxx 28 -5.481185 1 Pt dyy 30 -5.481184 1 Pt dzz 3 -4.490421 1 Pt s 31 -3.378147 1 Pt dxx 6 2.228748 1 Pt s 34 -2.158240 1 Pt dyy 36 -2.158240 1 Pt dzz 52 1.341591 2 S s Vector 103 Occ=0.000000D+00 E= 3.605021D+00 MO Center= 4.6D-05, 1.7D-02, 1.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.959628 1 Pt s 6 5.917215 1 Pt s 51 5.537257 2 S s 88 5.537326 3 S s 52 5.257947 2 S s 89 5.258020 3 S s 4 -4.477968 1 Pt s 28 -2.720717 1 Pt dyy 30 -2.720718 1 Pt dzz 31 -2.581328 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.619388D+00 MO Center= -1.2D-05, 1.7D-02, 1.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.713955 2 S s 89 -5.713889 3 S s 51 5.417094 2 S s 88 -5.417023 3 S s 81 -2.587098 2 S dyy 83 -2.587098 2 S dzz 118 2.587067 3 S dyy 120 2.587066 3 S dzz 78 -2.488574 2 S dxx 115 2.488542 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.198995D+01 MO Center= 4.0D-05, 1.7D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649798 2 S s 88 3.649833 3 S s 5 2.669773 1 Pt s 6 2.473102 1 Pt s 52 2.407582 2 S s 89 2.407608 3 S s 49 -2.251167 2 S s 86 -2.251189 3 S s 4 -1.865230 1 Pt s 72 -1.687913 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.200759D+01 MO Center= -5.9D-06, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629835 2 S s 88 -3.629799 3 S s 52 2.580882 2 S s 89 -2.580858 3 S s 49 -2.252264 2 S s 86 2.252242 3 S s 72 -1.708241 2 S dxx 75 -1.700705 2 S dyy 77 -1.700705 2 S dzz 109 1.708224 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.313670D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.031597 1 Pt s 3 -13.984796 1 Pt s 19 -11.334403 1 Pt dxx 22 -11.375465 1 Pt dyy 24 -11.375465 1 Pt dzz 2 -6.333247 1 Pt s 1 2.405417 1 Pt s 5 1.788252 1 Pt s 25 -0.840678 1 Pt dxx 6 -0.810132 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.701113D+01 MO Center= 6.2D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.700862 2 S pz 95 -0.700876 3 S pz 57 0.673414 2 S py 94 0.673428 3 S py 55 0.617708 2 S pz 92 0.617720 3 S pz 54 -0.593517 2 S py 91 -0.593528 3 S py 65 0.479924 2 S pz 102 0.479933 3 S pz Vector 109 Occ=0.000000D+00 E= 1.701113D+01 MO Center= 6.7D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.700847 2 S py 94 0.700862 3 S py 58 0.673400 2 S pz 95 0.673414 3 S pz 54 -0.617695 2 S py 91 -0.617708 3 S py 55 -0.593504 2 S pz 92 -0.593516 3 S pz 64 -0.479914 2 S py 101 -0.479924 3 S py Vector 110 Occ=0.000000D+00 E= 1.702051D+01 MO Center= -2.8D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701016 2 S pz 95 0.701003 3 S pz 57 0.674374 2 S py 94 -0.674361 3 S py 55 0.617428 2 S pz 92 -0.617416 3 S pz 54 -0.593963 2 S py 91 0.593951 3 S py 65 0.481964 2 S pz 102 -0.481954 3 S pz Vector 111 Occ=0.000000D+00 E= 1.702052D+01 MO Center= -3.3D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701013 2 S py 94 -0.700998 3 S py 58 0.674371 2 S pz 95 -0.674357 3 S pz 54 -0.617425 2 S py 91 0.617412 3 S py 55 -0.593960 2 S pz 92 0.593947 3 S pz 64 -0.481962 2 S py 101 0.481952 3 S py Vector 112 Occ=0.000000D+00 E= 1.715201D+01 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984356 2 S px 93 0.984357 3 S px 53 -0.857951 2 S px 90 -0.857951 3 S px 63 -0.721568 2 S px 100 -0.721568 3 S px 66 0.504500 2 S px 103 0.504500 3 S px 13 0.395048 1 Pt px 69 -0.274891 2 S px Vector 113 Occ=0.000000D+00 E= 1.736412D+01 MO Center= 1.6D-05, 1.7D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001727 2 S px 93 1.001727 3 S px 31 0.914672 1 Pt dxx 52 -0.877775 2 S s 89 -0.877775 3 S s 53 0.859888 2 S px 90 -0.859888 3 S px 63 0.806560 2 S px 100 -0.806560 3 S px 66 -0.771554 2 S px Vector 114 Occ=0.000000D+00 E= 4.935449D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.100357 1 Pt pz 11 2.985049 1 Pt py 9 2.351194 1 Pt pz 8 -2.263748 1 Pt py 44 2.014790 1 Pt fyyz 46 2.014756 1 Pt fzzz 39 2.001084 1 Pt fxxz 43 -1.939821 1 Pt fyyy 45 -1.939860 1 Pt fyzz 38 -1.926660 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.935456D+01 MO Center= 1.7D-05, 9.4D-03, 9.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.100347 1 Pt py 12 2.985039 1 Pt pz 8 -2.351195 1 Pt py 9 -2.263749 1 Pt pz 43 -2.014775 1 Pt fyyy 45 -2.014809 1 Pt fyzz 38 -2.001093 1 Pt fxxy 44 -1.939878 1 Pt fyyz 46 -1.939840 1 Pt fzzz 39 -1.926668 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.026995D+01 MO Center= 1.7D-05, 9.3D-03, 9.0D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121194 1 Pt px 13 3.337962 1 Pt px 7 -3.274296 1 Pt px 40 -3.156710 1 Pt fxyy 42 -3.156711 1 Pt fxzz 37 -3.048881 1 Pt fxxx 16 -0.443206 1 Pt px 59 -0.345201 2 S s 96 0.345202 3 S s 52 0.236668 2 S s Vector 117 Occ=0.000000D+00 E= 7.955830D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390042 1 Pt s 2 -9.888204 1 Pt s 19 -9.581131 1 Pt dxx 22 -9.593410 1 Pt dyy 24 -9.593410 1 Pt dzz 3 -9.029720 1 Pt s 1 4.699929 1 Pt s 5 -1.058623 1 Pt s 6 -0.705775 1 Pt s 31 0.329897 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.942347D+02 MO Center= 4.3D-05, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378232 2 S s 85 1.378247 3 S s 49 -1.226935 2 S s 86 -1.226948 3 S s 47 -1.098508 2 S s 84 -1.098520 3 S s 51 0.832446 2 S s 88 0.832455 3 S s 5 0.612526 1 Pt s 50 0.610491 2 S s Vector 119 Occ=0.000000D+00 E= 1.942519D+02 MO Center= -8.5D-06, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378400 2 S s 85 -1.378384 3 S s 49 -1.227798 2 S s 86 1.227784 3 S s 47 -1.098553 2 S s 84 1.098541 3 S s 51 0.827569 2 S s 88 -0.827560 3 S s 50 0.607860 2 S s 87 -0.607853 3 S s Vector 120 Occ=0.000000D+00 E= 2.982060D+02 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.690139 1 Pt s 2 -4.557555 1 Pt s 19 -3.883846 1 Pt dxx 22 -3.888053 1 Pt dyy 24 -3.888053 1 Pt dzz 3 -3.530658 1 Pt s 1 3.417344 1 Pt s 5 -0.514786 1 Pt s 6 -0.286056 1 Pt s 28 0.152713 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 7 10 9 5 6 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.999 0.991 0.930 0.930 0.992 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 21 22 27 26 23 18 28 29 30 overlap 0.992 1.000 1.000 0.928 0.928 0.994 0.998 0.997 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 42 overlap 0.999 0.997 0.997 0.997 0.998 0.996 0.996 0.996 0.993 0.974 alpha 41 42 43 44 45 46 47 48 49 50 beta 40 41 43 44 54 53 45 46 47 48 overlap 0.964 0.998 0.997 0.997 1.000 1.000 0.995 0.981 0.989 0.989 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 56 55 58 57 52 60 59 overlap 0.996 0.996 0.990 0.986 0.982 0.972 0.965 0.983 0.999 0.998 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.996 0.998 0.998 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 74 75 80 overlap 0.998 0.999 0.999 0.967 0.967 1.000 1.000 0.966 0.968 0.997 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 0.999 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 beta 92 91 93 94 95 96 98 97 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) center of mass -------------- x = 0.00003244 y = 0.02136664 z = 0.02056211 moments of inertia (a.u.) ------------------ 0.020389080353 0.000164745179 0.000158541900 0.000164745179 1229.961356980283 -0.010187035989 0.000158541900 -0.010187035989 1229.962139149498 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000035 -0.000837 -0.000744 0.001616 1 0 1 0 0.024904 -0.718556 -0.616241 1.359701 1 0 0 1 0.023966 -0.691500 -0.593037 1.308503 2 2 0 0 -18.670996 -353.933287 -280.250712 615.513004 2 1 1 0 0.000044 0.000076 0.000006 -0.000038 2 1 0 1 0.000042 0.000073 0.000006 -0.000037 2 0 2 0 -32.670639 -19.126446 -13.583701 0.039508 2 0 1 1 0.000917 -0.020021 -0.017083 0.038021 2 0 0 2 -32.670709 -19.124909 -13.582390 0.036589 Saving state for dft with suffix hess /people/bylaska/Work/SNWC/tifany-151102-perm/dft-b3lyp-151102.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 221.4 date: Sun Mar 6 05:30:20 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 222.7 Time prior to 1st pass: 222.8 Total DFT energy = -915.433002619998 One electron energy = -1616.063512687991 Coulomb energy = 602.848295504383 Exchange-Corr. energy = -62.736978594968 Nuclear repulsion energy = 160.519193158578 Numeric. integr. density = 48.999999993394 Total iterative time = 4.8s -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.010033 0.017705 0.017038 0.001079 -0.000033 -0.000031 2 S -4.385715 0.032532 0.031307 0.000000 0.000000 0.000000 3 S 4.385780 0.032531 0.031306 0.000000 0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 230.6 date: Sun Mar 6 05:30:29 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 231.7 Time prior to 1st pass: 231.8 Total DFT energy = -915.433002616267 One electron energy = -1616.063512467976 Coulomb energy = 602.848295373275 Exchange-Corr. energy = -62.736978595175 Nuclear repulsion energy = 160.519193073608 Numeric. integr. density = 48.999999991901 Total iterative time = 4.7s -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt -0.009967 0.017705 0.017038 -0.001080 -0.000033 -0.000032 2 S -4.385715 0.032532 0.031307 0.000000 0.000000 0.000000 3 S 4.385780 0.032531 0.031306 0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 239.5 date: Sun Mar 6 05:30:38 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 240.8 Time prior to 1st pass: 240.8 Total DFT energy = -915.433008034430 One electron energy = -1616.063394162391 Coulomb energy = 602.848164988257 Exchange-Corr. energy = -62.736960188538 Nuclear repulsion energy = 160.519181328242 Numeric. integr. density = 48.999999994662 Total iterative time = 3.0s -------------------------- Expectation value of S2: -------------------------- = 4.7601 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.027705 0.017038 -0.000000 0.000008 -0.000032 2 S -4.385715 0.032532 0.031307 0.000000 0.000000 0.000000 3 S 4.385780 0.032531 0.031306 0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 246.9 date: Sun Mar 6 05:30:45 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 248.1 Time prior to 1st pass: 248.2 Total DFT energy = -915.433007376260 One electron energy = -1616.059678957086 Coulomb energy = 602.846478958011 Exchange-Corr. energy = -62.736964021845 Nuclear repulsion energy = 160.517156644661 Numeric. integr. density = 48.999999992006 Total iterative time = 2.9s -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.007705 0.017038 -0.000000 -0.000088 -0.000032 2 S -4.385715 0.032532 0.031307 0.000000 0.000000 0.000000 3 S 4.385780 0.032531 0.031306 0.000000 0.000000 0.000000 atom: 1 xyz: 3(+) wall time: 254.1 date: Sun Mar 6 05:30:52 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 255.3 Time prior to 1st pass: 255.3 Total DFT energy = -915.433008023111 One electron energy = -1616.063324212565 Coulomb energy = 602.848133240581 Exchange-Corr. energy = -62.736960260008 Nuclear repulsion energy = 160.519143208881 Numeric. integr. density = 48.999999994608 Total iterative time = 2.8s -------------------------- Expectation value of S2: -------------------------- = 4.7601 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.017705 0.027038 -0.000000 -0.000033 0.000009 2 S -4.385715 0.032532 0.031307 0.000000 0.000000 0.000000 3 S 4.385780 0.032531 0.031306 0.000000 0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 261.1 date: Sun Mar 6 05:31:00 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 262.4 Time prior to 1st pass: 262.5 Total DFT energy = -915.433007391133 One electron energy = -1616.059748908430 Coulomb energy = 602.846510704937 Exchange-Corr. energy = -62.736963949931 Nuclear repulsion energy = 160.517194762292 Numeric. integr. density = 48.999999992057 Total iterative time = 2.8s -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.017705 0.007038 -0.000000 -0.000033 -0.000086 2 S -4.385715 0.032532 0.031307 0.000000 0.000000 0.000000 3 S 4.385780 0.032531 0.031306 0.000000 0.000000 0.000000 atom: 2 xyz: 1(+) wall time: 268.4 date: Sun Mar 6 05:31:07 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 269.6 Time prior to 1st pass: 269.6 Total DFT energy = -915.433002871572 One electron energy = -1616.420057609434 Coulomb energy = 603.023066020187 Exchange-Corr. energy = -62.737898630104 Nuclear repulsion energy = 160.701887347778 Numeric. integr. density = 48.999999986625 Total iterative time = 4.8s -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.017705 0.017038 -0.000559 -0.000026 -0.000025 2 S -4.375715 0.032532 0.031307 0.001003 0.000012 0.000012 3 S 4.385780 0.032531 0.031306 0.000000 0.000000 0.000000 atom: 2 xyz: 1(-) wall time: 277.6 date: Sun Mar 6 05:31:16 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 278.8 Time prior to 1st pass: 278.8 Total DFT energy = -915.433003328536 One electron energy = -1615.705329017067 Coulomb energy = 602.672429895484 Exchange-Corr. energy = -62.735996202193 Nuclear repulsion energy = 160.335891995240 Numeric. integr. density = 48.999999999804 Total iterative time = 4.6s -------------------------- Expectation value of S2: -------------------------- = 4.7601 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.017705 0.017038 0.000536 -0.000039 -0.000037 2 S -4.395715 0.032532 0.031307 -0.000945 0.000021 0.000020 3 S 4.385780 0.032531 0.031306 0.000000 0.000000 0.000000 atom: 2 xyz: 2(+) wall time: 286.5 date: Sun Mar 6 05:31:25 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 287.7 Time prior to 1st pass: 287.7 Total DFT energy = -915.433007705291 One electron energy = -1616.060869471314 Coulomb energy = 602.847008560639 Exchange-Corr. energy = -62.736961306365 Nuclear repulsion energy = 160.517814511750 Numeric. integr. density = 48.999999992915 Total iterative time = 2.9s -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.017705 0.017038 0.000003 -0.000068 -0.000031 2 S -4.385715 0.042532 0.031307 0.000001 0.000036 0.000016 3 S 4.385780 0.032531 0.031306 0.000000 0.000000 0.000000 atom: 2 xyz: 2(-) wall time: 293.6 date: Sun Mar 6 05:31:32 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 294.8 Time prior to 1st pass: 294.9 Total DFT energy = -915.433008039555 One electron energy = -1616.062726862671 Coulomb energy = 602.847851240908 Exchange-Corr. energy = -62.736959320076 Nuclear repulsion energy = 160.518826902284 Numeric. integr. density = 48.999999994237 Total iterative time = 2.8s -------------------------- Expectation value of S2: -------------------------- = 4.7601 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.017705 0.017038 -0.000002 -0.000001 -0.000031 2 S -4.385715 0.022532 0.031307 0.000013 -0.000000 0.000016 3 S 4.385780 0.032531 0.031306 0.000000 0.000000 0.000000 atom: 2 xyz: 3(+) wall time: 300.8 date: Sun Mar 6 05:31:39 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 302.1 Time prior to 1st pass: 302.2 Total DFT energy = -915.433007711039 One electron energy = -1616.060904441652 Coulomb energy = 602.847024428395 Exchange-Corr. energy = -62.736961269265 Nuclear repulsion energy = 160.517833571483 Numeric. integr. density = 48.999999992940 Total iterative time = 2.9s -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.017705 0.017038 0.000003 -0.000033 -0.000067 2 S -4.385715 0.032532 0.041307 0.000001 0.000017 0.000035 3 S 4.385780 0.032531 0.031306 0.000000 0.000000 0.000000 atom: 2 xyz: 3(-) wall time: 308.1 date: Sun Mar 6 05:31:47 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 309.3 Time prior to 1st pass: 309.4 Total DFT energy = -915.433008033025 One electron energy = -1616.062691891681 Coulomb energy = 602.847835374390 Exchange-Corr. energy = -62.736959357421 Nuclear repulsion energy = 160.518807841686 Numeric. integr. density = 48.999999994210 Total iterative time = 2.9s -------------------------- Expectation value of S2: -------------------------- = 4.7601 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.017705 0.017038 -0.000002 -0.000033 0.000000 2 S -4.385715 0.032532 0.021307 0.000013 0.000017 -0.000001 3 S 4.385780 0.032531 0.031306 0.000000 0.000000 0.000000 atom: 3 xyz: 1(+) wall time: 315.4 date: Sun Mar 6 05:31:54 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 316.6 Time prior to 1st pass: 316.6 Total DFT energy = -915.433003327882 One electron energy = -1615.705328972399 Coulomb energy = 602.672429900053 Exchange-Corr. energy = -62.735996208437 Nuclear repulsion energy = 160.335891952902 Numeric. integr. density = 48.999999999084 Total iterative time = 4.8s -------------------------- Expectation value of S2: -------------------------- = 4.7601 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.017705 0.017038 -0.000536 -0.000039 -0.000037 2 S -4.385715 0.032532 0.031307 -0.000409 0.000019 0.000018 3 S 4.395780 0.032531 0.031306 0.000945 0.000020 0.000019 atom: 3 xyz: 1(-) wall time: 324.4 date: Sun Mar 6 05:32:03 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 325.7 Time prior to 1st pass: 325.7 Total DFT energy = -915.433002873271 One electron energy = -1616.420057732814 Coulomb energy = 603.023066100552 Exchange-Corr. energy = -62.737898631418 Nuclear repulsion energy = 160.701887390409 Numeric. integr. density = 48.999999987395 Total iterative time = 5.0s -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.017705 0.017038 0.000559 -0.000026 -0.000025 2 S -4.385715 0.032532 0.031307 0.000444 0.000015 0.000014 3 S 4.375780 0.032531 0.031306 -0.001003 0.000012 0.000011 atom: 3 xyz: 2(+) wall time: 333.8 date: Sun Mar 6 05:32:12 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 335.1 Time prior to 1st pass: 335.1 Total DFT energy = -915.433007709314 One electron energy = -1616.060869081129 Coulomb energy = 602.847008030529 Exchange-Corr. energy = -62.736961219135 Nuclear repulsion energy = 160.517814560421 Numeric. integr. density = 48.999999992900 Total iterative time = 2.8s -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.017705 0.017038 -0.000003 -0.000068 -0.000031 2 S -4.385715 0.032532 0.031307 0.000004 0.000032 0.000016 3 S 4.385780 0.042531 0.031306 -0.000001 0.000035 0.000015 atom: 3 xyz: 2(-) wall time: 341.0 date: Sun Mar 6 05:32:19 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 342.2 Time prior to 1st pass: 342.2 Total DFT energy = -915.433008033215 One electron energy = -1616.062727246832 Coulomb energy = 602.847851767217 Exchange-Corr. energy = -62.736959407068 Nuclear repulsion energy = 160.518826853468 Numeric. integr. density = 48.999999994234 Total iterative time = 2.8s -------------------------- Expectation value of S2: -------------------------- = 4.7601 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.017705 0.017038 0.000002 -0.000001 -0.000031 2 S -4.385715 0.032532 0.031307 0.000011 0.000002 0.000016 3 S 4.385780 0.022531 0.031306 -0.000013 -0.000001 0.000015 atom: 3 xyz: 3(+) wall time: 348.1 date: Sun Mar 6 05:32:27 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 349.3 Time prior to 1st pass: 349.4 Total DFT energy = -915.433007717029 One electron energy = -1616.060904069449 Coulomb energy = 602.847023919521 Exchange-Corr. energy = -62.736961185419 Nuclear repulsion energy = 160.517833618319 Numeric. integr. density = 48.999999992926 Total iterative time = 3.1s -------------------------- Expectation value of S2: -------------------------- = 4.7600 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.017705 0.017038 -0.000003 -0.000033 -0.000066 2 S -4.385715 0.032532 0.031307 0.000004 0.000017 0.000032 3 S 4.385780 0.032531 0.041306 -0.000001 0.000016 0.000035 atom: 3 xyz: 3(-) wall time: 355.6 date: Sun Mar 6 05:32:34 2022 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Caching 1-el integrals Time after variat. SCF: 356.9 Time prior to 1st pass: 356.9 Total DFT energy = -915.433008028548 One electron energy = -1616.062692261875 Coulomb energy = 602.847835879495 Exchange-Corr. energy = -62.736959440873 Nuclear repulsion energy = 160.518807794705 Numeric. integr. density = 48.999999994207 Total iterative time = 3.0s -------------------------- Expectation value of S2: -------------------------- = 4.7601 (Exact = 3.7500) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 Pt 0.000033 0.017705 0.017038 0.000002 -0.000033 0.000000 2 S -4.385715 0.032532 0.031307 0.000011 0.000017 0.000001 3 S 4.385780 0.032531 0.021306 -0.000013 0.000016 -0.000002 finite difference hessian delta = 1.000000000000000E-002 1 2 3 4 5 6 7 8 1 0.1080 0.0000 0.0000 -0.0547 0.0002 0.0002 -0.0547 -0.0002 2 0.0000 0.0048 0.0000 0.0006 -0.0033 0.0000 -0.0006 -0.0033 3 0.0000 0.0000 0.0048 0.0006 0.0000 -0.0033 -0.0006 0.0000 4 -0.0547 0.0006 0.0006 0.0974 -0.0005 -0.0005 -0.0426 -0.0004 5 0.0002 -0.0033 0.0000 -0.0005 0.0018 0.0000 0.0002 0.0015 6 0.0002 0.0000 -0.0033 -0.0005 0.0000 0.0018 0.0002 -0.0000 7 -0.0547 -0.0006 -0.0006 -0.0426 0.0002 0.0002 0.0974 0.0005 8 -0.0002 -0.0033 0.0000 -0.0004 0.0015 -0.0000 0.0005 0.0018 9 -0.0002 0.0000 -0.0033 -0.0003 -0.0000 0.0015 0.0005 0.0000 9 1 -0.0002 2 0.0000 3 -0.0033 4 -0.0003 5 -0.0000 6 0.0015 7 0.0005 8 0.0000 9 0.0018 finite difference derivative dipole; delta = 1.000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = -0.9559 [ -4.5916] d_dipole_x/ = -0.0001 [ -0.0007] d_dipole_x/ = -0.0001 [ -0.0006] d_dipole_x/ = 0.9633 [ 4.6268] d_dipole_x/ = -0.0106 [ -0.0509] d_dipole_x/ = -0.0102 [ -0.0490] d_dipole_x/ = 0.9633 [ 4.6267] d_dipole_x/ = 0.0107 [ 0.0515] d_dipole_x/ = 0.0103 [ 0.0496] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = -0.0000 [ -0.0001] d_dipole_y/ = 0.4681 [ 2.2486] d_dipole_y/ = -0.0001 [ -0.0003] d_dipole_y/ = -0.0024 [ -0.0117] d_dipole_y/ = 0.2622 [ 1.2596] d_dipole_y/ = 0.0001 [ 0.0002] d_dipole_y/ = 0.0025 [ 0.0119] d_dipole_y/ = 0.2622 [ 1.2595] d_dipole_y/ = 0.0000 [ 0.0002] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = -0.0000 [ -0.0001] d_dipole_z/ = -0.0001 [ -0.0003] d_dipole_z/ = 0.4681 [ 2.2484] d_dipole_z/ = -0.0023 [ -0.0113] d_dipole_z/ = 0.0001 [ 0.0002] d_dipole_z/ = 0.2622 [ 1.2596] d_dipole_z/ = 0.0024 [ 0.0114] d_dipole_z/ = 0.0000 [ 0.0002] d_dipole_z/ = 0.2622 [ 1.2596] triangle hessian written to /people/bylaska/Work/SNWC/tifany-151102-perm/dft-b3lyp-151102.hess derivative dipole written to /people/bylaska/Work/SNWC/tifany-151102-perm/dft-b3lyp-151102.fd_ddipole Deleting state for dft with suffix hess /people/bylaska/Work/SNWC/tifany-151102-perm/dft-b3lyp-151102.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 -------------------------------------------------------------------------- Pt 1 3.2512185D-05 1.7704737D-02 1.7038087D-02 1.9496480D+02 S 2 -4.3857153D+00 3.2532324D-02 3.1307359D-02 3.1972070D+01 S 3 4.3857797D+00 3.2531151D-02 3.1306230D-02 3.1972070D+01 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- 1 5.53697D-01 2 9.27879D-06 2.45477D-02 3 8.90112D-06 2.46653D-06 2.45000D-02 4 -6.93369D-01 7.82284D-03 7.52888D-03 3.04545D+00 5 3.05647D-03 -4.23691D-02 2.85563D-06 -1.57450D-02 5.68128D-02 6 2.94210D-03 2.84919D-06 -4.23452D-02 -1.51546D-02 2.53973D-06 5.67691D-02 7 -6.93354D-01 -7.84535D-03 -7.55056D-03 -1.33324D+00 6.46687D-03 6.22312D-03 3.04541D+00 8 -3.07704D-03 -4.23726D-02 9.64131D-07 -1.12834D-02 4.78118D-02 -1.10484D-05 1.58942D-02 5.68234D-02 9 -2.95396D-03 9.28518D-07 -4.23484D-02 -1.08866D-02 -1.09243D-05 4.77964D-02 1.53017D-02 8.64950D-06 5.67790D-02 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency -14.36 -14.07 -12.21 15.38 15.41 60.01 1 0.02371 0.00089 -0.05747 0.00143 0.00094 0.00066 2 0.04051 0.04511 0.01769 -0.00007 -0.00005 0.02115 3 0.04185 -0.04420 0.01685 -0.00007 -0.00004 0.02632 4 0.02377 0.00089 -0.05720 0.00194 0.00128 -0.00060 5 0.03732 0.04208 0.01815 0.02736 0.12196 -0.06907 6 0.03858 -0.04126 0.01731 0.12193 -0.02749 -0.08597 7 0.02363 0.00089 -0.05723 0.00211 0.00139 0.00159 8 0.03911 0.04215 0.01299 -0.02745 -0.12201 -0.06906 9 0.04031 -0.04120 0.01232 -0.12201 0.02744 -0.08597 7 8 9 Frequency 60.09 245.02 340.17 1 0.00008 -0.03550 0.00000 2 0.02632 0.00000 -0.00019 3 -0.02114 0.00000 -0.00018 4 -0.00008 0.10861 -0.12505 5 -0.08597 -0.00057 0.00066 6 0.06908 -0.00055 0.00063 7 0.00020 0.10861 0.12505 8 -0.08598 0.00034 0.00080 9 0.06909 0.00032 0.00077 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -14.362 || 0.111 0.187 0.193 2 -14.072 || 0.004 0.208 -0.203 3 -12.206 || -0.266 0.079 0.075 4 15.382 || 0.003 0.000 0.000 5 15.408 || -0.002 -0.000 -0.000 6 60.011 || -0.001 0.126 0.157 7 60.085 || 0.000 -0.157 0.126 8 245.017 || 1.168 -0.000 -0.000 9 340.167 || -0.000 0.004 0.004 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -14.362 || 0.003674 0.085 3.582 4.493 2 -14.072 || 0.003658 0.084 3.566 4.473 3 -12.206 || 0.003585 0.083 3.495 4.384 4 15.382 || 0.000000 0.000 0.000 0.000 5 15.408 || 0.000000 0.000 0.000 0.000 6 60.011 || 0.001767 0.041 1.723 2.161 7 60.085 || 0.001767 0.041 1.722 2.160 8 245.017 || 0.059143 1.364 57.655 72.325 9 340.167 || 0.000002 0.000 0.002 0.002 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Projected Nuclear Hessian trans-rot subspace norm:1.8729D-36 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- 1 5.58068D-01 2 -7.76274D-05 1.55545D-02 3 -7.47044D-05 1.49688D-02 1.44052D-02 4 -6.89054D-01 8.65342D-03 8.32759D-03 3.04012D+00 5 2.42533D-03 -1.92055D-02 -1.84824D-02 -1.35609D-02 2.37232D-02 6 2.33401D-03 -1.84824D-02 -1.77864D-02 -1.30503D-02 2.28300D-02 2.19703D-02 7 -6.89043D-01 -8.46173D-03 -8.14311D-03 -1.33857D+00 7.57182D-03 7.28671D-03 3.04010D+00 8 -2.23364D-03 -1.92049D-02 -1.84817D-02 -7.80787D-03 2.37030D-02 2.28105D-02 1.33236D-02 2.37216D-02 9 -2.14953D-03 -1.84817D-02 -1.77858D-02 -7.51388D-03 2.28105D-02 2.19516D-02 1.28219D-02 2.28284D-02 2.19689D-02 center of mass -------------- x = 0.00003244 y = 0.02136664 z = 0.02056211 moments of inertia (a.u.) ------------------ 0.020389080353 0.000164745179 0.000158541900 0.000164745179 1229.961356980283 -0.010187035989 0.000158541900 -0.010187035989 1229.962139149498 Rotational Constants -------------------- A= ********** cm-1 (********** K) B= 0.048945 cm-1 ( 0.070420 K) C= 0.048944 cm-1 ( 0.070418 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 0.916 kcal/mol ( 0.001460 au) Thermal correction to Energy = 3.751 kcal/mol ( 0.005978 au) Thermal correction to Enthalpy = 4.344 kcal/mol ( 0.006922 au) Total Entropy = 68.153 cal/mol-K - Translational = 42.535 cal/mol-K (mol. weight = 258.9089) - Rotational = 18.066 cal/mol-K (symmetry # = 1) - Vibrational = 7.553 cal/mol-K Cv (constant volume heat capacity) = 11.299 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 5.340 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 0.00 1 0.06215 -0.00006 0.00005 0.00003 0.00008 -0.00009 2 -0.00000 0.01510 0.05566 -0.02335 0.01206 0.02133 3 0.00000 0.01453 -0.00000 0.06126 0.01161 0.02053 4 0.06215 0.00019 -0.00014 -0.00009 -0.00024 0.00027 5 0.00000 -0.04598 0.00001 0.00000 -0.03673 0.14731 6 0.00000 0.15609 0.00000 0.00000 -0.03536 -0.00004 7 0.06215 0.00019 -0.00014 -0.00009 -0.00024 0.00027 8 -0.00000 -0.04605 0.11130 0.07120 -0.03679 -0.06505 9 -0.00000 -0.00002 0.00000 0.00000 0.16005 -0.00004 7 8 9 P.Frequency 56.55 244.36 340.16 1 0.00001 -0.03559 0.00000 2 0.02564 0.00001 -0.00020 3 0.02468 0.00001 -0.00020 4 -0.00101 0.10852 -0.12505 5 -0.07819 -0.00038 0.00062 6 -0.07525 -0.00037 0.00060 7 0.00097 0.10852 0.12505 8 -0.07819 0.00035 0.00062 9 -0.07525 0.00034 0.00060 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || 0.290 0.000 0.000 2 -0.000 || -0.006 -0.082 0.229 3 -0.000 || 0.004 0.265 0.000 4 -0.000 || 0.003 0.037 0.138 5 -0.000 || 0.007 -0.065 0.183 6 0.000 || -0.008 0.152 0.046 7 56.554 || 0.000 0.139 0.134 8 244.357 || 1.168 -0.000 -0.000 9 340.164 || -0.000 0.004 0.004 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.003638 0.084 3.547 4.449 2 -0.000 || 0.002570 0.059 2.505 3.143 3 -0.000 || 0.003052 0.070 2.976 3.733 4 -0.000 || 0.000883 0.020 0.861 1.080 5 -0.000 || 0.001642 0.038 1.600 2.007 6 0.000 || 0.001091 0.025 1.063 1.334 7 56.554 || 0.001621 0.037 1.580 1.982 8 244.357 || 0.059098 1.363 57.612 72.271 9 340.164 || 0.000001 0.000 0.001 0.002 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 128.0s wall: 146.0s NWChem Input Module ------------------- unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=Pt1S2 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Pt Def2-TZVP 14 46 6s4p3d1f S 6-311++G(2d,2p) 15 37 7s6p2d 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 18.000 2.223 2 16.000 2.023 3 16.000 2.023 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 0.00003251 0.01770474 0.01703809 2.223 2 -4.38571532 0.03253232 0.03130736 2.023 3 4.38577974 0.03253115 0.03130623 2.023 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 80, 0 ) 0 2 ( 100, 0 ) 0 3 ( 100, 0 ) 0 number of -cosmo- surface points = 280 molecular surface = 113.007 angstrom**2 molecular volume = 78.769 angstrom**3 G(cav/disp) = 1.425 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 3 No. of electrons : 49 Alpha electrons : 26 Beta electrons : 23 Charge : 1 Spin multiplicity: 4 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 120 number of shells: 44 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 Slater Exchange Functional 0.800 local Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 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. --- ---------- --------- --------- --------- Pt 1.35 123 11.0 590 S 1.00 88 15.0 590 Grid pruning is: on Number of quadrature shells: 299 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=b3lyp formula=Pt1S2 charge=1 mult=4 Time after variat. SCF: 364.7 Time prior to 1st pass: 364.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62240886 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -915.4330079307 -1.08D+03 3.49D-07 1.91D-10 365.7 5.41D-07 2.17D-10 d= 0,ls=0.0,diis 2 -915.4330079315 -7.36D-10 1.86D-07 2.30D-10 366.8 2.42D-07 2.70D-10 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62239734 Stack Space remaining (MW): 62.26 62258076 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -915.5252743677 -9.23D-02 1.11D-03 5.78D-04 368.2 1.07D-03 3.21D-04 d= 0,ls=0.0,diis 2 -915.5255548984 -2.81D-04 2.22D-04 3.95D-04 369.4 3.31D-04 4.22D-04 d= 0,ls=0.0,diis 3 -915.5257266175 -1.72D-04 1.03D-04 1.97D-04 370.5 1.50D-04 2.22D-04 d= 0,ls=0.0,diis 4 -915.5257996866 -7.31D-05 2.09D-05 2.70D-06 371.6 2.25D-05 1.93D-06 d= 0,ls=0.0,diis 5 -915.5257967996 2.89D-06 5.36D-06 3.54D-07 372.7 6.77D-06 3.90D-07 d= 0,ls=0.0,diis 6 -915.5257965644 2.35D-07 8.63D-07 3.70D-09 373.9 6.42D-07 3.77D-09 Total DFT energy = -915.525796564442 One electron energy = -1606.909882808560 Coulomb energy = 602.580265281801 Exchange-Corr. energy = -62.729071818325 Nuclear repulsion energy = 160.518510360640 COSMO energy = -8.985617579998 Numeric. integr. density = 48.999999995565 Total iterative time = 9.3s COSMO solvation results ----------------------- gas phase energy = -915.433007931455 sol phase energy = -915.525796564442 (electrostatic) solvation energy = 0.092788632987 ( 58.23 kcal/mol) DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.897475D+01 MO Center= 1.9D+00, 1.7D-02, 1.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.625999 3 S s 84 0.393205 3 S s 48 -0.189900 2 S s 47 -0.119281 2 S s Vector 2 Occ=1.000000D+00 E=-8.897475D+01 MO Center= -1.9D+00, 1.7D-02, 1.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.625999 2 S s 47 0.393205 2 S s 85 0.189901 3 S s 84 0.119281 3 S s Vector 3 Occ=1.000000D+00 E=-8.054018D+00 MO Center= 3.5D-01, 1.7D-02, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.447056 3 S s 86 0.396589 3 S s 50 -0.383492 2 S s 49 -0.340208 2 S s 85 -0.243441 3 S s 48 0.208833 2 S s 84 -0.090821 3 S s 47 0.077910 2 S s Vector 4 Occ=1.000000D+00 E=-8.054017D+00 MO Center= -3.5D-01, 1.7D-02, 1.7D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.447119 2 S s 49 0.396597 2 S s 87 0.383566 3 S s 86 0.340217 3 S s 48 -0.243442 2 S s 85 -0.208834 3 S s 47 -0.090821 2 S s 84 -0.077910 3 S s Vector 5 Occ=1.000000D+00 E=-6.021043D+00 MO Center= 6.6D-01, 1.7D-02, 1.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 -0.410883 3 S pz 94 0.389369 3 S py 58 0.307338 2 S pz 57 -0.291305 2 S py 92 -0.220038 3 S pz 91 0.208517 3 S py 55 0.164587 2 S pz 54 -0.156001 2 S py 102 -0.034519 3 S pz 101 0.032712 3 S py Vector 6 Occ=1.000000D+00 E=-6.021042D+00 MO Center= 6.9D-01, 1.7D-02, 1.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.413460 3 S py 95 0.391904 3 S pz 57 -0.303837 2 S py 58 -0.287862 2 S pz 91 0.221418 3 S py 92 0.209874 3 S pz 54 -0.162713 2 S py 55 -0.154158 2 S pz 101 0.034736 3 S py 102 0.032925 3 S pz Vector 7 Occ=1.000000D+00 E=-6.021042D+00 MO Center= -6.6D-01, 1.7D-02, 1.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.410846 2 S pz 57 0.389415 2 S py 95 -0.307275 3 S pz 94 0.291380 3 S py 55 -0.220016 2 S pz 54 0.208539 2 S py 92 -0.164551 3 S pz 91 0.156039 3 S py 65 -0.034498 2 S pz 64 0.032699 2 S py Vector 8 Occ=1.000000D+00 E=-6.021042D+00 MO Center= -6.9D-01, 1.7D-02, 1.7D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.413424 2 S py 58 0.391950 2 S pz 94 0.303774 3 S py 95 0.287938 3 S pz 54 0.221396 2 S py 55 0.209896 2 S pz 91 0.162676 3 S py 92 0.154196 3 S pz 64 0.034715 2 S py 65 0.032912 2 S pz Vector 9 Occ=1.000000D+00 E=-6.007499D+00 MO Center= 5.5D-02, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.505746 3 S px 56 0.494004 2 S px 90 -0.270807 3 S px 53 0.264522 2 S px 100 -0.042993 3 S px 63 0.042010 2 S px Vector 10 Occ=1.000000D+00 E=-6.007491D+00 MO Center= -5.5D-02, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.505854 2 S px 93 0.494114 3 S px 53 0.270798 2 S px 90 0.264512 3 S px 63 0.042372 2 S px 100 0.041374 3 S px Vector 11 Occ=1.000000D+00 E=-4.023068D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.032290 1 Pt s 2 -0.901997 1 Pt s 4 0.308637 1 Pt s 1 0.305184 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.273450D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489709 1 Pt px 7 0.457777 1 Pt px 13 0.122569 1 Pt px Vector 13 Occ=1.000000D+00 E=-2.252673D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.353393 1 Pt py 12 0.344134 1 Pt pz 8 0.329257 1 Pt py 9 0.320630 1 Pt pz 14 0.085447 1 Pt py 15 0.083209 1 Pt pz Vector 14 Occ=1.000000D+00 E=-2.252668D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.353393 1 Pt pz 11 -0.344134 1 Pt py 9 0.329257 1 Pt pz 8 -0.320630 1 Pt py 15 0.085448 1 Pt pz 14 -0.083209 1 Pt py Vector 15 Occ=1.000000D+00 E=-8.006728D-01 MO Center= 3.9D-05, 1.6D-02, 1.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.511617 2 S s 88 0.511623 3 S s 50 -0.257448 2 S s 87 -0.257450 3 S s 52 0.199564 2 S s 89 0.199566 3 S s 49 -0.156444 2 S s 86 -0.156445 3 S s 3 -0.118301 1 Pt s 25 0.092974 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-7.856377D-01 MO Center= -5.3D-06, 1.7D-02, 1.6D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.532049 2 S s 88 -0.532044 3 S s 50 -0.265926 2 S s 87 0.265924 3 S s 52 0.194147 2 S s 89 -0.194145 3 S s 49 -0.161812 2 S s 86 0.161811 3 S s 48 0.075132 2 S s 85 -0.075131 3 S s Vector 17 Occ=1.000000D+00 E=-4.618011D-01 MO Center= 2.1D-05, 1.5D-02, 1.4D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.362549 1 Pt dxx 66 0.312249 2 S px 103 -0.312250 3 S px 25 0.245263 1 Pt dxx 3 -0.223872 1 Pt s 22 -0.195632 1 Pt dyy 24 -0.195633 1 Pt dzz 63 0.154480 2 S px 100 -0.154480 3 S px 51 -0.141641 2 S s Vector 18 Occ=1.000000D+00 E=-4.256472D-01 MO Center= 1.8D-05, 1.3D-02, 1.2D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.556135 1 Pt dxy 21 0.545585 1 Pt dxz 26 0.292355 1 Pt dxy 27 0.286809 1 Pt dxz 67 -0.220859 2 S py 104 0.220860 3 S py 68 -0.216670 2 S pz 105 0.216671 3 S pz 64 -0.107303 2 S py 101 0.107303 3 S py Vector 19 Occ=1.000000D+00 E=-4.256414D-01 MO Center= 2.2D-05, 1.3D-02, 1.3D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.556115 1 Pt dxz 20 0.545566 1 Pt dxy 27 -0.292349 1 Pt dxz 26 0.286803 1 Pt dxy 68 0.220899 2 S pz 105 -0.220900 3 S pz 67 -0.216708 2 S py 104 0.216709 3 S py 65 0.107322 2 S pz 102 -0.107323 3 S pz Vector 20 Occ=1.000000D+00 E=-3.813369D-01 MO Center= 8.1D-06, 1.8D-02, 1.8D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.343003 2 S pz 105 0.343002 3 S pz 67 -0.292070 2 S py 104 -0.292069 3 S py 65 0.166488 2 S pz 102 0.166488 3 S pz 64 -0.141766 2 S py 101 -0.141766 3 S py 71 0.134653 2 S pz 108 0.134653 3 S pz Vector 21 Occ=1.000000D+00 E=-3.813361D-01 MO Center= 1.7D-05, 1.8D-02, 1.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.343014 2 S py 104 0.343013 3 S py 68 0.292082 2 S pz 105 0.292082 3 S pz 64 0.166494 2 S py 101 0.166494 3 S py 65 0.141773 2 S pz 102 0.141773 3 S pz 70 0.134655 2 S py 107 0.134655 3 S py Vector 22 Occ=1.000000D+00 E=-3.640678D-01 MO Center= 1.6D-05, 1.8D-02, 1.7D-02, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.442087 2 S px 103 0.442087 3 S px 63 0.209159 2 S px 100 0.209158 3 S px 69 0.178555 2 S px 106 0.178555 3 S px 10 0.148211 1 Pt px 56 -0.144357 2 S px 93 -0.144356 3 S px 16 -0.117544 1 Pt px Vector 23 Occ=1.000000D+00 E=-3.626455D-01 MO Center= 2.4D-05, 8.0D-03, 7.7D-03, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.606415 1 Pt dyy 24 -0.606416 1 Pt dzz 28 0.296737 1 Pt dyy 30 -0.296737 1 Pt dzz 34 0.099969 1 Pt dyy 36 -0.099969 1 Pt dzz 23 -0.046701 1 Pt dyz Vector 24 Occ=1.000000D+00 E=-3.170392D-01 MO Center= 1.4D-05, 1.4D-02, 1.3D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.666536 1 Pt dxz 20 0.629927 1 Pt dxy 27 -0.324855 1 Pt dxz 26 0.307013 1 Pt dxy 68 -0.247765 2 S pz 105 0.247765 3 S pz 67 0.234158 2 S py 104 -0.234157 3 S py 65 -0.122477 2 S pz 71 -0.122384 2 S pz Vector 25 Occ=1.000000D+00 E=-3.170362D-01 MO Center= 1.3D-05, 1.2D-02, 1.1D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.666512 1 Pt dxy 21 0.629904 1 Pt dxz 26 0.324848 1 Pt dxy 27 0.307006 1 Pt dxz 67 0.247720 2 S py 104 -0.247717 3 S py 68 0.234113 2 S pz 105 -0.234111 3 S pz 64 0.122455 2 S py 70 0.122362 2 S py Vector 26 Occ=1.000000D+00 E=-3.099361D-01 MO Center= 1.7D-05, 9.6D-03, 9.2D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.505328 1 Pt dxx 5 0.491820 1 Pt s 3 -0.384375 1 Pt s 25 -0.254773 1 Pt dxx 6 0.250402 1 Pt s 22 0.238581 1 Pt dyy 24 0.238583 1 Pt dzz 2 0.227727 1 Pt s 28 0.133506 1 Pt dyy 30 0.133507 1 Pt dzz Vector 27 Occ=0.000000D+00 E=-2.366724D-01 MO Center= 1.9D-05, 9.0D-03, 8.7D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.172084 1 Pt dyz 29 0.597739 1 Pt dyz 35 0.265768 1 Pt dyz 82 0.026435 2 S dyz 119 0.026435 3 S dyz Vector 28 Occ=0.000000D+00 E=-5.460123D-02 MO Center= 1.7D-05, 4.1D-03, 3.9D-03, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.761380 1 Pt s 5 0.890678 1 Pt s 4 -0.425386 1 Pt s 19 0.330778 1 Pt dxx 52 -0.330453 2 S s 89 -0.330453 3 S s 3 -0.303020 1 Pt s 69 -0.302821 2 S px 106 0.302821 3 S px 66 -0.286621 2 S px Vector 29 Occ=0.000000D+00 E=-1.054916D-02 MO Center= 1.7D-05, 9.1D-03, 9.4D-03, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.710122 1 Pt pz 17 0.645762 1 Pt py 15 -0.205371 1 Pt pz 14 0.186759 1 Pt py 71 0.187327 2 S pz 108 0.187327 3 S pz 12 0.185300 1 Pt pz 70 -0.170348 2 S py 107 -0.170348 3 S py 11 -0.168507 1 Pt py Vector 30 Occ=0.000000D+00 E=-1.054549D-02 MO Center= 1.8D-05, 2.3D-02, 2.1D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.710061 1 Pt py 18 0.645700 1 Pt pz 14 0.205337 1 Pt py 15 0.186724 1 Pt pz 70 -0.187338 2 S py 107 -0.187339 3 S py 11 -0.185275 1 Pt py 71 -0.170359 2 S pz 108 -0.170359 3 S pz 12 -0.168481 1 Pt pz Vector 31 Occ=0.000000D+00 E= 2.094026D-02 MO Center= 1.7D-05, 1.3D-02, 1.3D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.467789 2 S s 96 -1.467788 3 S s 16 0.839834 1 Pt px 69 0.535403 2 S px 106 0.535403 3 S px 60 -0.379465 2 S px 97 -0.379466 3 S px 52 -0.297662 2 S s 89 0.297661 3 S s 51 -0.224498 2 S s Vector 32 Occ=0.000000D+00 E= 3.669304D-02 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.234726 2 S s 96 1.234727 3 S s 4 -1.102926 1 Pt s 31 -1.072649 1 Pt dxx 5 0.877800 1 Pt s 69 0.723245 2 S px 106 -0.723245 3 S px 34 -0.719126 1 Pt dyy 36 -0.719126 1 Pt dzz 6 0.674124 1 Pt s Vector 33 Occ=0.000000D+00 E= 5.841229D-02 MO Center= 6.0D-05, 4.6D-02, 4.4D-02, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.888297 1 Pt s 60 -1.942153 2 S px 97 1.942173 3 S px 59 -1.614227 2 S s 96 -1.614265 3 S s 52 0.749688 2 S s 89 0.749681 3 S s 5 -0.641993 1 Pt s 69 0.561268 2 S px 106 -0.561261 3 S px Vector 34 Occ=0.000000D+00 E= 5.913072D-02 MO Center= 1.8D-05, 2.0D-02, 2.0D-02, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.903367 2 S pz 99 -0.903368 3 S pz 61 0.868173 2 S py 98 0.868173 3 S py 18 0.712074 1 Pt pz 17 -0.684334 1 Pt py 71 0.290962 2 S pz 108 0.290962 3 S pz 70 -0.279626 2 S py 107 -0.279626 3 S py Vector 35 Occ=0.000000D+00 E= 5.915680D-02 MO Center= -3.3D-05, 2.2D-03, 2.1D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.888929 2 S py 98 0.888920 3 S py 62 0.854260 2 S pz 99 0.854253 3 S pz 6 0.698654 1 Pt s 17 -0.699370 1 Pt py 18 -0.672093 1 Pt pz 60 -0.361398 2 S px 97 0.361288 3 S px 59 -0.295940 2 S s Vector 36 Occ=0.000000D+00 E= 6.742718D-02 MO Center= 2.6D-05, 7.1D-03, 6.7D-03, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.909337 2 S py 98 -0.909339 3 S py 62 0.886243 2 S pz 99 -0.886246 3 S pz 70 -0.386150 2 S py 107 0.386151 3 S py 71 -0.376344 2 S pz 108 0.376345 3 S pz 67 -0.063726 2 S py 104 0.063726 3 S py Vector 37 Occ=0.000000D+00 E= 6.743083D-02 MO Center= 1.6D-05, 1.7D-02, 1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.909382 2 S pz 99 0.909381 3 S pz 61 0.886286 2 S py 98 -0.886286 3 S py 71 0.386233 2 S pz 108 -0.386233 3 S pz 70 -0.376423 2 S py 107 0.376423 3 S py 68 0.063729 2 S pz 105 -0.063729 3 S pz Vector 38 Occ=0.000000D+00 E= 7.866671D-02 MO Center= 1.4D-05, 3.6D-02, 3.4D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.673477 2 S s 96 -2.673476 3 S s 16 2.253744 1 Pt px 60 1.998570 2 S px 97 1.998569 3 S px 78 -0.147353 2 S dxx 115 0.147353 3 S dxx 69 0.107499 2 S px 106 0.107499 3 S px 51 -0.100184 2 S s Vector 39 Occ=0.000000D+00 E= 1.763820D-01 MO Center= 1.7D-05, -1.9D-04, -1.8D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.018989 1 Pt px 59 4.267001 2 S s 96 -4.266989 3 S s 69 2.053658 2 S px 106 2.053658 3 S px 52 1.610279 2 S s 89 -1.610280 3 S s 60 0.555107 2 S px 97 0.555101 3 S px 78 -0.243497 2 S dxx Vector 40 Occ=0.000000D+00 E= 1.803007D-01 MO Center= 1.7D-05, -1.3D-04, -1.3D-04, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.621590 1 Pt s 59 -6.262656 2 S s 96 -6.262664 3 S s 4 -3.893174 1 Pt s 34 -3.429366 1 Pt dyy 36 -3.429362 1 Pt dzz 60 -3.367627 2 S px 97 3.367629 3 S px 31 -3.313126 1 Pt dxx 25 -1.921786 1 Pt dxx Vector 41 Occ=0.000000D+00 E= 2.075318D-01 MO Center= 1.8D-05, 1.2D-02, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.796846 1 Pt dyy 36 -0.796860 1 Pt dzz 81 0.270997 2 S dyy 83 -0.270995 2 S dzz 118 0.270997 3 S dyy 120 -0.270995 3 S dzz 28 -0.267333 1 Pt dyy 30 0.267323 1 Pt dzz 22 -0.204575 1 Pt dyy 24 0.204576 1 Pt dzz Vector 42 Occ=0.000000D+00 E= 2.141097D-01 MO Center= 1.9D-05, 1.2D-02, 1.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.554391 1 Pt dyz 82 0.569391 2 S dyz 119 0.569392 3 S dyz 29 -0.565784 1 Pt dyz 23 -0.434619 1 Pt dyz 76 0.136460 2 S dyz 113 0.136461 3 S dyz 34 0.032634 1 Pt dyy 36 -0.032785 1 Pt dzz Vector 43 Occ=0.000000D+00 E= 2.330765D-01 MO Center= 1.8D-05, 1.4D-02, 1.3D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.367514 1 Pt dxz 32 1.281789 1 Pt dxy 71 -0.632275 2 S pz 108 0.632275 3 S pz 70 0.592645 2 S py 107 -0.592645 3 S py 80 0.399450 2 S dxz 117 0.399450 3 S dxz 27 0.395726 1 Pt dxz 79 -0.374412 2 S dxy Vector 44 Occ=0.000000D+00 E= 2.330832D-01 MO Center= 1.8D-05, 1.5D-02, 1.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.367590 1 Pt dxy 33 1.281866 1 Pt dxz 70 0.632213 2 S py 107 -0.632213 3 S py 71 0.592579 2 S pz 108 -0.592579 3 S pz 79 -0.399430 2 S dxy 116 -0.399431 3 S dxy 26 -0.395693 1 Pt dxy 80 -0.374391 2 S dxz Vector 45 Occ=0.000000D+00 E= 2.586966D-01 MO Center= 1.9D-05, 1.9D-02, 1.8D-02, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.324454 1 Pt s 52 -3.065558 2 S s 89 -3.065560 3 S s 69 -2.966319 2 S px 106 2.966320 3 S px 31 1.908113 1 Pt dxx 60 1.542242 2 S px 97 -1.542245 3 S px 4 -1.070909 1 Pt s 6 0.962968 1 Pt s Vector 46 Occ=0.000000D+00 E= 2.774199D-01 MO Center= 1.5D-05, 1.4D-02, 1.4D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.315869 2 S s 96 -2.315871 3 S s 60 2.168052 2 S px 97 2.168051 3 S px 16 2.139637 1 Pt px 69 -1.368882 2 S px 106 -1.368877 3 S px 13 -0.748258 1 Pt px 52 -0.715496 2 S s 89 0.715492 3 S s Vector 47 Occ=0.000000D+00 E= 2.850142D-01 MO Center= 1.9D-05, 1.7D-02, 1.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.315528 2 S pz 108 1.315530 3 S pz 70 -1.183538 2 S py 107 -1.183539 3 S py 62 -0.824090 2 S pz 99 -0.824091 3 S pz 61 0.741401 2 S py 98 0.741402 3 S py 68 -0.460307 2 S pz 105 -0.460307 3 S pz Vector 48 Occ=0.000000D+00 E= 2.850157D-01 MO Center= 1.8D-05, 2.8D-02, 2.7D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.315297 2 S py 107 1.315299 3 S py 71 1.183301 2 S pz 108 1.183302 3 S pz 61 -0.824045 2 S py 98 -0.824046 3 S py 62 -0.741354 2 S pz 99 -0.741356 3 S pz 67 -0.460225 2 S py 104 -0.460226 3 S py Vector 49 Occ=0.000000D+00 E= 2.905442D-01 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.086111 2 S dyz 119 -1.086111 3 S dyz 76 0.250298 2 S dyz 113 -0.250298 3 S dyz 41 -0.124151 1 Pt fxyz 81 -0.026887 2 S dyy 83 0.026764 2 S dzz 118 0.026887 3 S dyy 120 -0.026764 3 S dzz Vector 50 Occ=0.000000D+00 E= 2.906196D-01 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.542990 2 S dyy 83 -0.543001 2 S dzz 118 -0.542991 3 S dyy 120 0.543001 3 S dzz 75 0.125168 2 S dyy 77 -0.125170 2 S dzz 112 -0.125168 3 S dyy 114 0.125170 3 S dzz 40 -0.064200 1 Pt fxyy 42 0.064200 1 Pt fxzz Vector 51 Occ=0.000000D+00 E= 3.086645D-01 MO Center= 1.4D-05, 1.6D-02, 1.7D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.465052 2 S pz 108 -1.465051 3 S pz 70 -1.287298 2 S py 107 1.287297 3 S py 62 -1.090981 2 S pz 99 1.090980 3 S pz 61 0.958617 2 S py 98 -0.958616 3 S py 68 -0.497479 2 S pz 105 0.497478 3 S pz Vector 52 Occ=0.000000D+00 E= 3.086666D-01 MO Center= 1.4D-05, 2.8D-02, 2.6D-02, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.465009 2 S py 107 -1.465006 3 S py 71 1.287254 2 S pz 108 -1.287252 3 S pz 61 -1.090894 2 S py 98 1.090893 3 S py 62 -0.958527 2 S pz 99 0.958526 3 S pz 67 -0.497456 2 S py 104 0.497455 3 S py Vector 53 Occ=0.000000D+00 E= 3.145523D-01 MO Center= 2.7D-05, 1.5D-02, 1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.145313 1 Pt s 4 -4.741346 1 Pt s 31 -3.127548 1 Pt dxx 28 -2.269914 1 Pt dyy 30 -2.269912 1 Pt dzz 34 -2.230655 1 Pt dyy 36 -2.230659 1 Pt dzz 25 -2.170224 1 Pt dxx 52 -2.067536 2 S s 89 -2.067530 3 S s Vector 54 Occ=0.000000D+00 E= 3.376784D-01 MO Center= -2.9D-06, 6.1D-03, 5.9D-03, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.775072 1 Pt pz 80 0.718894 2 S dxz 117 -0.718901 3 S dxz 17 0.708750 1 Pt py 79 -0.657400 2 S dxy 116 0.657393 3 S dxy 15 0.519203 1 Pt pz 14 -0.474785 1 Pt py 71 0.336193 2 S pz 108 0.336094 3 S pz Vector 55 Occ=0.000000D+00 E= 3.376798D-01 MO Center= -4.1D-02, 1.3D-02, 1.2D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.238083 1 Pt px 96 -1.053854 3 S s 59 1.041372 2 S s 69 0.907718 2 S px 106 0.902609 3 S px 17 0.646264 1 Pt py 52 -0.624297 2 S s 79 -0.598987 2 S dxy 116 0.599420 3 S dxy 18 0.583835 1 Pt pz Vector 56 Occ=0.000000D+00 E= 3.376807D-01 MO Center= 4.1D-02, 1.6D-02, 1.6D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.835479 1 Pt px 59 1.557338 2 S s 96 -1.548908 3 S s 69 1.340245 2 S px 106 1.343688 3 S px 89 0.849319 3 S s 52 -0.721901 2 S s 115 -0.541348 3 S dxx 78 0.522500 2 S dxx 17 -0.428231 1 Pt py Vector 57 Occ=0.000000D+00 E= 3.511051D-01 MO Center= 1.5D-05, 2.5D-02, 2.4D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.647970 1 Pt dyy 36 -0.647956 1 Pt dzz 81 -0.477984 2 S dyy 83 0.477977 2 S dzz 118 -0.477983 3 S dyy 120 0.477976 3 S dzz 28 -0.182041 1 Pt dyy 30 0.182052 1 Pt dzz 22 -0.122512 1 Pt dyy 24 0.122510 1 Pt dzz Vector 58 Occ=0.000000D+00 E= 3.537569D-01 MO Center= 1.4D-05, 2.3D-02, 2.2D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.346601 1 Pt dyz 82 -0.940026 2 S dyz 119 -0.940025 3 S dyz 29 -0.403988 1 Pt dyz 23 -0.265986 1 Pt dyz 76 -0.222524 2 S dyz 113 -0.222524 3 S dyz 36 -0.031393 1 Pt dzz 34 0.029476 1 Pt dyy Vector 59 Occ=0.000000D+00 E= 5.057713D-01 MO Center= 1.2D-04, 3.7D-03, 3.6D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.181993 1 Pt s 5 10.188806 1 Pt s 4 -8.663858 1 Pt s 34 -6.335468 1 Pt dyy 36 -6.335470 1 Pt dzz 31 -5.464607 1 Pt dxx 59 -5.219754 2 S s 96 -5.219315 3 S s 25 -4.130137 1 Pt dxx 52 4.130062 2 S s Vector 60 Occ=0.000000D+00 E= 5.063934D-01 MO Center= -8.3D-05, -5.7D-03, -5.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.826650 1 Pt px 52 7.880171 2 S s 89 -7.879647 3 S s 59 3.496020 2 S s 96 -3.496687 3 S s 69 2.756615 2 S px 106 2.756471 3 S px 51 -2.114906 2 S s 88 2.114748 3 S s 81 -1.350696 2 S dyy Vector 61 Occ=0.000000D+00 E= 5.490800D-01 MO Center= 1.6D-05, 1.1D-02, 9.6D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.083272 1 Pt pz 14 -1.877022 1 Pt py 12 -0.871127 1 Pt pz 11 0.784883 1 Pt py 18 -0.722114 1 Pt pz 17 0.650590 1 Pt py 39 -0.480360 1 Pt fxxz 62 0.449027 2 S pz 99 0.449026 3 S pz 38 0.432807 1 Pt fxxy Vector 62 Occ=0.000000D+00 E= 5.490827D-01 MO Center= 1.4D-05, -2.7D-03, -1.8D-03, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.081992 1 Pt py 15 1.875706 1 Pt pz 11 -0.870594 1 Pt py 12 -0.784335 1 Pt pz 17 -0.722192 1 Pt py 6 -0.659880 1 Pt s 18 -0.650669 1 Pt pz 38 -0.480009 1 Pt fxxy 61 0.448457 2 S py 98 0.448455 3 S py Vector 63 Occ=0.000000D+00 E= 5.727209D-01 MO Center= 1.7D-05, 1.2D-02, 1.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.157988 1 Pt dxz 32 2.069836 1 Pt dxy 71 -0.903433 2 S pz 108 0.903434 3 S pz 70 0.866530 2 S py 107 -0.866531 3 S py 80 -0.817982 2 S dxz 117 -0.817983 3 S dxz 79 0.784569 2 S dxy 116 0.784570 3 S dxy Vector 64 Occ=0.000000D+00 E= 5.727655D-01 MO Center= 1.9D-05, 2.4D-02, 2.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.158305 1 Pt dxy 33 2.070141 1 Pt dxz 70 0.902948 2 S py 107 -0.902949 3 S py 71 0.866062 2 S pz 108 -0.866063 3 S pz 79 0.817768 2 S dxy 116 0.817768 3 S dxy 80 0.784362 2 S dxz 117 0.784363 3 S dxz Vector 65 Occ=0.000000D+00 E= 5.926800D-01 MO Center= 1.7D-05, 2.4D-02, 2.4D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.124042 1 Pt s 4 -3.697225 1 Pt s 31 -2.487771 1 Pt dxx 6 2.463295 1 Pt s 28 -1.691045 1 Pt dyy 30 -1.691044 1 Pt dzz 34 -1.333395 1 Pt dyy 36 -1.333397 1 Pt dzz 25 -1.278502 1 Pt dxx 69 -0.925728 2 S px Vector 66 Occ=0.000000D+00 E= 7.082983D-01 MO Center= 1.7D-05, 6.7D-03, 6.4D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.760195 2 S s 89 -8.760193 3 S s 31 8.696707 1 Pt dxx 6 -3.289744 1 Pt s 69 -3.114228 2 S px 106 3.114227 3 S px 5 2.329723 1 Pt s 51 1.520748 2 S s 88 1.520747 3 S s 60 1.476963 2 S px Vector 67 Occ=0.000000D+00 E= 8.851258D-01 MO Center= 1.8D-05, 1.1D-02, 1.0D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.547743 1 Pt px 52 2.957185 2 S s 89 -2.957189 3 S s 69 1.510364 2 S px 106 1.510365 3 S px 10 -1.353345 1 Pt px 16 1.023515 1 Pt px 51 -1.010840 2 S s 88 1.010840 3 S s 37 -0.832009 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 1.087133D+00 MO Center= 1.7D-05, 9.2D-03, 8.8D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 40.776137 1 Pt s 4 -23.137494 1 Pt s 6 14.158112 1 Pt s 25 -12.241497 1 Pt dxx 28 -11.864305 1 Pt dyy 30 -11.864305 1 Pt dzz 31 -9.148627 1 Pt dxx 34 -8.172662 1 Pt dyy 36 -8.172662 1 Pt dzz 3 4.497899 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.284541D+00 MO Center= 1.8D-05, 9.4D-03, 9.1D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442060 1 Pt dyy 30 -1.442062 1 Pt dzz 22 -0.949208 1 Pt dyy 24 0.949208 1 Pt dzz 34 -0.686359 1 Pt dyy 36 0.686357 1 Pt dzz 29 -0.112610 1 Pt dyz 23 0.074148 1 Pt dyz 35 0.053577 1 Pt dyz Vector 70 Occ=0.000000D+00 E= 1.304268D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.871933 1 Pt dyz 23 -1.915494 1 Pt dyz 35 -1.357800 1 Pt dyz 28 0.056358 1 Pt dyy 30 -0.055803 1 Pt dzz 22 -0.037424 1 Pt dyy 24 0.037359 1 Pt dzz 82 0.033857 2 S dyz 119 0.033857 3 S dyz 36 0.026745 1 Pt dzz Vector 71 Occ=0.000000D+00 E= 1.304492D+00 MO Center= 2.1D-05, 8.0D-03, 7.7D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 6.034316 2 S s 89 -6.034331 3 S s 16 3.683688 1 Pt px 81 -1.921811 2 S dyy 83 -1.921812 2 S dzz 118 1.921816 3 S dyy 120 1.921816 3 S dzz 78 -1.764431 2 S dxx 115 1.764435 3 S dxx 69 1.282890 2 S px Vector 72 Occ=0.000000D+00 E= 1.321598D+00 MO Center= 1.7D-05, 1.2D-02, 1.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.124898 1 Pt dxz 26 2.034791 1 Pt dxy 21 1.334628 1 Pt dxz 33 1.309904 1 Pt dxz 20 -1.278033 1 Pt dxy 32 -1.254355 1 Pt dxy 68 0.259459 2 S pz 105 -0.259459 3 S pz 67 -0.248455 2 S py 104 0.248456 3 S py Vector 73 Occ=0.000000D+00 E= 1.321632D+00 MO Center= 1.4D-05, 1.9D-02, 1.8D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.123329 1 Pt dxy 27 2.033273 1 Pt dxz 20 -1.333499 1 Pt dxy 32 -1.309536 1 Pt dxy 21 -1.276941 1 Pt dxz 33 -1.253998 1 Pt dxz 67 -0.259410 2 S py 104 0.259409 3 S py 68 -0.248408 2 S pz 105 0.248408 3 S pz Vector 74 Occ=0.000000D+00 E= 1.341653D+00 MO Center= 1.5D-05, 2.1D-02, 2.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.516863 1 Pt fxxy 39 1.467643 1 Pt fxxz 67 0.410601 2 S py 104 0.410602 3 S py 43 -0.400145 1 Pt fyyy 46 -0.400289 1 Pt fzzz 68 0.397277 2 S pz 105 0.397278 3 S pz 64 -0.394751 2 S py 101 -0.394751 3 S py Vector 75 Occ=0.000000D+00 E= 1.341665D+00 MO Center= 1.7D-05, 1.2D-02, 1.1D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.517297 1 Pt fxxz 38 1.468058 1 Pt fxxy 68 -0.410790 2 S pz 105 -0.410790 3 S pz 43 -0.400470 1 Pt fyyy 46 0.400326 1 Pt fzzz 67 0.397458 2 S py 104 0.397459 3 S py 65 0.394947 2 S pz 102 0.394947 3 S pz Vector 76 Occ=0.000000D+00 E= 1.351986D+00 MO Center= 1.7D-05, 7.1D-03, 6.8D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.926000 1 Pt fxyy 42 -1.926000 1 Pt fxzz 41 -0.148681 1 Pt fxyz 75 0.058865 2 S dyy 77 -0.058864 2 S dzz 112 -0.058865 3 S dyy 114 0.058865 3 S dzz Vector 77 Occ=0.000000D+00 E= 1.370688D+00 MO Center= 1.7D-05, 7.8D-03, 7.5D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.851255 1 Pt fxyz 76 0.120825 2 S dyz 113 -0.120825 3 S dyz 40 0.074239 1 Pt fxyy 42 -0.074414 1 Pt fxzz Vector 78 Occ=0.000000D+00 E= 1.379770D+00 MO Center= 2.5D-05, 4.8D-03, 4.6D-03, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 12.388834 1 Pt s 6 11.815387 1 Pt s 4 -8.735130 1 Pt s 52 6.932011 2 S s 89 6.932047 3 S s 25 -4.852882 1 Pt dxx 31 -4.313201 1 Pt dxx 34 -4.303280 1 Pt dyy 36 -4.303283 1 Pt dzz 28 -3.861715 1 Pt dyy Vector 79 Occ=0.000000D+00 E= 1.386089D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.777810 1 Pt fyzz 44 -1.587880 1 Pt fyyz 43 -0.554502 1 Pt fyyy 46 0.489676 1 Pt fzzz 39 0.241849 1 Pt fxxz 38 -0.232641 1 Pt fxxy 68 0.078454 2 S pz 105 0.078454 3 S pz 67 -0.075468 2 S py 104 -0.075468 3 S py Vector 80 Occ=0.000000D+00 E= 1.386094D+00 MO Center= 1.3D-05, 7.8D-03, 7.5D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.777346 1 Pt fyyz 45 1.587493 1 Pt fyzz 46 -0.554109 1 Pt fzzz 43 -0.489299 1 Pt fyyy 5 -0.296137 1 Pt s 6 -0.289389 1 Pt s 38 -0.242552 1 Pt fxxy 39 -0.233317 1 Pt fxxz 4 0.207911 1 Pt s 52 -0.161134 2 S s Vector 81 Occ=0.000000D+00 E= 1.489244D+00 MO Center= 1.6D-05, 1.7D-02, 1.6D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.589757 2 S s 89 -5.589754 3 S s 16 1.956040 1 Pt px 78 -1.872483 2 S dxx 115 1.872483 3 S dxx 81 -1.860241 2 S dyy 83 -1.860241 2 S dzz 118 1.860239 3 S dyy 120 1.860239 3 S dzz 50 -0.758862 2 S s Vector 82 Occ=0.000000D+00 E= 1.588097D+00 MO Center= 2.4D-05, 1.7D-02, 1.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.995046 2 S pz 105 0.995049 3 S pz 67 0.945610 2 S py 104 -0.945613 3 S py 65 0.885550 2 S pz 102 -0.885553 3 S pz 64 -0.841554 2 S py 101 0.841557 3 S py 71 0.832410 2 S pz 108 -0.832413 3 S pz Vector 83 Occ=0.000000D+00 E= 1.588103D+00 MO Center= 2.4D-05, 1.6D-02, 1.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.995021 2 S py 104 -0.995024 3 S py 68 0.945586 2 S pz 105 -0.945589 3 S pz 64 -0.885525 2 S py 101 0.885528 3 S py 65 -0.841530 2 S pz 102 0.841533 3 S pz 70 -0.832382 2 S py 107 0.832385 3 S py Vector 84 Occ=0.000000D+00 E= 1.609009D+00 MO Center= 9.7D-06, 1.7D-02, 1.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 -0.913842 2 S py 104 -0.913839 3 S py 68 -0.887172 2 S pz 105 -0.887169 3 S pz 38 0.856472 1 Pt fxxy 39 0.831478 1 Pt fxxz 64 0.811169 2 S py 101 0.811166 3 S py 65 0.787496 2 S pz 102 0.787493 3 S pz Vector 85 Occ=0.000000D+00 E= 1.609017D+00 MO Center= 9.8D-06, 1.6D-02, 1.5D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.913814 2 S pz 105 0.913811 3 S pz 67 -0.887146 2 S py 104 -0.887142 3 S py 39 -0.856567 1 Pt fxxz 38 0.831568 1 Pt fxxy 65 -0.811145 2 S pz 102 -0.811142 3 S pz 64 0.787473 2 S py 101 0.787469 3 S py Vector 86 Occ=0.000000D+00 E= 1.700812D+00 MO Center= 1.8D-05, 1.1D-02, 1.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.149324 1 Pt s 4 -11.135821 1 Pt s 31 -7.959609 1 Pt dxx 6 7.508956 1 Pt s 52 6.677567 2 S s 89 6.677565 3 S s 28 -6.255212 1 Pt dyy 30 -6.255212 1 Pt dzz 25 -3.749763 1 Pt dxx 34 -3.503973 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.898320D+00 MO Center= 1.6D-05, 1.5D-02, 1.4D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.999959 2 S s 89 -2.999962 3 S s 16 1.438166 1 Pt px 69 1.391064 2 S px 106 1.391065 3 S px 66 -1.265576 2 S px 103 -1.265575 3 S px 81 -1.030424 2 S dyy 83 -1.030426 2 S dzz 118 1.030425 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.981992D+00 MO Center= 1.7D-05, 1.6D-02, 1.5D-02, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.523436 1 Pt s 4 -5.393570 1 Pt s 28 -3.663724 1 Pt dyy 30 -3.663726 1 Pt dzz 6 2.968429 1 Pt s 34 -1.869962 1 Pt dyy 36 -1.869962 1 Pt dzz 31 -1.783213 1 Pt dxx 25 -1.661484 1 Pt dxx 52 1.540542 2 S s Vector 89 Occ=0.000000D+00 E= 1.992970D+00 MO Center= 4.3D-05, 1.7D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.668145 2 S dyy 77 -0.668140 2 S dzz 112 -0.668152 3 S dyy 114 0.668148 3 S dzz 81 -0.419776 2 S dyy 83 0.419790 2 S dzz 118 0.419781 3 S dyy 120 -0.419795 3 S dzz 40 -0.192257 1 Pt fxyy 42 0.192252 1 Pt fxzz Vector 90 Occ=0.000000D+00 E= 1.993005D+00 MO Center= 4.4D-05, 1.7D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.336019 2 S dyz 113 -1.336035 3 S dyz 82 -0.839454 2 S dyz 119 0.839464 3 S dyz 41 -0.394130 1 Pt fxyz 75 0.095215 2 S dyy 77 -0.095258 2 S dzz 112 -0.095216 3 S dyy 114 0.095259 3 S dzz 81 -0.059908 2 S dyy Vector 91 Occ=0.000000D+00 E= 2.005410D+00 MO Center= -9.7D-06, 1.7D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.355705 2 S dyz 113 1.355689 3 S dyz 82 -0.873671 2 S dyz 119 -0.873661 3 S dyz 35 0.242248 1 Pt dyz 29 -0.118392 1 Pt dyz 23 0.039428 1 Pt dyz Vector 92 Occ=0.000000D+00 E= 2.005483D+00 MO Center= -9.3D-06, 1.7D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.677850 2 S dyy 77 -0.677850 2 S dzz 112 0.677843 3 S dyy 114 -0.677842 3 S dzz 81 -0.436852 2 S dyy 83 0.436859 2 S dzz 118 -0.436847 3 S dyy 120 0.436854 3 S dzz 34 0.120819 1 Pt dyy 36 -0.120804 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 2.108180D+00 MO Center= 2.0D-05, 1.7D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.942198 2 S dxz 111 0.942200 3 S dxz 73 0.905341 2 S dxy 110 -0.905342 3 S dxy 39 -0.784469 1 Pt fxxz 38 0.753781 1 Pt fxxy 80 0.675492 2 S dxz 117 -0.675494 3 S dxz 79 -0.649068 2 S dxy 116 0.649069 3 S dxy Vector 94 Occ=0.000000D+00 E= 2.108218D+00 MO Center= 2.0D-05, 1.6D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.942110 2 S dxy 110 -0.942111 3 S dxy 74 0.905256 2 S dxz 111 -0.905257 3 S dxz 38 0.784255 1 Pt fxxy 39 0.753575 1 Pt fxxz 79 -0.675487 2 S dxy 116 0.675488 3 S dxy 80 -0.649063 2 S dxz 117 0.649064 3 S dxz Vector 95 Occ=0.000000D+00 E= 2.172759D+00 MO Center= 1.4D-05, 1.7D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.993935 2 S dxz 111 -0.993934 3 S dxz 73 0.950788 2 S dxy 110 0.950787 3 S dxy 80 0.830842 2 S dxz 117 0.830841 3 S dxz 79 -0.794775 2 S dxy 116 -0.794774 3 S dxy 33 0.626096 1 Pt dxz 32 -0.598916 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.172766D+00 MO Center= 1.4D-05, 1.7D-02, 1.6D-02, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.993907 2 S dxy 110 0.993905 3 S dxy 74 0.950761 2 S dxz 111 0.950759 3 S dxz 79 -0.830828 2 S dxy 116 -0.830827 3 S dxy 80 -0.794761 2 S dxz 117 -0.794761 3 S dxz 32 -0.626240 1 Pt dxy 33 -0.599056 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.368176D+00 MO Center= 1.7D-05, 9.7D-03, 9.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.329532 1 Pt pz 14 3.090624 1 Pt py 44 2.019449 1 Pt fyyz 46 2.004223 1 Pt fzzz 45 -1.876309 1 Pt fyzz 43 -1.859824 1 Pt fyyy 39 1.800588 1 Pt fxxz 38 -1.671383 1 Pt fxxy 12 0.674095 1 Pt pz 11 -0.625726 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.368179D+00 MO Center= 2.0D-05, 8.5D-03, 8.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.329342 1 Pt py 15 3.090434 1 Pt pz 45 -2.019313 1 Pt fyzz 43 -2.004100 1 Pt fyyy 44 -1.876171 1 Pt fyyz 46 -1.859701 1 Pt fzzz 38 -1.800627 1 Pt fxxy 39 -1.671422 1 Pt fxxz 11 -0.674049 1 Pt py 12 -0.625680 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.378428D+00 MO Center= 1.6D-05, 1.6D-02, 1.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.894200 1 Pt px 13 1.424303 1 Pt px 52 1.305079 2 S s 89 -1.305082 3 S s 59 1.032309 2 S s 96 -1.032307 3 S s 51 -0.799181 2 S s 78 0.802134 2 S dxx 88 0.799182 3 S s 115 -0.802134 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.527431D+00 MO Center= 1.6D-05, 1.3D-02, 1.3D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.493702 1 Pt s 4 -4.562322 1 Pt s 28 -3.364212 1 Pt dyy 30 -3.364214 1 Pt dzz 52 -2.458462 2 S s 89 -2.458462 3 S s 6 1.740876 1 Pt s 66 -1.735781 2 S px 103 1.735782 3 S px 34 -1.485880 1 Pt dyy Vector 101 Occ=0.000000D+00 E= 2.685108D+00 MO Center= 1.7D-05, 9.9D-03, 9.5D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.128231 1 Pt px 40 -3.986089 1 Pt fxyy 42 -3.986092 1 Pt fxzz 37 -2.958653 1 Pt fxxx 10 -1.799248 1 Pt px 16 -0.809655 1 Pt px 66 0.664354 2 S px 103 0.664354 3 S px 78 0.648394 2 S dxx 115 -0.648394 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.725553D+00 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.805363 1 Pt s 25 -6.298939 1 Pt dxx 28 -5.540656 1 Pt dyy 30 -5.540655 1 Pt dzz 3 -4.518857 1 Pt s 31 -3.276406 1 Pt dxx 6 2.186979 1 Pt s 34 -2.160948 1 Pt dyy 36 -2.160948 1 Pt dzz 52 1.181497 2 S s Vector 103 Occ=0.000000D+00 E= 3.742758D+00 MO Center= 3.9D-05, 1.7D-02, 1.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.994144 1 Pt s 6 5.905599 1 Pt s 51 5.531963 2 S s 88 5.532014 3 S s 52 5.295506 2 S s 89 5.295560 3 S s 4 -4.464535 1 Pt s 28 -2.735576 1 Pt dyy 30 -2.735576 1 Pt dzz 31 -2.606457 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.758902D+00 MO Center= -4.4D-06, 1.7D-02, 1.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.744398 2 S s 89 -5.744349 3 S s 51 5.411469 2 S s 88 -5.411418 3 S s 81 -2.598824 2 S dyy 83 -2.598824 2 S dzz 118 2.598802 3 S dyy 120 2.598801 3 S dzz 78 -2.487087 2 S dxx 115 2.487063 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.213594D+01 MO Center= 3.8D-05, 1.7D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.646639 2 S s 88 3.646671 3 S s 5 2.666344 1 Pt s 6 2.468088 1 Pt s 52 2.408062 2 S s 89 2.408085 3 S s 49 -2.251720 2 S s 86 -2.251741 3 S s 4 -1.859905 1 Pt s 72 -1.687594 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.215373D+01 MO Center= -3.7D-06, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.627000 2 S s 88 -3.626967 3 S s 52 2.581519 2 S s 89 -2.581497 3 S s 49 -2.252801 2 S s 86 2.252781 3 S s 72 -1.708020 2 S dxx 109 1.708005 3 S dxx 75 -1.698678 2 S dyy 77 -1.698678 2 S dzz Vector 107 Occ=0.000000D+00 E= 1.332476D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.030176 1 Pt s 3 -13.985207 1 Pt s 19 -11.333105 1 Pt dxx 22 -11.375452 1 Pt dyy 24 -11.375452 1 Pt dzz 2 -6.332324 1 Pt s 1 2.405045 1 Pt s 5 1.787518 1 Pt s 25 -0.841955 1 Pt dxx 6 -0.804735 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.715738D+01 MO Center= 6.0D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.702155 2 S pz 95 -0.702168 3 S pz 57 0.672281 2 S py 94 0.672293 3 S py 55 0.618686 2 S pz 92 0.618697 3 S pz 54 -0.592362 2 S py 91 -0.592373 3 S py 65 0.480133 2 S pz 102 0.480142 3 S pz Vector 109 Occ=0.000000D+00 E= 1.715738D+01 MO Center= 6.2D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.702140 2 S py 94 0.702154 3 S py 58 0.672266 2 S pz 95 0.672279 3 S pz 54 -0.618672 2 S py 91 -0.618684 3 S py 55 -0.592349 2 S pz 92 -0.592361 3 S pz 64 -0.480123 2 S py 101 -0.480132 3 S py Vector 110 Occ=0.000000D+00 E= 1.716677D+01 MO Center= -2.6D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.701838 2 S pz 95 0.701825 3 S pz 57 0.673732 2 S py 94 -0.673719 3 S py 55 0.617990 2 S pz 92 -0.617978 3 S pz 54 -0.593241 2 S py 91 0.593230 3 S py 65 0.481853 2 S pz 102 -0.481844 3 S pz Vector 111 Occ=0.000000D+00 E= 1.716677D+01 MO Center= -2.8D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.701834 2 S py 94 -0.701820 3 S py 58 0.673727 2 S pz 95 -0.673714 3 S pz 54 -0.617986 2 S py 91 0.617974 3 S py 55 -0.593237 2 S pz 92 0.593226 3 S pz 64 -0.481850 2 S py 101 0.481841 3 S py Vector 112 Occ=0.000000D+00 E= 1.731767D+01 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984364 2 S px 93 0.984365 3 S px 53 -0.857936 2 S px 90 -0.857937 3 S px 63 -0.721158 2 S px 100 -0.721159 3 S px 66 0.504295 2 S px 103 0.504295 3 S px 13 0.395580 1 Pt px 69 -0.274299 2 S px Vector 113 Occ=0.000000D+00 E= 1.752996D+01 MO Center= 1.6D-05, 1.7D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001746 2 S px 93 1.001746 3 S px 31 0.915156 1 Pt dxx 52 -0.877654 2 S s 89 -0.877655 3 S s 53 0.859873 2 S px 90 -0.859872 3 S px 63 0.806207 2 S px 100 -0.806206 3 S px 66 -0.771496 2 S px Vector 114 Occ=0.000000D+00 E= 4.950105D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.101359 1 Pt pz 11 2.984162 1 Pt py 9 2.351946 1 Pt pz 8 -2.263068 1 Pt py 44 2.015110 1 Pt fyyz 46 2.015117 1 Pt fzzz 39 2.001497 1 Pt fxxz 43 -1.938968 1 Pt fyyy 45 -1.938960 1 Pt fyzz 38 -1.925862 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.950113D+01 MO Center= 1.7D-05, 9.4D-03, 9.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.101349 1 Pt py 12 2.984152 1 Pt pz 8 -2.351947 1 Pt py 9 -2.263069 1 Pt pz 43 -2.015137 1 Pt fyyy 45 -2.015129 1 Pt fyzz 38 -2.001505 1 Pt fxxy 44 -1.938978 1 Pt fyyz 46 -1.938987 1 Pt fzzz 39 -1.925870 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.044861D+01 MO Center= 1.7D-05, 9.3D-03, 9.0D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121221 1 Pt px 13 3.337920 1 Pt px 7 -3.274284 1 Pt px 40 -3.156723 1 Pt fxyy 42 -3.156723 1 Pt fxzz 37 -3.048900 1 Pt fxxx 16 -0.442969 1 Pt px 59 -0.344967 2 S s 96 0.344967 3 S s 52 0.236612 2 S s Vector 117 Occ=0.000000D+00 E= 7.971939D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.390538 1 Pt s 2 -9.888140 1 Pt s 19 -9.581362 1 Pt dxx 22 -9.593659 1 Pt dyy 24 -9.593659 1 Pt dzz 3 -9.030029 1 Pt s 1 4.699742 1 Pt s 5 -1.058017 1 Pt s 6 -0.705220 1 Pt s 31 0.329680 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.943985D+02 MO Center= 4.2D-05, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378220 2 S s 85 1.378234 3 S s 49 -1.226920 2 S s 86 -1.226933 3 S s 47 -1.098516 2 S s 84 -1.098527 3 S s 51 0.832384 2 S s 88 0.832393 3 S s 5 0.612477 1 Pt s 50 0.610479 2 S s Vector 119 Occ=0.000000D+00 E= 1.944158D+02 MO Center= -7.6D-06, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378387 2 S s 85 -1.378373 3 S s 49 -1.227783 2 S s 86 1.227770 3 S s 47 -1.098560 2 S s 84 1.098548 3 S s 51 0.827510 2 S s 88 -0.827501 3 S s 50 0.607847 2 S s 87 -0.607840 3 S s Vector 120 Occ=0.000000D+00 E= 2.982830D+02 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.692975 1 Pt s 2 -4.558469 1 Pt s 19 -3.884715 1 Pt dxx 22 -3.888931 1 Pt dyy 24 -3.888931 1 Pt dzz 3 -3.531479 1 Pt s 1 3.417781 1 Pt s 5 -0.514834 1 Pt s 6 -0.286066 1 Pt s 28 0.152726 1 Pt dyy DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.896296D+01 MO Center= 1.9D+00, 1.7D-02, 1.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.625829 3 S s 84 0.393159 3 S s 48 -0.190432 2 S s 47 -0.119634 2 S s Vector 2 Occ=1.000000D+00 E=-8.896296D+01 MO Center= -1.9D+00, 1.7D-02, 1.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.625829 2 S s 47 0.393159 2 S s 85 0.190433 3 S s 84 0.119634 3 S s Vector 3 Occ=1.000000D+00 E=-8.043344D+00 MO Center= 2.8D-01, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.442241 3 S s 50 -0.392243 2 S s 86 0.389738 3 S s 49 -0.345682 2 S s 85 -0.239804 3 S s 48 0.212697 2 S s 84 -0.089477 3 S s 47 0.079363 2 S s Vector 4 Occ=1.000000D+00 E=-8.043343D+00 MO Center= -2.8D-01, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.442310 2 S s 87 0.392321 3 S s 49 0.389747 2 S s 86 0.345692 3 S s 48 -0.239805 2 S s 85 -0.212698 3 S s 47 -0.089477 2 S s 84 -0.079363 3 S s Vector 5 Occ=1.000000D+00 E=-6.000841D+00 MO Center= 5.1D-02, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 -0.505631 3 S px 56 0.494653 2 S px 90 -0.270391 3 S px 53 0.264522 2 S px 100 -0.042927 3 S px 63 0.042010 2 S px Vector 6 Occ=1.000000D+00 E=-6.000832D+00 MO Center= -5.1D-02, 1.7D-02, 1.7D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.505744 2 S px 93 0.494769 3 S px 53 0.270381 2 S px 90 0.264512 3 S px 63 0.042276 2 S px 100 0.041344 3 S px Vector 7 Occ=1.000000D+00 E=-5.999344D+00 MO Center= 6.0D-01, 1.7D-02, 1.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.400197 3 S pz 94 0.394238 3 S py 58 -0.307240 2 S pz 57 -0.302294 2 S py 92 0.213398 3 S pz 91 0.210220 3 S py 55 -0.163831 2 S pz 54 -0.161193 2 S py 102 0.033328 3 S pz 101 0.032832 3 S py Vector 8 Occ=1.000000D+00 E=-5.999344D+00 MO Center= 5.4D-01, 1.7D-02, 1.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.396246 3 S py 95 -0.389899 3 S pz 57 -0.312333 2 S py 58 0.307887 2 S pz 91 0.211291 3 S py 92 -0.207907 3 S pz 54 -0.166546 2 S py 55 0.164176 2 S pz 101 0.032999 3 S py 102 -0.032471 3 S pz Vector 9 Occ=1.000000D+00 E=-5.999343D+00 MO Center= -6.0D-01, 1.7D-02, 1.7D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.400555 2 S pz 57 0.393883 2 S py 95 0.307615 3 S pz 94 0.301924 3 S py 55 0.213586 2 S pz 54 0.210028 2 S py 92 0.164028 3 S pz 91 0.160993 3 S py 65 0.033337 2 S pz 64 0.032781 2 S py Vector 10 Occ=1.000000D+00 E=-5.999343D+00 MO Center= -5.4D-01, 1.7D-02, 1.7D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.396609 2 S py 58 -0.389540 2 S pz 94 0.312703 3 S py 95 -0.307521 3 S pz 54 0.211482 2 S py 55 -0.207712 2 S pz 91 0.166740 3 S py 92 -0.163978 3 S pz 64 0.033008 2 S py 65 -0.032420 2 S pz Vector 11 Occ=1.000000D+00 E=-4.039692D+00 MO Center= 1.7D-05, 9.3D-03, 9.0D-03, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.030987 1 Pt s 2 -0.899732 1 Pt s 1 0.304424 1 Pt s 4 0.304797 1 Pt s 5 0.025048 1 Pt s Vector 12 Occ=1.000000D+00 E=-2.288259D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.354496 1 Pt py 12 0.342941 1 Pt pz 8 0.329796 1 Pt py 9 0.319046 1 Pt pz 14 0.083261 1 Pt py 15 0.080547 1 Pt pz Vector 13 Occ=1.000000D+00 E=-2.288250D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.354496 1 Pt pz 11 -0.342941 1 Pt py 9 0.329796 1 Pt pz 8 -0.319047 1 Pt py 15 0.083262 1 Pt pz 14 -0.080548 1 Pt py Vector 14 Occ=1.000000D+00 E=-2.264086D+00 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.489161 1 Pt px 7 0.457651 1 Pt px 13 0.123771 1 Pt px Vector 15 Occ=1.000000D+00 E=-7.226644D-01 MO Center= 3.3D-05, 1.6D-02, 1.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.462630 2 S s 88 0.462634 3 S s 50 -0.238898 2 S s 87 -0.238900 3 S s 52 0.209842 2 S s 89 0.209843 3 S s 49 -0.153082 2 S s 86 -0.153083 3 S s 3 -0.147008 1 Pt s 25 0.125893 1 Pt dxx Vector 16 Occ=1.000000D+00 E=-6.997363D-01 MO Center= 5.5D-07, 1.7D-02, 1.6D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.494714 2 S s 88 -0.494710 3 S s 50 -0.253450 2 S s 87 0.253448 3 S s 52 0.210857 2 S s 89 -0.210856 3 S s 49 -0.162638 2 S s 86 0.162637 3 S s 10 0.082175 1 Pt px 48 0.074678 2 S s Vector 17 Occ=1.000000D+00 E=-4.429415D-01 MO Center= 2.1D-05, 1.5D-02, 1.4D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.409456 1 Pt dxx 25 0.295751 1 Pt dxx 66 0.280945 2 S px 103 -0.280946 3 S px 22 -0.213993 1 Pt dyy 24 -0.213991 1 Pt dzz 51 -0.165709 2 S s 88 -0.165709 3 S s 3 -0.161341 1 Pt s 63 0.144358 2 S px Vector 18 Occ=1.000000D+00 E=-3.965245D-01 MO Center= 2.2D-05, 9.6D-03, 9.3D-03, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.229440 1 Pt dyz 29 0.590508 1 Pt dyz 35 0.174380 1 Pt dyz Vector 19 Occ=1.000000D+00 E=-3.867586D-01 MO Center= 1.0D-05, 1.1D-02, 1.1D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.752907 1 Pt dxy 21 0.730336 1 Pt dxz 26 0.399132 1 Pt dxy 27 0.387166 1 Pt dxz 32 0.136649 1 Pt dxy 33 0.132552 1 Pt dxz 67 -0.106811 2 S py 104 0.106810 3 S py 68 -0.103609 2 S pz 105 0.103608 3 S pz Vector 20 Occ=1.000000D+00 E=-3.867468D-01 MO Center= 1.9D-05, 1.1D-02, 1.0D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.752958 1 Pt dxz 20 0.730385 1 Pt dxy 27 -0.399160 1 Pt dxz 26 0.387193 1 Pt dxy 33 -0.136659 1 Pt dxz 32 0.132562 1 Pt dxy 68 0.106853 2 S pz 105 -0.106854 3 S pz 67 -0.103650 2 S py 104 0.103650 3 S py Vector 21 Occ=1.000000D+00 E=-3.672324D-01 MO Center= 1.6D-05, 9.7D-03, 9.4D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.607112 1 Pt dyy 24 -0.607112 1 Pt dzz 28 0.297513 1 Pt dyy 30 -0.297513 1 Pt dzz 34 0.097916 1 Pt dyy 36 -0.097915 1 Pt dzz 23 -0.046570 1 Pt dyz Vector 22 Occ=1.000000D+00 E=-3.377071D-01 MO Center= 1.5D-05, 1.5D-02, 1.5D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 0.426050 2 S px 103 0.426050 3 S px 63 0.207846 2 S px 100 0.207846 3 S px 69 0.196633 2 S px 106 0.196633 3 S px 10 0.168704 1 Pt px 56 -0.142159 2 S px 93 -0.142159 3 S px 13 -0.131493 1 Pt px Vector 23 Occ=1.000000D+00 E=-3.258066D-01 MO Center= 1.6D-05, 1.3D-02, 1.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.461437 1 Pt dxx 3 0.451793 1 Pt s 5 -0.449116 1 Pt s 2 -0.259761 1 Pt s 6 -0.228680 1 Pt s 22 -0.211393 1 Pt dyy 24 -0.211396 1 Pt dzz 25 0.193690 1 Pt dxx 28 -0.154760 1 Pt dyy 30 -0.154761 1 Pt dzz Vector 24 Occ=0.000000D+00 E=-2.344350D-01 MO Center= 2.5D-05, 1.4D-02, 1.4D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.290965 2 S pz 105 0.290966 3 S pz 67 0.278784 2 S py 104 0.278785 3 S py 71 0.170141 2 S pz 108 0.170142 3 S pz 70 0.163018 2 S py 107 0.163019 3 S py 65 0.140356 2 S pz 102 0.140356 3 S pz Vector 25 Occ=0.000000D+00 E=-2.344334D-01 MO Center= 2.2D-05, 1.6D-02, 1.6D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.290975 2 S py 104 0.290976 3 S py 68 -0.278796 2 S pz 105 -0.278797 3 S pz 70 0.170157 2 S py 107 0.170157 3 S py 71 -0.163035 2 S pz 108 -0.163036 3 S pz 64 0.140359 2 S py 101 0.140360 3 S py Vector 26 Occ=0.000000D+00 E=-1.920374D-01 MO Center= 1.0D-05, 1.6D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.408087 1 Pt dxy 21 0.406706 1 Pt dxz 67 0.280024 2 S py 68 0.279077 2 S pz 104 -0.280023 3 S py 105 -0.279076 3 S pz 26 0.185396 1 Pt dxy 27 0.184769 1 Pt dxz 70 0.181111 2 S py 71 0.180499 2 S pz Vector 27 Occ=0.000000D+00 E=-1.920352D-01 MO Center= 1.2D-05, 1.6D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.406702 1 Pt dxy 21 -0.408083 1 Pt dxz 67 0.279091 2 S py 68 -0.280039 2 S pz 104 -0.279090 3 S py 105 0.280038 3 S pz 26 0.184763 1 Pt dxy 27 -0.185390 1 Pt dxz 70 0.180508 2 S py 71 -0.181121 2 S pz Vector 28 Occ=0.000000D+00 E=-3.985686D-02 MO Center= 1.6D-05, 2.0D-03, 2.0D-03, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.106588 1 Pt s 5 0.980830 1 Pt s 4 -0.532845 1 Pt s 52 -0.404368 2 S s 89 -0.404368 3 S s 19 0.349162 1 Pt dxx 69 -0.299731 2 S px 106 0.299731 3 S px 66 -0.279194 2 S px 103 0.279194 3 S px Vector 29 Occ=0.000000D+00 E=-5.691156D-03 MO Center= 1.7D-05, 9.1D-03, 9.5D-03, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.738746 1 Pt pz 17 0.674378 1 Pt py 71 0.235743 2 S pz 108 0.235743 3 S pz 70 -0.215201 2 S py 107 -0.215201 3 S py 15 -0.211423 1 Pt pz 14 0.193002 1 Pt py 12 0.186859 1 Pt pz 11 -0.170578 1 Pt py Vector 30 Occ=0.000000D+00 E=-5.687589D-03 MO Center= 1.8D-05, 2.4D-02, 2.3D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.738661 1 Pt py 18 0.674291 1 Pt pz 70 -0.235736 2 S py 107 -0.235736 3 S py 71 -0.215194 2 S pz 108 -0.215194 3 S pz 14 0.211384 1 Pt py 15 0.192963 1 Pt pz 11 -0.186827 1 Pt py 12 -0.170545 1 Pt pz Vector 31 Occ=0.000000D+00 E= 2.493037D-02 MO Center= 1.6D-05, 1.4D-02, 1.4D-02, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.407807 2 S s 96 -1.407807 3 S s 16 0.793876 1 Pt px 69 0.556967 2 S px 106 0.556967 3 S px 60 -0.466052 2 S px 97 -0.466052 3 S px 52 -0.364110 2 S s 89 0.364109 3 S s 51 -0.182225 2 S s Vector 32 Occ=0.000000D+00 E= 4.255823D-02 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 -1.198894 2 S s 96 -1.198896 3 S s 4 1.177429 1 Pt s 31 1.092784 1 Pt dxx 5 -0.955219 1 Pt s 6 -0.815207 1 Pt s 34 0.761355 1 Pt dyy 36 0.761354 1 Pt dzz 69 -0.750990 2 S px 106 0.750990 3 S px Vector 33 Occ=0.000000D+00 E= 5.794893D-02 MO Center= 2.0D-05, 3.1D-02, 3.0D-02, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.686242 1 Pt s 60 -1.948971 2 S px 97 1.948973 3 S px 59 -1.587001 2 S s 96 -1.587006 3 S s 52 0.792906 2 S s 89 0.792905 3 S s 5 -0.751751 1 Pt s 69 0.589353 2 S px 106 -0.589352 3 S px Vector 34 Occ=0.000000D+00 E= 6.165484D-02 MO Center= 1.8D-05, 2.1D-02, 2.0D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.942151 2 S pz 99 -0.942151 3 S pz 61 0.892945 2 S py 98 0.892946 3 S py 18 0.705320 1 Pt pz 17 -0.668485 1 Pt py 71 0.341349 2 S pz 108 0.341349 3 S pz 70 -0.323521 2 S py 107 -0.323521 3 S py Vector 35 Occ=0.000000D+00 E= 6.165848D-02 MO Center= 9.4D-06, 1.7D-02, 1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.941861 2 S py 98 0.941859 3 S py 62 0.892662 2 S pz 99 0.892660 3 S pz 17 -0.704961 1 Pt py 18 -0.668134 1 Pt pz 70 -0.341262 2 S py 107 -0.341261 3 S py 71 -0.323436 2 S pz 108 -0.323435 3 S pz Vector 36 Occ=0.000000D+00 E= 7.230417D-02 MO Center= 2.3D-05, 9.3D-04, 7.3D-04, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.959829 2 S py 98 -0.959830 3 S py 62 0.933881 2 S pz 99 -0.933883 3 S pz 70 -0.464897 2 S py 107 0.464898 3 S py 71 -0.452330 2 S pz 108 0.452331 3 S pz 67 -0.067279 2 S py 104 0.067279 3 S py Vector 37 Occ=0.000000D+00 E= 7.230950D-02 MO Center= 1.6D-05, 1.7D-02, 1.7D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 -0.959935 2 S pz 99 0.959935 3 S pz 61 0.933983 2 S py 98 -0.933982 3 S py 71 0.465037 2 S pz 108 -0.465037 3 S pz 70 -0.452464 2 S py 107 0.452464 3 S py 68 0.067286 2 S pz 105 -0.067286 3 S pz Vector 38 Occ=0.000000D+00 E= 8.267989D-02 MO Center= 1.5D-05, 4.0D-02, 3.9D-02, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 2.723366 2 S s 96 -2.723366 3 S s 16 2.191877 1 Pt px 60 2.015033 2 S px 97 2.015033 3 S px 78 -0.109017 2 S dxx 115 0.109017 3 S dxx 66 -0.094088 2 S px 103 -0.094088 3 S px 52 -0.076092 2 S s Vector 39 Occ=0.000000D+00 E= 1.809844D-01 MO Center= 1.6D-05, 1.5D-03, 1.5D-03, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 21.692783 1 Pt s 59 -6.361930 2 S s 96 -6.361910 3 S s 4 -3.780987 1 Pt s 60 -3.414489 2 S px 97 3.414486 3 S px 34 -3.381441 1 Pt dyy 36 -3.381438 1 Pt dzz 31 -3.293443 1 Pt dxx 25 -1.866960 1 Pt dxx Vector 40 Occ=0.000000D+00 E= 1.832996D-01 MO Center= 1.8D-05, -5.4D-04, -5.2D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 7.490578 1 Pt px 59 4.596521 2 S s 96 -4.596551 3 S s 69 2.099192 2 S px 106 2.099190 3 S px 52 1.736433 2 S s 89 -1.736427 3 S s 60 0.740672 2 S px 97 0.740687 3 S px 78 -0.203469 2 S dxx Vector 41 Occ=0.000000D+00 E= 2.229697D-01 MO Center= 1.8D-05, 1.0D-02, 9.7D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.846003 1 Pt dyz 29 -0.578438 1 Pt dyz 23 -0.443590 1 Pt dyz 82 0.308351 2 S dyz 119 0.308351 3 S dyz 76 0.073598 2 S dyz 113 0.073598 3 S dyz 34 0.027875 1 Pt dyy 36 -0.027885 1 Pt dzz Vector 42 Occ=0.000000D+00 E= 2.266544D-01 MO Center= 1.8D-05, 1.0D-02, 9.9D-03, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.922502 1 Pt dyy 36 -0.922516 1 Pt dzz 28 -0.299915 1 Pt dyy 30 0.299905 1 Pt dzz 22 -0.224895 1 Pt dyy 24 0.224896 1 Pt dzz 81 0.157195 2 S dyy 83 -0.157194 2 S dzz 118 0.157195 3 S dyy 120 -0.157194 3 S dzz Vector 43 Occ=0.000000D+00 E= 2.584592D-01 MO Center= 1.8D-05, 1.3D-02, 1.2D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -1.531697 1 Pt dxz 32 1.400573 1 Pt dxy 71 -0.659492 2 S pz 108 0.659492 3 S pz 70 0.603041 2 S py 107 -0.603042 3 S py 27 0.428149 1 Pt dxz 26 -0.391499 1 Pt dxy 21 0.374731 1 Pt dxz 80 0.344394 2 S dxz Vector 44 Occ=0.000000D+00 E= 2.584630D-01 MO Center= 1.8D-05, 1.5D-02, 1.5D-02, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.531757 1 Pt dxy 33 1.400636 1 Pt dxz 70 0.659449 2 S py 107 -0.659447 3 S py 71 0.602993 2 S pz 108 -0.602991 3 S pz 26 -0.428114 1 Pt dxy 27 -0.391465 1 Pt dxz 20 -0.374669 1 Pt dxy 79 -0.344402 2 S dxy Vector 45 Occ=0.000000D+00 E= 2.662465D-01 MO Center= 1.8D-05, 2.1D-02, 2.1D-02, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 69 3.086347 2 S px 106 -3.086345 3 S px 52 2.932038 2 S s 89 2.932039 3 S s 5 -2.772247 1 Pt s 31 -2.128985 1 Pt dxx 60 -1.499493 2 S px 97 1.499495 3 S px 6 -1.237444 1 Pt s 4 0.774740 1 Pt s Vector 46 Occ=0.000000D+00 E= 2.879532D-01 MO Center= 1.6D-05, 1.5D-02, 1.5D-02, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 2.089878 2 S px 97 2.089877 3 S px 69 -1.768130 2 S px 106 -1.768128 3 S px 59 1.650387 2 S s 96 -1.650388 3 S s 16 1.195907 1 Pt px 52 -0.785765 2 S s 89 0.785763 3 S s 13 -0.712266 1 Pt px Vector 47 Occ=0.000000D+00 E= 3.080440D-01 MO Center= 2.1D-05, 1.7D-02, 1.6D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.326370 2 S pz 108 1.326373 3 S pz 70 -1.183357 2 S py 107 -1.183359 3 S py 62 -0.772085 2 S pz 99 -0.772087 3 S pz 61 0.688831 2 S py 98 0.688832 3 S py 68 -0.505914 2 S pz 105 -0.505915 3 S pz Vector 48 Occ=0.000000D+00 E= 3.080454D-01 MO Center= 2.0D-05, 2.3D-02, 2.1D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.326245 2 S py 107 1.326247 3 S py 71 1.183227 2 S pz 108 1.183229 3 S pz 61 -0.772090 2 S py 98 -0.772092 3 S py 62 -0.688836 2 S pz 99 -0.688838 3 S pz 67 -0.505861 2 S py 104 -0.505862 3 S py Vector 49 Occ=0.000000D+00 E= 3.249272D-01 MO Center= 2.5D-05, 1.8D-02, 1.8D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.862015 1 Pt s 4 -5.257804 1 Pt s 31 -3.331628 1 Pt dxx 6 2.865486 1 Pt s 34 -2.615270 1 Pt dyy 36 -2.615267 1 Pt dzz 28 -2.503698 1 Pt dyy 30 -2.503699 1 Pt dzz 25 -2.433950 1 Pt dxx 52 -2.117398 2 S s Vector 50 Occ=0.000000D+00 E= 3.298868D-01 MO Center= 1.3D-05, 1.6D-02, 1.8D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 1.513881 2 S pz 108 -1.513879 3 S pz 70 -1.211666 2 S py 107 1.211664 3 S py 62 -1.100966 2 S pz 99 1.100964 3 S pz 61 0.881188 2 S py 98 -0.881187 3 S py 68 -0.557075 2 S pz 105 0.557074 3 S pz Vector 51 Occ=0.000000D+00 E= 3.298878D-01 MO Center= 1.1D-05, 2.8D-02, 2.5D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.513847 2 S py 107 -1.513845 3 S py 71 1.211629 2 S pz 108 -1.211627 3 S pz 61 -1.100900 2 S py 98 1.100898 3 S py 62 -0.881114 2 S pz 99 0.881111 3 S pz 67 -0.557056 2 S py 104 0.557055 3 S py Vector 52 Occ=0.000000D+00 E= 3.581436D-01 MO Center= 8.2D-06, 1.8D-02, 1.8D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.024601 1 Pt px 59 1.880157 2 S s 96 -1.880157 3 S s 69 1.245173 2 S px 106 1.245172 3 S px 52 -1.228310 2 S s 89 1.228284 3 S s 78 0.732532 2 S dxx 115 -0.732528 3 S dxx 13 -0.617409 1 Pt px Vector 53 Occ=0.000000D+00 E= 3.709564D-01 MO Center= 1.9D-05, 1.4D-02, 1.3D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.763860 1 Pt py 18 0.739486 1 Pt pz 79 -0.701577 2 S dxy 116 0.701579 3 S dxy 80 -0.679193 2 S dxz 117 0.679195 3 S dxz 14 -0.671172 1 Pt py 15 -0.649758 1 Pt pz 11 0.261257 1 Pt py 12 0.252922 1 Pt pz Vector 54 Occ=0.000000D+00 E= 3.709703D-01 MO Center= 1.6D-05, 1.5D-02, 1.4D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.763672 1 Pt pz 17 0.739306 1 Pt py 80 0.701801 2 S dxz 117 -0.701801 3 S dxz 79 -0.679407 2 S dxy 116 0.679408 3 S dxy 15 0.671293 1 Pt pz 14 -0.649873 1 Pt py 12 -0.261297 1 Pt pz 11 0.252959 1 Pt py Vector 55 Occ=0.000000D+00 E= 3.784304D-01 MO Center= 2.5D-05, 1.7D-02, 1.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.093147 2 S dyz 119 -1.093152 3 S dyz 76 0.239993 2 S dyz 113 -0.239994 3 S dyz 41 -0.156281 1 Pt fxyz Vector 56 Occ=0.000000D+00 E= 3.786980D-01 MO Center= 2.4D-05, 1.7D-02, 1.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.546566 2 S dyy 83 -0.546569 2 S dzz 118 -0.546568 3 S dyy 120 0.546571 3 S dzz 75 0.120072 2 S dyy 77 -0.120072 2 S dzz 112 -0.120072 3 S dyy 114 0.120073 3 S dzz 40 -0.076479 1 Pt fxyy 42 0.076479 1 Pt fxzz Vector 57 Occ=0.000000D+00 E= 4.195219D-01 MO Center= 1.1D-05, 1.8D-02, 1.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 1.063040 2 S dyz 119 1.063036 3 S dyz 35 -0.892981 1 Pt dyz 76 0.240207 2 S dyz 113 0.240206 3 S dyz 29 0.224633 1 Pt dyz 23 0.150180 1 Pt dyz Vector 58 Occ=0.000000D+00 E= 4.201793D-01 MO Center= 1.1D-05, 1.8D-02, 1.7D-02, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 81 0.530603 2 S dyy 83 -0.530609 2 S dzz 118 0.530602 3 S dyy 120 -0.530607 3 S dzz 34 -0.453539 1 Pt dyy 36 0.453542 1 Pt dzz 75 0.119961 2 S dyy 77 -0.119962 2 S dzz 112 0.119961 3 S dyy 114 -0.119961 3 S dzz Vector 59 Occ=0.000000D+00 E= 5.076958D-01 MO Center= 3.0D-05, 3.5D-03, 3.4D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 20.938627 1 Pt s 5 9.799973 1 Pt s 4 -8.391260 1 Pt s 34 -6.209190 1 Pt dyy 36 -6.209194 1 Pt dzz 31 -5.251107 1 Pt dxx 59 -5.218156 2 S s 96 -5.218104 3 S s 52 4.169484 2 S s 89 4.169604 3 S s Vector 60 Occ=0.000000D+00 E= 5.179780D-01 MO Center= 4.6D-06, -2.6D-03, -2.5D-03, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 8.712602 1 Pt px 52 7.889888 2 S s 89 -7.889808 3 S s 59 3.450572 2 S s 96 -3.450684 3 S s 69 2.687827 2 S px 106 2.687807 3 S px 51 -2.099743 2 S s 88 2.099719 3 S s 81 -1.374648 2 S dyy Vector 61 Occ=0.000000D+00 E= 5.440789D-01 MO Center= 1.7D-05, 1.1D-02, 1.0D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -1.960781 1 Pt pz 14 1.867417 1 Pt py 12 0.822221 1 Pt pz 11 -0.783071 1 Pt py 18 0.658383 1 Pt pz 17 -0.627030 1 Pt py 39 0.484172 1 Pt fxxz 38 -0.461118 1 Pt fxxy 62 -0.437374 2 S pz 99 -0.437374 3 S pz Vector 62 Occ=0.000000D+00 E= 5.440956D-01 MO Center= 1.5D-05, 2.8D-03, 2.7D-03, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.959721 1 Pt py 15 1.866387 1 Pt pz 11 -0.821769 1 Pt py 12 -0.782631 1 Pt pz 6 -0.722889 1 Pt s 17 -0.658498 1 Pt py 18 -0.627141 1 Pt pz 38 -0.483858 1 Pt fxxy 39 -0.460813 1 Pt fxxz 61 0.436706 2 S py Vector 63 Occ=0.000000D+00 E= 5.976515D-01 MO Center= 1.7D-05, 1.2D-02, 1.2D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.069927 1 Pt dxz 32 1.983862 1 Pt dxy 71 -0.874395 2 S pz 108 0.874395 3 S pz 80 -0.847465 2 S dxz 117 -0.847465 3 S dxz 70 0.838040 2 S py 107 -0.838040 3 S py 79 0.812230 2 S dxy 116 0.812230 3 S dxy Vector 64 Occ=0.000000D+00 E= 5.976850D-01 MO Center= 1.7D-05, 2.1D-02, 2.1D-02, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.070328 1 Pt dxy 33 1.984249 1 Pt dxz 70 0.874051 2 S py 107 -0.874051 3 S py 79 0.847322 2 S dxy 116 0.847321 3 S dxy 71 0.837708 2 S pz 108 -0.837708 3 S pz 80 0.812091 2 S dxz 117 0.812091 3 S dxz Vector 65 Occ=0.000000D+00 E= 6.161326D-01 MO Center= 1.8D-05, 1.9D-02, 1.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 6.873209 1 Pt s 4 -3.689343 1 Pt s 31 -3.087274 1 Pt dxx 6 2.434451 1 Pt s 28 -1.703156 1 Pt dyy 30 -1.703155 1 Pt dzz 34 -1.276150 1 Pt dyy 36 -1.276152 1 Pt dzz 25 -1.254606 1 Pt dxx 69 -0.659411 2 S px Vector 66 Occ=0.000000D+00 E= 7.189376D-01 MO Center= 1.8D-05, 8.3D-03, 7.9D-03, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 -8.870899 2 S s 89 -8.870897 3 S s 31 8.515553 1 Pt dxx 6 -3.291912 1 Pt s 69 -3.154380 2 S px 106 3.154379 3 S px 5 2.866960 1 Pt s 51 1.567336 2 S s 88 1.567335 3 S s 60 1.506298 2 S px Vector 67 Occ=0.000000D+00 E= 8.984146D-01 MO Center= 1.7D-05, 1.1D-02, 1.1D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.505638 1 Pt px 52 3.113700 2 S s 89 -3.113702 3 S s 69 1.548806 2 S px 106 1.548806 3 S px 10 -1.330539 1 Pt px 16 1.162451 1 Pt px 51 -1.045023 2 S s 88 1.045023 3 S s 37 -0.840838 1 Pt fxxx Vector 68 Occ=0.000000D+00 E= 1.089751D+00 MO Center= 1.7D-05, 9.1D-03, 8.7D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 41.199727 1 Pt s 4 -23.488155 1 Pt s 6 14.644213 1 Pt s 25 -12.385970 1 Pt dxx 28 -12.014375 1 Pt dyy 30 -12.014375 1 Pt dzz 31 -9.348776 1 Pt dxx 34 -8.337528 1 Pt dyy 36 -8.337528 1 Pt dzz 3 4.580161 1 Pt s Vector 69 Occ=0.000000D+00 E= 1.265227D+00 MO Center= 1.8D-05, 9.7D-03, 9.3D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.891108 1 Pt dyz 23 -1.890178 1 Pt dyz 35 -1.384998 1 Pt dyz 28 0.054781 1 Pt dyy 30 -0.054518 1 Pt dzz 82 0.039067 2 S dyz 119 0.039067 3 S dyz 22 -0.035740 1 Pt dyy 24 0.035700 1 Pt dzz 36 0.026268 1 Pt dzz Vector 70 Occ=0.000000D+00 E= 1.281924D+00 MO Center= 1.7D-05, 9.7D-03, 9.4D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.442404 1 Pt dyy 30 -1.442406 1 Pt dzz 22 -0.949205 1 Pt dyy 24 0.949205 1 Pt dzz 34 -0.687100 1 Pt dyy 36 0.687099 1 Pt dzz 29 -0.109040 1 Pt dyz 23 0.071774 1 Pt dyz 35 0.051921 1 Pt dyz Vector 71 Occ=0.000000D+00 E= 1.315382D+00 MO Center= 2.3D-05, 6.0D-03, 5.8D-03, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.592676 2 S s 89 -5.592693 3 S s 16 3.483151 1 Pt px 81 -1.789549 2 S dyy 83 -1.789549 2 S dzz 118 1.789554 3 S dyy 120 1.789554 3 S dzz 78 -1.628467 2 S dxx 115 1.628471 3 S dxx 69 1.215668 2 S px Vector 72 Occ=0.000000D+00 E= 1.325594D+00 MO Center= 1.8D-05, 1.2D-02, 1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -2.148087 1 Pt dxz 26 2.055685 1 Pt dxy 21 1.352069 1 Pt dxz 33 1.318087 1 Pt dxz 20 -1.293909 1 Pt dxy 32 -1.261385 1 Pt dxy 68 0.216554 2 S pz 105 -0.216555 3 S pz 65 -0.209510 2 S pz 102 0.209511 3 S pz Vector 73 Occ=0.000000D+00 E= 1.325624D+00 MO Center= 1.0D-05, 2.2D-02, 2.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.145173 1 Pt dxy 27 2.052863 1 Pt dxz 20 -1.350078 1 Pt dxy 32 -1.316948 1 Pt dxy 21 -1.291981 1 Pt dxz 33 -1.260280 1 Pt dxz 52 -0.268858 2 S s 89 0.268783 3 S s 67 -0.216457 2 S py 104 0.216453 3 S py Vector 74 Occ=0.000000D+00 E= 1.338994D+00 MO Center= 2.2D-05, 1.1D-02, 1.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.747963 1 Pt fyyz 45 1.583996 1 Pt fyzz 38 -0.705939 1 Pt fxxy 39 -0.678784 1 Pt fxxz 46 -0.357283 1 Pt fzzz 43 -0.293603 1 Pt fyyy 64 0.149935 2 S py 67 -0.149685 2 S py 101 0.149943 3 S py 104 -0.149694 3 S py Vector 75 Occ=0.000000D+00 E= 1.338999D+00 MO Center= 1.5D-05, 9.4D-03, 9.1D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.748158 1 Pt fyzz 44 -1.584155 1 Pt fyyz 39 0.705514 1 Pt fxxz 38 -0.678373 1 Pt fxxy 43 -0.357473 1 Pt fyyy 46 0.293785 1 Pt fzzz 65 -0.149892 2 S pz 68 0.149635 2 S pz 102 -0.149891 3 S pz 105 0.149634 3 S pz Vector 76 Occ=0.000000D+00 E= 1.344418D+00 MO Center= 9.8D-06, 5.8D-03, 5.6D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.853605 1 Pt fxyz 76 0.108845 2 S dyz 113 -0.108840 3 S dyz 42 -0.074233 1 Pt fxzz 40 0.073576 1 Pt fxyy 26 -0.037197 1 Pt dxy 27 -0.035872 1 Pt dxz 32 0.026993 1 Pt dxy 82 0.027112 2 S dyz 119 -0.027111 3 S dyz Vector 77 Occ=0.000000D+00 E= 1.353074D+00 MO Center= 1.9D-05, 1.6D-02, 1.5D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.402284 1 Pt fxxy 39 1.370228 1 Pt fxxz 46 -0.568671 1 Pt fzzz 43 -0.542813 1 Pt fyyy 44 0.505131 1 Pt fyyz 45 0.399479 1 Pt fyzz 64 -0.308505 2 S py 67 0.309215 2 S py 101 -0.308505 3 S py 104 0.309215 3 S py Vector 78 Occ=0.000000D+00 E= 1.353078D+00 MO Center= 1.8D-05, 1.1D-02, 1.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -1.402828 1 Pt fxxz 38 1.370744 1 Pt fxxy 43 -0.568645 1 Pt fyyy 46 0.542814 1 Pt fzzz 45 0.504415 1 Pt fyzz 44 -0.398810 1 Pt fyyz 65 0.308680 2 S pz 68 -0.309376 2 S pz 102 0.308680 3 S pz 105 -0.309376 3 S pz Vector 79 Occ=0.000000D+00 E= 1.361436D+00 MO Center= 1.7D-05, 7.4D-03, 7.2D-03, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.926662 1 Pt fxyy 42 -1.926662 1 Pt fxzz 41 -0.147796 1 Pt fxyz 75 0.055749 2 S dyy 77 -0.055748 2 S dzz 112 -0.055748 3 S dyy 114 0.055748 3 S dzz Vector 80 Occ=0.000000D+00 E= 1.397829D+00 MO Center= 2.1D-05, 6.0D-03, 5.8D-03, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 11.105217 1 Pt s 5 10.699185 1 Pt s 4 -7.750354 1 Pt s 52 6.604842 2 S s 89 6.604858 3 S s 25 -4.397465 1 Pt dxx 34 -3.947410 1 Pt dyy 36 -3.947413 1 Pt dzz 31 -3.790190 1 Pt dxx 28 -3.323646 1 Pt dyy Vector 81 Occ=0.000000D+00 E= 1.502676D+00 MO Center= 1.6D-05, 1.7D-02, 1.6D-02, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.800987 2 S s 89 -5.800982 3 S s 16 2.073916 1 Pt px 78 -1.967545 2 S dxx 115 1.967544 3 S dxx 81 -1.938357 2 S dyy 83 -1.938357 2 S dzz 118 1.938355 3 S dyy 120 1.938355 3 S dzz 50 -0.799624 2 S s Vector 82 Occ=0.000000D+00 E= 1.636878D+00 MO Center= 3.0D-05, 1.7D-02, 1.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.998726 2 S pz 105 0.998732 3 S pz 67 0.942556 2 S py 104 -0.942561 3 S py 65 0.898827 2 S pz 102 -0.898832 3 S pz 64 -0.848275 2 S py 101 0.848280 3 S py 71 0.814976 2 S pz 108 -0.814980 3 S pz Vector 83 Occ=0.000000D+00 E= 1.636882D+00 MO Center= 3.4D-05, 1.6D-02, 1.6D-02, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.998706 2 S py 104 -0.998714 3 S py 68 0.942536 2 S pz 105 -0.942543 3 S pz 64 -0.898805 2 S py 101 0.898812 3 S py 65 -0.848254 2 S pz 102 0.848260 3 S pz 70 -0.814954 2 S py 107 0.814959 3 S py Vector 84 Occ=0.000000D+00 E= 1.651093D+00 MO Center= -7.6D-07, 1.8D-02, 1.8D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.933654 2 S py 104 0.933646 3 S py 68 0.906296 2 S pz 105 0.906289 3 S pz 64 -0.839423 2 S py 101 -0.839416 3 S py 65 -0.814827 2 S pz 102 -0.814819 3 S pz 38 -0.734410 1 Pt fxxy 39 -0.712892 1 Pt fxxz Vector 85 Occ=0.000000D+00 E= 1.651102D+00 MO Center= 4.0D-06, 1.6D-02, 1.6D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -0.933632 2 S pz 105 -0.933627 3 S pz 67 0.906276 2 S py 104 0.906270 3 S py 65 0.839406 2 S pz 102 0.839401 3 S pz 64 -0.814810 2 S py 101 -0.814805 3 S py 39 0.734516 1 Pt fxxz 38 -0.712993 1 Pt fxxy Vector 86 Occ=0.000000D+00 E= 1.703222D+00 MO Center= 1.8D-05, 1.0D-02, 1.0D-02, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 18.332296 1 Pt s 4 -11.271739 1 Pt s 31 -7.981358 1 Pt dxx 6 7.709770 1 Pt s 52 6.785268 2 S s 89 6.785266 3 S s 28 -6.312990 1 Pt dyy 30 -6.312991 1 Pt dzz 25 -3.794235 1 Pt dxx 34 -3.573187 1 Pt dyy Vector 87 Occ=0.000000D+00 E= 1.916499D+00 MO Center= 1.7D-05, 1.5D-02, 1.4D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 3.092564 2 S s 89 -3.092567 3 S s 16 1.474393 1 Pt px 69 1.391083 2 S px 106 1.391084 3 S px 66 -1.276787 2 S px 103 -1.276787 3 S px 81 -1.069000 2 S dyy 83 -1.069001 2 S dzz 118 1.069000 3 S dyy Vector 88 Occ=0.000000D+00 E= 1.999803D+00 MO Center= 1.7D-05, 1.6D-02, 1.5D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 10.629506 1 Pt s 4 -5.419673 1 Pt s 28 -3.690662 1 Pt dyy 30 -3.690664 1 Pt dzz 6 3.102183 1 Pt s 34 -1.913546 1 Pt dyy 36 -1.913546 1 Pt dzz 31 -1.775845 1 Pt dxx 25 -1.708642 1 Pt dxx 52 1.607208 2 S s Vector 89 Occ=0.000000D+00 E= 2.046711D+00 MO Center= 4.6D-05, 1.7D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.352070 2 S dyz 113 -1.352087 3 S dyz 82 -0.839795 2 S dyz 119 0.839806 3 S dyz 41 -0.358468 1 Pt fxyz Vector 90 Occ=0.000000D+00 E= 2.046957D+00 MO Center= 4.7D-05, 1.7D-02, 1.7D-02, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.675914 2 S dyy 77 -0.675914 2 S dzz 112 -0.675922 3 S dyy 114 0.675923 3 S dzz 81 -0.419948 2 S dyy 83 0.419946 2 S dzz 118 0.419953 3 S dyy 120 -0.419951 3 S dzz 40 -0.183296 1 Pt fxyy 42 0.183297 1 Pt fxzz Vector 91 Occ=0.000000D+00 E= 2.059229D+00 MO Center= -1.2D-05, 1.7D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 76 1.357798 2 S dyz 113 1.357781 3 S dyz 82 -0.865409 2 S dyz 119 -0.865398 3 S dyz 35 0.232748 1 Pt dyz 29 -0.108639 1 Pt dyz 23 0.034115 1 Pt dyz Vector 92 Occ=0.000000D+00 E= 2.059355D+00 MO Center= -1.3D-05, 1.7D-02, 1.6D-02, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 0.678887 2 S dyy 77 -0.678887 2 S dzz 112 0.678879 3 S dyy 114 -0.678878 3 S dzz 81 -0.432753 2 S dyy 83 0.432757 2 S dzz 118 -0.432747 3 S dyy 120 0.432752 3 S dzz 34 0.116486 1 Pt dyy 36 -0.116474 1 Pt dzz Vector 93 Occ=0.000000D+00 E= 2.134388D+00 MO Center= 2.0D-05, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.941123 2 S dxz 111 0.941124 3 S dxz 73 0.904173 2 S dxy 110 -0.904174 3 S dxy 39 -0.808050 1 Pt fxxz 38 0.776325 1 Pt fxxy 80 0.668324 2 S dxz 117 -0.668325 3 S dxz 79 -0.642085 2 S dxy 116 0.642086 3 S dxy Vector 94 Occ=0.000000D+00 E= 2.134426D+00 MO Center= 2.1D-05, 1.6D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.941034 2 S dxy 110 -0.941035 3 S dxy 74 0.904087 2 S dxz 111 -0.904088 3 S dxz 38 0.807830 1 Pt fxxy 39 0.776112 1 Pt fxxz 79 -0.668319 2 S dxy 116 0.668321 3 S dxy 80 -0.642080 2 S dxz 117 0.642081 3 S dxz Vector 95 Occ=0.000000D+00 E= 2.199906D+00 MO Center= 1.4D-05, 1.7D-02, 1.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 -0.996078 2 S dxz 111 -0.996077 3 S dxz 73 0.950261 2 S dxy 110 0.950260 3 S dxy 80 0.828040 2 S dxz 117 0.828039 3 S dxz 79 -0.789952 2 S dxy 116 -0.789951 3 S dxy 33 0.616951 1 Pt dxz 32 -0.588572 1 Pt dxy Vector 96 Occ=0.000000D+00 E= 2.199912D+00 MO Center= 1.3D-05, 1.7D-02, 1.6D-02, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.996052 2 S dxy 110 0.996050 3 S dxy 74 0.950235 2 S dxz 111 0.950234 3 S dxz 79 -0.828029 2 S dxy 116 -0.828028 3 S dxy 80 -0.789941 2 S dxz 117 -0.789940 3 S dxz 32 -0.617087 1 Pt dxy 33 -0.588704 1 Pt dxz Vector 97 Occ=0.000000D+00 E= 2.351383D+00 MO Center= 1.7D-05, 9.7D-03, 9.3D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -3.333362 1 Pt pz 14 3.090837 1 Pt py 46 2.006653 1 Pt fzzz 44 1.992110 1 Pt fyyz 43 -1.861218 1 Pt fyyy 45 -1.845486 1 Pt fyzz 39 1.807068 1 Pt fxxz 38 -1.675587 1 Pt fxxy 12 0.677432 1 Pt pz 11 -0.628144 1 Pt py Vector 98 Occ=0.000000D+00 E= 2.351386D+00 MO Center= 1.8D-05, 8.8D-03, 8.5D-03, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.333267 1 Pt py 15 3.090741 1 Pt pz 43 -2.006585 1 Pt fyyy 45 -1.992023 1 Pt fyzz 46 -1.861150 1 Pt fzzz 44 -1.845396 1 Pt fyyz 38 -1.807121 1 Pt fxxy 39 -1.675640 1 Pt fxxz 11 -0.677409 1 Pt py 12 -0.628122 1 Pt pz Vector 99 Occ=0.000000D+00 E= 2.398745D+00 MO Center= 1.8D-05, 1.6D-02, 1.5D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.948412 1 Pt px 52 1.448574 2 S s 89 -1.448576 3 S s 13 1.354482 1 Pt px 59 1.040794 2 S s 96 -1.040795 3 S s 51 -0.737395 2 S s 78 0.738480 2 S dxx 88 0.737396 3 S s 115 -0.738482 3 S dxx Vector 100 Occ=0.000000D+00 E= 2.542263D+00 MO Center= 1.6D-05, 1.3D-02, 1.2D-02, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.740044 1 Pt s 4 -4.351092 1 Pt s 28 -3.445789 1 Pt dyy 30 -3.445791 1 Pt dzz 52 -2.527184 2 S s 89 -2.527184 3 S s 66 -1.695597 2 S px 103 1.695598 3 S px 6 1.635428 1 Pt s 25 -1.481546 1 Pt dxx Vector 101 Occ=0.000000D+00 E= 2.687121D+00 MO Center= 1.8D-05, 9.9D-03, 9.5D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 7.154109 1 Pt px 40 -3.991180 1 Pt fxyy 42 -3.991184 1 Pt fxzz 37 -2.961776 1 Pt fxxx 10 -1.808221 1 Pt px 16 -0.776664 1 Pt px 66 0.674482 2 S px 103 0.674483 3 S px 78 0.639592 2 S dxx 115 -0.639592 3 S dxx Vector 102 Occ=0.000000D+00 E= 2.719184D+00 MO Center= 1.6D-05, 1.1D-02, 1.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 16.533249 1 Pt s 25 -6.305557 1 Pt dxx 28 -5.461105 1 Pt dyy 30 -5.461104 1 Pt dzz 3 -4.500351 1 Pt s 31 -3.344673 1 Pt dxx 6 2.206805 1 Pt s 34 -2.142593 1 Pt dyy 36 -2.142593 1 Pt dzz 52 1.315735 2 S s Vector 103 Occ=0.000000D+00 E= 3.777999D+00 MO Center= 4.2D-05, 1.7D-02, 1.6D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.922466 1 Pt s 6 5.857986 1 Pt s 51 5.539403 2 S s 88 5.539462 3 S s 52 5.234090 2 S s 89 5.234153 3 S s 4 -4.446440 1 Pt s 28 -2.707163 1 Pt dyy 30 -2.707164 1 Pt dzz 31 -2.562002 1 Pt dxx Vector 104 Occ=0.000000D+00 E= 3.792659D+00 MO Center= -8.1D-06, 1.7D-02, 1.6D-02, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.694405 2 S s 89 -5.694349 3 S s 51 5.419011 2 S s 88 -5.418950 3 S s 81 -2.582051 2 S dyy 83 -2.582051 2 S dzz 118 2.582025 3 S dyy 120 2.582024 3 S dzz 78 -2.483490 2 S dxx 115 2.483462 3 S dxx Vector 105 Occ=0.000000D+00 E= 1.216450D+01 MO Center= 3.9D-05, 1.7D-02, 1.7D-02, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.649453 2 S s 88 3.649487 3 S s 5 2.665766 1 Pt s 6 2.465866 1 Pt s 52 2.404399 2 S s 89 2.404424 3 S s 49 -2.251183 2 S s 86 -2.251204 3 S s 4 -1.864141 1 Pt s 72 -1.687582 2 S dxx Vector 106 Occ=0.000000D+00 E= 1.218219D+01 MO Center= -4.7D-06, 1.7D-02, 1.6D-02, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.629557 2 S s 88 -3.629523 3 S s 52 2.578136 2 S s 89 -2.578114 3 S s 49 -2.252278 2 S s 86 2.252256 3 S s 72 -1.707943 2 S dxx 75 -1.700426 2 S dyy 77 -1.700426 2 S dzz 109 1.707927 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.331463D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 38.028842 1 Pt s 3 -13.984388 1 Pt s 19 -11.334300 1 Pt dxx 22 -11.375371 1 Pt dyy 24 -11.375371 1 Pt dzz 2 -6.333217 1 Pt s 1 2.405402 1 Pt s 5 1.792224 1 Pt s 25 -0.842137 1 Pt dxx 6 -0.804831 1 Pt s Vector 108 Occ=0.000000D+00 E= 1.718582D+01 MO Center= 6.1D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.704199 2 S pz 95 -0.704213 3 S pz 57 0.669916 2 S py 94 0.669928 3 S py 55 0.620654 2 S pz 92 0.620666 3 S pz 54 -0.590438 2 S py 91 -0.590449 3 S py 65 0.482175 2 S pz 102 0.482184 3 S pz Vector 109 Occ=0.000000D+00 E= 1.718582D+01 MO Center= 6.6D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.704184 2 S py 94 0.704199 3 S py 58 0.669901 2 S pz 95 0.669915 3 S pz 54 -0.620641 2 S py 91 -0.620654 3 S py 55 -0.590425 2 S pz 92 -0.590437 3 S pz 64 -0.482165 2 S py 101 -0.482175 3 S py Vector 110 Occ=0.000000D+00 E= 1.719521D+01 MO Center= -2.7D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.702589 2 S pz 95 0.702576 3 S pz 57 0.672726 2 S py 94 -0.672714 3 S py 55 0.618818 2 S pz 92 -0.618806 3 S pz 54 -0.592516 2 S py 91 0.592505 3 S py 65 0.483012 2 S pz 102 -0.483003 3 S pz Vector 111 Occ=0.000000D+00 E= 1.719521D+01 MO Center= -3.2D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.702586 2 S py 94 -0.702571 3 S py 58 0.672724 2 S pz 95 -0.672710 3 S pz 54 -0.618815 2 S py 91 0.618802 3 S py 55 -0.592513 2 S pz 92 0.592501 3 S pz 64 -0.483011 2 S py 101 0.483000 3 S py Vector 112 Occ=0.000000D+00 E= 1.732664D+01 MO Center= 1.8D-05, 1.7D-02, 1.7D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.984347 2 S px 93 0.984348 3 S px 53 -0.857955 2 S px 90 -0.857955 3 S px 63 -0.721513 2 S px 100 -0.721513 3 S px 66 0.504372 2 S px 103 0.504373 3 S px 13 0.395460 1 Pt px 69 -0.274231 2 S px Vector 113 Occ=0.000000D+00 E= 1.753889D+01 MO Center= 1.6D-05, 1.7D-02, 1.6D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 -1.001726 2 S px 93 1.001726 3 S px 31 0.914708 1 Pt dxx 52 -0.877334 2 S s 89 -0.877334 3 S s 53 0.859889 2 S px 90 -0.859889 3 S px 63 0.806555 2 S px 100 -0.806555 3 S px 66 -0.771564 2 S px Vector 114 Occ=0.000000D+00 E= 4.953234D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.101385 1 Pt pz 11 2.984024 1 Pt py 9 2.351958 1 Pt pz 8 -2.262957 1 Pt py 44 2.015420 1 Pt fyyz 46 2.015386 1 Pt fzzz 39 2.001706 1 Pt fxxz 43 -1.939119 1 Pt fyyy 45 -1.939158 1 Pt fyzz 38 -1.925959 1 Pt fxxy Vector 115 Occ=0.000000D+00 E= 4.953242D+01 MO Center= 1.7D-05, 9.4D-03, 9.1D-03, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.101375 1 Pt py 12 2.984014 1 Pt pz 8 -2.351959 1 Pt py 9 -2.262957 1 Pt pz 43 -2.015405 1 Pt fyyy 45 -2.015439 1 Pt fyzz 38 -2.001715 1 Pt fxxy 44 -1.939176 1 Pt fyyz 46 -1.939138 1 Pt fzzz 39 -1.925967 1 Pt fxxz Vector 116 Occ=0.000000D+00 E= 5.044771D+01 MO Center= 1.7D-05, 9.3D-03, 9.0D-03, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.121207 1 Pt px 13 3.337913 1 Pt px 7 -3.274296 1 Pt px 40 -3.156708 1 Pt fxyy 42 -3.156709 1 Pt fxzz 37 -3.048865 1 Pt fxxx 16 -0.442954 1 Pt px 59 -0.344969 2 S s 96 0.344969 3 S s 52 0.236656 2 S s Vector 117 Occ=0.000000D+00 E= 7.973612D+01 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 1.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 31.389722 1 Pt s 2 -9.888203 1 Pt s 19 -9.581121 1 Pt dxx 22 -9.593399 1 Pt dyy 24 -9.593399 1 Pt dzz 3 -9.029669 1 Pt s 1 4.699929 1 Pt s 5 -1.058119 1 Pt s 6 -0.705314 1 Pt s 31 0.329707 1 Pt dxx Vector 118 Occ=0.000000D+00 E= 1.944094D+02 MO Center= 4.2D-05, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378232 2 S s 85 1.378247 3 S s 49 -1.226934 2 S s 86 -1.226947 3 S s 47 -1.098508 2 S s 84 -1.098520 3 S s 51 0.832442 2 S s 88 0.832451 3 S s 5 0.612475 1 Pt s 50 0.610496 2 S s Vector 119 Occ=0.000000D+00 E= 1.944267D+02 MO Center= -8.0D-06, 1.7D-02, 1.7D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378399 2 S s 85 -1.378385 3 S s 49 -1.227797 2 S s 86 1.227784 3 S s 47 -1.098552 2 S s 84 1.098541 3 S s 51 0.827566 2 S s 88 -0.827557 3 S s 50 0.607864 2 S s 87 -0.607858 3 S s Vector 120 Occ=0.000000D+00 E= 2.983839D+02 MO Center= 1.7D-05, 9.4D-03, 9.0D-03, r^2= 2.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 12.690095 1 Pt s 2 -4.557551 1 Pt s 19 -3.883842 1 Pt dxx 22 -3.888049 1 Pt dyy 24 -3.888049 1 Pt dzz 3 -3.530649 1 Pt s 1 3.417342 1 Pt s 5 -0.514732 1 Pt s 6 -0.286008 1 Pt s 28 0.152695 1 Pt dyy alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 8 7 10 9 5 6 overlap 1.000 1.000 1.000 1.000 0.999 0.999 0.999 0.999 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 14 12 13 15 16 17 19 20 25 overlap 1.000 1.000 1.000 1.000 0.995 0.998 0.992 0.928 0.928 0.987 alpha 21 22 23 24 25 26 27 28 29 30 beta 24 22 21 27 26 23 18 28 29 30 overlap 0.987 1.000 1.000 0.925 0.925 0.995 0.998 0.996 0.993 0.993 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 40 39 overlap 0.999 0.997 0.988 0.998 0.986 0.997 0.997 0.998 0.995 0.999 alpha 41 42 43 44 45 46 47 48 49 50 beta 42 41 43 44 45 46 47 48 55 56 overlap 0.974 0.964 0.997 0.997 0.996 0.985 0.993 0.993 0.998 0.998 alpha 51 52 53 54 55 56 57 58 59 60 beta 50 51 49 54 53 52 58 57 59 60 overlap 0.996 0.996 0.995 0.991 0.821 0.817 0.974 0.965 0.998 0.999 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 64 65 66 67 68 70 69 overlap 0.996 0.996 0.997 0.997 0.996 0.997 0.999 0.999 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 beta 71 72 73 77 78 79 76 80 75 74 overlap 0.998 0.999 0.999 0.949 0.949 1.000 1.000 0.999 0.950 0.950 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 85 86 87 88 90 89 overlap 0.998 0.999 0.999 0.997 0.997 1.000 1.000 0.999 0.993 0.993 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 92 93 94 95 96 97 98 99 100 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 108 109 110 overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 111 112 113 114 115 116 117 118 119 120 beta 111 112 113 114 115 116 117 118 119 120 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 4.7603 (Exact = 3.7500) center of mass -------------- x = 0.00003244 y = 0.02136664 z = 0.02056211 moments of inertia (a.u.) ------------------ 0.020389080353 0.000164745179 0.000158541900 0.000164745179 1229.961356980283 -0.010187035989 0.000158541900 -0.010187035989 1229.962139149498 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -26.000000 -23.000000 50.000000 1 1 0 0 0.000037 -0.000836 -0.000743 0.001616 1 0 1 0 0.024064 -0.719053 -0.616585 1.359701 1 0 0 1 0.023156 -0.691979 -0.593368 1.308503 2 2 0 0 -20.697442 -355.158062 -281.052384 615.513004 2 1 1 0 0.000071 0.000103 0.000007 -0.000038 2 1 0 1 0.000068 0.000099 0.000006 -0.000037 2 0 2 0 -32.749939 -19.188538 -13.600909 0.039508 2 0 1 1 0.000684 -0.020219 -0.017117 0.038021 2 0 0 2 -32.749998 -19.186989 -13.599597 0.036589 Task times cpu: 9.8s wall: 11.5s 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-b3lyp-151102.movecs Output is written to : homo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 56 is plotted max element 0.219649427563715 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-b3lyp-151102.movecs Output is written to : lumo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 57 is plotted max element 0.154471739274191 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-b3lyp-151102.movecs Output is written to : homo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 53 is plotted max element 0.178449246821484 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-b3lyp-151102.movecs Output is written to : lumo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 54 is plotted max element 0.177446147349634 Task times cpu: 0.5s wall: 0.9s 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: 9365 9365 2.52e+05 5.33e+04 1.01e+04 0 0 1.44e+04 number of processes/call 1.80e+13 2.72e+12 6.91e+13 0.00e+00 0.00e+00 bytes total: 2.35e+09 2.31e+08 6.34e+08 0.00e+00 0.00e+00 1.15e+05 bytes remote: 1.97e+09 1.28e+08 5.64e+08 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 1066464 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 306360 42480760 maximum total K-bytes 307 42481 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: 328.7s wall: 381.0s # MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME