argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we24365.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS0 scratch_dir /home/bylaska/Projects/Work/RUNARROWS0 ######################### START NWCHEM INPUT DECK - NWJOB 95379 ######################## # # NWChemJobId: 5d542e9349db98403df6fc9b # # NWChem Input Generation (tnt_submit5) - The current time is Wed Aug 14 08:53:46 2019 # - adding tag homolumoresubmitjob:13083:homolumoresubmitjob osmiles:[Cl]:osmiles to input deck. # # - pubchem_synonyms = ['hydrochloric acid', 'hydrogen chloride', 'Muriatic acid', '7647-01-0', 'Chlorohydric acid', 'Acide chlorhydrique', 'Chlorwasserstoff', 'Spirits of salt', 'Hydrogen chloride (HCl)', 'chlorane', 'Anhydrous hydrochloric acid', 'Chlo # # - queue_number = 95379 # - mformula = Cl1 # - name = /srv/arrows/Projects/Work/homolumo-13083.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} mult{2} property{mo_coefficients} # - smiles = [Cl] # - csmiles = [Cl] # - InChI = InChI=1S/Cl # - InChIKey = ZAMOUSCENKQFHK-UHFFFAOYSA-N # - pubchem_cid = 313 # - pubchem_smiles = Cl # - pubchem_iupac = chlorane # - pubchem_synonym0 = hydrochloric acid # - 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 = 0 # - mult = 2 # - babel gen. xyz = True # - cactus gen. xyz = False # - bonds rotated = False # - machine = Shirky # - 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 # # # # # # # # # # # # # # # # # # # # # # # # # # # # . # Cl # # # # # title "swnc: cb theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 machinejob:Shirky " #vtag= homolumoresubmitjob:13083:homolumoresubmitjob osmiles:[Cl]:osmiles echo start dft-b3lyp-Cl1-95379 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym noautoz Cl 0.000000 0.000000 0.000000 end basis "ao basis" cartesian print Cl library 6-311++G(2d,2p) end dft print "final vectors" direct noio grid nodisk mult 2 xc b3lyp iterations 5001 end unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 1.750000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Alpha_Orbital vectors dft-b3lyp-Cl1-95379.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 9 gaussian output homo-alpha.cube end task dplot dplot TITLE LUMO_Alpha_Orbital vectors dft-b3lyp-Cl1-95379.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin alpha orbitals view 1 10 gaussian output lumo-alpha.cube end task dplot dplot TITLE HOMO_Beta_Orbital vectors dft-b3lyp-Cl1-95379.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 8 gaussian output homo-beta.cube end task dplot dplot TITLE LUMO_Beta_Orbital vectors dft-b3lyp-Cl1-95379.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 9 gaussian output lumo-beta.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 95379 ######################## ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file ACKNOWLEDGMENT -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = bylaska-Latitude-E6520 program = /home/bylaska/bin/nwchem date = Thu Aug 15 03:01:04 2019 compiled = Sat_Mar_10_20:25:55_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-we24365.nw prefix = dft-b3lyp-Cl1-95379. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-Cl1-95379.db status = startup nproc = 4 time left = -1s Memory information ------------------ heap = 62259200 doubles = 475.0 Mbytes stack = 62259197 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 = /home/bylaska/Projects/Work/RUNARROWS0 0 scratch = /home/bylaska/Projects/Work/RUNARROWS0 NWChem Input Module ------------------- swnc: cb theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 machinejob:Shirky -------------------------------------------------------------------------- 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 Cl 17.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- Cl 34.968850 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 XYZ format geometry ------------------- 1 geometry Cl 0.00000000 0.00000000 0.00000000 Basis "ao basis" -> "" (cartesian) ----- Cl (Chlorine) ------------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.05819000E+05 0.000738 1 S 1.58720000E+04 0.005718 1 S 3.61965000E+03 0.029495 1 S 1.03080000E+03 0.117286 1 S 3.39908000E+02 0.362949 1 S 1.24538000E+02 0.584149 2 S 1.24538000E+02 0.134177 2 S 4.95135000E+01 0.624250 2 S 2.08056000E+01 0.291756 3 S 6.58346000E+00 1.000000 4 S 2.56468000E+00 1.000000 5 S 5.59763000E-01 1.000000 6 S 1.83273000E-01 1.000000 7 P 5.89776000E+02 0.002391 7 P 1.39849000E+02 0.018504 7 P 4.51413000E+01 0.081377 7 P 1.68733000E+01 0.221552 7 P 6.74110000E+00 0.772569 8 P 6.74110000E+00 -1.572244 8 P 2.77152000E+00 0.992389 9 P 1.02387000E+00 1.000000 10 P 3.81368000E-01 1.000000 11 P 1.09437000E-01 1.000000 12 S 4.83000000E-02 1.000000 13 P 4.83000000E-02 1.000000 14 D 1.50000000E+00 1.000000 15 D 3.75000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Cl 6-311++G(2d,2p) 15 37 7s6p2d unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: cb theory=dft xc=b3lyp formula=Cl1 charge=0 mult=2 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- Cl 6-311++G(2d,2p) 15 37 7s6p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 17.000 1.750 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 0.00000000 0.00000000 0.00000000 1.750 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 128, 0 ) 0 number of -cosmo- surface points = 128 molecular surface = 38.485 angstrom**2 molecular volume = 22.449 angstrom**3 G(cav/disp) = 1.052 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 17 Alpha electrons : 9 Beta electrons : 8 Charge : 0 Spin multiplicity: 2 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 37 number of shells: 15 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. --- ---------- --------- --------- --------- Cl 1.00 88 7.0 590 Grid pruning is: on Number of quadrature shells: 88 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: -459.47804774 Non-variational initial energy ------------------------------ Total energy = -459.272479 1-e energy = -634.858312 2-e energy = 175.585834 HOMO = -0.427890 LUMO = 0.095597 Time after variat. SCF: 0.3 Time prior to 1st pass: 0.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62256552 Stack Space remaining (MW): 62.26 62258772 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -460.1574139315 -4.60D+02 4.56D-03 1.54D-01 0.5 2.88D-03 1.47D-01 d= 0,ls=0.0,diis 2 -460.1671775540 -9.76D-03 1.72D-03 2.53D-03 0.7 1.93D-03 2.53D-03 d= 0,ls=0.0,diis 3 -460.1679261447 -7.49D-04 7.25D-04 1.68D-03 0.9 6.56D-04 1.35D-03 d= 0,ls=0.0,diis 4 -460.1685420532 -6.16D-04 5.37D-05 3.54D-06 1.1 2.53D-05 1.45D-06 d= 0,ls=0.0,diis 5 -460.1685435064 -1.45D-06 5.45D-06 1.87D-08 1.3 9.11D-06 6.52D-08 d= 0,ls=0.0,diis 6 -460.1685435429 -3.65D-08 3.96D-07 9.40D-11 1.5 4.73D-07 6.95D-11 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62256008 Stack Space remaining (MW): 62.26 62258772 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -460.1710839853 -2.54D-03 3.57D-04 9.19D-05 1.8 2.77D-04 6.75D-05 d= 0,ls=0.0,diis 2 -460.1711574643 -7.35D-05 7.84D-05 4.07D-06 2.1 4.47D-05 1.12D-06 d= 0,ls=0.0,diis 3 -460.1711590806 -1.62D-06 1.78D-05 1.15D-06 2.3 3.07D-05 1.30D-06 d= 0,ls=0.0,diis 4 -460.1711597804 -7.00D-07 5.19D-06 2.90D-08 2.6 3.58D-05 4.16D-08 d= 0,ls=0.0,diis 5 -460.1711601651 -3.85D-07 4.11D-06 2.42D-08 2.9 3.25D-05 3.90D-08 d= 0,ls=0.0,diis 6 -460.1711605136 -3.48D-07 9.86D-06 2.42D-08 3.1 7.84D-05 3.92D-08 d= 0,ls=0.0,diis 7 -460.1711596759 8.38D-07 4.10D-04 2.38D-08 3.4 3.18D-03 3.87D-08 d= 0,ls=0.0,diis 8 -460.1711303580 2.93D-05 2.62D-05 3.16D-06 3.7 1.88D-04 6.89D-07 d= 0,ls=0.0,diis 9 -460.1711286148 1.74D-06 1.20D-04 4.26D-06 3.9 8.72D-04 9.16D-07 d= 0,ls=0.0,diis 10 -460.1711363757 -7.76D-06 1.54D-04 7.48D-07 4.2 1.20D-03 1.76D-07 d= 0,ls=0.0,diis 11 -460.1711273759 9.00D-06 1.61D-04 3.04D-06 4.5 1.29D-03 6.56D-07 d= 0,ls=0.0,diis 12 -460.1711217234 5.65D-06 7.94D-05 2.96D-06 4.7 6.35D-04 6.37D-07 d= 0,ls=0.0,diis 13 -460.1711198926 1.83D-06 1.11D-05 3.16D-06 5.0 8.79D-05 6.77D-07 d= 0,ls=0.0,diis 14 -460.1711196107 2.82D-07 3.50D-06 3.34D-06 5.3 1.20D-05 7.16D-07 d= 0,ls=0.0,diis 15 -460.1711198147 -2.04D-07 8.10D-05 3.02D-06 5.6 2.51D-04 6.47D-07 d= 0,ls=0.0,diis 16 -460.1711221487 -2.33D-06 1.44D-05 1.78D-07 5.8 7.72D-05 4.31D-08 d= 0,ls=0.0,diis 17 -460.1711220048 1.44D-07 1.09D-05 1.42D-08 6.1 8.64D-05 8.10D-09 d= 0,ls=0.0,diis 18 -460.1711217879 2.17D-07 2.84D-05 3.94D-09 6.4 1.13D-04 5.76D-09 d= 0,ls=0.0,diis 19 -460.1711211065 6.81D-07 3.37D-05 5.35D-07 6.6 2.34D-04 1.19D-07 d= 0,ls=0.0,diis 20 -460.1711218446 -7.38D-07 6.29D-05 9.04D-07 6.9 4.54D-04 1.97D-07 d= 0,ls=0.0,diis 21 -460.1711202334 1.61D-06 3.42D-05 4.99D-07 7.2 1.72D-04 1.12D-07 d= 0,ls=0.0,diis 22 -460.1711201528 8.05D-08 1.27D-04 1.09D-08 7.4 8.96D-04 7.37D-09 d= 0,ls=0.0,diis 23 -460.1711235946 -3.44D-06 2.79D-04 6.62D-08 7.7 1.96D-03 1.77D-08 d= 0,ls=0.0,diis 24 -460.1711288634 -5.27D-06 1.82D-04 1.38D-06 8.0 1.24D-03 2.97D-07 d= 0,ls=0.0,diis 25 -460.1711273180 1.55D-06 2.12D-05 6.21D-06 8.2 1.41D-04 1.34D-06 d= 0,ls=0.0,diis 26 -460.1711270066 3.11D-07 8.76D-05 7.12D-06 8.5 5.87D-04 1.54D-06 d= 0,ls=0.0,diis 27 -460.1711247861 2.22D-06 2.36D-05 1.15D-05 8.8 1.14D-04 2.48D-06 d= 0,ls=0.0,diis 28 -460.1711260389 -1.25D-06 7.23D-05 8.98D-06 9.1 4.84D-04 1.95D-06 d= 0,ls=0.0,diis 29 -460.1711270716 -1.03D-06 8.82D-05 6.80D-06 9.3 5.58D-04 1.46D-06 d= 0,ls=0.0,diis 30 -460.1711241341 2.94D-06 1.51D-05 1.28D-05 9.6 2.94D-05 2.75D-06 d= 0,ls=0.0,diis 31 -460.1711257696 -1.64D-06 9.33D-05 9.63D-06 9.9 2.93D-04 2.07D-06 d= 0,ls=0.0,diis 32 -460.1711306751 -4.91D-06 1.70D-05 1.30D-07 10.1 9.88D-05 2.73D-08 d= 0,ls=0.0,diis 33 -460.1711307441 -6.90D-08 3.33D-06 3.33D-09 10.4 1.94D-05 7.38D-10 d= 0,ls=0.0,diis 34 -460.1711307458 -1.66D-09 1.17D-07 5.77D-12 10.7 5.83D-07 1.26D-12 Total DFT energy = -460.171130745751 One electron energy = -634.866792927908 Coulomb energy = 202.886001226126 Exchange-Corr. energy = -28.193001398992 Nuclear repulsion energy = 0.000000000000 COSMO energy = 0.002662355023 Numeric. integr. density = 17.000000001099 Total iterative time = 10.4s COSMO solvation results ----------------------- gas phase energy = -460.168543542881 sol phase energy = -460.171130745751 (electrostatic) solvation energy = 0.002587202870 ( 1.62 kcal/mol) DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.016083D+02 MO Center= -1.7D-16, 1.9D-16, -5.5D-16, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.653941 1 Cl s 1 0.411619 1 Cl s Vector 2 Occ=1.000000D+00 E=-9.518408D+00 MO Center= -1.9D-13, 2.3D-13, -6.4D-13, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.612292 1 Cl s 3 0.501418 1 Cl s 2 -0.327395 1 Cl s 1 -0.121807 1 Cl s Vector 3 Occ=1.000000D+00 E=-7.293812D+00 MO Center= 3.8D-13, 1.6D-14, 3.4D-13, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.872076 1 Cl px 9 0.872354 1 Cl pz 10 0.235808 1 Cl px 12 0.235883 1 Cl pz 13 0.037488 1 Cl px 15 0.037500 1 Cl pz Vector 4 Occ=1.000000D+00 E=-7.270582D+00 MO Center= -1.3D-14, -2.0D-13, -4.5D-14, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.234125 1 Cl py 11 0.333559 1 Cl py 14 0.051733 1 Cl py Vector 5 Occ=1.000000D+00 E=-7.270559D+00 MO Center= -2.3D-13, 1.6D-14, 1.7D-13, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.872799 1 Cl px 9 -0.872520 1 Cl pz 10 0.235899 1 Cl px 12 -0.235824 1 Cl pz 13 0.036585 1 Cl px 15 -0.036573 1 Cl pz Vector 6 Occ=1.000000D+00 E=-8.519640D-01 MO Center= -4.5D-12, 3.6D-12, -1.2D-11, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.748633 1 Cl s 4 -0.419881 1 Cl s 6 0.343242 1 Cl s 3 -0.229151 1 Cl s 2 0.112243 1 Cl s 32 0.063640 1 Cl dxx 37 0.063651 1 Cl dzz 35 0.046669 1 Cl dyy 1 0.039145 1 Cl s 34 0.034436 1 Cl dxz Vector 7 Occ=1.000000D+00 E=-4.091322D-01 MO Center= 7.5D-12, 1.1D-12, 5.3D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.429992 1 Cl px 18 0.430128 1 Cl pz 7 -0.259748 1 Cl px 9 -0.259830 1 Cl pz 19 0.225149 1 Cl px 21 0.225220 1 Cl pz 13 0.196756 1 Cl px 15 0.196818 1 Cl pz 10 -0.064232 1 Cl px 12 -0.064252 1 Cl pz Vector 8 Occ=1.000000D+00 E=-3.613657D-01 MO Center= -1.2D-12, -2.5D-12, -3.6D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.580614 1 Cl py 8 -0.356800 1 Cl py 20 0.356355 1 Cl py 14 0.271045 1 Cl py 11 -0.087715 1 Cl py 24 -0.028798 1 Cl py Vector 9 Occ=1.000000D+00 E=-3.610590D-01 MO Center= -4.8D-12, 1.2D-12, 1.6D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.410776 1 Cl px 18 -0.410647 1 Cl pz 7 -0.252410 1 Cl px 9 0.252330 1 Cl pz 19 0.251713 1 Cl px 21 -0.251634 1 Cl pz 13 0.191774 1 Cl px 15 -0.191713 1 Cl pz 10 -0.062053 1 Cl px 12 0.062034 1 Cl pz Vector 10 Occ=0.000000D+00 E= 1.986544D-02 MO Center= -3.9D-12, 6.1D-12, -1.7D-11, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.811064 1 Cl s 22 -1.560407 1 Cl s 35 -0.295839 1 Cl dyy 32 -0.288711 1 Cl dxx 37 -0.288706 1 Cl dzz 4 -0.170125 1 Cl s 5 -0.107786 1 Cl s 3 -0.068520 1 Cl s 29 -0.036897 1 Cl dyy 2 0.032274 1 Cl s Vector 11 Occ=0.000000D+00 E= 6.810027D-02 MO Center= -1.2D-14, -6.3D-12, -3.7D-14, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.419048 1 Cl py 20 -0.614101 1 Cl py 17 -0.129651 1 Cl py 8 0.114453 1 Cl py 14 -0.114247 1 Cl py 11 0.030166 1 Cl py Vector 12 Occ=0.000000D+00 E= 6.837462D-02 MO Center= -6.6D-12, 1.2D-14, 6.6D-12, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.003770 1 Cl px 25 -1.003691 1 Cl pz 19 -0.434755 1 Cl px 21 0.434717 1 Cl pz 16 -0.091315 1 Cl px 18 0.091306 1 Cl pz 7 0.080861 1 Cl px 9 -0.080854 1 Cl pz 13 -0.080782 1 Cl px 15 0.080775 1 Cl pz Vector 13 Occ=0.000000D+00 E= 6.922623D-02 MO Center= 1.1D-11, -1.1D-14, 1.1D-11, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.992189 1 Cl px 25 0.992263 1 Cl pz 19 -0.410213 1 Cl px 21 -0.410240 1 Cl pz 16 -0.086191 1 Cl px 18 -0.086196 1 Cl pz 13 -0.079200 1 Cl px 15 -0.079206 1 Cl pz 7 0.077261 1 Cl px 9 0.077266 1 Cl pz Vector 14 Occ=0.000000D+00 E= 3.883855D-01 MO Center= 2.0D-12, -2.5D-12, 6.7D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.303508 1 Cl dxz 6 -0.958917 1 Cl s 32 0.442620 1 Cl dxx 37 0.443028 1 Cl dzz 5 0.345471 1 Cl s 28 0.337863 1 Cl dxz 35 -0.213703 1 Cl dyy 22 0.179889 1 Cl s 29 -0.096922 1 Cl dyy 26 0.073074 1 Cl dxx Vector 15 Occ=0.000000D+00 E= 3.981244D-01 MO Center= 7.5D-12, -4.6D-12, 7.5D-12, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.073872 1 Cl dxy 36 1.074211 1 Cl dyz 27 0.275144 1 Cl dxy 30 0.275231 1 Cl dyz Vector 16 Occ=0.000000D+00 E= 3.984411D-01 MO Center= 3.0D-12, 6.1D-15, 1.2D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.759400 1 Cl dxx 37 -0.759415 1 Cl dzz 26 0.194673 1 Cl dxx 31 -0.194674 1 Cl dzz Vector 17 Occ=0.000000D+00 E= 4.282370D-01 MO Center= -2.9D-10, 3.3D-12, -2.9D-10, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.583209 1 Cl px 21 1.583699 1 Cl pz 23 -0.938308 1 Cl px 25 -0.938598 1 Cl pz 16 -0.719668 1 Cl px 18 -0.719890 1 Cl pz 7 0.153576 1 Cl px 9 0.153624 1 Cl pz 13 -0.081086 1 Cl px 15 -0.081111 1 Cl pz Vector 18 Occ=0.000000D+00 E= 4.301888D-01 MO Center= -8.2D-12, -1.8D-11, 1.1D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.771480 1 Cl dxz 35 0.670390 1 Cl dyy 32 -0.467158 1 Cl dxx 37 -0.466914 1 Cl dzz 6 0.369805 1 Cl s 28 0.192038 1 Cl dxz 29 0.181816 1 Cl dyy 5 -0.145794 1 Cl s 26 -0.102261 1 Cl dxx 31 -0.102200 1 Cl dzz Vector 19 Occ=0.000000D+00 E= 4.303607D-01 MO Center= -1.4D-11, -1.4D-11, 1.4D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.078111 1 Cl dxy 36 -1.077771 1 Cl dyz 27 0.269111 1 Cl dxy 30 -0.269026 1 Cl dyz Vector 20 Occ=0.000000D+00 E= 4.335907D-01 MO Center= 4.6D-10, 2.1D-10, 1.1D-10, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.898765 1 Cl s 5 -3.496578 1 Cl s 35 -2.196164 1 Cl dyy 32 -2.078374 1 Cl dxx 37 -2.078335 1 Cl dzz 22 -1.560438 1 Cl s 29 -0.198178 1 Cl dyy 26 -0.175272 1 Cl dxx 31 -0.175266 1 Cl dzz 3 0.123085 1 Cl s Vector 21 Occ=0.000000D+00 E= 4.385734D-01 MO Center= 8.1D-12, -1.9D-10, -1.9D-11, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 2.232879 1 Cl py 24 -1.313303 1 Cl py 17 -1.049650 1 Cl py 8 0.220372 1 Cl py 14 -0.107873 1 Cl py 11 0.041808 1 Cl py Vector 22 Occ=0.000000D+00 E= 4.390565D-01 MO Center= -1.7D-10, 1.3D-11, 1.6D-10, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.579011 1 Cl px 21 -1.578521 1 Cl pz 23 -0.928450 1 Cl px 25 0.928162 1 Cl pz 16 -0.742178 1 Cl px 18 0.741948 1 Cl pz 7 0.155837 1 Cl px 9 -0.155788 1 Cl pz 13 -0.076335 1 Cl px 15 0.076311 1 Cl pz Vector 23 Occ=0.000000D+00 E= 1.579953D+00 MO Center= -3.2D-12, 3.1D-12, -9.3D-12, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.420188 1 Cl s 32 -3.860007 1 Cl dxx 35 -3.844922 1 Cl dyy 37 -3.860016 1 Cl dzz 4 -1.505866 1 Cl s 22 -0.923092 1 Cl s 29 -0.766020 1 Cl dyy 26 -0.738566 1 Cl dxx 31 -0.738549 1 Cl dzz 3 -0.210094 1 Cl s Vector 24 Occ=0.000000D+00 E= 2.164386D+00 MO Center= -2.6D-12, 5.9D-12, -1.4D-11, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -1.491307 1 Cl px 18 -1.491779 1 Cl pz 13 1.389721 1 Cl px 15 1.390161 1 Cl pz 19 0.871330 1 Cl px 21 0.871606 1 Cl pz 7 -0.546645 1 Cl px 9 -0.546818 1 Cl pz 23 -0.386361 1 Cl px 25 -0.386483 1 Cl pz Vector 25 Occ=0.000000D+00 E= 2.202348D+00 MO Center= -1.1D-11, 8.8D-12, -2.4D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -2.101518 1 Cl py 14 1.967103 1 Cl py 20 1.217541 1 Cl py 8 -0.774782 1 Cl py 24 -0.539580 1 Cl py 11 -0.255064 1 Cl py Vector 26 Occ=0.000000D+00 E= 2.202599D+00 MO Center= -8.7D-12, 6.6D-12, -2.6D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -1.486285 1 Cl px 18 1.485815 1 Cl pz 13 1.391152 1 Cl px 15 -1.390712 1 Cl pz 19 0.861120 1 Cl px 21 -0.860848 1 Cl pz 7 -0.547911 1 Cl px 9 0.547738 1 Cl pz 23 -0.381610 1 Cl px 25 0.381489 1 Cl pz Vector 27 Occ=0.000000D+00 E= 2.262837D+00 MO Center= 9.4D-12, -4.9D-12, 1.9D-11, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.650196 1 Cl dxz 34 -1.057156 1 Cl dxz 29 -0.508528 1 Cl dyy 35 0.485699 1 Cl dyy 6 -0.326636 1 Cl s 26 0.319516 1 Cl dxx 31 0.320036 1 Cl dzz 5 -0.080527 1 Cl s 4 0.071765 1 Cl s 37 -0.045031 1 Cl dzz Vector 28 Occ=0.000000D+00 E= 2.272629D+00 MO Center= 1.8D-11, -6.0D-12, 1.8D-11, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.349719 1 Cl dxy 30 1.350147 1 Cl dyz 33 -0.862697 1 Cl dxy 36 -0.862971 1 Cl dyz Vector 29 Occ=0.000000D+00 E= 2.272817D+00 MO Center= 1.2D-11, 1.4D-14, 2.4D-11, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.954529 1 Cl dxx 31 -0.954530 1 Cl dzz 32 -0.610184 1 Cl dxx 37 0.610184 1 Cl dzz Vector 30 Occ=0.000000D+00 E= 2.305242D+00 MO Center= -6.7D-12, -6.8D-12, 6.7D-12, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.958177 1 Cl dxz 29 0.954599 1 Cl dyy 34 -0.608422 1 Cl dxz 35 -0.605597 1 Cl dyy 26 -0.477323 1 Cl dxx 31 -0.477019 1 Cl dzz 32 0.303533 1 Cl dxx 37 0.303340 1 Cl dzz Vector 31 Occ=0.000000D+00 E= 2.305335D+00 MO Center= -6.7D-12, -6.8D-12, 6.7D-12, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.351381 1 Cl dxy 30 -1.350952 1 Cl dyz 33 -0.858095 1 Cl dxy 36 0.857823 1 Cl dyz Vector 32 Occ=0.000000D+00 E= 4.332334D+00 MO Center= -6.9D-14, 8.5D-14, -2.4D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.696085 1 Cl s 6 7.161423 1 Cl s 4 -3.530928 1 Cl s 32 -3.341109 1 Cl dxx 35 -3.336750 1 Cl dyy 37 -3.341112 1 Cl dzz 26 -3.094466 1 Cl dxx 29 -3.099122 1 Cl dyy 31 -3.094463 1 Cl dzz 22 -0.514086 1 Cl s Vector 33 Occ=0.000000D+00 E= 1.417323D+01 MO Center= -1.0D-14, 1.4D-14, -3.7D-14, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.107400 1 Cl s 3 -3.138165 1 Cl s 6 3.097257 1 Cl s 26 -2.482907 1 Cl dxx 29 -2.483586 1 Cl dyy 31 -2.482907 1 Cl dzz 32 -1.520618 1 Cl dxx 35 -1.520321 1 Cl dyy 37 -1.520618 1 Cl dzz 4 1.489238 1 Cl s Vector 34 Occ=0.000000D+00 E= 2.567014D+01 MO Center= 8.5D-14, 1.5D-15, 8.2D-14, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.428674 1 Cl px 12 2.429447 1 Cl pz 7 2.403503 1 Cl px 9 2.404268 1 Cl pz 13 -1.699863 1 Cl px 15 -1.700404 1 Cl pz 16 0.873584 1 Cl px 18 0.873862 1 Cl pz 19 -0.405039 1 Cl px 21 -0.405168 1 Cl pz Vector 35 Occ=0.000000D+00 E= 2.570698D+01 MO Center= -8.1D-16, -4.6D-14, -3.3D-15, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.435243 1 Cl py 8 3.399775 1 Cl py 14 -2.404250 1 Cl py 17 1.234926 1 Cl py 20 -0.572285 1 Cl py 24 0.253400 1 Cl py Vector 36 Occ=0.000000D+00 E= 2.570708D+01 MO Center= -5.1D-14, 1.5D-15, 4.7D-14, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.429471 1 Cl px 12 -2.428698 1 Cl pz 7 2.404388 1 Cl px 9 -2.403623 1 Cl pz 13 -1.700337 1 Cl px 15 1.699796 1 Cl pz 16 0.873369 1 Cl px 18 -0.873091 1 Cl pz 19 -0.404734 1 Cl px 21 0.404605 1 Cl pz Vector 37 Occ=0.000000D+00 E= 2.209556D+02 MO Center= 3.1D-16, -4.5D-16, 1.3D-15, r^2= 2.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.977864 1 Cl s 3 -1.760413 1 Cl s 1 -1.555039 1 Cl s 5 1.147978 1 Cl s 4 0.809107 1 Cl s 6 0.696825 1 Cl s 26 -0.590061 1 Cl dxx 29 -0.590065 1 Cl dyy 31 -0.590061 1 Cl dzz 32 -0.339047 1 Cl dxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.016014D+02 MO Center= -1.6D-16, 1.9D-16, -5.4D-16, r^2= 3.1D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.653938 1 Cl s 1 0.411649 1 Cl s Vector 2 Occ=1.000000D+00 E=-9.511718D+00 MO Center= -1.7D-13, 2.3D-13, -6.2D-13, r^2= 6.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.613296 1 Cl s 3 0.500662 1 Cl s 2 -0.327307 1 Cl s 1 -0.121784 1 Cl s Vector 3 Occ=1.000000D+00 E=-7.271432D+00 MO Center= 3.6D-13, 1.7D-14, 3.3D-13, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.872110 1 Cl px 9 0.872387 1 Cl pz 10 0.235868 1 Cl px 12 0.235943 1 Cl pz 13 0.037785 1 Cl px 15 0.037797 1 Cl pz Vector 4 Occ=1.000000D+00 E=-7.266578D+00 MO Center= -1.1D-14, -2.0D-13, -4.4D-14, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.234247 1 Cl py 11 0.333655 1 Cl py 14 0.051709 1 Cl py Vector 5 Occ=1.000000D+00 E=-7.266555D+00 MO Center= -2.2D-13, 1.6D-14, 1.7D-13, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.872884 1 Cl px 9 -0.872607 1 Cl pz 10 0.235967 1 Cl px 12 -0.235892 1 Cl pz 13 0.036567 1 Cl px 15 -0.036556 1 Cl pz Vector 6 Occ=1.000000D+00 E=-7.982327D-01 MO Center= 2.2D-13, 4.4D-12, -8.5D-12, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.719254 1 Cl s 4 -0.410671 1 Cl s 6 0.366656 1 Cl s 3 -0.230276 1 Cl s 2 0.112025 1 Cl s 35 0.060943 1 Cl dyy 32 0.051079 1 Cl dxx 37 0.051073 1 Cl dzz 1 0.039010 1 Cl s 22 0.026852 1 Cl s Vector 7 Occ=1.000000D+00 E=-3.452484D-01 MO Center= -6.9D-13, -3.4D-12, -3.3D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.570942 1 Cl py 20 0.367980 1 Cl py 8 -0.353412 1 Cl py 14 0.269154 1 Cl py 11 -0.086527 1 Cl py 24 -0.025595 1 Cl py Vector 8 Occ=1.000000D+00 E=-3.449363D-01 MO Center= -5.3D-12, 1.3D-12, 1.4D-12, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.403947 1 Cl px 18 -0.403817 1 Cl pz 19 0.259926 1 Cl px 21 -0.259842 1 Cl pz 7 -0.250017 1 Cl px 9 0.249937 1 Cl pz 13 0.190438 1 Cl px 15 -0.190377 1 Cl pz 10 -0.061213 1 Cl px 12 0.061193 1 Cl pz Vector 9 Occ=0.000000D+00 E=-2.467308D-01 MO Center= 3.9D-12, 1.9D-12, 3.1D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.391817 1 Cl px 18 0.391944 1 Cl pz 19 0.273155 1 Cl px 21 0.273243 1 Cl pz 7 -0.242394 1 Cl px 9 -0.242472 1 Cl pz 13 0.181312 1 Cl px 15 0.181370 1 Cl pz 10 -0.058909 1 Cl px 12 -0.058928 1 Cl pz Vector 10 Occ=0.000000D+00 E= 2.263780D-02 MO Center= -8.6D-13, 8.7D-12, -1.8D-11, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.897948 1 Cl s 22 -1.577338 1 Cl s 35 -0.308525 1 Cl dyy 32 -0.306181 1 Cl dxx 37 -0.306180 1 Cl dzz 4 -0.167880 1 Cl s 5 -0.147028 1 Cl s 3 -0.068950 1 Cl s 26 -0.033845 1 Cl dxx 31 -0.033845 1 Cl dzz Vector 11 Occ=0.000000D+00 E= 6.888956D-02 MO Center= -8.0D-15, -8.9D-12, -4.7D-14, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.424717 1 Cl py 20 -0.626622 1 Cl py 17 -0.131426 1 Cl py 8 0.116342 1 Cl py 14 -0.115474 1 Cl py 11 0.030507 1 Cl py Vector 12 Occ=0.000000D+00 E= 6.913680D-02 MO Center= -8.8D-12, 2.0D-14, 8.7D-12, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.007950 1 Cl px 25 -1.007600 1 Cl pz 19 -0.443727 1 Cl px 21 0.443572 1 Cl pz 16 -0.092546 1 Cl px 18 0.092514 1 Cl pz 7 0.082203 1 Cl px 9 -0.082174 1 Cl pz 13 -0.081662 1 Cl px 15 0.081633 1 Cl pz Vector 13 Occ=0.000000D+00 E= 7.517396D-02 MO Center= 9.2D-12, 5.8D-14, 9.1D-12, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.024504 1 Cl px 25 1.024859 1 Cl pz 19 -0.479884 1 Cl px 21 -0.480050 1 Cl pz 16 -0.091265 1 Cl px 18 -0.091296 1 Cl pz 7 0.086417 1 Cl px 9 0.086447 1 Cl pz 13 -0.085119 1 Cl px 15 -0.085148 1 Cl pz Vector 14 Occ=0.000000D+00 E= 4.371342D-01 MO Center= -1.4D-11, -2.6D-11, 1.4D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.749706 1 Cl dxz 35 0.688939 1 Cl dyy 32 -0.460573 1 Cl dxx 37 -0.460324 1 Cl dzz 6 0.323354 1 Cl s 28 0.186530 1 Cl dxz 29 0.183705 1 Cl dyy 5 -0.126723 1 Cl s 26 -0.101975 1 Cl dxx 31 -0.101914 1 Cl dzz Vector 15 Occ=0.000000D+00 E= 4.373072D-01 MO Center= -2.1D-11, -2.0D-11, 2.1D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.078671 1 Cl dxy 36 -1.078310 1 Cl dyz 27 0.268246 1 Cl dxy 30 -0.268157 1 Cl dyz Vector 16 Occ=0.000000D+00 E= 4.417094D-01 MO Center= 4.5D-10, 8.5D-10, -6.9D-10, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 8.922185 1 Cl s 5 -3.483972 1 Cl s 32 -2.153347 1 Cl dxx 37 -2.153439 1 Cl dzz 35 -2.102879 1 Cl dyy 22 -1.544419 1 Cl s 34 -0.213326 1 Cl dxz 26 -0.190943 1 Cl dxx 31 -0.190965 1 Cl dzz 29 -0.180027 1 Cl dyy Vector 17 Occ=0.000000D+00 E= 4.429116D-01 MO Center= 6.2D-11, -8.2D-10, 2.2D-11, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 2.229466 1 Cl py 24 -1.307902 1 Cl py 17 -1.058279 1 Cl py 8 0.221822 1 Cl py 14 -0.106926 1 Cl py 11 0.041707 1 Cl py Vector 18 Occ=0.000000D+00 E= 4.433799D-01 MO Center= -5.1D-10, 1.9D-11, 6.0D-10, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.576609 1 Cl px 21 -1.576069 1 Cl pz 23 -0.924605 1 Cl px 25 0.924289 1 Cl pz 16 -0.748299 1 Cl px 18 0.748042 1 Cl pz 7 0.156865 1 Cl px 9 -0.156811 1 Cl pz 13 -0.075665 1 Cl px 15 0.075639 1 Cl pz Vector 19 Occ=0.000000D+00 E= 4.472690D-01 MO Center= -4.0D-11, -1.6D-11, -4.0D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.078469 1 Cl dxy 36 1.078830 1 Cl dyz 27 0.267906 1 Cl dxy 30 0.267996 1 Cl dyz Vector 20 Occ=0.000000D+00 E= 4.475892D-01 MO Center= -5.8D-11, -3.4D-14, -2.6D-11, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.762695 1 Cl dxx 37 -0.762636 1 Cl dzz 26 0.189560 1 Cl dxx 31 -0.189555 1 Cl dzz Vector 21 Occ=0.000000D+00 E= 4.562319D-01 MO Center= 5.3D-10, 1.4D-11, 5.0D-10, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.564366 1 Cl px 21 1.564902 1 Cl pz 23 -0.906312 1 Cl px 25 -0.906623 1 Cl pz 16 -0.760576 1 Cl px 18 -0.760837 1 Cl pz 7 0.161875 1 Cl px 9 0.161931 1 Cl pz 13 -0.077559 1 Cl px 15 -0.077586 1 Cl pz Vector 22 Occ=0.000000D+00 E= 4.574411D-01 MO Center= -4.0D-10, -3.9D-12, -3.9D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.310885 1 Cl dxz 6 1.261668 1 Cl s 35 -0.733331 1 Cl dyy 5 -0.481345 1 Cl s 28 0.326328 1 Cl dxz 22 -0.213503 1 Cl s 29 -0.133598 1 Cl dyy 32 -0.084561 1 Cl dxx 37 -0.084129 1 Cl dzz 26 0.027875 1 Cl dxx Vector 23 Occ=0.000000D+00 E= 1.597323D+00 MO Center= -1.9D-12, 3.4D-12, -8.6D-12, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 10.374204 1 Cl s 32 -3.848475 1 Cl dxx 35 -3.847985 1 Cl dyy 37 -3.848475 1 Cl dzz 4 -1.514254 1 Cl s 22 -0.915988 1 Cl s 26 -0.755141 1 Cl dxx 29 -0.754823 1 Cl dyy 31 -0.755142 1 Cl dzz 3 -0.212613 1 Cl s Vector 24 Occ=0.000000D+00 E= 2.211621D+00 MO Center= -4.9D-12, 6.6D-12, -1.9D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -2.099746 1 Cl py 14 1.967004 1 Cl py 20 1.213990 1 Cl py 8 -0.774801 1 Cl py 24 -0.537937 1 Cl py 11 -0.254774 1 Cl py Vector 25 Occ=0.000000D+00 E= 2.211870D+00 MO Center= -5.4D-12, 7.2D-12, -1.9D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -1.485055 1 Cl px 18 1.484536 1 Cl pz 13 1.391106 1 Cl px 15 -1.390619 1 Cl pz 19 0.858617 1 Cl px 21 -0.858317 1 Cl pz 7 -0.547933 1 Cl px 9 0.547742 1 Cl pz 23 -0.380448 1 Cl px 25 0.380315 1 Cl pz Vector 26 Occ=0.000000D+00 E= 2.217039D+00 MO Center= -4.6D-12, 8.2D-12, -2.1D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -1.481262 1 Cl px 18 -1.481780 1 Cl pz 13 1.390795 1 Cl px 15 1.391281 1 Cl pz 19 0.855979 1 Cl px 21 0.856278 1 Cl pz 7 -0.548839 1 Cl px 9 -0.549031 1 Cl pz 23 -0.378795 1 Cl px 25 -0.378928 1 Cl pz Vector 27 Occ=0.000000D+00 E= 2.306363D+00 MO Center= 1.2D-11, -8.4D-12, 1.2D-11, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.351191 1 Cl dxy 30 1.351585 1 Cl dyz 33 -0.856942 1 Cl dxy 36 -0.857192 1 Cl dyz Vector 28 Occ=0.000000D+00 E= 2.306550D+00 MO Center= 4.0D-12, 1.0D-14, 2.1D-11, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.955572 1 Cl dxx 31 -0.955546 1 Cl dzz 32 -0.606116 1 Cl dxx 37 0.606100 1 Cl dzz Vector 29 Occ=0.000000D+00 E= 2.308377D+00 MO Center= 1.6D-11, -3.0D-12, 1.9D-11, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.582815 1 Cl dxz 34 -1.004075 1 Cl dxz 29 -0.612674 1 Cl dyy 35 0.401888 1 Cl dyy 26 0.314529 1 Cl dxx 31 0.315079 1 Cl dzz 32 -0.186243 1 Cl dxx 37 -0.186592 1 Cl dzz 6 -0.026166 1 Cl s Vector 30 Occ=0.000000D+00 E= 2.309322D+00 MO Center= -7.8D-12, -6.7D-12, 7.9D-12, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.070950 1 Cl dxz 29 0.914275 1 Cl dyy 34 -0.679378 1 Cl dxz 35 -0.578748 1 Cl dyy 26 -0.456663 1 Cl dxx 31 -0.456345 1 Cl dzz 32 0.290859 1 Cl dxx 37 0.290657 1 Cl dzz Vector 31 Occ=0.000000D+00 E= 2.309410D+00 MO Center= -7.3D-12, -7.4D-12, 7.3D-12, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.351536 1 Cl dxy 30 -1.351142 1 Cl dyz 33 -0.857392 1 Cl dxy 36 0.857142 1 Cl dyz Vector 32 Occ=0.000000D+00 E= 4.354023D+00 MO Center= -5.7D-14, 8.5D-14, -2.3D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.695714 1 Cl s 6 7.138402 1 Cl s 4 -3.529466 1 Cl s 32 -3.331104 1 Cl dxx 35 -3.330277 1 Cl dyy 37 -3.331105 1 Cl dzz 26 -3.092658 1 Cl dxx 29 -3.094646 1 Cl dyy 31 -3.092657 1 Cl dzz 22 -0.512198 1 Cl s Vector 33 Occ=0.000000D+00 E= 1.419047D+01 MO Center= -8.9D-15, 1.4D-14, -3.6D-14, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.109661 1 Cl s 3 -3.137724 1 Cl s 6 3.096457 1 Cl s 26 -2.484440 1 Cl dxx 29 -2.483854 1 Cl dyy 31 -2.484440 1 Cl dzz 32 -1.520316 1 Cl dxx 35 -1.520415 1 Cl dyy 37 -1.520315 1 Cl dzz 4 1.488563 1 Cl s Vector 34 Occ=0.000000D+00 E= 2.570220D+01 MO Center= 7.5D-14, 1.3D-15, 7.2D-14, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.428798 1 Cl px 12 2.429561 1 Cl pz 7 2.403950 1 Cl px 9 2.404705 1 Cl pz 13 -1.700558 1 Cl px 15 -1.701092 1 Cl pz 16 0.873402 1 Cl px 18 0.873677 1 Cl pz 19 -0.404715 1 Cl px 21 -0.404842 1 Cl pz Vector 35 Occ=0.000000D+00 E= 2.571286D+01 MO Center= -1.1D-15, -4.7D-14, -3.4D-15, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 3.435283 1 Cl py 8 3.399922 1 Cl py 14 -2.404527 1 Cl py 17 1.234898 1 Cl py 20 -0.572205 1 Cl py 24 0.253364 1 Cl py Vector 36 Occ=0.000000D+00 E= 2.571297D+01 MO Center= -4.9D-14, 1.2D-15, 4.4D-14, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.429494 1 Cl px 12 -2.428732 1 Cl pz 7 2.404487 1 Cl px 9 -2.403732 1 Cl pz 13 -1.700529 1 Cl px 15 1.699996 1 Cl pz 16 0.873347 1 Cl px 18 -0.873073 1 Cl pz 19 -0.404676 1 Cl px 21 0.404549 1 Cl pz Vector 37 Occ=0.000000D+00 E= 2.209619D+02 MO Center= 3.4D-16, -5.0D-16, 1.3D-15, r^2= 2.6D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.977873 1 Cl s 3 -1.760425 1 Cl s 1 -1.555034 1 Cl s 5 1.148021 1 Cl s 4 0.809118 1 Cl s 6 0.696822 1 Cl s 26 -0.590088 1 Cl dxx 29 -0.590081 1 Cl dyy 31 -0.590088 1 Cl dzz 32 -0.339047 1 Cl dxx Final MO vectors ---------------- global array: alpha evecs[1:37,1:37], handle: -995 1 2 3 4 5 6 ----------- ----------- ----------- ----------- ----------- ----------- 1 0.41162 -0.12181 -0.00000 0.00000 0.00000 0.03915 2 0.65394 -0.32740 -0.00000 0.00000 0.00000 0.11224 3 0.01583 0.50142 0.00000 -0.00000 -0.00000 -0.22915 4 -0.00333 0.61229 0.00000 -0.00000 -0.00000 -0.41988 5 -0.00334 0.02219 0.00000 -0.00000 -0.00000 0.74863 6 -0.00202 0.01323 0.00000 0.00000 0.00000 0.34324 7 -0.00000 -0.00000 0.87208 -0.00046 0.87280 0.00000 8 0.00000 0.00000 0.00070 1.23413 -0.00005 -0.00000 9 -0.00000 -0.00000 0.87235 -0.00053 -0.87252 0.00000 10 -0.00000 -0.00000 0.23581 -0.00012 0.23590 0.00000 11 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------------------- 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-Cl1-95379.movecs Output is written to : homo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 9 is plotted max element 0.27572803558593223 Task times cpu: 1.6s wall: 1.6s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-Cl1-95379.movecs Output is written to : lumo-alpha.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 10 is plotted max element 0.97590152586134926 Task times cpu: 1.6s wall: 1.6s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-Cl1-95379.movecs Output is written to : homo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 8 is plotted max element 0.27365613579868076 Task times cpu: 1.6s wall: 1.6s NWChem Input Module ------------------- Limits (a.u.) specified for the density plot: --------------------------------------------- From To # of spacings X -28.34590 28.34590 96 Y -28.34590 28.34590 96 Z -28.34590 28.34590 96 Total number of grid points = 912673 1-st set of MOs : dft-b3lyp-Cl1-95379.movecs Output is written to : lumo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 9 is plotted max element 0.26549429368302868 Task times cpu: 1.6s wall: 1.6s 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: 1305 1305 1.36e+04 2506 1918 0 0 8062 number of processes/call 1.06e+00 1.20e+00 1.29e+00 0.00e+00 0.00e+00 bytes total: 4.37e+07 1.40e+07 2.10e+07 0.00e+00 0.00e+00 6.45e+04 bytes remote: 1.41e+06 7.01e+05 1.35e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 711888 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 24 51 current total bytes 0 0 maximum total bytes 80104 29278024 maximum total K-bytes 81 29279 maximum total M-bytes 1 30 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS ------- E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 16.9s wall: 17.1s # MYMACHINENAME: Eric Bylaska - we24365 :MYMACHINENAME