argument 1 = /people/bylaska/Work/SNWC/tifany-151826-perm/tifany-151826.nw ============================== echo of input deck ============================== permanent_dir /people/bylaska/Work/SNWC/tifany-151826-perm scratch_dir /people/bylaska/Work/SNWC/tifany-151826-perm ######################### START NWCHEM INPUT DECK - NWJOB 718202 ######################## # # queue_nwchem_JobId: 6230f27a867562416cf801d1 # queue_nwchem_restart_count: 0 # #nwchem_input tifany-151826.nw #nwchem_output tifany-151826.out00 #nwchem_done tifany-151826.done # #mformula_off # #transfer_files *.nw *.xyz *.ion_motion *.emotion *.fei *.cif *.hist *.gr *.dat *.meta_gaussians *.cube # #permdir tifany-151826-perm #deletescratch yes #queuesave no # #machine econstance #cputime 23:00:00 #ncpus 48 #queue regular #account mq_bylaska # ######################### START NWCHEM INPUT DECK - NWJOB 151826 ######################## # # NWChemJobId: 623095be1bb003d5f9acbaf5 # # NWChem Input Generation (tnt_submit5) - The current time is Tue Mar 15 06:33:44 2022 # - adding tag homolumoresubmitjob:72135:homolumoresubmitjob osmiles:[S][W][S]:osmiles to input deck. # # - pubchem_synonyms = [''] # # - queue_number = 151826 # - mformula = S2W1 # - name = /srv/arrows/Projects/Work/homolumo-72135.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{1} basisHZ{default} mult{4} property{mo_coefficients} # - smiles = [S][W][S] # - csmiles = [S][W][S] # - InChI = InChI=1S/2S.W # - InChIKey = ITRNXVSDJBHYNJ-UHFFFAOYSA-N # - pubchem_cid = 59095111 # - pubchem_smiles = [SH-].[SH-].[W+2] # - pubchem_iupac = sulfanide;tungsten(2+) # - pubchem_synonym0 = # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = 6-311++G(2d,2p) # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = 6-311++G(2d,2p) # - basisHZ_property = default # - type = cb # - 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 # # # # # # W # # # # # _ __ # __/ \__ # __/ \__ # __/ \__ # __/ \_ # # # # . . # S S # # # # # title "swnc: cb theory=dft xc=b3lyp formula=S2W1 charge=1 mult=4" # #vtag= homolumoresubmitjob:72135:homolumoresubmitjob osmiles:[S][W][S]:osmiles echo start dft-b3lyp-151826 memory 1900 mb charge 1 geometry units angstroms print xyz noautosym noautoz W -0.000014 0.555559 -0.688159 S -1.653305 -0.304215 0.376825 S 1.653316 -0.304151 0.376746 end basis "ao basis" cartesian print S library 6-311++G(2d,2p) W library Def2-TZVP end ecp W library Def2-TZVP end dft print "final vectors" direct noio grid nodisk mult 4 xc b3lyp iterations 5001 end 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-151826.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 54 gaussian output homo-alpha.cube end task dplot dplot TITLE LUMO_Alpha_Orbital vectors dft-b3lyp-151826.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 55 gaussian output lumo-alpha.cube end task dplot dplot TITLE HOMO_Beta_Orbital vectors dft-b3lyp-151826.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 51 gaussian output homo-beta.cube end task dplot dplot TITLE LUMO_Beta_Orbital vectors dft-b3lyp-151826.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 52 gaussian output lumo-beta.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 151826 ######################## # queue_name: nwchem :queue_name # label:tifany-151826.nw curdir=we31869.emsl.pnl.gov:/media/seagate2/Projects/ForTifany/tifany-151826 :label # #submit_machine:we34304:submit_machine submit_dir:/Users/bylaska/Projects/Tratnyek/ForTifany/tifany-151826:submit_dir ######################### END NWCHEM INPUT DECK - NWJOB 718202 ######################## ================================================================================ 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 = node388.local program = /scratch/nwchem date = Wed Mar 16 00:10:26 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-151826-perm/tifany-151826.nw prefix = dft-b3lyp-151826. data base = /people/bylaska/Work/SNWC/tifany-151826-perm/dft-b3lyp-151826.db status = startup nproc = 48 time left = -1s Memory information ------------------ heap = 62259196 doubles = 475.0 Mbytes stack = 62259201 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036797 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /people/bylaska/Work/SNWC/tifany-151826-perm 0 scratch = /people/bylaska/Work/SNWC/tifany-151826-perm NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=S2W1 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 W 74.0000 -0.00000589 0.25954475 -0.32149268 2 S 16.0000 -1.65329689 -0.60022925 0.74349132 3 S 16.0000 1.65332411 -0.60016525 0.74341232 Atomic Mass ----------- W 183.951000 S 31.972070 Effective nuclear repulsion energy (a.u.) 624.8012113538 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 -0.0000000000 0.0000000000 XYZ format geometry ------------------- 3 geometry W -0.00000589 0.25954475 -0.32149268 S -1.65329689 -0.60022925 0.74349132 S 1.65332411 -0.60016525 0.74341232 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 S | 1 W | 4.05599 | 2.14634 3 S | 1 W | 4.05593 | 2.14630 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 S | 1 W | 3 S | 100.76 ------------------------------------------------------------------------------ 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) ----- 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 W (Tungsten) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.00000000E+01 0.322465 1 S 2.70000000E+01 -0.466923 1 S 1.30780457E+01 0.426996 2 S 4.81004497E+00 1.000000 3 S 9.84978043E-01 1.000000 4 S 4.49104853E-01 1.000000 5 S 1.14483529E-01 1.000000 6 S 4.17204220E-02 1.000000 7 P 1.70000000E+01 -0.037818 7 P 1.24319734E+01 0.109057 7 P 5.15862177E+00 -0.294000 7 P 1.28014548E+00 0.515607 8 P 6.28567909E-01 1.000000 9 P 2.93804236E-01 1.000000 10 P 6.50000000E-02 1.000000 11 D 7.40647373E+00 0.086994 11 D 5.90262686E+00 -0.176675 11 D 1.29847567E+00 0.551457 11 D 5.71535085E-01 0.953136 12 D 2.38455266E-01 1.000000 13 D 9.11442673E-02 1.000000 14 F 4.31990000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- S 6-311++G(2d,2p) 15 37 7s6p2d W Def2-TZVP 14 46 6s4p3d1f library name resolved from: .nwchemrc library file name is: < /people/bylaska/nwchem-releases/nwchem/src/basis/libraries.bse/> ECP "ecp basis" -> "" (cartesian) ----- W (Tungsten) Replaces 60 electrons ------------------------------------- Channel R-exponent Exponent Coefficients ------------ --------------------------------------------------------- 1 U L Both 2.00 2.258888 14.152579 2 U-s Both 2.00 14.322856 1192.395882 2 U-s Both 2.00 7.161428 32.522933 2 U-s Both 2.00 2.258888 -14.152579 3 U-p Both 2.00 10.021641 359.031967 3 U-p Both 2.00 5.010820 24.030380 3 U-p Both 2.00 2.258888 -14.152579 4 U-d Both 2.00 6.597997 108.301349 4 U-d Both 2.00 3.298999 10.982528 4 U-d Both 2.00 2.258888 -14.152579 unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=S2W1 charge=1 mult=4 Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- S 6-311++G(2d,2p) 15 37 7s6p2d W Def2-TZVP 14 46 6s4p3d1f 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 14.000 2.223 2 16.000 2.023 3 16.000 2.023 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -0.00001112 0.49046847 -0.60753307 2.223 2 -3.12427809 -1.13426880 1.40499487 2.023 3 3.12432954 -1.13414786 1.40484558 2.023 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 76, 0 ) 0 2 ( 95, 0 ) 0 3 ( 95, 0 ) 0 number of -cosmo- surface points = 266 molecular surface = 107.920 angstrom**2 molecular volume = 75.191 angstrom**3 G(cav/disp) = 1.400 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 : 45 Alpha electrons : 24 Beta electrons : 21 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. --- ---------- --------- --------- --------- W 1.35 123 11.0 590 S 1.00 88 13.0 590 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: -868.13501659 Renormalizing density from 46.00 to 45 Non-variational initial energy ------------------------------ Total energy = -849.773573 1-e energy = -1479.610782 2-e energy = 478.413363 HOMO = -0.424141 LUMO = -0.364191 Time after variat. SCF: 10.8 Time prior to 1st pass: 10.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62240940 Stack Space remaining (MW): 62.26 62258084 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -862.9113036745 -1.01D+03 5.39D-02 1.15D+00 11.9 3.05D-02 1.09D+00 d= 0,ls=0.0,diis 2 -857.2327926649 5.68D+00 5.02D-02 1.12D+01 12.7 2.89D-02 1.02D+01 d= 0,ls=0.0,diis 3 -863.1080005976 -5.88D+00 8.07D-03 2.48D-01 13.6 5.87D-03 2.01D-01 d= 0,ls=0.0,diis 4 -863.1589441901 -5.09D-02 3.30D-03 1.60D-01 14.5 2.45D-03 1.46D-01 d= 0,ls=0.0,diis 5 -863.2352647246 -7.63D-02 9.43D-04 1.01D-02 15.4 7.38D-04 9.41D-03 Resetting Diis d= 0,ls=0.0,diis 6 -863.2392438226 -3.98D-03 3.68D-04 2.07D-03 16.4 3.49D-04 1.88D-03 d= 0,ls=0.0,diis 7 -863.2403770450 -1.13D-03 1.02D-04 1.79D-05 17.5 6.75D-05 1.58D-05 d= 0,ls=0.0,diis 8 -863.2403837319 -6.69D-06 6.13D-05 1.51D-05 18.4 3.46D-05 1.35D-05 d= 0,ls=0.0,diis 9 -863.2403885274 -4.80D-06 2.63D-05 7.95D-06 19.3 2.33D-05 8.32D-06 d= 0,ls=0.0,diis 10 -863.2403931099 -4.58D-06 3.80D-05 4.27D-07 20.2 1.33D-05 1.90D-07 d= 0,ls=0.0,diis 11 -863.2403940818 -9.72D-07 2.06D-05 1.33D-07 21.0 1.01D-05 1.45D-07 d= 0,ls=0.0,diis 12 -863.2403943783 -2.96D-07 7.58D-06 1.00D-08 22.0 3.40D-06 8.43D-09 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.24 62239844 Stack Space remaining (MW): 62.26 62258084 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -863.3458824173 -1.05D-01 4.80D-03 3.88D-03 23.3 2.26D-03 3.06D-03 d= 0,ls=0.0,diis 2 -863.3373397226 8.54D-03 1.32D-03 2.54D-02 24.5 1.01D-03 2.03D-02 d= 0,ls=0.0,diis 3 -863.3511758973 -1.38D-02 4.19D-04 4.20D-04 25.6 1.89D-04 3.32D-04 d= 0,ls=0.0,diis 4 -863.3514292008 -2.53D-04 3.23D-04 5.94D-05 26.6 7.96D-05 3.37D-05 d= 0,ls=0.0,diis 5 -863.3514900437 -6.08D-05 1.04D-04 9.30D-06 27.7 4.03D-05 8.98D-06 d= 0,ls=0.0,diis 6 -863.3514948678 -4.82D-06 7.13D-05 7.38D-07 28.8 1.39D-05 5.88D-07 d= 0,ls=0.0,diis 7 -863.3514992017 -4.33D-06 2.71D-05 2.35D-07 29.9 7.45D-06 1.59D-07 d= 0,ls=0.0,diis 8 -863.3514998723 -6.71D-07 2.80D-05 1.96D-07 31.0 6.20D-06 1.55D-07 d= 0,ls=0.0,diis 9 -863.3515003834 -5.11D-07 1.35D-05 1.33D-08 32.2 2.70D-06 8.29D-09 d= 0,ls=0.0,diis 10 -863.3515006680 -2.85D-07 7.64D-06 3.17D-09 33.3 1.68D-06 1.98D-09 Total DFT energy = -863.351500668030 One electron energy = -1496.329615309307 Coulomb energy = 548.586617942541 Exchange-Corr. energy = -58.724868330628 Nuclear repulsion energy = 151.423845659075 COSMO energy = -8.307480629711 Numeric. integr. density = 45.000000128060 Total iterative time = 22.5s COSMO solvation results ----------------------- gas phase energy = -863.240394378253 sol phase energy = -863.351500668030 (electrostatic) solvation energy = 0.111106289777 ( 69.72 kcal/mol) DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.891595D+01 MO Center= -1.6D+00, -6.0D-01, 7.4D-01, r^2= 1.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.653714 2 S s 47 0.410637 2 S s Vector 2 Occ=1.000000D+00 E=-8.891595D+01 MO Center= 1.6D+00, -6.0D-01, 7.4D-01, r^2= 1.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.653714 3 S s 84 0.410637 3 S s Vector 3 Occ=1.000000D+00 E=-8.000970D+00 MO Center= -1.8D-01, -6.0D-01, 7.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.439034 2 S s 87 0.393691 3 S s 49 0.388319 2 S s 86 0.348224 3 S s 48 -0.238671 2 S s 85 -0.214028 3 S s 47 -0.089048 2 S s 84 -0.079854 3 S s Vector 4 Occ=1.000000D+00 E=-8.000970D+00 MO Center= 1.8D-01, -6.0D-01, 7.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.439150 3 S s 50 -0.393820 2 S s 86 0.388322 3 S s 49 -0.348228 2 S s 85 -0.238672 3 S s 48 0.214029 2 S s 84 -0.089048 3 S s 47 0.079854 2 S s Vector 5 Occ=1.000000D+00 E=-5.967145D+00 MO Center= -1.3D+00, -6.0D-01, 7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.426016 2 S pz 56 0.374381 2 S px 57 -0.345085 2 S py 55 0.227797 2 S pz 53 0.200151 2 S px 54 -0.184523 2 S py 95 0.156241 3 S pz 93 -0.137377 3 S px 94 -0.126560 3 S py 92 0.083542 3 S pz Vector 6 Occ=1.000000D+00 E=-5.967143D+00 MO Center= 1.3D+00, -6.0D-01, 7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.426060 3 S pz 93 -0.374309 3 S px 94 -0.345121 3 S py 92 0.227823 3 S pz 90 -0.200101 3 S px 91 -0.184545 3 S py 58 -0.156320 2 S pz 56 -0.137260 2 S px 57 0.126624 2 S py 55 -0.083591 2 S pz Vector 7 Occ=1.000000D+00 E=-5.958378D+00 MO Center= -1.5D-01, -6.0D-01, 7.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.431567 2 S px 93 -0.393227 3 S px 53 0.230798 2 S px 58 -0.229428 2 S pz 90 -0.210297 3 S px 95 -0.209045 3 S pz 57 0.184994 2 S py 94 0.168551 3 S py 55 -0.122714 2 S pz 92 -0.111811 3 S pz Vector 8 Occ=1.000000D+00 E=-5.958375D+00 MO Center= 1.5D-01, -6.0D-01, 7.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.431720 3 S px 56 0.393368 2 S px 90 0.230847 3 S px 95 0.229317 3 S pz 53 0.210336 2 S px 58 -0.208946 2 S pz 94 -0.184890 3 S py 57 0.168474 2 S py 92 0.122656 3 S pz 55 -0.111760 2 S pz Vector 9 Occ=1.000000D+00 E=-5.957685D+00 MO Center= 1.1D+00, -6.0D-01, 7.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.503120 3 S py 95 0.406940 3 S pz 91 0.268991 3 S py 57 -0.222181 2 S py 92 0.217568 3 S pz 58 -0.179709 2 S pz 54 -0.118789 2 S py 55 -0.096081 2 S pz 101 0.042094 3 S py 102 0.034047 3 S pz Vector 10 Occ=1.000000D+00 E=-5.957684D+00 MO Center= -1.1D+00, -6.0D-01, 7.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.503119 2 S py 58 0.406947 2 S pz 54 0.268988 2 S py 94 0.222187 3 S py 55 0.217570 2 S pz 95 0.179714 3 S pz 91 0.118789 3 S py 92 0.096081 3 S pz 64 0.042078 2 S py 65 0.034036 2 S pz Vector 11 Occ=1.000000D+00 E=-3.073673D+00 MO Center= -5.7D-06, 2.6D-01, -3.2D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.987411 1 W s 2 -0.829451 1 W s 1 0.295557 1 W s 4 0.291055 1 W s Vector 12 Occ=1.000000D+00 E=-1.723618D+00 MO Center= 3.3D-05, 2.6D-01, -3.2D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.402954 1 W pz 11 -0.322803 1 W py 9 0.310000 1 W pz 8 -0.248281 1 W py 15 0.089080 1 W pz 14 -0.071132 1 W py 5 -0.029361 1 W s Vector 13 Occ=1.000000D+00 E=-1.723230D+00 MO Center= -4.3D-05, 2.5D-01, -3.1D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.513860 1 W px 7 0.396559 1 W px 13 0.116338 1 W px Vector 14 Occ=1.000000D+00 E=-1.719185D+00 MO Center= -5.9D-06, 2.6D-01, -3.2D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.387886 1 W py 8 0.310525 1 W py 12 0.310619 1 W pz 9 0.248722 1 W pz 14 0.132778 1 W py 15 0.106540 1 W pz Vector 15 Occ=1.000000D+00 E=-7.522523D-01 MO Center= -1.0D-04, -5.2D-01, 6.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.481490 2 S s 88 0.481452 3 S s 50 -0.250648 2 S s 87 -0.250629 3 S s 52 0.213949 2 S s 89 0.213933 3 S s 3 -0.209017 1 W s 49 -0.154368 2 S s 86 -0.154356 3 S s 2 0.104004 1 W s Vector 16 Occ=1.000000D+00 E=-7.386792D-01 MO Center= 1.2D-04, -5.2D-01, 6.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.495529 2 S s 88 -0.495562 3 S s 50 -0.257752 2 S s 87 0.257770 3 S s 52 0.229045 2 S s 89 -0.229064 3 S s 49 -0.157986 2 S s 86 0.157997 3 S s 21 -0.149551 1 W dxz 10 0.142960 1 W px Vector 17 Occ=1.000000D+00 E=-4.060066D-01 MO Center= 4.2D-05, -3.9D-01, 4.8D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.272315 1 W dxx 68 -0.263352 2 S pz 105 -0.263359 3 S pz 25 0.214966 1 W dxx 67 0.212636 2 S py 104 0.212641 3 S py 3 -0.190415 1 W s 24 -0.155320 1 W dzz 22 -0.152690 1 W dyy 65 -0.131971 2 S pz Vector 18 Occ=1.000000D+00 E=-3.934913D-01 MO Center= 1.6D-04, -3.8D-01, 4.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.486575 1 W dxz 20 -0.393048 1 W dxy 27 0.276904 1 W dxz 66 -0.257834 2 S px 103 -0.257907 3 S px 26 -0.223820 1 W dxy 68 0.157229 2 S pz 105 -0.157200 3 S pz 63 -0.141540 2 S px 100 -0.141579 3 S px Vector 19 Occ=1.000000D+00 E=-3.856174D-01 MO Center= -2.0D-04, -4.7D-01, 5.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 -0.352434 2 S px 103 0.352383 3 S px 23 0.345559 1 W dyz 3 0.292397 1 W s 29 0.204483 1 W dyz 63 -0.177860 2 S px 100 0.177834 3 S px 2 -0.146067 1 W s 69 -0.134616 2 S px 106 0.134598 3 S px Vector 20 Occ=1.000000D+00 E=-3.607087D-01 MO Center= 2.0D-04, -3.1D-01, 3.9D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.296492 1 W dyy 24 -0.296062 1 W dzz 67 -0.250879 2 S py 104 -0.250927 3 S py 68 -0.202559 2 S pz 105 -0.202598 3 S pz 30 -0.186696 1 W dzz 28 0.185516 1 W dyy 14 -0.181632 1 W py 15 -0.148138 1 W pz Vector 21 Occ=1.000000D+00 E=-3.522163D-01 MO Center= -1.9D-04, -3.0D-01, 3.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.414529 1 W dxy 21 0.335762 1 W dxz 26 0.276585 1 W dxy 67 -0.270125 2 S py 104 0.270079 3 S py 27 0.223920 1 W dxz 68 -0.217994 2 S pz 105 0.217957 3 S pz 64 -0.130989 2 S py 101 0.130967 3 S py Vector 22 Occ=1.000000D+00 E=-3.261949D-01 MO Center= -1.2D-05, -5.2D-01, 6.4D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 0.289441 2 S pz 105 -0.289444 3 S pz 13 0.253101 1 W px 66 0.238976 2 S px 103 0.238950 3 S px 67 -0.234250 2 S py 104 0.234253 3 S py 10 -0.166353 1 W px 71 0.142227 2 S pz 108 -0.142233 3 S pz Vector 23 Occ=1.000000D+00 E=-2.777739D-01 MO Center= 3.0D-06, 2.4D-01, -3.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.727340 1 W dyz 29 0.450906 1 W dyz 3 -0.364621 1 W s 19 -0.326743 1 W dxx 5 0.306635 1 W s 22 0.207164 1 W dyy 28 0.195180 1 W dyy 2 0.184667 1 W s 35 0.158263 1 W dyz 25 -0.135290 1 W dxx Vector 24 Occ=1.000000D+00 E=-2.430647D-01 MO Center= -6.7D-05, 7.3D-02, -8.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.453321 1 W dyy 24 -0.451055 1 W dzz 14 0.278743 1 W py 28 0.270689 1 W dyy 30 -0.267961 1 W dzz 15 0.222533 1 W pz 67 0.200128 2 S py 104 0.200101 3 S py 23 -0.194942 1 W dyz 11 -0.166471 1 W py Vector 25 Occ=0.000000D+00 E=-1.557076D-01 MO Center= 2.9D-05, 1.2D-01, -1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.647239 1 W dyz 19 0.398125 1 W dxx 29 0.396092 1 W dyz 24 -0.264225 1 W dzz 25 0.245788 1 W dxx 6 -0.214897 1 W s 15 0.212403 1 W pz 35 0.185815 1 W dyz 14 -0.172043 1 W py 66 0.165771 2 S px Vector 26 Occ=0.000000D+00 E=-1.511819D-01 MO Center= 6.3D-05, -8.1D-02, 1.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.730383 1 W dxy 21 0.590646 1 W dxz 26 0.438343 1 W dxy 27 0.354212 1 W dxz 32 0.252666 1 W dxy 67 0.213766 2 S py 104 -0.213790 3 S py 33 0.201956 1 W dxz 70 0.194757 2 S py 107 -0.194776 3 S py Vector 27 Occ=0.000000D+00 E=-1.068023D-01 MO Center= 1.9D-05, 9.3D-02, -1.2D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.750597 1 W px 21 -0.609018 1 W dxz 20 0.493651 1 W dxy 10 -0.453648 1 W px 27 -0.381047 1 W dxz 26 0.308939 1 W dxy 37 -0.278111 1 W fxxx 69 -0.270138 2 S px 106 -0.270150 3 S px 66 -0.265636 2 S px Vector 28 Occ=0.000000D+00 E=-7.215517D-02 MO Center= -3.8D-05, 4.3D-01, -5.4D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.216807 1 W s 5 0.820625 1 W s 15 -0.716260 1 W pz 14 0.577733 1 W py 4 -0.413740 1 W s 12 0.412748 1 W pz 11 -0.332932 1 W py 18 -0.314595 1 W pz 44 0.262356 1 W fyyz 46 0.259478 1 W fzzz Vector 29 Occ=0.000000D+00 E=-3.449059D-03 MO Center= 4.9D-06, 1.8D-01, -2.3D-01, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.785252 1 W py 18 0.635226 1 W pz 14 0.540935 1 W py 15 0.435531 1 W pz 11 -0.371614 1 W py 70 -0.347380 2 S py 107 -0.347396 3 S py 12 -0.299011 1 W pz 71 -0.278608 2 S pz 108 -0.278620 3 S pz Vector 30 Occ=0.000000D+00 E= 1.720415D-02 MO Center= -2.2D-05, -1.1D+00, 1.3D+00, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.250172 2 S s 96 1.250170 3 S s 4 -0.702665 1 W s 31 -0.684619 1 W dxx 36 -0.510280 1 W dzz 34 -0.468803 1 W dyy 69 0.431164 2 S px 106 -0.431183 3 S px 71 -0.384828 2 S pz 108 -0.384819 3 S pz Vector 31 Occ=0.000000D+00 E= 2.706885D-02 MO Center= 8.6D-05, -5.8D-01, 7.0D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.879354 2 S px 97 0.879370 3 S px 59 -0.729281 2 S s 96 0.729326 3 S s 69 -0.536348 2 S px 106 -0.536389 3 S px 16 -0.352536 1 W px 33 -0.249697 1 W dxz 52 0.209199 2 S s 89 -0.209150 3 S s Vector 32 Occ=0.000000D+00 E= 5.365017D-02 MO Center= -3.4D-05, -9.0D-01, 1.1D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.830740 2 S py 98 0.830707 3 S py 17 -0.707638 1 W py 62 0.679799 2 S pz 99 0.679772 3 S pz 18 -0.570961 1 W pz 14 0.292723 1 W py 70 -0.272596 2 S py 107 -0.272578 3 S py 15 0.238091 1 W pz Vector 33 Occ=0.000000D+00 E= 5.551275D-02 MO Center= -2.9D-05, -2.3D-01, 2.9D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.964047 1 W s 5 -1.926535 1 W s 6 -1.896916 1 W s 31 1.222331 1 W dxx 36 1.185992 1 W dzz 34 1.178925 1 W dyy 30 0.989788 1 W dzz 28 0.983840 1 W dyy 25 0.920861 1 W dxx 62 0.784786 2 S pz Vector 34 Occ=0.000000D+00 E= 6.713762D-02 MO Center= 7.4D-05, -5.8D-01, 7.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.165587 2 S py 98 -1.165610 3 S py 62 0.951031 2 S pz 99 -0.951057 3 S pz 70 -0.487944 2 S py 107 0.487955 3 S py 71 -0.397995 2 S pz 108 0.398003 3 S pz 67 -0.067432 2 S py 104 0.067433 3 S py Vector 35 Occ=0.000000D+00 E= 6.864976D-02 MO Center= 2.1D-05, -8.2D-01, 1.0D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.124086 1 W s 4 -1.857315 1 W s 5 1.516330 1 W s 60 1.243116 2 S px 97 -1.243129 3 S px 31 -1.235218 1 W dxx 34 -1.226757 1 W dyy 36 -1.215128 1 W dzz 25 -0.908997 1 W dxx 28 -0.903674 1 W dyy Vector 36 Occ=0.000000D+00 E= 7.284855D-02 MO Center= 4.1D-05, -8.2D-01, 1.0D+00, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.283228 2 S pz 99 -1.283218 3 S pz 61 -1.044300 2 S py 98 1.044292 3 S py 13 0.717926 1 W px 16 -0.618759 1 W px 71 -0.420875 2 S pz 108 0.420867 3 S pz 70 0.342964 2 S py 107 -0.342958 3 S py Vector 37 Occ=0.000000D+00 E= 9.653424D-02 MO Center= -6.0D-05, 6.2D-01, -7.6D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 12.632897 1 W s 59 -4.109881 2 S s 96 -4.109751 3 S s 4 -2.389929 1 W s 31 -1.767293 1 W dxx 34 -1.747159 1 W dyy 36 -1.747219 1 W dzz 5 1.684441 1 W s 62 1.424124 2 S pz 99 1.424107 3 S pz Vector 38 Occ=0.000000D+00 E= 1.087124D-01 MO Center= 6.4D-05, -7.1D-01, 8.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 4.438171 2 S s 96 -4.438812 3 S s 60 2.856297 2 S px 97 2.856492 3 S px 52 -1.403076 2 S s 89 1.403074 3 S s 13 -1.043340 1 W px 16 0.853792 1 W px 42 0.425284 1 W fxzz 37 0.414674 1 W fxxx Vector 39 Occ=0.000000D+00 E= 1.413016D-01 MO Center= -1.9D-04, -2.0D-01, 2.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.830104 1 W s 59 -2.826479 2 S s 96 -2.824795 3 S s 18 2.762904 1 W pz 17 -2.228147 1 W py 5 2.050539 1 W s 52 -2.035177 2 S s 89 -2.034702 3 S s 69 -1.704841 2 S px 106 1.704468 3 S px Vector 40 Occ=0.000000D+00 E= 1.488297D-01 MO Center= 2.1D-04, -9.7D-02, 1.2D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.837488 1 W px 59 4.358158 2 S s 96 -4.359299 3 S s 52 1.687857 2 S s 89 -1.688856 3 S s 69 1.210576 2 S px 106 1.211371 3 S px 71 -1.191754 2 S pz 108 1.191957 3 S pz 60 1.004191 2 S px Vector 41 Occ=0.000000D+00 E= 2.104996D-01 MO Center= 1.2D-05, 1.5D-01, -1.9D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.094196 1 W dyy 36 -1.063859 1 W dzz 14 -0.861272 1 W py 15 -0.696682 1 W pz 35 -0.492697 1 W dyz 38 0.410414 1 W fxxy 11 0.371684 1 W py 30 0.356441 1 W dzz 28 -0.339507 1 W dyy 45 0.337460 1 W fyzz Vector 42 Occ=0.000000D+00 E= 2.206978D-01 MO Center= 3.6D-05, -2.5D-01, 3.1D-01, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.090710 1 W s 59 -4.223330 2 S s 96 -4.223730 3 S s 18 3.255916 1 W pz 17 -2.624146 1 W py 35 -2.189446 1 W dyz 31 2.171368 1 W dxx 5 -1.731501 1 W s 52 -1.561173 2 S s 89 -1.561480 3 S s Vector 43 Occ=0.000000D+00 E= 2.303310D-01 MO Center= -4.3D-05, 9.3D-02, -1.3D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.006120 1 W dxy 33 1.557801 1 W dxz 26 -0.616595 1 W dxy 70 0.534236 2 S py 107 -0.534257 3 S py 27 -0.491341 1 W dxz 71 0.441665 2 S pz 108 -0.441681 3 S pz 20 -0.422798 1 W dxy 21 -0.340159 1 W dxz Vector 44 Occ=0.000000D+00 E= 2.555139D-01 MO Center= 1.1D-05, -5.2D-01, 6.5D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.649915 1 W s 4 -6.443449 1 W s 25 -3.183302 1 W dxx 34 -3.156752 1 W dyy 36 -3.122617 1 W dzz 30 -2.948068 1 W dzz 28 -2.917553 1 W dyy 31 -2.269416 1 W dxx 15 2.115943 1 W pz 6 1.732053 1 W s Vector 45 Occ=0.000000D+00 E= 2.724918D-01 MO Center= -4.3D-03, -4.3D-01, 5.3D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.013639 1 W px 33 2.728684 1 W dxz 96 -2.598181 3 S s 59 2.581967 2 S s 69 2.476356 2 S px 106 2.471282 3 S px 32 -2.185855 1 W dxy 52 2.035059 2 S s 89 -2.037444 3 S s 13 0.651164 1 W px Vector 46 Occ=0.000000D+00 E= 2.727616D-01 MO Center= 4.2D-03, 6.7D-02, -8.6D-02, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.802085 1 W s 31 -2.544896 1 W dxx 6 -2.270936 1 W s 59 1.866013 2 S s 96 1.843051 3 S s 4 -1.808985 1 W s 35 -1.616617 1 W dyz 30 -1.037438 1 W dzz 60 0.956318 2 S px 97 -0.960717 3 S px Vector 47 Occ=0.000000D+00 E= 2.846890D-01 MO Center= 1.1D-04, -3.8D-01, 4.6D-01, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 4.804749 2 S s 96 -4.804906 3 S s 16 4.595937 1 W px 33 3.014193 1 W dxz 32 -2.416219 1 W dxy 60 2.395118 2 S px 97 2.395171 3 S px 52 1.229074 2 S s 89 -1.229250 3 S s 71 -1.103890 2 S pz Vector 48 Occ=0.000000D+00 E= 2.890758D-01 MO Center= 5.8D-05, -6.1D-01, 7.6D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.532594 2 S py 107 1.532647 3 S py 71 1.249771 2 S pz 108 1.249805 3 S pz 61 -0.843769 2 S py 98 -0.843795 3 S py 14 0.742964 1 W py 62 -0.679822 2 S pz 99 -0.679841 3 S pz 15 0.582807 1 W pz Vector 49 Occ=0.000000D+00 E= 3.102717D-01 MO Center= -4.4D-05, -5.1D-01, 6.3D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.451764 1 W s 5 3.854904 1 W s 4 -2.637846 1 W s 34 -1.674617 1 W dyy 36 -1.591289 1 W dzz 25 -1.448267 1 W dxx 59 -1.340766 2 S s 96 -1.341172 3 S s 28 -1.105433 1 W dyy 30 -1.099349 1 W dzz Vector 50 Occ=0.000000D+00 E= 3.108401D-01 MO Center= -7.4D-04, -4.4D-01, 5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 4.710632 1 W s 4 -3.836307 1 W s 6 3.229334 1 W s 31 -2.436792 1 W dxx 36 -2.348846 1 W dzz 34 -2.139762 1 W dyy 69 2.012595 2 S px 106 -2.011780 3 S px 28 -1.793301 1 W dyy 30 -1.767859 1 W dzz Vector 51 Occ=0.000000D+00 E= 3.116576D-01 MO Center= -4.0D-06, -5.8D-01, 7.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.340418 2 S py 107 -1.340301 3 S py 71 1.282513 2 S pz 108 -1.282599 3 S pz 61 -1.095648 2 S py 98 1.095587 3 S py 62 -1.053098 2 S pz 99 1.053146 3 S pz 67 -0.446704 2 S py 104 0.446669 3 S py Vector 52 Occ=0.000000D+00 E= 3.132888D-01 MO Center= 7.1D-04, -6.3D-01, 7.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.738202 1 W px 40 -1.930865 1 W fxyy 42 -1.868428 1 W fxzz 10 -1.796821 1 W px 37 -1.762389 1 W fxxx 71 -1.375234 2 S pz 108 1.375958 3 S pz 70 1.289794 2 S py 107 -1.290376 3 S py 62 1.237063 2 S pz Vector 53 Occ=0.000000D+00 E= 3.377193D-01 MO Center= -1.2D-05, -2.6D-01, 3.3D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 4.816606 1 W py 15 3.893331 1 W pz 11 -1.937107 1 W py 43 -1.929989 1 W fyyy 45 -1.894071 1 W fyzz 38 -1.666433 1 W fxxy 12 -1.565544 1 W pz 46 -1.571018 1 W fzzz 44 -1.497534 1 W fyyz 39 -1.346892 1 W fxxz Vector 54 Occ=0.000000D+00 E= 3.454795D-01 MO Center= -2.7D-05, -3.7D-01, 4.6D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 1.640469 2 S s 89 -1.640229 3 S s 82 -0.764439 2 S dyz 119 0.764438 3 S dyz 51 -0.559543 2 S s 88 0.559498 3 S s 78 -0.529022 2 S dxx 115 0.529012 3 S dxx 71 -0.398961 2 S pz 108 0.398959 3 S pz Vector 55 Occ=0.000000D+00 E= 3.792300D-01 MO Center= -1.6D-05, -1.6D-01, 2.0D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.040040 1 W s 5 5.088455 1 W s 4 -3.381692 1 W s 15 -1.946190 1 W pz 34 -1.917781 1 W dyy 36 -1.653730 1 W dzz 25 -1.638540 1 W dxx 30 -1.552822 1 W dzz 59 -1.543413 2 S s 96 -1.543884 3 S s Vector 56 Occ=0.000000D+00 E= 3.793620D-01 MO Center= -2.1D-04, -5.2D-01, 6.5D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 -0.631952 2 S dxy 116 -0.631854 3 S dxy 32 0.611428 1 W dxy 80 -0.508293 2 S dxz 117 -0.508017 3 S dxz 33 0.493138 1 W dxz 70 -0.440172 2 S py 107 0.440135 3 S py 61 0.380986 2 S py 98 -0.381165 3 S py Vector 57 Occ=0.000000D+00 E= 3.837740D-01 MO Center= 2.1D-04, -2.6D-01, 3.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.040604 1 W py 15 5.662040 1 W pz 11 -2.821594 1 W py 45 -2.833172 1 W fyzz 38 -2.748810 1 W fxxy 43 -2.680332 1 W fyyy 44 -2.419269 1 W fyyz 12 -2.269860 1 W pz 39 -2.211640 1 W fxxz 46 -2.108696 1 W fzzz Vector 58 Occ=0.000000D+00 E= 4.012873D-01 MO Center= 4.5D-05, -3.0D-01, 3.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.247426 1 W px 16 -4.420021 1 W px 59 -3.920967 2 S s 96 3.920585 3 S s 10 -3.357360 1 W px 42 -3.242499 1 W fxzz 40 -3.224120 1 W fxyy 37 -3.145805 1 W fxxx 60 -1.443463 2 S px 97 -1.443404 3 S px Vector 59 Occ=0.000000D+00 E= 4.312683D-01 MO Center= -2.3D-05, -4.0D-01, 5.0D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.037683 1 W dxy 70 0.853660 2 S py 107 -0.853636 3 S py 33 0.822096 1 W dxz 71 0.694267 2 S pz 108 -0.694246 3 S pz 81 0.437857 2 S dyy 118 -0.437844 3 S dyy 83 -0.432578 2 S dzz 120 0.432578 3 S dzz Vector 60 Occ=0.000000D+00 E= 4.359770D-01 MO Center= -2.0D-05, 2.4D-01, -2.9D-01, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.528314 1 W s 5 9.174157 1 W s 15 -7.560553 1 W pz 14 6.105374 1 W py 4 -5.527189 1 W s 59 -3.112898 2 S s 96 -3.113288 3 S s 12 3.041450 1 W pz 39 2.974881 1 W fxxz 18 2.957235 1 W pz Vector 61 Occ=0.000000D+00 E= 4.867272D-01 MO Center= -4.9D-04, -2.6D-01, 3.2D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 9.331191 2 S s 89 -9.326728 3 S s 16 7.141284 1 W px 33 4.659759 1 W dxz 32 -3.753687 1 W dxy 13 -2.166991 1 W px 59 2.056396 2 S s 96 -2.055640 3 S s 51 -2.025872 2 S s 88 2.024815 3 S s Vector 62 Occ=0.000000D+00 E= 4.965423D-01 MO Center= 5.3D-04, -3.8D-01, 4.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 9.433466 2 S s 89 9.438520 3 S s 18 -4.510561 1 W pz 17 3.637809 1 W py 31 -3.529263 1 W dxx 35 3.005430 1 W dyz 4 -2.839439 1 W s 36 -2.797070 1 W dzz 6 -2.343610 1 W s 51 -2.199897 2 S s Vector 63 Occ=0.000000D+00 E= 4.989038D-01 MO Center= 6.9D-05, -1.6D-01, 2.0D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 7.239485 1 W py 15 5.824379 1 W pz 38 -3.061876 1 W fxxy 11 -2.924281 1 W py 43 -2.801678 1 W fyyy 45 -2.587871 1 W fyzz 39 -2.464234 1 W fxxz 12 -2.352631 1 W pz 46 -2.316297 1 W fzzz 44 -1.895094 1 W fyyz Vector 64 Occ=0.000000D+00 E= 5.265201D-01 MO Center= -5.4D-05, -2.5D-01, 3.0D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.674223 1 W s 4 -3.478385 1 W s 52 -3.271534 2 S s 89 -3.272348 3 S s 6 3.122402 1 W s 15 -2.976893 1 W pz 14 2.388185 1 W py 25 -1.756799 1 W dxx 28 -1.696187 1 W dyy 30 -1.649625 1 W dzz Vector 65 Occ=0.000000D+00 E= 5.276528D-01 MO Center= 1.3D-04, -4.0D-01, 5.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.306664 1 W px 10 -2.231814 1 W px 37 -2.207438 1 W fxxx 52 -1.933738 2 S s 42 -1.923986 1 W fxzz 89 1.932824 3 S s 40 -1.894922 1 W fxyy 69 -1.391718 2 S px 106 -1.391555 3 S px 60 0.919359 2 S px Vector 66 Occ=0.000000D+00 E= 7.308404D-01 MO Center= -8.6D-05, -2.7D-01, 3.4D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 19.805911 1 W s 15 11.534201 1 W pz 4 -9.894086 1 W s 14 -9.307897 1 W py 39 -4.952684 1 W fxxz 28 -4.689133 1 W dyy 30 -4.669736 1 W dzz 44 -4.580688 1 W fyyz 12 -4.485087 1 W pz 25 -4.450622 1 W dxx Vector 67 Occ=0.000000D+00 E= 7.782428D-01 MO Center= 8.7D-05, -2.4D-01, 3.0D-01, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 16.930605 1 W px 37 -6.656486 1 W fxxx 10 -6.529784 1 W px 42 -6.504519 1 W fxzz 40 -6.277318 1 W fxyy 52 3.810181 2 S s 89 -3.810325 3 S s 59 -1.880613 2 S s 96 1.880875 3 S s 69 1.394233 2 S px Vector 68 Occ=0.000000D+00 E= 8.857722D-01 MO Center= -1.0D-05, 3.4D-01, -4.3D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 45.645286 1 W s 4 -25.677616 1 W s 25 -13.524182 1 W dxx 30 -13.170817 1 W dzz 28 -13.079336 1 W dyy 6 8.119154 1 W s 34 -7.149507 1 W dyy 36 -7.125129 1 W dzz 31 -7.080542 1 W dxx 3 4.766742 1 W s Vector 69 Occ=0.000000D+00 E= 9.269997D-01 MO Center= -1.2D-06, 2.3D-01, -2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.412660 1 W fyyz 38 1.020335 1 W fxxy 46 -0.860883 1 W fzzz 39 0.824705 1 W fxxz 43 -0.651636 1 W fyyy 45 0.490691 1 W fyzz 14 0.199969 1 W py 15 0.154794 1 W pz 79 0.149847 2 S dxy 116 -0.149850 3 S dxy Vector 70 Occ=0.000000D+00 E= 9.871452D-01 MO Center= -8.4D-06, 2.7D-01, -3.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 1.602831 1 W fyzz 52 1.442293 2 S s 89 1.442288 3 S s 35 1.321623 1 W dyz 15 -1.302915 1 W pz 5 -1.166893 1 W s 14 1.045940 1 W py 39 1.037165 1 W fxxz 43 -0.914045 1 W fyyy 18 -0.849768 1 W pz Vector 71 Occ=0.000000D+00 E= 9.966107D-01 MO Center= 3.5D-05, 2.9D-01, -3.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.308025 1 W fxxy 44 -1.180348 1 W fyyz 39 1.037081 1 W fxxz 28 0.914091 1 W dyy 30 -0.915350 1 W dzz 45 -0.793917 1 W fyzz 36 0.713808 1 W dzz 34 -0.701874 1 W dyy 22 -0.604387 1 W dyy 24 0.606489 1 W dzz Vector 72 Occ=0.000000D+00 E= 1.009824D+00 MO Center= -6.5D-05, 3.7D-01, -4.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.603652 1 W dxy 42 -1.453795 1 W fxzz 40 1.441960 1 W fxyy 27 1.283627 1 W dxz 32 -1.253162 1 W dxy 20 -1.061244 1 W dxy 33 -0.991553 1 W dxz 21 -0.849634 1 W dxz 41 -0.635308 1 W fxyz 70 -0.223812 2 S py Vector 73 Occ=0.000000D+00 E= 1.032499D+00 MO Center= 2.7D-05, 3.3D-01, -4.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 3.635353 1 W s 4 -2.586810 1 W s 6 -2.402987 1 W s 52 2.200645 2 S s 89 2.200377 3 S s 29 -2.088273 1 W dyz 28 -1.912107 1 W dyy 31 -1.916074 1 W dxx 35 1.817997 1 W dyz 18 -1.633398 1 W pz Vector 74 Occ=0.000000D+00 E= 1.035473D+00 MO Center= -5.1D-05, 1.7D-01, -2.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.019427 1 W px 52 2.878289 2 S s 89 -2.878697 3 S s 33 2.292918 1 W dxz 40 -1.888396 1 W fxyy 32 -1.844802 1 W dxy 41 -1.699410 1 W fxyz 59 1.597807 2 S s 96 -1.598128 3 S s 42 -1.509417 1 W fxzz Vector 75 Occ=0.000000D+00 E= 1.068298D+00 MO Center= -4.2D-05, 3.5D-01, -4.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -2.359166 1 W fxyz 16 2.236383 1 W px 33 2.206645 1 W dxz 32 -1.776988 1 W dxy 52 1.584626 2 S s 89 -1.584539 3 S s 42 1.565088 1 W fxzz 27 -1.518241 1 W dxz 59 1.359073 2 S s 96 -1.358938 3 S s Vector 76 Occ=0.000000D+00 E= 1.091300D+00 MO Center= -8.6D-05, 6.5D-02, -7.9D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.230538 1 W dyy 30 -1.227331 1 W dzz 38 -0.958886 1 W fxxy 44 0.943876 1 W fyyz 22 -0.772617 1 W dyy 24 0.771620 1 W dzz 39 -0.772588 1 W fxxz 45 0.572053 1 W fyzz 29 -0.527997 1 W dyz 34 -0.454941 1 W dyy Vector 77 Occ=0.000000D+00 E= 1.140219D+00 MO Center= 4.4D-05, 5.5D-02, -6.9D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 2.020936 1 W dyz 6 -1.666812 1 W s 25 1.473401 1 W dxx 52 1.477139 2 S s 89 1.477107 3 S s 15 -1.302457 1 W pz 23 -1.226317 1 W dyz 5 -1.073598 1 W s 14 1.047749 1 W py 31 -0.864351 1 W dxx Vector 78 Occ=0.000000D+00 E= 1.151336D+00 MO Center= 1.1D-04, 1.2D-02, -1.3D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.962384 1 W dxy 27 1.585684 1 W dxz 40 -1.316698 1 W fxyy 42 1.320594 1 W fxzz 20 -1.193694 1 W dxy 21 -0.964615 1 W dxz 32 -0.661534 1 W dxy 41 0.572830 1 W fxyz 33 -0.537951 1 W dxz 79 0.383409 2 S dxy Vector 79 Occ=0.000000D+00 E= 1.370289D+00 MO Center= -8.4D-04, -8.9D-02, 1.1D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.513179 2 S s 89 5.506028 3 S s 5 -4.914399 1 W s 39 -1.713741 1 W fxxz 81 -1.468633 2 S dyy 118 -1.466357 3 S dyy 38 1.386185 1 W fxxy 83 -1.381554 2 S dzz 120 -1.379299 3 S dzz 18 -1.332656 1 W pz Vector 80 Occ=0.000000D+00 E= 1.384638D+00 MO Center= 9.2D-04, -3.8D-01, 4.7D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 7.403160 2 S s 89 -7.409453 3 S s 13 -4.030071 1 W px 42 2.463370 1 W fxzz 16 2.349055 1 W px 81 -2.319469 2 S dyy 118 2.321149 3 S dyy 83 -2.302816 2 S dzz 120 2.304412 3 S dzz 40 2.228095 1 W fxyy Vector 81 Occ=0.000000D+00 E= 1.502883D+00 MO Center= -1.3D-03, -5.9D-01, 7.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 7.543706 2 S s 89 7.537982 3 S s 5 6.232941 1 W s 4 -3.884481 1 W s 15 -2.658311 1 W pz 78 -2.516543 2 S dxx 115 -2.514302 3 S dxx 31 -2.463379 1 W dxx 83 -2.388295 2 S dzz 39 2.375101 1 W fxxz Vector 82 Occ=0.000000D+00 E= 1.510476D+00 MO Center= 1.3D-03, -2.3D-01, 2.8D-01, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 10.557420 1 W px 42 -5.790940 1 W fxzz 37 -5.441366 1 W fxxx 40 -5.447838 1 W fxyy 52 4.956100 2 S s 89 -4.964169 3 S s 10 -3.810070 1 W px 27 -2.092070 1 W dxz 78 -1.967417 2 S dxx 115 1.970227 3 S dxx Vector 83 Occ=0.000000D+00 E= 1.531134D+00 MO Center= -4.9D-06, 2.5D-01, -3.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.843847 1 W py 15 15.982067 1 W pz 45 -9.317156 1 W fyzz 43 -9.202613 1 W fyyy 38 -9.021141 1 W fxxy 44 -7.606237 1 W fyyz 11 -7.375768 1 W py 46 -7.378014 1 W fzzz 39 -7.265672 1 W fxxz 12 -5.940348 1 W pz Vector 84 Occ=0.000000D+00 E= 1.619311D+00 MO Center= -1.0D-04, -5.7D-01, 7.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 66 1.061378 2 S px 103 1.061309 3 S px 13 -0.919021 1 W px 63 -0.878128 2 S px 100 -0.878079 3 S px 42 0.862810 1 W fxzz 69 -0.787866 2 S px 106 -0.787770 3 S px 59 0.769982 2 S s 96 -0.770300 3 S s Vector 85 Occ=0.000000D+00 E= 1.633035D+00 MO Center= 5.7D-06, 1.7D-01, -2.1D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 23.539848 1 W pz 14 -18.981991 1 W py 46 -10.767473 1 W fzzz 44 -10.655217 1 W fyyz 39 -9.974973 1 W fxxz 12 -8.838645 1 W pz 43 8.716029 1 W fyyy 45 8.490161 1 W fyzz 38 8.044721 1 W fxxy 5 7.315494 1 W s Vector 86 Occ=0.000000D+00 E= 1.640410D+00 MO Center= -1.5D-04, -5.9D-01, 7.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.097993 2 S py 104 1.097889 3 S py 64 -0.977282 2 S py 101 -0.977187 3 S py 68 0.887060 2 S pz 105 0.886973 3 S pz 14 0.864242 1 W py 15 0.814247 1 W pz 65 -0.788780 2 S pz 102 -0.788702 3 S pz Vector 87 Occ=0.000000D+00 E= 1.654321D+00 MO Center= 1.7D-04, -5.9D-01, 7.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.136865 2 S py 104 -1.136981 3 S py 64 -0.984101 2 S py 101 0.984199 3 S py 68 0.918944 2 S pz 105 -0.919034 3 S pz 70 -0.871590 2 S py 107 0.871667 3 S py 65 -0.795584 2 S pz 102 0.795659 3 S pz Vector 88 Occ=0.000000D+00 E= 1.672436D+00 MO Center= 1.7D-04, -5.7D-01, 7.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.960769 1 W s 15 -1.723985 1 W pz 39 1.532307 1 W fxxz 6 1.462259 1 W s 14 1.395978 1 W py 38 -1.238807 1 W fxxy 4 -1.212164 1 W s 68 1.059742 2 S pz 105 1.059888 3 S pz 67 -0.855743 2 S py Vector 89 Occ=0.000000D+00 E= 1.694152D+00 MO Center= 8.1D-06, -1.2D-01, 1.4D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 26.185572 1 W px 40 -11.643158 1 W fxyy 37 -11.573904 1 W fxxx 42 -11.346063 1 W fxzz 10 -9.895096 1 W px 16 -2.715989 1 W px 27 1.828618 1 W dxz 59 -1.755013 2 S s 96 1.754911 3 S s 26 -1.475989 1 W dxy Vector 90 Occ=0.000000D+00 E= 1.992615D+00 MO Center= -1.6D-03, -3.0D-01, 3.7D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 15.223025 1 W s 15 5.724271 1 W pz 28 -4.805304 1 W dyy 14 -4.623116 1 W py 30 -4.599058 1 W dzz 4 -4.384901 1 W s 25 -3.845708 1 W dxx 46 -2.478810 1 W fzzz 31 -2.300826 1 W dxx 44 -2.299960 1 W fyyz Vector 91 Occ=0.000000D+00 E= 2.000245D+00 MO Center= 1.5D-03, -3.2D-01, 3.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 25.615005 1 W px 40 -10.531937 1 W fxyy 37 -10.137418 1 W fxxx 10 -9.839645 1 W px 42 -9.825737 1 W fxzz 27 3.993597 1 W dxz 41 -3.272714 1 W fxyz 26 -3.223684 1 W dxy 66 1.877157 2 S px 103 1.879673 3 S px Vector 92 Occ=0.000000D+00 E= 2.063406D+00 MO Center= -1.3D-04, -5.2D-01, 6.4D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.159446 1 W s 25 -2.670252 1 W dxx 30 -2.344855 1 W dzz 28 -2.307622 1 W dyy 15 -1.562995 1 W pz 3 -1.269563 1 W s 14 1.263573 1 W py 4 -1.145848 1 W s 76 -0.920166 2 S dyz 113 -0.920088 3 S dyz Vector 93 Occ=0.000000D+00 E= 2.066327D+00 MO Center= -2.8D-03, -6.0D-01, 7.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 -0.566693 2 S dyy 77 0.564173 2 S dzz 112 -0.565895 3 S dyy 114 0.563374 3 S dzz 73 0.550432 2 S dxy 110 -0.549097 3 S dxy 74 0.451965 2 S dxz 111 -0.450862 3 S dxz 81 0.364657 2 S dyy 83 -0.364176 2 S dzz Vector 94 Occ=0.000000D+00 E= 2.068075D+00 MO Center= 2.8D-03, -5.9D-01, 7.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.755052 2 S dxy 110 0.755900 3 S dxy 74 0.609246 2 S dxz 111 0.610069 3 S dxz 79 -0.476262 2 S dxy 116 -0.476782 3 S dxy 75 -0.464059 2 S dyy 77 0.464099 2 S dzz 112 0.465100 3 S dyy 114 -0.465095 3 S dzz Vector 95 Occ=0.000000D+00 E= 2.084679D+00 MO Center= 1.8D-04, -5.9D-01, 7.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 5.189595 1 W px 37 -2.207858 1 W fxxx 10 -1.987045 1 W px 40 -1.934130 1 W fxyy 42 -1.769132 1 W fxzz 76 -1.213719 2 S dyz 113 1.213849 3 S dyz 27 0.786093 1 W dxz 41 -0.765927 1 W fxyz 82 0.712123 2 S dyz Vector 96 Occ=0.000000D+00 E= 2.111013D+00 MO Center= 1.7D-05, 1.8D-02, -2.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 15.161783 1 W s 15 -10.931023 1 W pz 14 8.820356 1 W py 25 -6.608426 1 W dxx 30 -5.385360 1 W dzz 28 -5.071425 1 W dyy 46 4.701650 1 W fzzz 44 4.388498 1 W fyyz 12 4.195055 1 W pz 43 -3.885697 1 W fyyy Vector 97 Occ=0.000000D+00 E= 2.194754D+00 MO Center= -2.2D-05, -5.9D-01, 7.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.747130 2 S dxy 110 0.747132 3 S dxy 79 -0.626501 2 S dxy 116 -0.626514 3 S dxy 74 0.603463 2 S dxz 111 0.603479 3 S dxz 80 -0.505892 2 S dxz 117 -0.505916 3 S dxz 40 0.483028 1 W fxyy 42 -0.484600 1 W fxzz Vector 98 Occ=0.000000D+00 E= 2.216279D+00 MO Center= 6.0D-05, -5.9D-01, 7.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.089850 1 W py 15 1.684545 1 W pz 45 -1.104408 1 W fyzz 44 -1.094255 1 W fyyz 73 0.909889 2 S dxy 110 -0.910033 3 S dxy 43 -0.874415 1 W fyyy 11 -0.814729 1 W py 79 -0.785617 2 S dxy 116 0.785795 3 S dxy Vector 99 Occ=0.000000D+00 E= 2.216728D+00 MO Center= -2.8D-04, -5.7D-01, 7.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.838429 1 W px 40 -2.230183 1 W fxyy 42 -2.172792 1 W fxzz 10 -1.883523 1 W px 37 -1.728553 1 W fxxx 72 0.798790 2 S dxx 109 -0.798657 3 S dxx 83 0.632803 2 S dzz 120 -0.632905 3 S dzz 81 0.568179 2 S dyy Vector 100 Occ=0.000000D+00 E= 2.238954D+00 MO Center= 2.9D-04, -5.9D-01, 7.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.819585 1 W pz 5 -2.559501 1 W s 14 -2.273890 1 W py 46 -1.201321 1 W fzzz 39 -1.124578 1 W fxxz 12 -1.115961 1 W pz 43 1.051819 1 W fyyy 30 1.031446 1 W dzz 44 -0.919843 1 W fyyz 28 0.907765 1 W dyy Vector 101 Occ=0.000000D+00 E= 2.442676D+00 MO Center= 6.7D-05, -5.1D-01, 6.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 21.657412 1 W px 40 -8.664666 1 W fxyy 37 -8.360160 1 W fxxx 42 -8.266229 1 W fxzz 10 -8.202089 1 W px 27 2.603225 1 W dxz 52 2.356385 2 S s 89 -2.356625 3 S s 26 -2.101310 1 W dxy 41 -1.846372 1 W fxyz Vector 102 Occ=0.000000D+00 E= 2.498456D+00 MO Center= -3.6D-05, -4.7D-01, 5.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 13.574764 1 W pz 14 -10.958574 1 W py 5 8.256528 1 W s 46 -5.599113 1 W fzzz 44 -5.269315 1 W fyyz 12 -5.149386 1 W pz 43 4.617106 1 W fyyy 39 -4.216419 1 W fxxz 11 4.156969 1 W py 45 3.962457 1 W fyzz Vector 103 Occ=0.000000D+00 E= 3.786960D+00 MO Center= -3.5D-04, -6.0D-01, 7.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.730039 2 S s 89 -5.728785 3 S s 51 5.415645 2 S s 88 -5.414428 3 S s 81 -2.528400 2 S dyy 83 -2.532311 2 S dzz 118 2.527827 3 S dyy 120 2.531734 3 S dzz 78 -2.464806 2 S dxx 115 2.464188 3 S dxx Vector 104 Occ=0.000000D+00 E= 3.799130D+00 MO Center= 3.8D-04, -6.0D-01, 7.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 6.296235 2 S s 89 6.297632 3 S s 51 5.459693 2 S s 88 5.460867 3 S s 78 -2.809936 2 S dxx 115 -2.810525 3 S dxx 81 -2.677303 2 S dyy 83 -2.683149 2 S dzz 118 -2.677886 3 S dyy 120 -2.683734 3 S dzz Vector 105 Occ=0.000000D+00 E= 1.096787D+01 MO Center= -5.1D-06, 2.6D-01, -3.2D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 37.986454 1 W s 3 -15.316801 1 W s 19 -11.154800 1 W dxx 22 -11.175433 1 W dyy 24 -11.171065 1 W dzz 2 -5.250723 1 W s 5 2.352467 1 W s 1 2.071735 1 W s 25 -1.025904 1 W dxx 30 -0.960533 1 W dzz Vector 106 Occ=0.000000D+00 E= 1.220867D+01 MO Center= -6.6D-04, -6.0D-01, 7.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.618625 2 S s 88 -3.617149 3 S s 52 2.651181 2 S s 89 -2.650065 3 S s 49 -2.253891 2 S s 86 2.252977 3 S s 72 -1.703275 2 S dxx 75 -1.697761 2 S dyy 77 -1.697404 2 S dzz 109 1.702581 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.221839D+01 MO Center= 6.8D-04, -5.9D-01, 7.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -3.621228 2 S s 88 -3.622696 3 S s 4 3.302594 1 W s 52 -2.884932 2 S s 89 -2.886080 3 S s 49 2.249002 2 S s 86 2.249918 3 S s 72 1.712413 2 S dxx 75 1.717197 2 S dyy 77 1.717325 2 S dzz Vector 108 Occ=0.000000D+00 E= 1.722835D+01 MO Center= -1.3D-04, -6.0D-01, 7.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.684444 2 S px 93 0.684368 3 S px 53 -0.602688 2 S px 90 -0.602621 3 S px 58 0.537814 2 S pz 95 -0.537778 3 S pz 55 -0.473438 2 S pz 92 0.473407 3 S pz 63 -0.470649 2 S px 100 -0.470598 3 S px Vector 109 Occ=0.000000D+00 E= 1.723604D+01 MO Center= -1.5D-04, -6.0D-01, 7.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.757700 2 S py 94 0.757625 3 S py 54 -0.667073 2 S py 91 -0.667006 3 S py 58 0.610769 2 S pz 95 0.610714 3 S pz 55 -0.537718 2 S pz 92 -0.537669 3 S pz 64 -0.521727 2 S py 101 -0.521676 3 S py Vector 110 Occ=0.000000D+00 E= 1.724541D+01 MO Center= 1.7D-04, -6.0D-01, 7.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.757408 2 S py 94 -0.757485 3 S py 54 -0.666354 2 S py 91 0.666422 3 S py 58 0.612234 2 S pz 95 -0.612288 3 S pz 55 -0.538634 2 S pz 92 0.538681 3 S pz 64 -0.523940 2 S py 101 0.523993 3 S py Vector 111 Occ=0.000000D+00 E= 1.725190D+01 MO Center= 1.5D-04, -6.0D-01, 7.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.660755 2 S pz 95 0.660822 3 S pz 55 -0.580630 2 S pz 92 -0.580689 3 S pz 57 -0.532362 2 S py 94 -0.532407 3 S py 56 0.480791 2 S px 93 -0.480813 3 S px 54 0.467804 2 S py 91 0.467844 3 S py Vector 112 Occ=0.000000D+00 E= 1.745638D+01 MO Center= -1.8D-04, -6.0D-01, 7.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.253475 1 W px 40 -1.265112 1 W fxyy 10 -1.240064 1 W px 37 -1.203850 1 W fxxx 42 -1.196141 1 W fxzz 56 0.705348 2 S px 93 0.705274 3 S px 53 -0.610720 2 S px 90 -0.610656 3 S px 63 -0.547629 2 S px Vector 113 Occ=0.000000D+00 E= 1.753433D+01 MO Center= 2.1D-04, -6.0D-01, 7.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.397575 1 W pz 14 -1.935587 1 W py 5 1.391924 1 W s 46 -0.968267 1 W fzzz 12 -0.915149 1 W pz 44 -0.901479 1 W fyyz 56 -0.868837 2 S px 93 0.868948 3 S px 43 0.801350 1 W fyyy 53 0.747973 2 S px Vector 114 Occ=0.000000D+00 E= 4.377457D+01 MO Center= -5.9D-06, 2.6D-01, -3.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.738447 1 W py 15 7.056169 1 W pz 38 -4.659632 1 W fxxy 43 -4.664285 1 W fyyy 45 -4.666746 1 W fyzz 39 -3.762634 1 W fxxz 44 -3.770525 1 W fyyz 46 -3.765625 1 W fzzz 8 -2.152977 1 W py 9 -1.738510 1 W pz Vector 115 Occ=0.000000D+00 E= 4.433809D+01 MO Center= -9.1D-06, 2.5D-01, -3.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 8.374766 1 W pz 14 -6.762593 1 W py 39 -4.741198 1 W fxxz 44 -4.561106 1 W fyyz 46 -4.528837 1 W fzzz 38 3.828449 1 W fxxy 45 3.711554 1 W fyzz 43 3.647512 1 W fyyy 9 -2.160798 1 W pz 8 1.744823 1 W py Vector 116 Occ=0.000000D+00 E= 4.454607D+01 MO Center= -2.3D-06, 2.6D-01, -3.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 9.307009 1 W px 42 -5.369029 1 W fxzz 37 -5.321832 1 W fxxx 40 -5.288717 1 W fxyy 7 -2.778021 1 W px 27 -0.476230 1 W dxz 16 -0.393307 1 W px 26 0.384460 1 W dxy 41 0.372350 1 W fxyz 59 -0.253285 2 S s Vector 117 Occ=0.000000D+00 E= 1.018234D+02 MO Center= -5.9D-06, 2.6D-01, -3.2D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 27.877097 1 W s 3 -9.226358 1 W s 19 -8.275402 1 W dxx 22 -8.280039 1 W dyy 24 -8.278995 1 W dzz 2 -7.731802 1 W s 1 3.882864 1 W s 5 -0.915223 1 W s 28 0.214284 1 W dyy 30 0.209924 1 W dzz Vector 118 Occ=0.000000D+00 E= 1.944766D+02 MO Center= -8.0D-04, -6.0D-01, 7.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378752 2 S s 85 -1.378071 3 S s 49 -1.228248 2 S s 86 1.227642 3 S s 47 -1.098831 2 S s 84 1.098288 3 S s 51 0.825806 2 S s 88 -0.825396 3 S s 52 0.623403 2 S s 89 -0.623082 3 S s Vector 119 Occ=0.000000D+00 E= 1.944855D+02 MO Center= 8.3D-04, -6.0D-01, 7.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378150 2 S s 85 1.378831 3 S s 49 -1.228003 2 S s 86 -1.228610 3 S s 47 -1.098306 2 S s 84 -1.098848 3 S s 51 0.828669 2 S s 88 0.829076 3 S s 52 0.677198 2 S s 89 0.677523 3 S s Vector 120 Occ=0.000000D+00 E= 6.105050D+02 MO Center= -5.9D-06, 2.6D-01, -3.2D-01, r^2= 2.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.917552 1 W s 3 -3.551028 1 W s 2 -3.380434 1 W s 19 -3.244371 1 W dxx 22 -3.245954 1 W dyy 24 -3.245597 1 W dzz 1 2.879147 1 W s 5 -0.419434 1 W s 28 0.104813 1 W dyy 30 0.103313 1 W dzz DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.891244D+01 MO Center= 1.5D+00, -6.0D-01, 7.4D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.637950 3 S s 84 0.400753 3 S s 48 0.144719 2 S s 47 0.090911 2 S s Vector 2 Occ=1.000000D+00 E=-8.891244D+01 MO Center= -1.5D+00, -6.0D-01, 7.4D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.637950 2 S s 47 0.400753 2 S s 85 -0.144719 3 S s 84 -0.090911 3 S s Vector 3 Occ=1.000000D+00 E=-7.997773D+00 MO Center= 3.9D-01, -6.0D-01, 7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.464073 3 S s 86 0.409639 3 S s 50 0.364890 2 S s 49 0.322112 2 S s 85 -0.251955 3 S s 48 -0.198121 2 S s 84 -0.094008 3 S s 47 -0.073922 2 S s Vector 4 Occ=1.000000D+00 E=-7.997770D+00 MO Center= -3.9D-01, -6.0D-01, 7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 0.464179 2 S s 49 0.409642 2 S s 87 -0.365025 3 S s 86 -0.322116 3 S s 48 -0.251956 2 S s 85 0.198121 3 S s 47 -0.094008 2 S s 84 0.073922 3 S s Vector 5 Occ=1.000000D+00 E=-5.957078D+00 MO Center= 1.6D-01, -6.0D-01, 7.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 93 0.518141 3 S px 56 -0.469505 2 S px 90 0.276890 3 S px 53 -0.250903 2 S px 95 0.059840 3 S pz 58 0.054380 2 S pz 94 -0.050626 3 S py 57 -0.046002 2 S py 100 0.044467 3 S px 63 -0.040329 2 S px Vector 6 Occ=1.000000D+00 E=-5.957073D+00 MO Center= -1.6D-01, -6.0D-01, 7.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.518053 2 S px 93 0.469499 3 S px 53 0.276804 2 S px 90 0.250856 3 S px 58 -0.060617 2 S pz 95 0.054775 3 S pz 57 0.051255 2 S py 94 -0.046320 3 S py 63 0.044094 2 S px 100 0.039925 3 S px Vector 7 Occ=1.000000D+00 E=-5.956184D+00 MO Center= 1.1D+00, -6.0D-01, 7.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.505467 3 S pz 94 -0.398751 3 S py 92 0.269840 3 S pz 58 -0.214544 2 S pz 91 -0.212865 3 S py 57 0.169246 2 S py 55 -0.114536 2 S pz 93 -0.098449 3 S px 54 0.090350 2 S py 90 -0.052264 3 S px Vector 8 Occ=1.000000D+00 E=-5.956183D+00 MO Center= -1.1D+00, -6.0D-01, 7.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.505476 2 S pz 57 -0.398761 2 S py 55 0.269842 2 S pz 95 0.214687 3 S pz 54 -0.212867 2 S py 94 -0.169366 3 S py 92 0.114605 3 S pz 56 0.098399 2 S px 91 -0.090409 3 S py 53 0.052243 2 S px Vector 9 Occ=1.000000D+00 E=-5.955042D+00 MO Center= 1.6D+00, -6.0D-01, 7.4D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 94 0.546644 3 S py 95 0.431919 3 S pz 91 0.292101 3 S py 92 0.230805 3 S pz 57 -0.096802 2 S py 58 -0.076488 2 S pz 54 -0.051729 2 S py 101 0.045672 3 S py 55 -0.040874 2 S pz 102 0.036077 3 S pz Vector 10 Occ=1.000000D+00 E=-5.955040D+00 MO Center= -1.6D+00, -6.0D-01, 7.4D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.546644 2 S py 58 0.431922 2 S pz 54 0.292101 2 S py 55 0.230806 2 S pz 94 0.096810 3 S py 95 0.076492 3 S pz 91 0.051729 3 S py 64 0.045665 2 S py 92 0.040873 3 S pz 65 0.036072 2 S pz Vector 11 Occ=1.000000D+00 E=-3.038182D+00 MO Center= -5.7D-06, 2.6D-01, -3.2D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.993708 1 W s 2 -0.834827 1 W s 1 0.297412 1 W s 4 0.293740 1 W s Vector 12 Occ=1.000000D+00 E=-1.701521D+00 MO Center= -2.5D-06, 2.5D-01, -3.1D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.512810 1 W px 7 0.395946 1 W px 13 0.117018 1 W px Vector 13 Occ=1.000000D+00 E=-1.681542D+00 MO Center= -7.6D-06, 2.5D-01, -3.2D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.393166 1 W pz 11 -0.315821 1 W py 9 0.309762 1 W pz 8 -0.248806 1 W py 15 0.113251 1 W pz 14 -0.090894 1 W py 5 -0.031106 1 W s Vector 14 Occ=1.000000D+00 E=-1.648267D+00 MO Center= -5.9D-06, 2.6D-01, -3.2D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.381330 1 W py 8 0.313245 1 W py 12 0.306364 1 W pz 9 0.251637 1 W pz 14 0.158244 1 W py 15 0.127049 1 W pz 44 -0.028335 1 W fyyz 45 -0.028431 1 W fyzz Vector 15 Occ=1.000000D+00 E=-7.270154D-01 MO Center= 5.5D-04, -5.2D-01, 6.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.468965 2 S s 88 0.469141 3 S s 50 -0.246148 2 S s 87 -0.246240 3 S s 3 -0.216060 1 W s 52 0.215525 2 S s 89 0.215609 3 S s 49 -0.154208 2 S s 86 -0.154265 3 S s 2 0.109519 1 W s Vector 16 Occ=1.000000D+00 E=-7.125034D-01 MO Center= -5.3D-04, -5.2D-01, 6.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.485057 2 S s 88 -0.484890 3 S s 50 -0.253769 2 S s 87 0.253681 3 S s 52 0.230846 2 S s 89 -0.230772 3 S s 49 -0.158157 2 S s 86 0.158102 3 S s 21 -0.153551 1 W dxz 10 0.135854 1 W px Vector 17 Occ=1.000000D+00 E=-3.815015D-01 MO Center= 2.3D-03, -4.7D-01, 5.8D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.365147 1 W s 66 -0.232231 2 S px 103 0.232695 3 S px 25 -0.192151 1 W dxx 68 0.191432 2 S pz 105 0.191682 3 S pz 2 -0.182493 1 W s 19 -0.154083 1 W dxx 67 -0.153911 2 S py 104 -0.154113 3 S py Vector 18 Occ=1.000000D+00 E=-3.796580D-01 MO Center= -2.2D-03, -4.1D-01, 5.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.455234 1 W dxz 20 -0.367706 1 W dxy 27 0.271720 1 W dxz 66 -0.270603 2 S px 103 -0.270232 3 S px 26 -0.219601 1 W dxy 68 0.151840 2 S pz 105 -0.151499 3 S pz 63 -0.149436 2 S px 100 -0.149237 3 S px Vector 19 Occ=1.000000D+00 E=-3.559841D-01 MO Center= 1.2D-04, -3.4D-01, 4.2D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.308618 1 W dyz 19 0.258218 1 W dxx 66 -0.248748 2 S px 103 0.248751 3 S px 29 0.204467 1 W dyz 15 -0.191110 1 W pz 25 0.178638 1 W dxx 24 -0.159218 1 W dzz 14 0.152218 1 W py 68 -0.142065 2 S pz Vector 20 Occ=1.000000D+00 E=-3.352931D-01 MO Center= 2.6D-03, -3.3D-01, 4.1D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.384875 1 W dxy 21 0.311884 1 W dxz 67 -0.275610 2 S py 104 0.276215 3 S py 26 0.254754 1 W dxy 68 -0.223193 2 S pz 105 0.223679 3 S pz 27 0.206429 1 W dxz 64 -0.133277 2 S py 101 0.133568 3 S py Vector 21 Occ=1.000000D+00 E=-3.323216D-01 MO Center= -2.6D-03, -4.7D-01, 5.8D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 0.291718 2 S py 104 0.291144 3 S py 68 0.234114 2 S pz 105 0.233648 3 S pz 14 0.212880 1 W py 15 0.170773 1 W pz 22 -0.170447 1 W dyy 24 0.168686 1 W dzz 64 0.139970 2 S py 11 -0.139264 1 W py Vector 22 Occ=0.000000D+00 E=-2.318870D-01 MO Center= -1.2D-04, -4.9D-01, 6.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.366440 1 W px 68 0.276358 2 S pz 105 -0.276352 3 S pz 67 -0.224194 2 S py 104 0.224189 3 S py 10 -0.222638 1 W px 66 0.218308 2 S px 103 0.218268 3 S px 42 -0.185498 1 W fxzz 40 -0.174511 1 W fxyy Vector 23 Occ=0.000000D+00 E=-1.354372D-01 MO Center= -4.6D-06, 2.8D-01, -3.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.540216 1 W dyz 6 0.481079 1 W s 5 0.434852 1 W s 19 -0.361449 1 W dxx 29 0.301785 1 W dyz 3 -0.259687 1 W s 22 0.227445 1 W dyy 25 -0.225479 1 W dxx 4 -0.199779 1 W s 2 0.160642 1 W s Vector 24 Occ=0.000000D+00 E=-1.300378D-01 MO Center= 3.1D-06, 7.9D-02, -9.8D-02, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.765646 1 W dyz 29 0.462074 1 W dyz 19 0.280030 1 W dxx 15 0.256849 1 W pz 35 0.254005 1 W dyz 6 -0.243559 1 W s 24 -0.218284 1 W dzz 14 -0.209368 1 W py 25 0.175671 1 W dxx 66 0.164351 2 S px Vector 25 Occ=0.000000D+00 E=-1.263423D-01 MO Center= 7.2D-05, -6.1D-02, 7.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.742113 1 W dxy 21 0.600940 1 W dxz 26 0.434694 1 W dxy 27 0.351851 1 W dxz 32 0.280625 1 W dxy 33 0.224750 1 W dxz 70 0.200729 2 S py 107 -0.200756 3 S py 67 0.199261 2 S py 104 -0.199288 3 S py Vector 26 Occ=0.000000D+00 E=-1.198204D-01 MO Center= -6.1D-05, 2.0D-01, -2.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.484002 1 W dyy 24 -0.482685 1 W dzz 28 0.290483 1 W dyy 30 -0.289782 1 W dzz 23 -0.205768 1 W dyz 34 0.184622 1 W dyy 36 -0.184032 1 W dzz 70 0.132918 2 S py 107 0.132885 3 S py 67 0.129816 2 S py Vector 27 Occ=0.000000D+00 E=-8.728564D-02 MO Center= 8.3D-06, 1.0D-01, -1.3D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.726745 1 W px 21 -0.605971 1 W dxz 20 0.492082 1 W dxy 10 -0.437316 1 W px 27 -0.371584 1 W dxz 26 0.301806 1 W dxy 69 -0.298809 2 S px 106 -0.298814 3 S px 37 -0.268891 1 W fxxx 66 -0.256882 2 S px Vector 28 Occ=0.000000D+00 E=-5.457308D-02 MO Center= -3.3D-05, 3.2D-01, -4.0D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.507108 1 W s 5 0.859546 1 W s 15 -0.604511 1 W pz 14 0.487383 1 W py 4 -0.462262 1 W s 12 0.357816 1 W pz 34 -0.301355 1 W dyy 36 -0.292830 1 W dzz 11 -0.288503 1 W py 19 0.271032 1 W dxx Vector 29 Occ=0.000000D+00 E= 2.143005D-02 MO Center= 5.7D-06, -1.1D+00, 1.3D+00, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 1.316734 2 S s 96 1.316758 3 S s 31 -0.628832 1 W dxx 4 -0.545947 1 W s 69 0.463757 2 S px 106 -0.463784 3 S px 36 -0.436253 1 W dzz 71 -0.393863 2 S pz 108 -0.393854 3 S pz 34 -0.386211 1 W dyy Vector 30 Occ=0.000000D+00 E= 2.333690D-02 MO Center= -1.3D-06, 5.9D-02, -7.1D-03, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.661296 1 W py 18 0.513085 1 W pz 70 -0.415244 2 S py 107 -0.415252 3 S py 61 0.383945 2 S py 98 0.383944 3 S py 71 -0.358866 2 S pz 108 -0.358872 3 S pz 62 0.327401 2 S pz 99 0.327399 3 S pz Vector 31 Occ=0.000000D+00 E= 2.873911D-02 MO Center= 5.9D-05, -6.3D-01, 7.6D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.925660 2 S px 97 0.925670 3 S px 59 -0.702894 2 S s 96 0.702927 3 S s 69 -0.568395 2 S px 106 -0.568423 3 S px 16 -0.383858 1 W px 33 -0.264093 1 W dxz 32 0.211517 1 W dxy 52 0.192703 2 S s Vector 32 Occ=0.000000D+00 E= 5.995753D-02 MO Center= -3.3D-05, -7.3D-01, 9.2D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.929965 1 W py 61 -0.793985 2 S py 98 -0.793948 3 S py 18 0.750415 1 W pz 62 -0.582768 2 S pz 99 -0.582737 3 S pz 14 -0.499790 1 W py 15 -0.396327 1 W pz 38 0.258836 1 W fxxy 43 0.220957 1 W fyyy Vector 33 Occ=0.000000D+00 E= 6.002880D-02 MO Center= 4.7D-06, -2.9D-01, 3.4D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -1.784642 1 W s 4 1.758541 1 W s 6 -1.341147 1 W s 31 1.080439 1 W dxx 36 1.078840 1 W dzz 34 1.072257 1 W dyy 30 0.897650 1 W dzz 28 0.890629 1 W dyy 62 0.856545 2 S pz 99 0.856556 3 S pz Vector 34 Occ=0.000000D+00 E= 6.748412D-02 MO Center= 7.3D-05, -5.8D-01, 7.2D-01, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.172114 2 S py 98 -1.172135 3 S py 62 0.955110 2 S pz 99 -0.955136 3 S pz 70 -0.494530 2 S py 107 0.494535 3 S py 71 -0.402646 2 S pz 108 0.402651 3 S pz 67 -0.068538 2 S py 104 0.068539 3 S py Vector 35 Occ=0.000000D+00 E= 7.331839D-02 MO Center= -1.2D-04, -8.5D-01, 1.1D+00, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.061628 1 W s 5 -1.752588 1 W s 6 -1.693133 1 W s 31 1.395394 1 W dxx 34 1.375540 1 W dyy 36 1.358511 1 W dzz 60 -1.301587 2 S px 97 1.301594 3 S px 28 1.017981 1 W dyy 25 1.003348 1 W dxx Vector 36 Occ=0.000000D+00 E= 7.513139D-02 MO Center= 1.4D-04, -7.8D-01, 9.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 62 1.308115 2 S pz 99 -1.308151 3 S pz 61 -1.063428 2 S py 98 1.063458 3 S py 13 0.720280 1 W px 16 -0.631726 1 W px 71 -0.450038 2 S pz 108 0.449977 3 S pz 70 0.366245 2 S py 107 -0.366196 3 S py Vector 37 Occ=0.000000D+00 E= 9.999737D-02 MO Center= -5.4D-05, 7.1D-01, -8.8D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 12.875447 1 W s 59 -4.134207 2 S s 96 -4.134132 3 S s 4 -2.506694 1 W s 31 -1.862103 1 W dxx 34 -1.833501 1 W dyy 36 -1.833425 1 W dzz 5 1.750118 1 W s 62 1.418277 2 S pz 99 1.418254 3 S pz Vector 38 Occ=0.000000D+00 E= 1.113535D-01 MO Center= 6.6D-05, -7.4D-01, 9.3D-01, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 4.811566 2 S s 96 -4.812103 3 S s 60 2.951258 2 S px 97 2.951429 3 S px 52 -1.344675 2 S s 89 1.344656 3 S s 16 1.214310 1 W px 13 -1.022132 1 W px 42 0.420368 1 W fxzz 37 0.405597 1 W fxxx Vector 39 Occ=0.000000D+00 E= 1.545434D-01 MO Center= -7.2D-04, -4.9D-02, 5.9D-02, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.774855 1 W px 59 3.976477 2 S s 96 -3.973032 3 S s 52 1.833030 2 S s 89 -1.830660 3 S s 69 1.272849 2 S px 106 1.270855 3 S px 71 -1.207793 2 S pz 108 1.207147 3 S pz 70 0.975314 2 S py Vector 40 Occ=0.000000D+00 E= 1.566935D-01 MO Center= 7.6D-04, -2.4D-01, 3.0D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.484636 1 W s 59 -3.075884 2 S s 96 -3.080465 3 S s 18 3.049376 1 W pz 17 -2.459486 1 W py 5 2.435256 1 W s 52 -2.283599 2 S s 89 -2.285862 3 S s 69 -1.882333 2 S px 106 1.883884 3 S px Vector 41 Occ=0.000000D+00 E= 2.315211D-01 MO Center= 3.2D-05, 1.2D-01, -2.1D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.175009 1 W dyy 36 -0.983885 1 W dzz 35 -0.643941 1 W dyz 14 -0.640404 1 W py 15 -0.571499 1 W pz 17 -0.500181 1 W py 30 0.475451 1 W dzz 6 0.466165 1 W s 38 0.334184 1 W fxxy 28 -0.314283 1 W dyy Vector 42 Occ=0.000000D+00 E= 2.324504D-01 MO Center= 5.4D-05, -2.0D-01, 3.1D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.363594 1 W s 59 -4.084257 2 S s 96 -4.084647 3 S s 18 3.116348 1 W pz 5 -3.036420 1 W s 17 -2.477296 1 W py 31 2.408849 1 W dxx 4 2.180821 1 W s 35 -2.118928 1 W dyz 36 1.502965 1 W dzz Vector 43 Occ=0.000000D+00 E= 2.405817D-01 MO Center= -3.7D-05, 1.2D-01, -1.7D-01, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 2.056741 1 W dxy 33 1.592669 1 W dxz 26 -0.647138 1 W dxy 70 0.566834 2 S py 107 -0.566884 3 S py 27 -0.515521 1 W dxz 71 0.471035 2 S pz 108 -0.471073 3 S pz 20 -0.426559 1 W dxy 21 -0.343525 1 W dxz Vector 44 Occ=0.000000D+00 E= 2.679738D-01 MO Center= -3.5D-06, -5.8D-01, 7.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 11.214475 1 W s 4 -6.115581 1 W s 25 -3.052684 1 W dxx 34 -2.940763 1 W dyy 36 -2.897283 1 W dzz 30 -2.766233 1 W dzz 28 -2.722829 1 W dyy 15 2.319984 1 W pz 14 -1.884763 1 W py 31 -1.886973 1 W dxx Vector 45 Occ=0.000000D+00 E= 2.791249D-01 MO Center= -2.9D-04, -4.6D-01, 5.6D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 4.494166 1 W px 33 3.139056 1 W dxz 59 3.083954 2 S s 96 -3.085389 3 S s 32 -2.514620 1 W dxy 69 2.506679 2 S px 106 2.506285 3 S px 52 2.207968 2 S s 89 -2.208356 3 S s 71 -0.893911 2 S pz Vector 46 Occ=0.000000D+00 E= 2.805637D-01 MO Center= 2.8D-04, 1.7D-01, -2.1D-01, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.920322 1 W s 31 -2.557509 1 W dxx 6 -2.491718 1 W s 59 1.878856 2 S s 96 1.876191 3 S s 4 -1.800139 1 W s 35 -1.661084 1 W dyz 30 -1.044461 1 W dzz 60 0.956983 2 S px 97 -0.957149 3 S px Vector 47 Occ=0.000000D+00 E= 2.943554D-01 MO Center= 9.6D-05, -4.0D-01, 5.0D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 59 4.813338 2 S s 96 -4.813515 3 S s 16 4.566810 1 W px 33 2.818686 1 W dxz 60 2.533468 2 S px 97 2.533498 3 S px 32 -2.257633 1 W dxy 13 -1.268388 1 W px 52 1.062688 2 S s 89 -1.062948 3 S s Vector 48 Occ=0.000000D+00 E= 2.947954D-01 MO Center= 1.2D-04, -6.3D-01, 7.8D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.537369 2 S py 107 1.537448 3 S py 71 1.250957 2 S pz 108 1.251064 3 S pz 61 -0.869989 2 S py 98 -0.870063 3 S py 62 -0.697551 2 S pz 99 -0.697613 3 S pz 67 -0.518055 2 S py 104 -0.518083 3 S py Vector 49 Occ=0.000000D+00 E= 3.157165D-01 MO Center= -7.3D-05, -5.7D-01, 7.2D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 70 1.414810 2 S py 107 -1.414686 3 S py 71 1.212281 2 S pz 108 -1.212248 3 S pz 61 -1.170578 2 S py 98 1.170515 3 S py 62 -0.994557 2 S pz 99 0.994541 3 S pz 67 -0.481424 2 S py 104 0.481384 3 S py Vector 50 Occ=0.000000D+00 E= 3.166128D-01 MO Center= -2.1D-04, -4.3D-01, 5.4D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.665540 1 W s 4 -4.416233 1 W s 6 4.125447 1 W s 36 -2.601193 1 W dzz 31 -2.573716 1 W dxx 34 -2.432240 1 W dyy 28 -2.045413 1 W dyy 30 -2.023703 1 W dzz 25 -1.989214 1 W dxx 69 1.801349 2 S px Vector 51 Occ=0.000000D+00 E= 3.226447D-01 MO Center= 6.7D-03, -5.5D-01, 6.7D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.412620 1 W s 5 3.353869 1 W s 4 -2.190528 1 W s 15 1.438028 1 W pz 34 -1.353866 1 W dyy 69 -1.287457 2 S px 106 1.283877 3 S px 36 -1.233355 1 W dzz 25 -1.225622 1 W dxx 14 -1.170007 1 W py Vector 52 Occ=0.000000D+00 E= 3.228980D-01 MO Center= -6.6D-03, -5.4D-01, 6.9D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.987597 1 W px 40 -2.015769 1 W fxyy 42 -1.980389 1 W fxzz 10 -1.901310 1 W px 37 -1.853617 1 W fxxx 71 -1.406476 2 S pz 108 1.400539 3 S pz 62 1.307113 2 S pz 99 -1.301379 3 S pz 59 -1.220194 2 S s Vector 53 Occ=0.000000D+00 E= 3.575973D-01 MO Center= 6.2D-05, -2.4D-01, 3.0D-01, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.603191 1 W py 15 4.535282 1 W pz 11 -2.253196 1 W py 43 -2.239867 1 W fyyy 45 -2.231051 1 W fyzz 38 -1.956286 1 W fxxy 12 -1.823524 1 W pz 46 -1.815806 1 W fzzz 44 -1.796128 1 W fyyz 39 -1.583604 1 W fxxz Vector 54 Occ=0.000000D+00 E= 3.718788D-01 MO Center= 7.1D-05, -3.8D-01, 4.7D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 2.300055 2 S s 89 -2.299804 3 S s 16 1.740048 1 W px 13 -1.186692 1 W px 82 -0.806572 2 S dyz 119 0.806650 3 S dyz 71 -0.700332 2 S pz 108 0.700320 3 S pz 42 0.677821 1 W fxzz 40 0.646874 1 W fxyy Vector 55 Occ=0.000000D+00 E= 3.984688D-01 MO Center= 4.1D-04, -5.7D-01, 7.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 0.706366 2 S dxy 116 0.706615 3 S dxy 80 0.571198 2 S dxz 117 0.571415 3 S dxz 70 0.506699 2 S py 107 -0.506822 3 S py 71 0.410357 2 S pz 108 -0.410458 3 S pz 61 -0.373020 2 S py 98 0.372893 3 S py Vector 56 Occ=0.000000D+00 E= 4.006886D-01 MO Center= -7.7D-05, 1.6D-02, -2.1D-02, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.135125 1 W s 5 7.913885 1 W s 4 -5.044888 1 W s 15 -3.101560 1 W pz 34 -2.589057 1 W dyy 14 2.422944 1 W py 25 -2.410227 1 W dxx 30 -2.338135 1 W dzz 28 -2.283689 1 W dyy 36 -2.286293 1 W dzz Vector 57 Occ=0.000000D+00 E= 4.038201D-01 MO Center= -4.7D-04, -3.1D-01, 3.9D-01, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.942168 1 W py 15 4.746459 1 W pz 45 -2.417257 1 W fyzz 11 -2.380948 1 W py 38 -2.332982 1 W fxxy 43 -2.260464 1 W fyyy 44 -2.076743 1 W fyyz 12 -1.902586 1 W pz 39 -1.865046 1 W fxxz 46 -1.757270 1 W fzzz Vector 58 Occ=0.000000D+00 E= 4.164035D-01 MO Center= 1.2D-05, -3.1D-01, 3.8D-01, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 8.304243 1 W px 16 -3.591358 1 W px 59 -3.422802 2 S s 96 3.422695 3 S s 10 -3.390283 1 W px 42 -3.241022 1 W fxzz 40 -3.222897 1 W fxyy 37 -3.194470 1 W fxxx 60 -1.254350 2 S px 97 -1.254341 3 S px Vector 59 Occ=0.000000D+00 E= 4.449939D-01 MO Center= -3.5D-05, -3.9D-01, 4.9D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.087180 1 W dxy 33 0.858413 1 W dxz 70 0.776042 2 S py 107 -0.776024 3 S py 71 0.632266 2 S pz 108 -0.632248 3 S pz 81 0.481601 2 S dyy 118 -0.481582 3 S dyy 83 -0.476544 2 S dzz 120 0.476532 3 S dzz Vector 60 Occ=0.000000D+00 E= 4.527226D-01 MO Center= -3.8D-05, 1.0D-01, -1.3D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 9.226784 1 W s 5 8.303002 1 W s 15 -7.199518 1 W pz 14 5.817628 1 W py 4 -4.995018 1 W s 12 2.903308 1 W pz 39 2.844895 1 W fxxz 44 2.753066 1 W fyyz 46 2.763695 1 W fzzz 59 -2.728791 2 S s Vector 61 Occ=0.000000D+00 E= 4.931612D-01 MO Center= -3.6D-04, -2.6D-01, 3.2D-01, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 9.262976 2 S s 89 -9.259696 3 S s 16 7.165575 1 W px 33 4.623707 1 W dxz 32 -3.724342 1 W dxy 13 -2.654943 1 W px 59 2.121449 2 S s 96 -2.120814 3 S s 51 -2.010943 2 S s 88 2.010163 3 S s Vector 62 Occ=0.000000D+00 E= 5.036986D-01 MO Center= 4.0D-04, -3.8D-01, 4.7D-01, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 9.813226 2 S s 89 9.817048 3 S s 18 -4.755121 1 W pz 17 3.839086 1 W py 31 -3.519778 1 W dxx 6 -3.180259 1 W s 35 3.042960 1 W dyz 36 -2.536300 1 W dzz 51 -2.290522 2 S s 88 -2.291345 3 S s Vector 63 Occ=0.000000D+00 E= 5.340729D-01 MO Center= 3.8D-05, -1.2D-01, 1.5D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.218626 1 W py 15 6.633117 1 W pz 38 -3.384797 1 W fxxy 11 -3.316205 1 W py 43 -3.201829 1 W fyyy 45 -3.049978 1 W fyzz 39 -2.731665 1 W fxxz 12 -2.676578 1 W pz 46 -2.628794 1 W fzzz 44 -2.327805 1 W fyyz Vector 64 Occ=0.000000D+00 E= 5.417999D-01 MO Center= 4.3D-05, -4.4D-01, 5.5D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.570403 1 W px 10 -1.940079 1 W px 37 -1.919994 1 W fxxx 52 -1.839226 2 S s 89 1.839150 3 S s 42 -1.655554 1 W fxzz 40 -1.641579 1 W fxyy 69 -1.370098 2 S px 106 -1.370093 3 S px 60 0.988040 2 S px Vector 65 Occ=0.000000D+00 E= 5.459953D-01 MO Center= -1.3D-05, -2.9D-01, 3.6D-01, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.141642 1 W s 4 -3.904929 1 W s 15 -2.319324 1 W pz 6 2.239732 1 W s 52 -2.183981 2 S s 89 -2.184029 3 S s 25 -1.914324 1 W dxx 28 -1.897716 1 W dyy 14 1.876395 1 W py 30 -1.837211 1 W dzz Vector 66 Occ=0.000000D+00 E= 7.554680D-01 MO Center= -6.3D-05, -2.5D-01, 3.1D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 20.413207 1 W s 15 12.071465 1 W pz 4 -10.183035 1 W s 14 -9.742421 1 W py 39 -5.170471 1 W fxxz 28 -4.865552 1 W dyy 30 -4.849135 1 W dzz 44 -4.723677 1 W fyyz 12 -4.700175 1 W pz 25 -4.583529 1 W dxx Vector 67 Occ=0.000000D+00 E= 7.941129D-01 MO Center= 5.8D-05, -2.3D-01, 2.9D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 17.291877 1 W px 37 -6.768740 1 W fxxx 10 -6.675406 1 W px 42 -6.702497 1 W fxzz 40 -6.491515 1 W fxyy 52 3.998534 2 S s 89 -3.998602 3 S s 59 -1.750766 2 S s 96 1.750987 3 S s 69 1.396209 2 S px Vector 68 Occ=0.000000D+00 E= 8.960673D-01 MO Center= -8.4D-06, 3.4D-01, -4.2D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 45.305686 1 W s 4 -25.453175 1 W s 25 -13.467762 1 W dxx 30 -13.109502 1 W dzz 28 -13.031702 1 W dyy 6 7.964992 1 W s 34 -7.104144 1 W dyy 36 -7.108629 1 W dzz 31 -7.045002 1 W dxx 3 4.699617 1 W s Vector 69 Occ=0.000000D+00 E= 9.674679D-01 MO Center= -2.3D-06, 2.0D-01, -2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.489785 1 W fxxy 44 1.231704 1 W fyyz 39 1.200589 1 W fxxz 46 -0.678160 1 W fzzz 43 -0.486358 1 W fyyy 45 0.476077 1 W fyzz 14 -0.218493 1 W py 15 -0.171153 1 W pz 81 -0.106991 2 S dyy 83 0.107302 2 S dzz Vector 70 Occ=0.000000D+00 E= 1.021200D+00 MO Center= -2.6D-06, 2.7D-01, -3.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 2.151916 1 W s 45 -2.098766 1 W fyzz 44 1.334613 1 W fyyz 4 -1.199685 1 W s 31 -1.029164 1 W dxx 30 -0.993437 1 W dzz 28 -0.939140 1 W dyy 35 -0.787760 1 W dyz 15 -0.574394 1 W pz 39 -0.481397 1 W fxxz Vector 71 Occ=0.000000D+00 E= 1.041204D+00 MO Center= -2.6D-05, 3.9D-01, -4.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.716018 1 W dxy 27 1.374962 1 W dxz 42 -1.373782 1 W fxzz 40 1.364386 1 W fxyy 32 -1.259724 1 W dxy 20 -1.128186 1 W dxy 33 -0.998552 1 W dxz 21 -0.904319 1 W dxz 41 -0.600326 1 W fxyz 70 -0.205927 2 S py Vector 72 Occ=0.000000D+00 E= 1.047358D+00 MO Center= 2.4D-07, 3.1D-01, -3.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.423045 1 W fxxy 39 1.148199 1 W fxxz 44 -1.139752 1 W fyyz 14 -0.947771 1 W py 28 0.925037 1 W dyy 30 -0.923975 1 W dzz 15 -0.768819 1 W pz 34 -0.692630 1 W dyy 36 0.695201 1 W dzz 22 -0.617389 1 W dyy Vector 73 Occ=0.000000D+00 E= 1.066963D+00 MO Center= -3.9D-05, 1.8D-01, -2.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 3.189434 1 W px 52 2.767528 2 S s 89 -2.767848 3 S s 33 2.400804 1 W dxz 32 -1.930739 1 W dxy 41 -1.912825 1 W fxyz 59 1.765304 2 S s 96 -1.765556 3 S s 40 -1.205874 1 W fxyy 27 -1.191995 1 W dxz Vector 74 Occ=0.000000D+00 E= 1.077350D+00 MO Center= -1.1D-06, 3.5D-01, -4.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.536409 1 W s 29 2.296556 1 W dyz 52 -2.081916 2 S s 89 -2.082241 3 S s 5 -2.040242 1 W s 35 -2.013990 1 W dyz 4 1.783660 1 W s 18 1.681450 1 W pz 23 -1.507078 1 W dyz 31 1.420377 1 W dxx Vector 75 Occ=0.000000D+00 E= 1.081648D+00 MO Center= -3.0D-05, 3.3D-01, -4.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.202008 1 W fxyz 33 -1.982730 1 W dxz 16 -1.925633 1 W px 32 1.598475 1 W dxy 42 -1.509048 1 W fxzz 27 1.409249 1 W dxz 52 -1.330674 2 S s 89 1.329839 3 S s 59 -1.185524 2 S s 96 1.184910 3 S s Vector 76 Occ=0.000000D+00 E= 1.132050D+00 MO Center= -1.0D-04, 7.5D-02, -9.2D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.204770 1 W dyy 30 -1.207183 1 W dzz 38 -1.191386 1 W fxxy 39 -0.960533 1 W fxxz 44 0.783513 1 W fyyz 22 -0.772446 1 W dyy 24 0.773788 1 W dzz 29 -0.514745 1 W dyz 34 -0.436194 1 W dyy 36 0.437419 1 W dzz Vector 77 Occ=0.000000D+00 E= 1.157353D+00 MO Center= 4.4D-05, 5.3D-02, -6.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.966142 1 W s 29 -1.821928 1 W dyz 52 -1.532720 2 S s 89 -1.532651 3 S s 25 -1.442132 1 W dxx 23 1.117100 1 W dyz 31 0.897914 1 W dxx 59 -0.832641 2 S s 96 -0.832748 3 S s 5 0.816161 1 W s Vector 78 Occ=0.000000D+00 E= 1.172998D+00 MO Center= 1.2D-04, 2.6D-03, -1.7D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.855079 1 W dxy 27 1.500060 1 W dxz 40 -1.396200 1 W fxyy 42 1.398712 1 W fxzz 20 -1.128348 1 W dxy 21 -0.912401 1 W dxz 41 0.607348 1 W fxyz 32 -0.583872 1 W dxy 33 -0.476040 1 W dxz 79 0.382075 2 S dxy Vector 79 Occ=0.000000D+00 E= 1.387572D+00 MO Center= -1.5D-03, -1.0D-01, 1.2D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.667079 2 S s 89 5.653900 3 S s 5 -4.313726 1 W s 39 -1.963469 1 W fxxz 38 1.587177 1 W fxxy 81 -1.531303 2 S dyy 118 -1.527117 3 S dyy 83 -1.445689 2 S dzz 120 -1.441535 3 S dzz 18 -1.411748 1 W pz Vector 80 Occ=0.000000D+00 E= 1.394783D+00 MO Center= 1.6D-03, -3.9D-01, 4.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 7.409204 2 S s 89 -7.420332 3 S s 13 -4.226368 1 W px 42 2.522595 1 W fxzz 16 2.353388 1 W px 81 -2.332492 2 S dyy 118 2.335500 3 S dyy 83 -2.317106 2 S dzz 120 2.319962 3 S dzz 40 2.292392 1 W fxyy Vector 81 Occ=0.000000D+00 E= 1.511923D+00 MO Center= -1.2D-03, -5.7D-01, 7.0D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 7.382653 2 S s 89 7.377711 3 S s 5 6.129765 1 W s 4 -3.824937 1 W s 15 -2.771507 1 W pz 78 -2.471785 2 S dxx 39 2.457667 1 W fxxz 115 -2.469859 3 S dxx 31 -2.434342 1 W dxx 83 -2.342205 2 S dzz Vector 82 Occ=0.000000D+00 E= 1.519717D+00 MO Center= 1.1D-03, -2.2D-01, 2.8D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 10.690252 1 W px 42 -5.854021 1 W fxzz 40 -5.516743 1 W fxyy 37 -5.484304 1 W fxxx 52 4.856310 2 S s 89 -4.863074 3 S s 10 -3.860671 1 W px 27 -2.071278 1 W dxz 78 -1.930975 2 S dxx 115 1.933357 3 S dxx Vector 83 Occ=0.000000D+00 E= 1.576162D+00 MO Center= -4.7D-06, 2.5D-01, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 19.606745 1 W py 15 15.803240 1 W pz 45 -9.252103 1 W fyzz 43 -9.118161 1 W fyyy 38 -8.867926 1 W fxxy 44 -7.576655 1 W fyyz 11 -7.282822 1 W py 46 -7.309827 1 W fzzz 39 -7.148406 1 W fxxz 12 -5.869987 1 W pz Vector 84 Occ=0.000000D+00 E= 1.644623D+00 MO Center= 7.5D-05, -5.7D-01, 7.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.817798 1 W px 42 -1.276621 1 W fxzz 40 -1.132590 1 W fxyy 66 -1.085369 2 S px 103 -1.085389 3 S px 63 0.906646 2 S px 100 0.906720 3 S px 59 -0.828941 2 S s 96 0.829499 3 S s 69 0.794178 2 S px Vector 85 Occ=0.000000D+00 E= 1.648939D+00 MO Center= 1.5D-04, -5.9D-01, 7.3D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.097290 2 S py 104 1.097390 3 S py 64 -0.974678 2 S py 101 -0.974759 3 S py 68 0.888540 2 S pz 105 0.888621 3 S pz 65 -0.789431 2 S pz 102 -0.789498 3 S pz 70 -0.757241 2 S py 107 -0.757314 3 S py Vector 86 Occ=0.000000D+00 E= 1.655031D+00 MO Center= -2.7D-05, 1.6D-01, -2.0D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 23.053254 1 W pz 14 -18.589276 1 W py 46 -10.573562 1 W fzzz 44 -10.425790 1 W fyyz 39 -9.750363 1 W fxxz 12 -8.652604 1 W pz 43 8.569382 1 W fyyy 45 8.276942 1 W fyzz 38 7.860494 1 W fxxy 5 7.111611 1 W s Vector 87 Occ=0.000000D+00 E= 1.662651D+00 MO Center= -1.2D-04, -5.9D-01, 7.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 67 1.137408 2 S py 104 -1.137326 3 S py 64 -0.984032 2 S py 101 0.983955 3 S py 68 0.915786 2 S pz 105 -0.915718 3 S pz 70 -0.868147 2 S py 107 0.868089 3 S py 65 -0.792184 2 S pz 102 0.792116 3 S pz Vector 88 Occ=0.000000D+00 E= 1.698232D+00 MO Center= 1.3D-04, -5.7D-01, 7.1D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.183572 1 W pz 14 -1.766832 1 W py 39 -1.694850 1 W fxxz 5 -1.602158 1 W s 6 -1.506906 1 W s 38 1.369196 1 W fxxy 4 1.058842 1 W s 68 -1.052833 2 S pz 105 -1.053007 3 S pz 46 -0.980474 1 W fzzz Vector 89 Occ=0.000000D+00 E= 1.705923D+00 MO Center= -9.5D-05, -1.2D-01, 1.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 25.575641 1 W px 40 -11.408248 1 W fxyy 37 -11.325721 1 W fxxx 42 -11.113257 1 W fxzz 10 -9.659876 1 W px 16 -2.613606 1 W px 27 1.750074 1 W dxz 59 -1.686623 2 S s 96 1.686351 3 S s 26 -1.412695 1 W dxy Vector 90 Occ=0.000000D+00 E= 2.004168D+00 MO Center= -7.8D-04, -3.2D-01, 4.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 13.978530 1 W s 15 6.416513 1 W pz 14 -5.182336 1 W py 28 -4.411951 1 W dyy 4 -4.192528 1 W s 30 -4.186033 1 W dzz 25 -3.349255 1 W dxx 46 -2.782175 1 W fzzz 44 -2.599483 1 W fyyz 12 -2.482198 1 W pz Vector 91 Occ=0.000000D+00 E= 2.018498D+00 MO Center= 7.5D-04, -3.0D-01, 3.7D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 25.999911 1 W px 40 -10.697359 1 W fxyy 37 -10.298387 1 W fxxx 10 -9.986925 1 W px 42 -9.975582 1 W fxzz 27 4.059415 1 W dxz 41 -3.344818 1 W fxyz 26 -3.276788 1 W dxy 66 1.886991 2 S px 103 1.888397 3 S px Vector 92 Occ=0.000000D+00 E= 2.082609D+00 MO Center= 1.2D-04, -4.8D-01, 6.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 8.924695 1 W s 25 -3.147968 1 W dxx 30 -2.886634 1 W dzz 28 -2.870302 1 W dyy 4 -1.578190 1 W s 3 -1.496613 1 W s 34 -1.060790 1 W dyy 36 -1.021469 1 W dzz 6 0.987616 1 W s 15 -0.986055 1 W pz Vector 93 Occ=0.000000D+00 E= 2.083828D+00 MO Center= 3.3D-03, -6.0D-01, 7.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 -0.567633 2 S dyy 112 -0.568588 3 S dyy 77 0.563054 2 S dzz 114 0.564011 3 S dzz 73 0.545810 2 S dxy 110 -0.547422 3 S dxy 74 0.454390 2 S dxz 111 -0.455664 3 S dxz 81 0.363029 2 S dyy 83 -0.363650 2 S dzz Vector 94 Occ=0.000000D+00 E= 2.084287D+00 MO Center= -3.3D-03, -6.0D-01, 7.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.779449 2 S dxy 110 0.778083 3 S dxy 74 0.628741 2 S dxz 111 0.627966 3 S dxz 79 -0.495024 2 S dxy 116 -0.494098 3 S dxy 75 -0.449945 2 S dyy 77 0.450346 2 S dzz 112 0.448868 3 S dyy 114 -0.449157 3 S dzz Vector 95 Occ=0.000000D+00 E= 2.102064D+00 MO Center= -3.0D-05, -5.9D-01, 7.3D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.538929 1 W px 37 -1.556509 1 W fxxx 10 -1.355605 1 W px 40 -1.265952 1 W fxyy 76 -1.212310 2 S dyz 113 1.212307 3 S dyz 42 -1.144912 1 W fxzz 82 0.744142 2 S dyz 119 -0.744179 3 S dyz 41 -0.561879 1 W fxyz Vector 96 Occ=0.000000D+00 E= 2.134800D+00 MO Center= -1.4D-05, 1.6D-02, -2.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 15.089828 1 W s 15 -10.828106 1 W pz 14 8.738267 1 W py 25 -6.560921 1 W dxx 30 -5.363087 1 W dzz 28 -5.057676 1 W dyy 46 4.665762 1 W fzzz 44 4.346083 1 W fyyz 12 4.153286 1 W pz 43 -3.859089 1 W fyyy Vector 97 Occ=0.000000D+00 E= 2.198814D+00 MO Center= 6.2D-05, -5.9D-01, 7.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.722395 2 S dxy 110 0.722451 3 S dxy 79 -0.612433 2 S dxy 116 -0.612492 3 S dxy 74 0.583978 2 S dxz 111 0.584035 3 S dxz 42 -0.494230 1 W fxzz 75 0.493399 2 S dyy 77 -0.494480 2 S dzz 80 -0.495197 2 S dxz Vector 98 Occ=0.000000D+00 E= 2.219993D+00 MO Center= -2.8D-05, -5.8D-01, 7.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.203064 1 W py 15 1.785158 1 W pz 45 -1.164363 1 W fyzz 44 -1.151830 1 W fyyz 43 -0.926387 1 W fyyy 73 0.908795 2 S dxy 110 -0.908806 3 S dxy 11 -0.857140 1 W py 79 -0.788198 2 S dxy 116 0.788216 3 S dxy Vector 99 Occ=0.000000D+00 E= 2.229483D+00 MO Center= -1.2D-04, -5.7D-01, 7.1D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 4.402696 1 W px 40 -2.060694 1 W fxyy 42 -2.010908 1 W fxzz 10 -1.717816 1 W px 37 -1.555492 1 W fxxx 72 0.800749 2 S dxx 109 -0.800679 3 S dxx 83 0.635208 2 S dzz 120 -0.635188 3 S dzz 81 0.571075 2 S dyy Vector 100 Occ=0.000000D+00 E= 2.254126D+00 MO Center= 1.2D-04, -5.8D-01, 7.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 -2.926950 1 W pz 5 2.881931 1 W s 14 2.365461 1 W py 46 1.253425 1 W fzzz 39 1.162726 1 W fxxz 12 1.156660 1 W pz 30 -1.138784 1 W dzz 43 -1.097755 1 W fyyy 28 -1.014454 1 W dyy 44 0.964805 1 W fyyz Vector 101 Occ=0.000000D+00 E= 2.450964D+00 MO Center= 1.0D-04, -5.1D-01, 6.3D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 21.924770 1 W px 40 -8.776604 1 W fxyy 37 -8.463667 1 W fxxx 42 -8.369853 1 W fxzz 10 -8.305316 1 W px 27 2.646120 1 W dxz 52 2.381281 2 S s 89 -2.381547 3 S s 26 -2.135959 1 W dxy 41 -1.884914 1 W fxyz Vector 102 Occ=0.000000D+00 E= 2.506361D+00 MO Center= -7.5D-05, -4.6D-01, 5.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 13.658734 1 W pz 14 -11.026620 1 W py 5 8.282688 1 W s 46 -5.638011 1 W fzzz 44 -5.304930 1 W fyyz 12 -5.181741 1 W pz 43 4.649615 1 W fyyy 39 -4.244620 1 W fxxz 11 4.183186 1 W py 45 3.988403 1 W fyzz Vector 103 Occ=0.000000D+00 E= 3.797930D+00 MO Center= 1.0D-05, -6.0D-01, 7.4D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 5.709124 2 S s 89 -5.709246 3 S s 51 5.417450 2 S s 88 -5.417423 3 S s 81 -2.523421 2 S dyy 83 -2.527251 2 S dzz 118 2.523432 3 S dyy 120 2.527260 3 S dzz 78 -2.461168 2 S dxx 115 2.461164 3 S dxx Vector 104 Occ=0.000000D+00 E= 3.810368D+00 MO Center= 1.7D-05, -6.0D-01, 7.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 52 6.278914 2 S s 89 6.279065 3 S s 51 5.462260 2 S s 88 5.462253 3 S s 78 -2.808601 2 S dxx 115 -2.808654 3 S dxx 5 2.666925 1 W s 81 -2.673169 2 S dyy 83 -2.678900 2 S dzz 118 -2.673202 3 S dyy Vector 105 Occ=0.000000D+00 E= 1.099044D+01 MO Center= -5.1D-06, 2.6D-01, -3.2D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 37.983179 1 W s 3 -15.317939 1 W s 19 -11.153134 1 W dxx 22 -11.174911 1 W dyy 24 -11.170406 1 W dzz 2 -5.248900 1 W s 5 2.355059 1 W s 1 2.071012 1 W s 25 -1.028069 1 W dxx 30 -0.961076 1 W dzz Vector 106 Occ=0.000000D+00 E= 1.221742D+01 MO Center= -2.9D-04, -6.0D-01, 7.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 3.619277 2 S s 88 -3.618608 3 S s 52 2.649594 2 S s 89 -2.649122 3 S s 49 -2.253470 2 S s 86 2.253057 3 S s 72 -1.703386 2 S dxx 75 -1.697974 2 S dyy 77 -1.697745 2 S dzz 109 1.703075 3 S dxx Vector 107 Occ=0.000000D+00 E= 1.222719D+01 MO Center= 3.2D-04, -5.9D-01, 7.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 -3.622478 2 S s 88 -3.623138 3 S s 4 3.334174 1 W s 52 -2.884244 2 S s 89 -2.884801 3 S s 49 2.248967 2 S s 86 2.249381 3 S s 72 1.712842 2 S dxx 75 1.717734 2 S dyy 77 1.717993 2 S dzz Vector 108 Occ=0.000000D+00 E= 1.723965D+01 MO Center= 1.0D-04, -6.0D-01, 7.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.756752 2 S py 94 0.756806 3 S py 54 -0.666249 2 S py 91 -0.666297 3 S py 58 0.611816 2 S pz 95 0.611834 3 S pz 55 -0.538645 2 S pz 92 -0.538661 3 S pz 64 -0.521181 2 S py 101 -0.521218 3 S py Vector 109 Occ=0.000000D+00 E= 1.724180D+01 MO Center= 6.4D-05, -6.0D-01, 7.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 56 0.692643 2 S px 93 0.692626 3 S px 53 -0.609847 2 S px 90 -0.609832 3 S px 58 0.533467 2 S pz 95 -0.533531 3 S pz 63 -0.477271 2 S px 100 -0.477260 3 S px 55 -0.469782 2 S pz 92 0.469838 3 S pz Vector 110 Occ=0.000000D+00 E= 1.724900D+01 MO Center= -7.6D-05, -6.0D-01, 7.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 57 0.758995 2 S py 94 -0.758956 3 S py 54 -0.667763 2 S py 91 0.667728 3 S py 58 0.610367 2 S pz 95 -0.610332 3 S pz 55 -0.536998 2 S pz 92 0.536966 3 S pz 64 -0.525142 2 S py 101 0.525116 3 S py Vector 111 Occ=0.000000D+00 E= 1.726592D+01 MO Center= -3.7D-05, -6.0D-01, 7.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.660476 2 S pz 95 0.660478 3 S pz 55 -0.580449 2 S pz 92 -0.580450 3 S pz 57 -0.534203 2 S py 94 -0.534201 3 S py 56 0.479079 2 S px 93 -0.479018 3 S px 54 0.469477 2 S py 91 0.469475 3 S py Vector 112 Occ=0.000000D+00 E= 1.745908D+01 MO Center= -1.7D-04, -6.0D-01, 7.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.257277 1 W px 40 -1.267031 1 W fxyy 10 -1.241538 1 W px 37 -1.205107 1 W fxxx 42 -1.198177 1 W fxzz 56 0.697236 2 S px 93 0.697168 3 S px 53 -0.603561 2 S px 90 -0.603502 3 S px 58 -0.549498 2 S pz Vector 113 Occ=0.000000D+00 E= 1.753650D+01 MO Center= 2.0D-04, -6.0D-01, 7.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.399827 1 W pz 14 -1.937408 1 W py 5 1.391475 1 W s 46 -0.969205 1 W fzzz 12 -0.916038 1 W pz 44 -0.902379 1 W fyyz 56 -0.869789 2 S px 93 0.869894 3 S px 43 0.802119 1 W fyyy 53 0.748805 2 S px Vector 114 Occ=0.000000D+00 E= 4.371291D+01 MO Center= -5.9D-06, 2.6D-01, -3.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 8.735632 1 W py 15 7.053093 1 W pz 38 -4.658505 1 W fxxy 43 -4.662967 1 W fyyy 45 -4.665439 1 W fyzz 39 -3.761269 1 W fxxz 44 -3.769038 1 W fyyz 46 -3.764125 1 W fzzz 8 -2.153055 1 W py 9 -1.738365 1 W pz Vector 115 Occ=0.000000D+00 E= 4.428163D+01 MO Center= -9.0D-06, 2.5D-01, -3.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 8.372866 1 W pz 14 -6.760217 1 W py 39 -4.740413 1 W fxxz 44 -4.560265 1 W fyyz 46 -4.527905 1 W fzzz 38 3.827366 1 W fxxy 45 3.710508 1 W fyzz 43 3.646282 1 W fyyy 9 -2.160925 1 W pz 8 1.744718 1 W py Vector 116 Occ=0.000000D+00 E= 4.450380D+01 MO Center= -2.4D-06, 2.6D-01, -3.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 9.305748 1 W px 42 -5.368341 1 W fxzz 37 -5.321277 1 W fxxx 40 -5.288025 1 W fxyy 7 -2.778058 1 W px 27 -0.476240 1 W dxz 16 -0.393321 1 W px 26 0.384468 1 W dxy 41 0.372368 1 W fxyz 59 -0.253336 2 S s Vector 117 Occ=0.000000D+00 E= 1.017454D+02 MO Center= -5.9D-06, 2.6D-01, -3.2D-01, r^2= 1.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 27.878329 1 W s 3 -9.226968 1 W s 19 -8.275789 1 W dxx 22 -8.280451 1 W dyy 24 -8.279403 1 W dzz 2 -7.731738 1 W s 1 3.882609 1 W s 5 -0.914777 1 W s 28 0.214158 1 W dyy 30 0.209786 1 W dzz Vector 118 Occ=0.000000D+00 E= 1.944798D+02 MO Center= -6.5D-04, -6.0D-01, 7.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378693 2 S s 85 -1.378137 3 S s 49 -1.228197 2 S s 86 1.227702 3 S s 47 -1.098779 2 S s 84 1.098336 3 S s 51 0.825789 2 S s 88 -0.825454 3 S s 52 0.623366 2 S s 89 -0.623107 3 S s Vector 119 Occ=0.000000D+00 E= 1.944887D+02 MO Center= 6.8D-04, -6.0D-01, 7.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 1.378216 2 S s 85 1.378772 3 S s 49 -1.228063 2 S s 86 -1.228559 3 S s 47 -1.098353 2 S s 84 -1.098796 3 S s 51 0.828727 2 S s 88 0.829058 3 S s 52 0.677222 2 S s 89 0.677490 3 S s Vector 120 Occ=0.000000D+00 E= 6.103295D+02 MO Center= -5.9D-06, 2.6D-01, -3.2D-01, r^2= 2.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 10.921653 1 W s 3 -3.552390 1 W s 2 -3.381570 1 W s 19 -3.245584 1 W dxx 22 -3.247171 1 W dyy 24 -3.246813 1 W dzz 1 2.879719 1 W s 5 -0.419578 1 W s 28 0.104848 1 W dyy 30 0.103347 1 W dzz Final MO vectors ---------------- global array: alpha evecs[1:120,1:120], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.00001 0.00001 -0.00004 -0.00000 -0.00000 -0.00000 2 -0.00002 -0.00002 0.00008 0.00000 0.00001 0.00000 3 -0.00014 -0.00013 0.00074 0.00004 -0.00006 -0.00003 4 0.00065 0.00061 -0.00404 -0.00022 0.00103 0.00047 5 -0.00052 -0.00049 0.00325 0.00018 -0.00134 -0.00062 6 -0.00004 -0.00004 0.00013 0.00001 -0.00270 -0.00126 7 0.00000 -0.00000 -0.00000 0.00003 -0.00001 0.00002 8 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 9 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 10 0.00003 -0.00003 -0.00002 0.00038 -0.00110 0.00237 11 -0.00009 -0.00009 0.00052 0.00003 0.00099 0.00046 12 0.00011 0.00011 -0.00064 -0.00003 -0.00123 -0.00057 13 -0.00003 0.00003 0.00005 -0.00081 0.00290 -0.00625 14 0.00026 0.00024 -0.00146 -0.00008 -0.00250 -0.00116 15 -0.00032 -0.00030 0.00181 0.00010 0.00310 0.00144 16 -0.00036 0.00038 0.00019 -0.00344 -0.00046 0.00100 17 -0.00029 -0.00027 0.00242 0.00013 0.00003 0.00002 18 0.00036 0.00033 -0.00300 -0.00016 -0.00003 -0.00002 19 -0.00006 -0.00006 0.00030 0.00002 0.00007 0.00003 20 -0.00000 0.00000 0.00000 -0.00006 0.00003 -0.00007 21 0.00000 -0.00000 -0.00000 0.00007 -0.00004 0.00008 22 -0.00006 -0.00006 0.00026 0.00001 -0.00001 -0.00001 23 -0.00001 -0.00001 0.00007 0.00000 0.00017 0.00008 24 -0.00006 -0.00006 0.00025 0.00001 -0.00005 -0.00002 25 0.00019 0.00017 -0.00126 -0.00007 0.00015 0.00007 26 -0.00005 0.00005 0.00003 -0.00055 -0.00027 0.00059 27 0.00006 -0.00006 -0.00004 0.00068 0.00034 -0.00073 28 0.00025 0.00023 -0.00177 -0.00010 0.00087 0.00040 29 0.00010 0.00009 -0.00082 -0.00004 -0.00071 -0.00033 30 0.00022 0.00021 -0.00159 -0.00009 0.00102 0.00047 31 0.00040 0.00037 -0.00319 -0.00017 0.00106 0.00049 32 0.00019 -0.00020 -0.00010 0.00185 0.00009 -0.00020 33 -0.00023 0.00025 0.00012 -0.00229 -0.00011 0.00025 34 0.00024 0.00022 -0.00188 -0.00010 0.00079 0.00036 35 -0.00021 -0.00019 0.00178 0.00010 0.00002 0.00001 36 0.00029 0.00027 -0.00226 -0.00012 0.00078 0.00036 37 0.00001 -0.00001 -0.00002 0.00041 -0.00099 0.00213 38 -0.00011 -0.00010 0.00045 0.00002 0.00126 0.00058 39 0.00013 0.00012 -0.00056 -0.00003 -0.00156 -0.00072 40 0.00001 -0.00001 -0.00002 0.00036 -0.00127 0.00275 41 0.00004 -0.00004 -0.00001 0.00010 0.00002 -0.00005 42 -0.00000 0.00000 -0.00002 0.00034 -0.00128 0.00276 43 -0.00011 -0.00010 0.00058 0.00003 0.00110 0.00051 44 0.00013 0.00012 -0.00066 -0.00004 -0.00100 -0.00046 45 -0.00010 -0.00009 0.00049 0.00003 0.00058 0.00027 46 0.00013 0.00012 -0.00071 -0.00004 -0.00126 -0.00058 47 0.41064 -0.01519 -0.08905 0.07985 0.00003 -0.00001 48 0.65371 -0.02419 -0.23867 0.21403 0.00007 -0.00003 49 0.01663 -0.00061 0.38832 -0.34823 -0.00012 0.00005 50 -0.00421 0.00017 0.43903 -0.39382 -0.00011 0.00003 51 -0.00435 0.00015 0.02034 -0.01817 0.00002 0.00041 52 -0.00343 -0.00001 0.01583 -0.01324 -0.00048 -0.00125 53 0.00003 -0.00000 0.00051 -0.00045 0.20015 -0.07336 54 0.00002 -0.00000 0.00017 -0.00015 -0.18452 0.06771 55 -0.00002 0.00000 -0.00021 0.00019 0.22780 -0.08359 56 -0.00001 0.00000 0.00101 -0.00092 0.37438 -0.13726 57 -0.00000 0.00000 0.00033 -0.00030 -0.34508 0.12662 58 0.00000 -0.00000 -0.00041 0.00038 0.42602 -0.15632 59 0.00008 -0.00012 0.00020 0.00073 -0.00011 0.00197 60 0.00013 -0.00007 -0.00037 0.00082 -0.00155 0.00135 61 0.00002 0.00002 -0.00018 0.00002 0.00124 -0.00047 62 -0.00003 -0.00002 0.00023 -0.00002 -0.00153 0.00057 63 -0.00002 -0.00001 0.00025 -0.00013 0.03173 -0.01146 64 -0.00000 -0.00000 0.00009 -0.00004 -0.02926 0.01076 65 0.00001 0.00001 -0.00011 0.00005 0.03612 -0.01329 66 0.00005 0.00003 -0.00029 0.00005 -0.00431 0.00106 67 0.00002 0.00001 -0.00011 -0.00001 0.00394 -0.00158 68 -0.00002 -0.00002 0.00013 0.00002 -0.00486 0.00196 69 -0.00039 -0.00002 0.00195 -0.00152 0.00242 -0.00129 70 -0.00016 -0.00001 0.00084 -0.00063 -0.00233 0.00098 71 0.00020 0.00002 -0.00104 0.00078 0.00287 -0.00121 72 0.00222 -0.00007 0.00432 -0.00393 0.00020 -0.00003 73 -0.00000 -0.00000 -0.00030 0.00028 -0.00016 0.00005 74 0.00000 0.00000 0.00037 -0.00034 0.00019 -0.00006 75 0.00222 -0.00007 0.00417 -0.00384 -0.00006 -0.00001 76 -0.00000 -0.00000 -0.00053 0.00048 0.00017 -0.00006 77 0.00222 -0.00007 0.00428 -0.00394 -0.00010 0.00001 78 0.00154 0.00001 -0.00685 0.00569 -0.00015 -0.00013 79 0.00000 0.00001 0.00004 -0.00009 0.00018 -0.00013 80 -0.00001 -0.00001 -0.00006 0.00011 -0.00022 0.00016 81 0.00154 -0.00002 -0.00672 0.00579 0.00013 0.00018 82 -0.00000 0.00000 0.00005 -0.00005 -0.00022 0.00012 83 0.00154 -0.00002 -0.00673 0.00580 0.00018 0.00016 84 0.01519 0.41064 -0.07985 -0.08905 0.00001 0.00003 85 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0.00000 14 -6.76022 -0.00099 0.12878 -0.00002 -0.10297 0.04643 15 8.37287 0.00122 -0.15952 0.00003 0.12755 -0.05751 16 0.00007 -0.39332 0.00000 0.13920 -0.00004 0.00000 17 0.33058 0.00005 -0.01903 0.00002 0.10446 -0.00665 18 -0.40946 -0.00006 0.02357 -0.00003 -0.12939 0.00823 19 -0.02972 -0.00000 -8.27579 0.00000 0.03230 -3.24558 20 0.00001 -0.05933 0.00000 0.00136 0.00000 0.00000 21 -0.00001 0.07350 -0.00000 -0.00168 -0.00000 -0.00000 22 -0.05236 -0.00001 -8.28045 0.00000 0.03166 -3.24717 23 -0.01310 -0.00000 -0.00486 0.00000 0.00503 -0.00166 24 -0.04953 -0.00001 -8.27940 0.00000 0.03057 -3.24681 25 -0.47588 -0.00015 0.19399 -0.00002 -0.06968 0.09792 26 -0.00005 0.38447 -0.00000 0.01914 -0.00000 -0.00000 27 0.00006 -0.47624 0.00000 -0.02370 0.00001 0.00000 28 -0.30324 -0.00008 0.21416 -0.00002 -0.09117 0.10485 29 0.13600 0.00002 0.02027 -0.00001 -0.03757 0.00696 30 -0.33257 -0.00009 0.20979 -0.00002 -0.08307 0.10335 31 -0.02145 -0.00001 0.19313 -0.00003 -0.14672 0.08027 32 0.00000 -0.06094 -0.00000 -0.07314 0.00002 0.00000 33 -0.00000 0.07549 0.00000 0.09060 -0.00002 -0.00000 34 -0.01957 -0.00002 0.18243 -0.00002 -0.08938 0.07659 35 0.03986 0.00000 -0.01004 0.00002 0.07598 -0.00333 36 -0.02817 -0.00002 0.18459 -0.00002 -0.10577 0.07731 37 0.00083 -5.32128 -0.00000 -0.00127 0.00000 -0.00000 38 3.82737 0.00059 -0.03680 0.00001 0.04150 -0.01372 39 -4.74041 -0.00073 0.04558 -0.00001 -0.05141 0.01700 40 0.00083 -5.28803 -0.00000 0.00028 0.00000 -0.00000 41 -0.00005 0.37237 -0.00000 -0.01640 0.00000 -0.00000 42 0.00084 -5.36834 -0.00000 0.00382 0.00000 -0.00000 43 3.64628 0.00054 -0.05575 0.00001 0.04156 -0.02026 44 -4.56026 -0.00067 0.06403 -0.00001 -0.05012 0.02336 45 3.71051 0.00054 -0.04844 0.00001 0.03959 -0.01773 46 -4.52790 -0.00067 0.06772 -0.00001 -0.05111 0.02463 47 0.00009 -0.00019 -0.00061 -1.09878 -1.09835 0.00022 48 0.00025 -0.00044 0.00018 1.37869 1.37822 -0.00045 49 -0.00349 0.00593 0.00339 -1.22820 -1.22806 0.00149 50 -0.02513 0.03081 -0.00048 0.60884 0.60245 -0.00047 51 0.05649 -0.11296 0.00683 0.82579 0.82873 0.00327 52 0.09025 -0.03368 -0.05535 0.62337 0.67722 -0.01993 53 0.00350 -0.00466 0.00084 0.00029 0.00070 0.00026 54 0.00194 -0.00171 0.00043 0.00007 0.00027 0.00013 55 -0.00240 0.00212 -0.00054 -0.00009 -0.00034 -0.00017 56 -0.00573 0.00806 -0.00192 -0.00075 -0.00192 -0.00065 57 -0.00343 0.00255 -0.00099 -0.00019 -0.00074 -0.00033 58 0.00424 -0.00316 0.00123 0.00024 0.00092 0.00041 59 0.39069 -0.25334 -0.01375 -0.03875 0.00729 -0.00477 60 0.13034 -0.08136 -0.01400 -0.03766 -0.01331 -0.00548 61 0.06791 -0.06630 -0.00567 -0.00091 -0.00787 -0.00221 62 -0.08413 0.08212 0.00703 0.00113 0.00974 0.00274 63 -0.03633 0.03894 -0.00057 0.00194 0.00708 -0.00043 64 -0.01517 0.02660 -0.00035 0.00060 0.00257 -0.00025 65 0.01879 -0.03295 0.00043 -0.00075 -0.00319 0.00031 66 0.13984 -0.20539 0.01457 -0.00442 -0.01733 0.00517 67 0.07599 -0.11110 0.00781 -0.00088 -0.00695 0.00279 68 -0.09412 0.13762 -0.00967 0.00109 0.00861 -0.00346 69 0.00761 -0.00151 -0.00264 0.06763 0.07883 -0.00054 70 -0.00923 0.01257 -0.00274 0.02676 0.03453 -0.00087 71 0.01144 -0.01557 0.00340 -0.03315 -0.04277 0.00107 72 -0.02638 0.03176 0.00546 -0.41228 -0.41513 0.00172 73 0.00975 -0.00948 0.00269 -0.00027 0.00011 0.00093 74 -0.01207 0.01175 -0.00333 0.00034 -0.00014 -0.00115 75 -0.03040 0.04111 0.00389 -0.41105 -0.41636 0.00118 76 -0.00772 0.00521 -0.00168 -0.00026 0.00006 -0.00058 77 -0.02874 0.03999 0.00426 -0.41100 -0.41638 0.00131 78 0.07140 -0.11178 0.01932 -0.28130 -0.30659 0.00674 79 0.12061 -0.16618 0.00466 0.00048 -0.00252 0.00151 80 -0.14940 0.20584 -0.00577 -0.00059 0.00312 -0.00188 81 -0.01301 0.00265 0.01483 -0.28646 -0.29902 0.00524 82 -0.08062 0.10383 -0.00312 0.00130 0.00061 -0.00101 83 0.00438 -0.01975 0.01550 -0.28674 -0.29915 0.00546 84 0.00009 0.00019 -0.00061 1.09834 -1.09880 0.00022 85 0.00025 0.00044 0.00018 -1.37814 1.37877 -0.00045 86 -0.00348 -0.00593 0.00339 1.22770 -1.22856 0.00149 87 -0.02512 -0.03082 -0.00048 -0.60860 0.60269 -0.00047 88 0.05645 0.11299 0.00682 -0.82545 0.82906 0.00327 89 0.09022 0.03370 -0.05536 -0.62311 0.67749 -0.01994 90 -0.00350 -0.00466 -0.00084 0.00029 -0.00070 -0.00026 91 0.00194 0.00171 0.00043 -0.00007 0.00027 0.00013 92 -0.00240 -0.00212 -0.00054 0.00009 -0.00034 -0.00017 93 0.00573 0.00807 0.00192 -0.00075 0.00192 0.00065 94 -0.00343 -0.00255 -0.00099 0.00019 -0.00074 -0.00033 95 0.00424 0.00316 0.00123 -0.00024 0.00092 0.00041 96 0.39060 0.25347 -0.01375 0.03875 0.00728 -0.00477 97 -0.13031 -0.08141 0.01400 -0.03765 0.01333 0.00548 98 0.06789 0.06632 -0.00567 0.00091 -0.00786 -0.00221 99 -0.08409 -0.08215 0.00703 -0.00112 0.00974 0.00274 100 0.03631 0.03895 0.00057 0.00194 -0.00708 0.00043 101 -0.01516 -0.02660 -0.00035 -0.00060 0.00257 -0.00025 102 0.01877 0.03295 0.00043 0.00074 -0.00319 0.00031 103 -0.13979 -0.20546 -0.01457 -0.00441 0.01733 -0.00517 104 0.07595 0.11113 0.00780 0.00088 -0.00695 0.00279 105 -0.09408 -0.13766 -0.00967 -0.00109 0.00861 -0.00346 106 -0.00761 -0.00150 0.00264 0.06760 -0.07886 0.00054 107 -0.00923 -0.01257 -0.00274 -0.02674 0.03454 -0.00087 108 0.01144 0.01557 0.00340 0.03313 -0.04278 0.00107 109 -0.02636 -0.03176 0.00546 0.41211 -0.41530 0.00172 110 -0.00975 -0.00949 -0.00269 -0.00027 -0.00011 -0.00093 111 0.01208 0.01176 0.00334 0.00034 0.00014 0.00115 112 -0.03039 -0.04112 0.00390 0.41089 -0.41653 0.00118 113 -0.00772 -0.00522 -0.00168 0.00026 0.00006 -0.00058 114 -0.02872 -0.04000 0.00426 0.41083 -0.41654 0.00131 115 0.07139 0.11183 0.01932 0.28117 -0.30671 0.00674 116 -0.12056 -0.16623 -0.00466 0.00048 0.00252 -0.00151 117 0.14934 0.20591 0.00577 -0.00059 -0.00312 0.00188 118 -0.01300 -0.00265 0.01483 0.28634 -0.29913 0.00524 119 -0.08058 -0.10385 -0.00311 -0.00130 0.00061 -0.00101 120 0.00438 0.01975 0.01550 0.28662 -0.29927 0.00546 alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 2 1 3 4 8 7 5 6 9 10 overlap 0.966 0.966 0.985 0.985 0.900 0.900 0.897 0.898 0.971 0.971 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 13 12 14 15 16 17 18 19 21 overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.722 0.999 0.723 0.970 alpha 21 22 23 24 25 26 27 28 29 30 beta 20 22 23 26 24 25 27 28 30 29 overlap 0.999 0.998 0.962 0.967 0.967 0.999 0.998 0.991 0.967 0.994 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 0.966 0.990 1.000 0.988 0.999 0.998 0.996 0.994 0.996 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 42 43 44 45 46 47 48 51 50 overlap 0.994 0.990 0.999 0.991 0.985 0.995 0.988 0.998 0.988 0.990 alpha 51 52 53 54 55 56 57 58 59 60 beta 49 52 53 54 56 55 57 58 59 60 overlap 0.997 0.991 0.989 0.984 0.980 0.986 0.985 0.986 0.988 0.983 alpha 61 62 63 64 65 66 67 68 69 70 beta 61 62 63 65 64 66 67 68 69 70 overlap 0.999 0.992 0.994 0.991 0.998 0.995 0.998 0.998 0.976 0.959 alpha 71 72 73 74 75 76 77 78 79 80 beta 72 71 74 73 75 76 77 78 79 80 overlap 0.975 0.998 0.964 0.995 0.996 0.998 0.994 0.998 0.999 1.000 alpha 81 82 83 84 85 86 87 88 89 90 beta 81 82 83 84 86 85 87 88 89 90 overlap 0.999 1.000 0.999 0.999 0.999 1.000 1.000 1.000 0.999 0.995 alpha 91 92 93 94 95 96 97 98 99 100 beta 91 92 93 94 95 96 97 98 99 100 overlap 0.998 0.995 1.000 1.000 0.998 0.999 0.999 1.000 1.000 1.000 alpha 101 102 103 104 105 106 107 108 109 110 beta 101 102 103 104 105 106 107 109 108 110 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: -------------------------- = 3.7695 (Exact = 3.7500) center of mass -------------- x = -0.00000162 y = 0.07138578 z = -0.08842408 moments of inertia (a.u.) ------------------ 317.417846522976 -0.009240233279 0.011393685840 -0.009240233279 816.346702559820 155.141391378119 0.011393685840 155.141391378119 749.423731792476 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -24.000000 -21.000000 46.000000 1 1 0 0 -0.000017 -0.000133 -0.000552 0.000667 1 0 1 0 0.989674 15.247842 15.169940 -29.428108 1 0 0 1 -1.208354 -18.876788 -18.783550 36.451984 2 2 0 0 -30.245530 -178.910784 -163.695525 312.360779 2 1 1 0 -0.000187 -0.002934 -0.002288 0.005036 2 1 0 1 0.000227 0.003619 0.002819 -0.006212 2 0 2 0 -31.910428 -42.452010 -33.991961 44.533544 2 0 1 1 -3.189585 26.650002 25.323187 -55.162773 2 0 0 2 -30.518217 -53.931131 -44.916064 68.328977 Task times cpu: 21.9s wall: 25.7s 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-151826.movecs Output is written to : homo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 54 is plotted max element 0.182102681963760 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-151826.movecs Output is written to : lumo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 55 is plotted max element 0.152685246919750 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-151826.movecs Output is written to : homo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 51 is plotted max element 0.108127354821903 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-151826.movecs Output is written to : lumo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 52 is plotted max element 0.165987536797593 Task times cpu: 0.5s wall: 0.8s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 769 769 6073 3898 958 0 0 1860 number of processes/call 7.67e+13 3.47e+12 6.32e+13 0.00e+00 0.00e+00 bytes total: 1.23e+08 2.16e+07 5.63e+07 0.00e+00 0.00e+00 1.49e+04 bytes remote: 1.00e+08 1.15e+07 5.01e+07 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 42 53 current total bytes 0 0 maximum total bytes 315144 29363112 maximum total K-bytes 316 29364 maximum total M-bytes 1 30 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: 24.0s wall: 40.2s # MYMACHINENAME: Eric Bylaska - constance.pnl.gov :MYMACHINENAME