nwout file for Id=50521 bylaska@archive.emsl.pnl.gov:chemdb2/70/53/nwchemarrows-we24365.out-263863-2019-7-11-22:39:19 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 94350 ######################## # # NWChemJobId: 5d27e04b49db98b296ce90d3 # # NWChem Input Generation (tnt_submit5) - The current time is Thu Jul 11 18:19:59 2019 # - adding tag osmiles:[S]:osmiles to input deck. # # - pubchem_synonyms = ['hydrogen sulfide', 'Hydrosulfuric acid', 'sulfane', 'Stink DAMP', 'Sulfur atom', 'Dihydrogen monosulfide', 'Dihydrogen sulfide', 'Sulfureted hydrogen', 'Sulfur hydride', 'Sulfur, precipitated', 'Sewer gas', 'Hydrogen sulphide', ' # # - queue_number = 94350 # - mformula = S1 # - name = [S] # - smiles = [S] # - csmiles = [S] # - InChI = InChI=1S/S # - InChIKey = NINIDFKCEFEMDL-UHFFFAOYSA-N # - pubchem_cid = 402 # - pubchem_smiles = S # - pubchem_iupac = sulfane # - pubchem_synonym0 = hydrogen sulfide # - theory = dft # - pspw4 = False # - paw = False # - xc = b3lyp # - basis = default # - basisHZ = default # - theory_property = dft # - property_pspw4 = False # - property_paw = False # - xc_property = b3lyp # - basis_property = default # - basisHZ_property = default # - type = ovcb # - solvation_type = COSMO # - charge = 0 # - mult = 3 # - 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 # # # # # # # # # # # # # # # # # # # # # # # # # # # # .. # S # # # # # title "swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky " #vtag= osmiles:[S]:osmiles echo start dft-b3lyp-S1-94350 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym S 0.000000 0.000000 0.000000 end basis "ao basis" cartesian print S library "6-311++G(2d,2p)" end dft direct noio grid nodisk mult 3 xc b3lyp iterations 5001 end driver; default; maxiter 50; clear; end task dft optimize ignore task dft freq numerical unset scf:converged cosmo do_gasphase .true. rsolv 0.0 ifscrn 2 minbem 3 maxbem 3 radius 2.023000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Alpha_Orbital vectors dft-b3lyp-S1-94350.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-S1-94350.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-S1-94350.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin beta orbitals view 1 7 gaussian output homo-beta.cube end task dplot dplot TITLE LUMO_Beta_Orbital vectors dft-b3lyp-S1-94350.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 lumo-beta.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 94350 ######################## ================================================================================ 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 Jul 11 22:01:06 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-S1-94350. data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-S1-94350.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: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 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 S 16.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- S 31.972070 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 S 0.00000000 0.00000000 0.00000000 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 P 8.07994000E-01 1.000000 10 P 2.77460000E-01 1.000000 11 P 7.71410000E-02 1.000000 12 S 4.05000000E-02 1.000000 13 P 4.05000000E-02 1.000000 14 D 1.30000000E+00 1.000000 15 D 3.25000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- S 6-311++G(2d,2p) 15 37 7s6p2d Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 50 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = ------------------- Energy Minimization ------------------- Using diagonal initial Hessian -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 S 16.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- S 31.972070 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- S 6-311++G(2d,2p) 15 37 7s6p2d Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 16 Alpha electrons : 9 Beta electrons : 7 Charge : 0 Spin multiplicity: 3 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. --- ---------- --------- --------- --------- S 1.00 88 8.0 590 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: -397.48025101 Non-variational initial energy ------------------------------ Total energy = -397.187110 1-e energy = -549.324099 2-e energy = 152.136989 HOMO = -0.286138 LUMO = -0.286138 Time after variat. SCF: 0.6 Time prior to 1st pass: 0.6 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62257112 Stack Space remaining (MW): 62.26 62258772 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -398.1165159591 -3.98D+02 6.25D-03 1.72D-01 0.8 2.64D-03 1.38D-01 d= 0,ls=0.0,diis 2 -398.1314444488 -1.49D-02 2.47D-03 7.39D-03 1.0 2.54D-03 6.87D-03 d= 0,ls=0.0,diis 3 -398.1337757269 -2.33D-03 8.24D-04 3.01D-03 1.2 6.00D-04 2.26D-03 d= 0,ls=0.0,diis 4 -398.1345573156 -7.82D-04 9.57D-05 1.12D-05 1.4 4.41D-05 3.40D-06 d= 0,ls=0.0,diis 5 -398.1345621334 -4.82D-06 6.65D-06 5.08D-08 1.6 1.79D-05 2.25D-07 d= 0,ls=0.0,diis 6 -398.1345622486 -1.15D-07 1.13D-06 5.67D-10 1.8 7.86D-07 2.08D-10 Total DFT energy = -398.134562248560 One electron energy = -549.549658381041 Coulomb energy = 177.061741455369 Exchange-Corr. energy = -25.646645322888 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 15.999999998927 Total iterative time = 1.2s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.890950D+01 MO Center= 4.2D-18, 8.9D-19, 1.1D-18, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.654171 1 S s 1 0.410897 1 S s Vector 2 Occ=1.000000D+00 E=-7.990771D+00 MO Center= 1.3D-16, -7.2D-17, 4.5D-17, r^2= 7.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.589637 1 S s 3 0.522472 1 S s 2 -0.320727 1 S s 1 -0.119652 1 S s 5 0.027301 1 S s Vector 3 Occ=1.000000D+00 E=-5.959778D+00 MO Center= -4.3D-17, 3.7D-17, -1.3D-16, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.705964 1 S pz 9 0.377928 1 S pz 15 0.059642 1 S pz 10 0.030744 1 S px Vector 4 Occ=1.000000D+00 E=-5.959778D+00 MO Center= -2.6D-17, -4.2D-17, 8.8D-18, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.564978 1 S py 10 0.423508 1 S px 8 0.302452 1 S py 7 0.226719 1 S px 14 0.047731 1 S py 13 0.035780 1 S px 12 -0.033662 1 S pz Vector 5 Occ=1.000000D+00 E=-5.940132D+00 MO Center= 2.4D-17, 5.1D-17, 1.6D-17, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.565503 1 S px 11 -0.424688 1 S py 7 0.302777 1 S px 8 -0.227383 1 S py 13 0.046555 1 S px 14 -0.034962 1 S py Vector 6 Occ=1.000000D+00 E=-7.280658D-01 MO Center= 8.1D-16, 1.5D-15, 4.9D-16, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.730064 1 S s 4 -0.375225 1 S s 6 0.323906 1 S s 3 -0.228104 1 S s 2 0.105980 1 S s 37 0.065840 1 S dzz 35 0.050738 1 S dyy 33 0.040260 1 S dxy 32 0.039051 1 S dxx 1 0.037213 1 S s Vector 7 Occ=1.000000D+00 E=-3.365913D-01 MO Center= -5.2D-16, 9.4D-16, -1.3D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.624891 1 S pz 15 0.301894 1 S pz 21 0.293520 1 S pz 12 -0.206603 1 S pz 9 -0.108533 1 S pz 25 -0.052549 1 S pz 16 0.039199 1 S px 17 0.032794 1 S py Vector 8 Occ=1.000000D+00 E=-3.365913D-01 MO Center= -2.8D-16, -1.2D-15, 1.7D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.500319 1 S py 16 0.374575 1 S px 14 0.241711 1 S py 20 0.235006 1 S py 13 0.180963 1 S px 19 0.175943 1 S px 11 -0.165417 1 S py 10 -0.123843 1 S px 8 -0.086897 1 S py 7 -0.065058 1 S px Vector 9 Occ=1.000000D+00 E=-2.890533D-01 MO Center= -1.4D-16, 8.1D-16, -9.2D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.482177 1 S px 17 -0.362111 1 S py 19 0.263937 1 S px 13 0.237062 1 S px 20 -0.198214 1 S py 14 -0.178032 1 S py 10 -0.161548 1 S px 11 0.121321 1 S py 7 -0.085296 1 S px 8 0.064057 1 S py Vector 10 Occ=0.000000D+00 E= 1.254176D-02 MO Center= -1.7D-15, 4.9D-15, -8.2D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.585953 1 S s 6 -1.372159 1 S s 32 0.175684 1 S dxx 35 0.174397 1 S dyy 37 0.172734 1 S dzz 4 0.169216 1 S s 5 -0.157906 1 S s 3 0.070459 1 S s 26 0.035647 1 S dxx 29 0.033441 1 S dyy Vector 11 Occ=0.000000D+00 E= 5.213051D-02 MO Center= -2.8D-15, -3.7D-15, 8.7D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.253134 1 S py 23 0.933639 1 S px 20 -0.597194 1 S py 19 -0.444915 1 S px 25 -0.298390 1 S pz 21 0.142198 1 S pz 17 -0.104294 1 S py 14 -0.093374 1 S py 16 -0.077709 1 S px 13 -0.069569 1 S px Vector 12 Occ=0.000000D+00 E= 5.213124D-02 MO Center= 7.7D-16, 8.7D-16, 6.2D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.562427 1 S pz 21 -0.744573 1 S pz 24 0.221686 1 S py 23 0.201803 1 S px 18 -0.130042 1 S pz 15 -0.116421 1 S pz 20 -0.105666 1 S py 19 -0.096140 1 S px 12 0.061173 1 S pz 9 0.030787 1 S pz Vector 13 Occ=0.000000D+00 E= 5.661722D-02 MO Center= 3.7D-15, -2.8D-15, -1.1D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.302454 1 S px 24 -0.977473 1 S py 19 -0.656052 1 S px 20 0.492387 1 S py 16 -0.104869 1 S px 13 -0.095970 1 S px 17 0.078694 1 S py 14 0.072023 1 S py 10 0.051160 1 S px 11 -0.038394 1 S py Vector 14 Occ=0.000000D+00 E= 3.078450D-01 MO Center= -1.0D-14, -1.3D-14, 6.1D-15, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 2.125869 1 S py 19 1.587839 1 S px 24 -1.426558 1 S py 23 -1.065521 1 S px 17 -0.763658 1 S py 16 -0.570382 1 S px 21 -0.365613 1 S pz 25 0.245344 1 S pz 18 0.131336 1 S pz 14 -0.118559 1 S py Vector 15 Occ=0.000000D+00 E= 3.078457D-01 MO Center= -5.9D-15, -2.7D-15, -2.9D-14, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.652939 1 S pz 25 -1.780254 1 S pz 18 -0.952989 1 S pz 20 0.262815 1 S py 19 0.258994 1 S px 24 -0.176356 1 S py 23 -0.173805 1 S px 15 -0.147954 1 S pz 12 0.120423 1 S pz 17 -0.094412 1 S py Vector 16 Occ=0.000000D+00 E= 3.249491D-01 MO Center= -2.0D-14, 1.2D-14, -1.1D-15, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.131399 1 S px 20 -1.600477 1 S py 23 -1.413397 1 S px 24 1.061318 1 S py 16 -0.793685 1 S px 17 0.595987 1 S py 13 -0.115629 1 S px 10 0.098677 1 S px 14 0.086826 1 S py 11 -0.074097 1 S py Vector 17 Occ=0.000000D+00 E= 3.255221D-01 MO Center= 1.6D-15, 2.2D-15, -1.1D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.773636 1 S dzz 33 0.743449 1 S dxy 35 0.494787 1 S dyy 32 0.278849 1 S dxx 31 -0.171520 1 S dzz 27 0.164828 1 S dxy 29 0.109698 1 S dyy 26 0.061823 1 S dxx 34 -0.026842 1 S dxz Vector 18 Occ=0.000000D+00 E= 3.255221D-01 MO Center= 9.6D-16, 1.4D-15, -4.1D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.237514 1 S dyz 34 0.929217 1 S dxz 30 0.274365 1 S dyz 28 0.206013 1 S dxz Vector 19 Occ=0.000000D+00 E= 3.490194D-01 MO Center= 2.8D-14, 3.0D-16, 2.9D-14, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.486319 1 S s 5 -1.979090 1 S s 22 -1.667662 1 S s 32 -1.416081 1 S dxx 35 -1.414299 1 S dyy 37 -1.411992 1 S dzz 31 -0.248503 1 S dzz 29 -0.243094 1 S dyy 26 -0.238908 1 S dxx 3 0.122597 1 S s Vector 20 Occ=0.000000D+00 E= 3.590870D-01 MO Center= 3.2D-15, -2.2D-15, 2.6D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.234932 1 S dxz 36 -0.929860 1 S dyz 28 0.269913 1 S dxz 30 -0.203235 1 S dyz 32 0.068597 1 S dxx 35 -0.039764 1 S dyy 37 -0.028835 1 S dzz Vector 21 Occ=0.000000D+00 E= 3.590870D-01 MO Center= 1.9D-15, 1.3D-15, -1.6D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.741433 1 S dxx 35 -0.743376 1 S dyy 33 0.433053 1 S dxy 26 0.162051 1 S dxx 29 -0.162476 1 S dyy 34 -0.100807 1 S dxz 27 0.094650 1 S dxy 36 0.039639 1 S dyz Vector 22 Occ=0.000000D+00 E= 3.715486D-01 MO Center= -1.1D-16, -7.3D-17, 1.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.289300 1 S dxy 37 0.460178 1 S dzz 32 -0.397753 1 S dxx 27 0.279819 1 S dxy 31 0.096933 1 S dzz 26 -0.089266 1 S dxx 6 -0.049612 1 S s 34 0.040034 1 S dxz 36 -0.030065 1 S dyz 5 -0.029252 1 S s Vector 23 Occ=0.000000D+00 E= 1.310525D+00 MO Center= 2.9D-16, 2.9D-16, -4.2D-15, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.218995 1 S s 32 -3.035373 1 S dxx 35 -3.040836 1 S dyy 37 -3.047894 1 S dzz 5 1.786518 1 S s 4 -1.457104 1 S s 22 -0.989961 1 S s 26 -0.727979 1 S dxx 29 -0.714294 1 S dyy 31 -0.696609 1 S dzz Vector 24 Occ=0.000000D+00 E= 1.590839D+00 MO Center= 3.4D-17, 1.0D-15, 1.2D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.566543 1 S py 14 -1.420950 1 S py 16 1.171222 1 S px 20 -1.136721 1 S py 13 -1.062369 1 S px 19 -0.849867 1 S px 24 0.597368 1 S py 23 0.446622 1 S px 11 0.328593 1 S py 10 0.245671 1 S px Vector 25 Occ=0.000000D+00 E= 1.590839D+00 MO Center= 3.8D-16, 1.2D-16, 5.0D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.955626 1 S pz 15 -1.773871 1 S pz 21 -1.419050 1 S pz 25 0.745738 1 S pz 12 0.410205 1 S pz 9 0.171927 1 S pz 16 0.163935 1 S px 17 0.157578 1 S py 13 -0.148699 1 S px 14 -0.142933 1 S py Vector 26 Occ=0.000000D+00 E= 1.628782D+00 MO Center= -4.9D-16, -4.7D-16, -6.7D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -1.567879 1 S px 13 1.428542 1 S px 17 1.177457 1 S py 19 1.127210 1 S px 14 -1.072817 1 S py 20 -0.846519 1 S py 23 -0.591777 1 S px 24 0.444416 1 S py 10 -0.330221 1 S px 11 0.247991 1 S py Vector 27 Occ=0.000000D+00 E= 2.031628D+00 MO Center= -1.2D-15, -1.5D-15, -1.4D-15, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -0.958609 1 S dzz 27 0.921204 1 S dxy 29 0.613089 1 S dyy 37 0.591470 1 S dzz 33 -0.568390 1 S dxy 35 -0.378281 1 S dyy 26 0.345520 1 S dxx 32 -0.213189 1 S dxx 28 -0.033282 1 S dxz Vector 28 Occ=0.000000D+00 E= 2.031628D+00 MO Center= 4.7D-17, 1.0D-16, -1.3D-15, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.533398 1 S dyz 28 1.151387 1 S dxz 36 -0.946119 1 S dyz 34 -0.710415 1 S dxz Vector 29 Occ=0.000000D+00 E= 2.062353D+00 MO Center= -4.0D-17, 1.2D-16, 9.9D-16, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.527339 1 S dxz 30 -1.150329 1 S dyz 34 -0.939252 1 S dxz 36 0.707406 1 S dyz 26 0.090971 1 S dxx 32 -0.055943 1 S dxx 29 -0.055306 1 S dyy 31 -0.035665 1 S dzz 35 0.034011 1 S dyy Vector 30 Occ=0.000000D+00 E= 2.062353D+00 MO Center= 1.2D-15, -2.0D-16, -6.0D-17, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.916920 1 S dxx 29 -0.919566 1 S dyy 32 -0.563869 1 S dxx 35 0.565496 1 S dyy 27 0.535870 1 S dxy 33 -0.329539 1 S dxy 28 -0.134877 1 S dxz 34 0.082944 1 S dxz 30 0.056681 1 S dyz 36 -0.034857 1 S dyz Vector 31 Occ=0.000000D+00 E= 2.073442D+00 MO Center= -7.7D-17, 5.7D-16, 3.9D-16, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.594622 1 S dxy 33 -0.979583 1 S dxy 31 0.589559 1 S dzz 26 -0.471541 1 S dxx 32 0.405028 1 S dxx 37 -0.246810 1 S dzz 6 -0.186250 1 S s 5 -0.124266 1 S s 35 0.120665 1 S dyy 4 0.058163 1 S s Vector 32 Occ=0.000000D+00 E= 3.679301D+00 MO Center= 9.9D-17, 7.4D-17, 2.9D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.879597 1 S s 6 4.863427 1 S s 4 -2.860098 1 S s 32 -2.849526 1 S dxx 35 -2.851933 1 S dyy 37 -2.855043 1 S dzz 26 -2.681034 1 S dxx 29 -2.678337 1 S dyy 31 -2.674851 1 S dzz 22 -0.555396 1 S s Vector 33 Occ=0.000000D+00 E= 1.211909D+01 MO Center= 5.3D-17, -3.0D-16, -5.9D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.065050 1 S s 3 -3.178249 1 S s 26 -2.278058 1 S dxx 29 -2.277662 1 S dyy 31 -2.277151 1 S dzz 6 2.218401 1 S s 4 1.929113 1 S s 32 -1.395997 1 S dxx 35 -1.396168 1 S dyy 37 -1.396390 1 S dzz Vector 34 Occ=0.000000D+00 E= 1.721432D+01 MO Center= 1.2D-16, 1.8D-17, 1.7D-17, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.092918 1 S py 8 -0.963412 1 S py 10 0.816965 1 S px 14 -0.746099 1 S py 7 -0.720158 1 S px 13 -0.557715 1 S px 17 0.448571 1 S py 16 0.335310 1 S px 20 -0.274653 1 S py 19 -0.205305 1 S px Vector 35 Occ=0.000000D+00 E= 1.721432D+01 MO Center= -7.1D-17, -6.5D-17, -5.8D-16, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.364275 1 S pz 9 -1.202614 1 S pz 15 -0.931346 1 S pz 18 0.559945 1 S pz 21 -0.342845 1 S pz 25 0.181363 1 S pz 10 0.118390 1 S px 11 0.115284 1 S py 7 -0.104361 1 S px 8 -0.101623 1 S py Vector 36 Occ=0.000000D+00 E= 1.723543D+01 MO Center= -2.9D-16, 1.6D-16, 4.9D-18, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.098909 1 S px 7 -0.968385 1 S px 11 -0.825271 1 S py 13 -0.750644 1 S px 8 0.727248 1 S py 14 0.563727 1 S py 16 0.451058 1 S px 17 -0.338741 1 S py 19 -0.275991 1 S px 20 0.207266 1 S py Vector 37 Occ=0.000000D+00 E= 1.943853D+02 MO Center= -1.9D-18, -2.9D-18, -3.4D-18, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.948122 1 S s 3 -1.729744 1 S s 1 -1.553336 1 S s 5 1.161072 1 S s 4 0.887000 1 S s 26 -0.552939 1 S dxx 29 -0.552936 1 S dyy 31 -0.552934 1 S dzz 6 0.520542 1 S s 32 -0.322157 1 S dxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.889759D+01 MO Center= 1.2D-18, 3.8D-18, -1.0D-18, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.654162 1 S s 1 0.410957 1 S s Vector 2 Occ=1.000000D+00 E=-7.979991D+00 MO Center= -6.6D-17, 3.4D-18, 5.8D-16, r^2= 7.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.591814 1 S s 3 0.520898 1 S s 2 -0.320525 1 S s 1 -0.119593 1 S s 5 0.027193 1 S s Vector 3 Occ=1.000000D+00 E=-5.937705D+00 MO Center= -6.4D-18, -9.6D-18, -5.3D-16, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.707792 1 S pz 9 0.377257 1 S pz 15 0.059282 1 S pz Vector 4 Occ=1.000000D+00 E=-5.937705D+00 MO Center= 3.6D-17, -3.7D-17, -6.1D-18, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.566222 1 S py 10 0.424897 1 S px 8 0.301799 1 S py 7 0.226472 1 S px 14 0.047424 1 S py 13 0.035587 1 S px Vector 5 Occ=1.000000D+00 E=-5.933484D+00 MO Center= 1.9D-16, -1.8D-16, 7.0D-17, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.565813 1 S px 11 -0.424922 1 S py 7 0.302534 1 S px 8 -0.227201 1 S py 13 0.046417 1 S px 14 -0.034859 1 S py Vector 6 Occ=1.000000D+00 E=-6.347252D-01 MO Center= -5.5D-16, 9.7D-16, -1.2D-16, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.682074 1 S s 4 -0.360333 1 S s 6 0.356983 1 S s 3 -0.230553 1 S s 2 0.105873 1 S s 32 0.053688 1 S dxx 35 0.048886 1 S dyy 37 0.042681 1 S dzz 1 0.037072 1 S s Vector 7 Occ=1.000000D+00 E=-2.620025D-01 MO Center= 7.2D-16, -9.9D-16, 4.7D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.465910 1 S px 17 -0.349896 1 S py 19 0.286564 1 S px 13 0.233099 1 S px 20 -0.215206 1 S py 14 -0.175056 1 S py 10 -0.158377 1 S px 11 0.118940 1 S py 7 -0.083937 1 S px 8 0.063036 1 S py Vector 8 Occ=0.000000D+00 E=-1.807177D-01 MO Center= -1.4D-15, -3.0D-16, -3.1D-18, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.444782 1 S py 16 0.334028 1 S px 20 0.314543 1 S py 19 0.236224 1 S px 14 0.218506 1 S py 13 0.164097 1 S px 11 -0.151736 1 S py 10 -0.113953 1 S px 8 -0.080556 1 S py 7 -0.060497 1 S px Vector 9 Occ=0.000000D+00 E=-1.807167D-01 MO Center= 1.3D-16, 1.2D-16, -1.7D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.556151 1 S pz 21 0.393302 1 S pz 15 0.273217 1 S pz 12 -0.189728 1 S pz 9 -0.100726 1 S pz Vector 10 Occ=0.000000D+00 E= 1.755462D-02 MO Center= 1.1D-17, 1.1D-14, 1.5D-15, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -1.626254 1 S s 6 1.518074 1 S s 37 -0.196467 1 S dzz 32 -0.195427 1 S dxx 35 -0.195881 1 S dyy 4 -0.166470 1 S s 5 0.098864 1 S s 3 -0.070454 1 S s 31 -0.034764 1 S dzz 26 -0.034441 1 S dxx Vector 11 Occ=0.000000D+00 E= 5.600718D-02 MO Center= 5.5D-15, -4.2D-15, -1.1D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.317897 1 S px 24 -0.995450 1 S py 19 -0.686850 1 S px 20 0.518946 1 S py 16 -0.105596 1 S px 13 -0.098017 1 S px 17 0.079788 1 S py 14 0.074053 1 S py 10 0.052750 1 S px 11 -0.039859 1 S py Vector 12 Occ=0.000000D+00 E= 5.868250D-02 MO Center= -4.8D-15, -6.3D-15, -7.6D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.330637 1 S py 23 1.008174 1 S px 20 -0.723467 1 S py 19 -0.548008 1 S px 25 0.152965 1 S pz 17 -0.114593 1 S py 14 -0.103113 1 S py 16 -0.086798 1 S px 21 -0.083167 1 S pz 13 -0.078110 1 S px Vector 13 Occ=0.000000D+00 E= 5.868359D-02 MO Center= -5.1D-17, -3.2D-17, 9.9D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.669248 1 S pz 21 -0.907547 1 S pz 18 -0.143683 1 S pz 24 -0.139395 1 S py 15 -0.129337 1 S pz 20 0.075827 1 S py 12 0.071552 1 S pz 23 -0.069265 1 S px 19 0.037595 1 S px 9 0.036539 1 S pz Vector 14 Occ=0.000000D+00 E= 3.303301D-01 MO Center= -2.7D-14, 2.0D-14, 5.4D-17, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.121844 1 S px 20 -1.594936 1 S py 23 -1.397734 1 S px 24 1.050626 1 S py 16 -0.809465 1 S px 17 0.608477 1 S py 13 -0.114884 1 S px 10 0.100444 1 S px 14 0.086359 1 S py 11 -0.075505 1 S py Vector 15 Occ=0.000000D+00 E= 3.341414D-01 MO Center= -1.2D-15, -7.8D-16, -3.5D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.634647 1 S pz 25 -1.726119 1 S pz 18 -1.037642 1 S pz 15 -0.147748 1 S pz 12 0.131183 1 S pz 19 0.081624 1 S px 9 0.075849 1 S pz 23 -0.053470 1 S px 16 -0.032159 1 S px 20 0.028565 1 S py Vector 16 Occ=0.000000D+00 E= 3.341449D-01 MO Center= -2.4D-15, -3.0D-15, -2.1D-16, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 2.107170 1 S py 19 1.582300 1 S px 24 -1.380561 1 S py 23 -1.036695 1 S px 17 -0.829896 1 S py 16 -0.623156 1 S px 14 -0.118165 1 S py 11 0.104918 1 S py 13 -0.088729 1 S px 10 0.078780 1 S px Vector 17 Occ=0.000000D+00 E= 3.651110D-01 MO Center= 2.8D-14, -1.6D-14, 3.3D-14, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.565210 1 S s 5 -1.952869 1 S s 22 -1.639724 1 S s 32 -1.471655 1 S dxx 35 -1.463074 1 S dyy 37 -1.451986 1 S dzz 26 -0.258211 1 S dxx 29 -0.256567 1 S dyy 31 -0.254443 1 S dzz 3 0.125176 1 S s Vector 18 Occ=0.000000D+00 E= 4.089746D-01 MO Center= 2.2D-16, -5.3D-17, 5.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.225677 1 S dxz 36 -0.925966 1 S dyz 28 0.261065 1 S dxz 30 -0.197227 1 S dyz 32 0.131439 1 S dxx 35 -0.102786 1 S dyy 33 0.038161 1 S dxy 37 -0.028652 1 S dzz 26 0.027996 1 S dxx Vector 19 Occ=0.000000D+00 E= 4.089746D-01 MO Center= 1.2D-15, -3.7D-16, -9.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.739581 1 S dyy 32 0.735190 1 S dxx 33 0.432681 1 S dxy 34 -0.205483 1 S dxz 29 -0.157528 1 S dyy 26 0.156593 1 S dxx 36 0.118477 1 S dyz 27 0.092159 1 S dxy 28 -0.043767 1 S dxz 30 0.025235 1 S dyz Vector 20 Occ=0.000000D+00 E= 4.116816D-01 MO Center= 3.0D-16, -1.8D-16, 1.7D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.291717 1 S dxy 37 0.485516 1 S dzz 32 -0.374018 1 S dxx 27 0.276584 1 S dxy 6 -0.149261 1 S s 31 0.104640 1 S dzz 26 -0.079405 1 S dxx 5 0.045200 1 S s 34 0.040105 1 S dxz 22 0.036181 1 S s Vector 21 Occ=0.000000D+00 E= 4.193963D-01 MO Center= 1.8D-16, 2.4D-16, 1.1D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.747424 1 S dzz 33 0.716055 1 S dxy 35 0.481814 1 S dyy 36 -0.326715 1 S dyz 34 -0.280218 1 S dxz 32 0.265609 1 S dxx 31 -0.158573 1 S dzz 27 0.151917 1 S dxy 29 0.102221 1 S dyy 30 -0.069315 1 S dyz Vector 22 Occ=0.000000D+00 E= 4.193963D-01 MO Center= 7.5D-16, 9.7D-16, 1.1D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.200324 1 S dyz 34 0.891418 1 S dxz 30 0.254659 1 S dyz 33 0.214125 1 S dxy 37 -0.214723 1 S dzz 28 0.189122 1 S dxz 35 0.123926 1 S dyy 32 0.090796 1 S dxx 27 0.045429 1 S dxy 31 -0.045555 1 S dzz Vector 23 Occ=0.000000D+00 E= 1.341329D+00 MO Center= -3.8D-15, -1.8D-15, -3.7D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.137398 1 S s 32 -3.029442 1 S dxx 35 -3.030055 1 S dyy 37 -3.030848 1 S dzz 5 1.852696 1 S s 4 -1.463247 1 S s 22 -0.972873 1 S s 26 -0.722067 1 S dxx 29 -0.720805 1 S dyy 31 -0.719173 1 S dzz Vector 24 Occ=0.000000D+00 E= 1.643900D+00 MO Center= 1.6D-15, -1.3D-15, -2.8D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -1.563986 1 S px 13 1.428429 1 S px 17 1.175618 1 S py 19 1.118540 1 S px 14 -1.073727 1 S py 20 -0.840783 1 S py 23 -0.586832 1 S px 24 0.441109 1 S py 10 -0.330368 1 S px 11 0.248333 1 S py Vector 25 Occ=0.000000D+00 E= 1.644680D+00 MO Center= 2.3D-15, 3.7D-15, 5.9D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -1.556345 1 S py 14 1.427758 1 S py 16 -1.172005 1 S px 20 1.112099 1 S py 13 1.075168 1 S px 19 0.837468 1 S px 24 -0.583250 1 S py 23 -0.439217 1 S px 11 -0.331598 1 S py 10 -0.249708 1 S px Vector 26 Occ=0.000000D+00 E= 1.644681D+00 MO Center= -1.1D-16, 1.8D-15, 3.2D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.947957 1 S pz 15 1.787011 1 S pz 21 1.391926 1 S pz 25 -0.730003 1 S pz 12 -0.415034 1 S pz 9 -0.175221 1 S pz 17 0.095644 1 S py 14 -0.087744 1 S py 20 -0.068342 1 S py 24 0.035842 1 S py Vector 27 Occ=0.000000D+00 E= 2.087819D+00 MO Center= 1.4D-16, 1.8D-16, 1.4D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -0.922562 1 S dzz 27 0.883854 1 S dxy 29 0.594705 1 S dyy 37 0.563468 1 S dzz 33 -0.539827 1 S dxy 30 -0.402605 1 S dyz 35 -0.363225 1 S dyy 28 -0.345379 1 S dxz 26 0.327857 1 S dxx 36 0.245897 1 S dyz Vector 28 Occ=0.000000D+00 E= 2.087819D+00 MO Center= -8.5D-16, -1.1D-15, 4.0D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.481577 1 S dyz 28 1.100315 1 S dxz 36 -0.904896 1 S dyz 34 -0.672034 1 S dxz 27 0.263899 1 S dxy 31 -0.264620 1 S dzz 33 -0.161180 1 S dxy 37 0.161621 1 S dzz 29 0.152699 1 S dyy 26 0.111922 1 S dxx Vector 29 Occ=0.000000D+00 E= 2.092157D+00 MO Center= 1.1D-15, -7.6D-16, 3.3D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.517263 1 S dxz 30 -1.145496 1 S dyz 34 -0.927525 1 S dxz 36 0.700259 1 S dyz 26 0.147057 1 S dxx 29 -0.111598 1 S dyy 32 -0.089898 1 S dxx 35 0.068221 1 S dyy 27 0.038162 1 S dxy 31 -0.035459 1 S dzz Vector 30 Occ=0.000000D+00 E= 2.092157D+00 MO Center= 2.5D-16, -3.0D-16, 5.1D-18, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -0.915089 1 S dyy 26 0.910260 1 S dxx 35 0.559408 1 S dyy 32 -0.556455 1 S dxx 27 0.534904 1 S dxy 33 -0.326995 1 S dxy 28 -0.228322 1 S dxz 34 0.139577 1 S dxz 30 0.127115 1 S dyz 36 -0.077707 1 S dyz Vector 31 Occ=0.000000D+00 E= 2.095722D+00 MO Center= 1.0D-16, -2.6D-16, -1.8D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.596050 1 S dxy 33 -0.976881 1 S dxy 31 0.561656 1 S dzz 26 -0.500393 1 S dxx 32 0.325992 1 S dxx 37 -0.324047 1 S dzz 28 0.049556 1 S dxz 35 0.042416 1 S dyy 29 -0.037080 1 S dyy 30 -0.037216 1 S dyz Vector 32 Occ=0.000000D+00 E= 3.716477D+00 MO Center= -3.8D-17, -2.1D-16, 1.0D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.874737 1 S s 6 4.834405 1 S s 4 -2.859115 1 S s 32 -2.839525 1 S dxx 35 -2.839892 1 S dyy 37 -2.840368 1 S dzz 26 -2.674909 1 S dxx 29 -2.673497 1 S dyy 31 -2.671672 1 S dzz 22 -0.551558 1 S s Vector 33 Occ=0.000000D+00 E= 1.214835D+01 MO Center= 5.1D-17, -5.2D-17, 1.7D-17, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.068527 1 S s 3 -3.177467 1 S s 26 -2.279167 1 S dxx 29 -2.279472 1 S dyy 31 -2.279865 1 S dzz 6 2.216835 1 S s 4 1.928232 1 S s 32 -1.395924 1 S dxx 35 -1.395870 1 S dyy 37 -1.395800 1 S dzz Vector 34 Occ=0.000000D+00 E= 1.724343D+01 MO Center= 1.3D-16, 2.1D-16, -7.0D-18, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.095684 1 S py 8 -0.966105 1 S py 10 0.824798 1 S px 14 -0.749031 1 S py 7 -0.727256 1 S px 13 -0.563848 1 S px 17 0.449795 1 S py 16 0.338593 1 S px 20 -0.275142 1 S py 19 -0.207119 1 S px Vector 35 Occ=0.000000D+00 E= 1.724343D+01 MO Center= 3.2D-17, -1.0D-17, -4.6D-17, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.371188 1 S pz 9 -1.209029 1 S pz 15 -0.937371 1 S pz 18 0.562894 1 S pz 21 -0.344325 1 S pz 25 0.182121 1 S pz 11 -0.083011 1 S py 8 0.073194 1 S py 14 0.056748 1 S py 17 -0.034077 1 S py Vector 36 Occ=0.000000D+00 E= 1.724447D+01 MO Center= -1.7D-17, 2.4D-17, -2.9D-17, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.098901 1 S px 7 -0.968412 1 S px 11 -0.825241 1 S py 13 -0.751038 1 S px 8 0.727248 1 S py 14 0.564006 1 S py 16 0.451088 1 S px 17 -0.338753 1 S py 19 -0.275912 1 S px 20 0.207201 1 S py Vector 37 Occ=0.000000D+00 E= 1.943963D+02 MO Center= 5.4D-19, 2.3D-19, -3.2D-19, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.948140 1 S s 3 -1.729765 1 S s 1 -1.553325 1 S s 5 1.161153 1 S s 4 0.887025 1 S s 26 -0.552977 1 S dxx 29 -0.552980 1 S dyy 31 -0.552985 1 S dzz 6 0.520538 1 S s 32 -0.322164 1 S dxx alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 9 8 7 10 overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.991 0.991 1.000 0.999 alpha 11 12 13 14 15 16 17 18 19 20 beta 12 13 11 16 15 14 21 22 17 18 overlap 0.956 0.956 1.000 0.990 0.990 1.000 0.962 0.962 0.999 0.996 alpha 21 22 23 24 25 26 27 28 29 30 beta 19 20 23 25 26 24 27 28 29 30 overlap 0.996 0.998 0.999 0.987 0.987 1.000 0.962 0.962 0.998 0.998 alpha 31 32 33 34 35 36 37 beta 31 32 33 34 35 36 37 overlap 1.000 1.000 1.000 0.984 0.984 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 2.0034 (Exact = 2.0000) General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 16 Alpha electrons : 9 Beta electrons : 7 Charge : 0 Spin multiplicity: 3 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. --- ---------- --------- --------- --------- S 1.00 88 8.0 590 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky charge = 0.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 S 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.08 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -398.13456225 0.0D+00 0.00000 0.00000 0.00000 0.00000 2.0 ok ok ok ok Warning ... line search gradient +ve 1.0000000000000000 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- S 6-311++G(2d,2p) 15 37 7s6p2d The DFT is already converged Total DFT energy = -398.134562248560 Line search: step=-1.00 grad= 0.0D+00 hess= 0.0D+00 energy= -398.134562 mode=accept new step=-1.00 predicted energy= -398.134562 -------- Step 1 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 S 16.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- S 31.972070 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- S 6-311++G(2d,2p) 15 37 7s6p2d The DFT is already converged Total DFT energy = -398.134562248560 General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 1 No. of electrons : 16 Alpha electrons : 9 Beta electrons : 7 Charge : 0 Spin multiplicity: 3 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. --- ---------- --------- --------- --------- S 1.00 88 8.0 590 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 NWChem DFT Gradient Module -------------------------- swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky charge = 0.00 wavefunction = open shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 S 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.07 | ---------------------------------------- | WALL | 0.00 | 0.07 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -398.13456225 0.0D+00 0.00000 0.00000 0.00000 0.00000 2.2 ok ok ok ok ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -398.13456225 0.0D+00 0.00000 0.00000 0.00000 0.00000 2.2 ok ok ok ok Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 S 16.0000 0.00000000 0.00000000 0.00000000 Atomic Mass ----------- S 31.972070 Effective nuclear repulsion energy (a.u.) 0.0000000000 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Task times cpu: 1.7s wall: 1.9s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- S 6-311++G(2d,2p) 15 37 7s6p2d The DFT is already converged Total DFT energy = -398.134562248560 Saving state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-S1-94350.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 2.2 date: Thu Jul 11 22:01:08 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 2.2 Time prior to 1st pass: 2.2 Total DFT energy = -398.134562249204 One electron energy = -549.549745157504 Coulomb energy = 177.061836266626 Exchange-Corr. energy = -25.646653358326 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 15.999999998928 Total iterative time = 0.4s -------------------------- Expectation value of S2: -------------------------- = 2.0034 (Exact = 2.0000) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 S 0.010000 0.000000 0.000000 0.000000 -0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 2.8 date: Thu Jul 11 22:01:09 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 2.8 Time prior to 1st pass: 2.8 Total DFT energy = -398.134562249204 One electron energy = -549.549745157504 Coulomb energy = 177.061836266626 Exchange-Corr. energy = -25.646653358326 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 15.999999998928 Total iterative time = 0.4s -------------------------- Expectation value of S2: -------------------------- = 2.0034 (Exact = 2.0000) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 S -0.010000 0.000000 0.000000 0.000000 -0.000000 -0.000000 atom: 1 xyz: 2(+) wall time: 3.4 date: Thu Jul 11 22:01:09 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 3.4 Time prior to 1st pass: 3.4 Total DFT energy = -398.134562249204 One electron energy = -549.549745157505 Coulomb energy = 177.061836266626 Exchange-Corr. energy = -25.646653358326 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 15.999999998928 Total iterative time = 0.4s -------------------------- Expectation value of S2: -------------------------- = 2.0034 (Exact = 2.0000) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 S 0.000000 0.010000 0.000000 -0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 4.0 date: Thu Jul 11 22:01:10 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 4.0 Time prior to 1st pass: 4.0 Total DFT energy = -398.134562249204 One electron energy = -549.549745157505 Coulomb energy = 177.061836266626 Exchange-Corr. energy = -25.646653358326 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 15.999999998928 Total iterative time = 0.4s -------------------------- Expectation value of S2: -------------------------- = 2.0034 (Exact = 2.0000) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 S 0.000000 -0.010000 0.000000 -0.000000 0.000000 0.000000 atom: 1 xyz: 3(+) wall time: 4.6 date: Thu Jul 11 22:01:10 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 4.6 Time prior to 1st pass: 4.6 Total DFT energy = -398.134562249204 One electron energy = -549.549745157504 Coulomb energy = 177.061836266626 Exchange-Corr. energy = -25.646653358326 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 15.999999998928 Total iterative time = 0.4s -------------------------- Expectation value of S2: -------------------------- = 2.0034 (Exact = 2.0000) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 S 0.000000 0.000000 0.010000 -0.000000 -0.000000 -0.000000 atom: 1 xyz: 3(-) wall time: 5.1 date: Thu Jul 11 22:01:11 2019 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 5.2 Time prior to 1st pass: 5.2 Total DFT energy = -398.134562249205 One electron energy = -549.549745157505 Coulomb energy = 177.061836266626 Exchange-Corr. energy = -25.646653358326 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 15.999999998928 Total iterative time = 0.4s -------------------------- Expectation value of S2: -------------------------- = 2.0034 (Exact = 2.0000) DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 S 0.000000 0.000000 -0.010000 0.000000 -0.000000 0.000000 finite difference hessian delta = 1.0000000000000000E-002 1 2 3 1 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 3 0.0000 0.0000 -0.0000 triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-S1-94350.hess Deleting state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-S1-94350.movecs Vibrational analysis via the FX method See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross Vib: Default input used Nuclear Hessian passed symmetry test ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- S 1 0.0000000D+00 0.0000000D+00 0.0000000D+00 3.1972070D+01 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 ----- ----- ----- ----- ----- 1 4.42043D-26 2 8.94412D-27 2.85981D-26 3 2.75299D-26 1.47407D-27 -4.96149D-26 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 Frequency 0.00 0.00 0.00 1 0.00000 0.00000 0.00000 2 0.00000 0.00000 0.00000 3 0.00000 0.00000 0.00000 Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Dependent rotation vector no. 1 found in ECKART; assuming linear geometry Dependent rotation vector no. 2 found in ECKART; assuming linear geometry Dependent rotation vector no. 3 found in ECKART; assuming linear geometry Projected Nuclear Hessian trans-rot subspace norm:0.0000D+00 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 ----- ----- ----- ----- ----- 1 0.00000D+00 2 0.00000D+00 0.00000D+00 3 0.00000D+00 0.00000D+00 0.00000D+00 center of mass -------------- x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Rotational Constants -------------------- A= 0.000000 cm-1 ( 0.000000 K) B= 0.000000 cm-1 ( 0.000000 K) C= 0.000000 cm-1 ( 0.000000 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Atom Zero-Point correction to Energy = 0.000 kcal/mol ( 0.000000 au) Thermal correction to Energy = 0.888 kcal/mol ( 0.001416 au) Thermal correction to Enthalpy = 1.481 kcal/mol ( 0.002359 au) Total Entropy = 36.303 cal/mol-K - Translational = 36.303 cal/mol-K (mol. weight = 31.9721) - Rotational = 0.000 cal/mol-K (symmetry # = 1) - Vibrational = 0.000 cal/mol-K Cv (constant volume heat capacity) = 2.979 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 0.000 cal/mol-K - Vibrational = 0.000 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 P.Frequency 0.00 0.00 0.00 1 0.00000 0.00000 0.00000 2 0.00000 0.00000 0.00000 3 0.00000 0.00000 0.00000 vib:animation F Task times cpu: 3.5s wall: 3.5s NWChem Input Module ------------------- unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- S 6-311++G(2d,2p) 15 37 7s6p2d solvent parameters solvname_short: h2o solvname_long: water dielec: 78.4000 dielecinf: 1.7769 --------------- -cosmo- solvent --------------- Cosmo: York-Karplus, doi: 10.1021/jp992097l dielectric constant -eps- = 78.40 screen = (eps-1)/(eps ) = 0.98724 surface charge correction = lagrangian -lineq- algorithm = 0 -bem- low level = 3 -bem- from -octahedral- gaussian surface charge width = 0.98000 degree of switching = 1.00000 switching function tolerance = 0.00010 atomic radii = -------------- 1 16.000 2.023 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 0.00000000 0.00000000 0.00000000 2.023 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 = 51.428 angstrom**2 molecular volume = 34.680 angstrom**3 G(cav/disp) = 1.117 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 : 16 Alpha electrons : 9 Beta electrons : 7 Charge : 0 Spin multiplicity: 3 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. --- ---------- --------- --------- --------- S 1.00 88 8.0 590 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 Loading old vectors from job with title : swnc: ovcb theory=dft xc=b3lyp formula=S1 charge=0 mult=3 machinejob:Shirky Time after variat. SCF: 5.8 Time prior to 1st pass: 5.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62256568 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 -398.1345622490 -3.98D+02 1.10D-07 5.22D-12 6.0 1.21D-07 7.95D-12 d= 0,ls=0.0,diis 2 -398.1345622490 -9.15D-12 4.38D-08 7.98D-13 6.2 6.51D-08 3.48D-13 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62256024 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 -398.1367208618 -2.16D-03 3.72D-04 5.54D-05 6.5 3.50D-04 5.21D-05 d= 0,ls=0.0,diis 2 -398.1367867615 -6.59D-05 8.60D-05 3.93D-06 6.7 3.60D-05 9.76D-07 d= 0,ls=0.0,diis 3 -398.1367885432 -1.78D-06 1.50D-05 1.12D-06 7.0 2.28D-05 1.19D-06 d= 0,ls=0.0,diis 4 -398.1367890253 -4.82D-07 3.07D-06 1.05D-08 7.3 1.88D-05 2.04D-08 d= 0,ls=0.0,diis 5 -398.1367891499 -1.25D-07 2.79D-06 7.49D-09 7.5 1.87D-05 1.25D-08 d= 0,ls=0.0,diis 6 -398.1367892722 -1.22D-07 4.86D-07 6.85D-09 7.8 3.45D-06 1.25D-08 Total DFT energy = -398.136789272226 One electron energy = -549.536768428336 Coulomb energy = 177.043520990860 Exchange-Corr. energy = -25.645839061639 Nuclear repulsion energy = 0.000000000000 COSMO energy = 0.002297226890 Numeric. integr. density = 15.999999998903 Total iterative time = 2.0s COSMO solvation results ----------------------- gas phase energy = -398.134562248978 sol phase energy = -398.136789272226 (electrostatic) solvation energy = 0.002227023248 ( 1.40 kcal/mol) DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-8.891104D+01 MO Center= 5.1D-20, 5.6D-20, -5.3D-20, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.654171 1 S s 1 0.410897 1 S s Vector 2 Occ=1.000000D+00 E=-7.992161D+00 MO Center= 5.9D-16, 1.1D-15, 2.5D-17, r^2= 7.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.589627 1 S s 3 0.522487 1 S s 2 -0.320730 1 S s 1 -0.119653 1 S s 5 0.027293 1 S s Vector 3 Occ=1.000000D+00 E=-5.961078D+00 MO Center= -1.0D-15, -8.8D-16, -2.4D-17, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.566418 1 S py 10 0.422908 1 S px 8 0.303234 1 S py 7 0.226406 1 S px 14 0.047829 1 S py 13 0.035712 1 S px Vector 4 Occ=1.000000D+00 E=-5.961071D+00 MO Center= -1.0D-18, -1.7D-17, 1.2D-16, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.706761 1 S pz 9 0.378368 1 S pz 15 0.059678 1 S pz Vector 5 Occ=1.000000D+00 E=-5.941791D+00 MO Center= -6.7D-17, 3.8D-17, -4.7D-18, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.566724 1 S px 11 -0.423048 1 S py 7 0.303427 1 S px 8 -0.226502 1 S py 13 0.046681 1 S px 14 -0.034846 1 S py Vector 6 Occ=1.000000D+00 E=-7.287793D-01 MO Center= -7.0D-16, -6.9D-16, -1.7D-15, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.731050 1 S s 4 -0.375473 1 S s 6 0.323094 1 S s 3 -0.228238 1 S s 2 0.106041 1 S s 37 0.064009 1 S dzz 35 0.051021 1 S dyy 32 0.040678 1 S dxx 1 0.037234 1 S s 33 0.035282 1 S dxy Vector 7 Occ=1.000000D+00 E=-3.355355D-01 MO Center= 5.3D-16, 7.9D-16, -1.9D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.503206 1 S py 16 0.376770 1 S px 14 0.243669 1 S py 20 0.231871 1 S py 13 0.182438 1 S px 19 0.173920 1 S px 11 -0.166424 1 S py 10 -0.124615 1 S px 8 -0.087411 1 S py 7 -0.065453 1 S px Vector 8 Occ=1.000000D+00 E=-3.353226D-01 MO Center= -2.4D-16, -4.5D-16, 4.7D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.628691 1 S pz 15 0.304481 1 S pz 21 0.289328 1 S pz 12 -0.207930 1 S pz 9 -0.109210 1 S pz 25 -0.051311 1 S pz Vector 9 Occ=1.000000D+00 E=-2.938156D-01 MO Center= 8.9D-16, -1.1D-15, -2.7D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.479885 1 S px 17 -0.359481 1 S py 19 0.270863 1 S px 13 0.235743 1 S px 20 -0.202535 1 S py 14 -0.176597 1 S py 10 -0.160974 1 S px 11 0.120575 1 S py 7 -0.085005 1 S px 8 0.063671 1 S py Vector 10 Occ=0.000000D+00 E= 1.237860D-02 MO Center= -2.2D-14, 1.5D-14, -4.0D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.585487 1 S s 6 -1.370585 1 S s 32 0.177973 1 S dxx 35 0.174394 1 S dyy 4 0.169103 1 S s 37 0.169874 1 S dzz 5 -0.158214 1 S s 3 0.070399 1 S s 26 0.035698 1 S dxx 29 0.033401 1 S dyy Vector 11 Occ=0.000000D+00 E= 5.264219D-02 MO Center= 2.5D-14, -1.6D-14, -4.6D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.348250 1 S px 24 -0.889074 1 S py 19 -0.667352 1 S px 20 0.442003 1 S py 16 -0.117662 1 S px 13 -0.100713 1 S px 17 0.078292 1 S py 14 0.066467 1 S py 10 0.054297 1 S px 11 -0.035972 1 S py Vector 12 Occ=0.000000D+00 E= 5.376681D-02 MO Center= -1.0D-15, -1.5D-15, -8.7D-18, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.335465 1 S py 23 0.877835 1 S px 20 -0.643268 1 S py 19 -0.420880 1 S px 17 -0.106203 1 S py 14 -0.098821 1 S py 16 -0.069124 1 S px 13 -0.064913 1 S px 11 0.051585 1 S py 10 0.033746 1 S px Vector 13 Occ=0.000000D+00 E= 5.397809D-02 MO Center= 1.1D-17, -2.0D-17, 1.6D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.598754 1 S pz 21 -0.769778 1 S pz 18 -0.126018 1 S pz 15 -0.118172 1 S pz 12 0.061552 1 S pz 9 0.030907 1 S pz Vector 14 Occ=0.000000D+00 E= 3.105764D-01 MO Center= 2.6D-14, 3.3D-14, 6.1D-15, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 2.120071 1 S py 19 1.631889 1 S px 24 -1.419166 1 S py 23 -1.092411 1 S px 17 -0.760321 1 S py 16 -0.585968 1 S px 14 -0.119020 1 S py 11 0.096285 1 S py 13 -0.091471 1 S px 10 0.074152 1 S px Vector 15 Occ=0.000000D+00 E= 3.109442D-01 MO Center= 1.7D-15, 2.2D-15, -2.2D-14, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.674522 1 S pz 25 -1.789786 1 S pz 18 -0.959534 1 S pz 15 -0.150154 1 S pz 12 0.121504 1 S pz 9 0.069128 1 S pz 20 -0.043408 1 S py 19 0.032229 1 S px 24 0.029052 1 S py Vector 16 Occ=0.000000D+00 E= 3.180691D-01 MO Center= 2.0D-14, -1.5D-14, -9.4D-16, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.116781 1 S px 20 -1.628892 1 S py 23 -1.410509 1 S px 24 1.085370 1 S py 16 -0.789234 1 S px 17 0.606614 1 S py 13 -0.113771 1 S px 10 0.097868 1 S px 14 0.087703 1 S py 11 -0.075279 1 S py Vector 17 Occ=0.000000D+00 E= 3.277722D-01 MO Center= -1.5D-15, -1.8D-15, -5.8D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.237766 1 S dyz 34 0.926824 1 S dxz 30 0.276282 1 S dyz 28 0.206825 1 S dxz Vector 18 Occ=0.000000D+00 E= 3.278845D-01 MO Center= -5.2D-15, -7.1D-15, -7.7D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.779276 1 S dzz 33 0.744085 1 S dxy 35 0.488451 1 S dyy 32 0.269972 1 S dxx 31 -0.173640 1 S dzz 27 0.165989 1 S dxy 29 0.109441 1 S dyy 26 0.060664 1 S dxx 6 0.032368 1 S s 34 -0.025298 1 S dxz Vector 19 Occ=0.000000D+00 E= 3.482404D-01 MO Center= -3.9D-14, -7.8D-15, 3.4D-14, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.401086 1 S s 5 -1.947213 1 S s 22 -1.647508 1 S s 37 -1.464630 1 S dzz 35 -1.398099 1 S dyy 32 -1.322432 1 S dxx 31 -0.259041 1 S dzz 29 -0.240114 1 S dyy 26 -0.220074 1 S dxx 33 -0.210548 1 S dxy Vector 20 Occ=0.000000D+00 E= 3.568126D-01 MO Center= -4.2D-17, 4.6D-16, -1.2D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.755539 1 S dxx 35 -0.731725 1 S dyy 33 0.438056 1 S dxy 26 0.164280 1 S dxx 29 -0.160224 1 S dyy 27 0.095707 1 S dxy 6 -0.055188 1 S s 36 -0.025290 1 S dyz Vector 21 Occ=0.000000D+00 E= 3.570230D-01 MO Center= -2.7D-16, 2.0D-16, 9.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.240433 1 S dxz 36 -0.928766 1 S dyz 28 0.270770 1 S dxz 30 -0.202791 1 S dyz 33 -0.028729 1 S dxy 37 -0.027848 1 S dzz Vector 22 Occ=0.000000D+00 E= 3.682692D-01 MO Center= -1.5D-15, -1.2D-15, -7.7D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.270033 1 S dxy 6 1.042447 1 S s 32 -0.636008 1 S dxx 5 -0.352846 1 S s 27 0.272335 1 S dxy 35 -0.263688 1 S dyy 22 -0.260385 1 S s 37 0.214895 1 S dzz 26 -0.129790 1 S dxx 31 0.052746 1 S dzz Vector 23 Occ=0.000000D+00 E= 1.310109D+00 MO Center= -4.6D-16, 1.5D-15, 2.0D-15, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.219650 1 S s 32 -3.035221 1 S dxx 35 -3.040908 1 S dyy 37 -3.048050 1 S dzz 5 1.785264 1 S s 4 -1.456794 1 S s 22 -0.990110 1 S s 26 -0.726567 1 S dxx 29 -0.713782 1 S dyy 31 -0.697733 1 S dzz Vector 24 Occ=0.000000D+00 E= 1.591608D+00 MO Center= -1.1D-15, -1.1D-15, -6.0D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.576464 1 S py 14 -1.428991 1 S py 16 1.180867 1 S px 20 -1.144259 1 S py 13 -1.070461 1 S px 19 -0.857076 1 S px 24 0.601118 1 S py 23 0.450261 1 S px 11 0.330300 1 S py 10 0.247435 1 S px Vector 25 Occ=0.000000D+00 E= 1.591792D+00 MO Center= 5.2D-16, 1.7D-15, -2.6D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.969433 1 S pz 15 -1.785134 1 S pz 21 -1.429494 1 S pz 25 0.750937 1 S pz 12 0.412608 1 S pz 9 0.172971 1 S pz 17 -0.030541 1 S py 14 0.027685 1 S py Vector 26 Occ=0.000000D+00 E= 1.624619D+00 MO Center= 5.3D-17, -7.7D-16, -1.1D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -1.568512 1 S px 13 1.430267 1 S px 17 1.174760 1 S py 19 1.127330 1 S px 14 -1.071162 1 S py 20 -0.844370 1 S py 23 -0.592200 1 S px 24 0.443548 1 S py 10 -0.330799 1 S px 11 0.247737 1 S py Vector 27 Occ=0.000000D+00 E= 2.032221D+00 MO Center= -1.2D-15, -1.7D-15, 1.0D-15, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.535494 1 S dyz 28 1.148013 1 S dxz 36 -0.948913 1 S dyz 34 -0.709418 1 S dxz Vector 28 Occ=0.000000D+00 E= 2.032280D+00 MO Center= -4.2D-16, -5.7D-16, 2.3D-16, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -0.957845 1 S dzz 27 0.921462 1 S dxy 29 0.614932 1 S dyy 37 0.592180 1 S dzz 33 -0.569428 1 S dxy 35 -0.379845 1 S dyy 26 0.343009 1 S dxx 32 -0.211779 1 S dxx 28 -0.031218 1 S dxz Vector 29 Occ=0.000000D+00 E= 2.060435D+00 MO Center= 6.2D-16, 2.6D-16, -4.7D-18, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.920438 1 S dxx 29 -0.920020 1 S dyy 32 -0.566016 1 S dxx 35 0.565364 1 S dyy 27 0.541313 1 S dxy 33 -0.332773 1 S dxy 30 -0.031456 1 S dyz Vector 30 Occ=0.000000D+00 E= 2.060545D+00 MO Center= 2.8D-16, -2.1D-16, 1.3D-15, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.535660 1 S dxz 30 -1.148112 1 S dyz 34 -0.944093 1 S dxz 36 0.705873 1 S dyz 27 -0.035707 1 S dxy 31 -0.035541 1 S dzz Vector 31 Occ=0.000000D+00 E= 2.070624D+00 MO Center= 2.2D-17, 3.4D-17, 8.7D-17, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.592466 1 S dxy 33 -0.977218 1 S dxy 31 0.590629 1 S dzz 26 -0.474626 1 S dxx 32 0.403762 1 S dxx 37 -0.249958 1 S dzz 6 -0.183512 1 S s 5 -0.120727 1 S s 35 0.116588 1 S dyy 4 0.056586 1 S s Vector 32 Occ=0.000000D+00 E= 3.678486D+00 MO Center= -1.8D-17, -5.3D-17, -1.3D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.879781 1 S s 6 4.864036 1 S s 4 -2.860333 1 S s 32 -2.849579 1 S dxx 35 -2.852232 1 S dyy 37 -2.855565 1 S dzz 26 -2.681291 1 S dxx 29 -2.678344 1 S dyy 31 -2.674640 1 S dzz 22 -0.555469 1 S s Vector 33 Occ=0.000000D+00 E= 1.211784D+01 MO Center= 1.4D-16, 1.1D-16, 1.3D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.065250 1 S s 3 -3.178238 1 S s 26 -2.278124 1 S dxx 29 -2.277724 1 S dyy 31 -2.277221 1 S dzz 6 2.218525 1 S s 4 1.929041 1 S s 32 -1.396066 1 S dxx 35 -1.396243 1 S dyy 37 -1.396465 1 S dzz Vector 34 Occ=0.000000D+00 E= 1.721315D+01 MO Center= -1.9D-17, 4.6D-17, -2.0D-18, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.101010 1 S py 8 -0.970526 1 S py 10 0.822388 1 S px 14 -0.751661 1 S py 7 -0.724924 1 S px 13 -0.561444 1 S px 17 0.451942 1 S py 16 0.337571 1 S px 20 -0.276715 1 S py 19 -0.206688 1 S px Vector 35 Occ=0.000000D+00 E= 1.721317D+01 MO Center= -1.1D-17, 1.8D-17, -2.1D-16, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.374011 1 S pz 9 -1.211171 1 S pz 15 -0.938042 1 S pz 18 0.564007 1 S pz 21 -0.345330 1 S pz 25 0.182670 1 S pz Vector 36 Occ=0.000000D+00 E= 1.723358D+01 MO Center= -2.1D-16, 1.3D-16, -4.9D-18, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.101121 1 S px 7 -0.970352 1 S px 11 -0.822298 1 S py 13 -0.752107 1 S px 8 0.724641 1 S py 14 0.561661 1 S py 16 0.451904 1 S px 17 -0.337476 1 S py 19 -0.276513 1 S px 20 0.206496 1 S py Vector 37 Occ=0.000000D+00 E= 1.943838D+02 MO Center= -6.0D-19, 2.4D-18, 1.3D-18, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.948122 1 S s 3 -1.729745 1 S s 1 -1.553336 1 S s 5 1.161075 1 S s 4 0.887000 1 S s 26 -0.552940 1 S dxx 29 -0.552938 1 S dyy 31 -0.552935 1 S dzz 6 0.520544 1 S s 32 -0.322158 1 S dxx DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-8.889905D+01 MO Center= 1.6D-19, 7.2D-21, -1.1D-19, r^2= 3.6D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.654162 1 S s 1 0.410957 1 S s Vector 2 Occ=1.000000D+00 E=-7.981301D+00 MO Center= 3.9D-16, -3.4D-16, 3.3D-16, r^2= 7.7D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.591817 1 S s 3 0.520902 1 S s 2 -0.320527 1 S s 1 -0.119594 1 S s 5 0.027190 1 S s Vector 3 Occ=1.000000D+00 E=-5.938870D+00 MO Center= 1.7D-16, 7.6D-17, -1.9D-17, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.567090 1 S py 10 0.423975 1 S px 8 0.302264 1 S py 7 0.225984 1 S px 14 0.047468 1 S py 13 0.035488 1 S px Vector 4 Occ=1.000000D+00 E=-5.938855D+00 MO Center= 4.9D-17, -3.6D-17, -3.2D-16, r^2= 6.9D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.707938 1 S pz 9 0.377338 1 S pz 15 0.059255 1 S pz Vector 5 Occ=1.000000D+00 E=-5.935079D+00 MO Center= -1.7D-16, 2.4D-16, 1.8D-17, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.566767 1 S px 11 -0.423645 1 S py 7 0.303037 1 S px 8 -0.226512 1 S py 13 0.046518 1 S px 14 -0.034772 1 S py Vector 6 Occ=1.000000D+00 E=-6.354159D-01 MO Center= 3.1D-16, 1.4D-15, -2.0D-16, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.681956 1 S s 4 -0.360265 1 S s 6 0.356913 1 S s 3 -0.230579 1 S s 2 0.105878 1 S s 32 0.055719 1 S dxx 35 0.049003 1 S dyy 37 0.040559 1 S dzz 1 0.037073 1 S s Vector 7 Occ=1.000000D+00 E=-2.668252D-01 MO Center= 1.6D-15, -1.6D-15, 2.4D-16, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.464043 1 S px 17 -0.345797 1 S py 19 0.294683 1 S px 13 0.232019 1 S px 20 -0.219301 1 S py 14 -0.172908 1 S py 10 -0.157987 1 S px 11 0.117723 1 S py 7 -0.083745 1 S px 8 0.062401 1 S py Vector 8 Occ=0.000000D+00 E=-1.790144D-01 MO Center= 2.6D-17, 4.6D-17, -4.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.448103 1 S py 16 0.333748 1 S px 20 0.311367 1 S py 19 0.232248 1 S px 14 0.220201 1 S py 13 0.164002 1 S px 11 -0.152694 1 S py 10 -0.113738 1 S px 8 -0.081065 1 S py 7 -0.060384 1 S px Vector 9 Occ=0.000000D+00 E=-1.787472D-01 MO Center= -4.6D-16, 1.7D-17, 1.0D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.558913 1 S pz 21 0.387832 1 S pz 15 0.274645 1 S pz 12 -0.190432 1 S pz 9 -0.101100 1 S pz Vector 10 Occ=0.000000D+00 E= 1.739114D-02 MO Center= 4.4D-15, -7.3D-15, -1.0D-14, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -1.625787 1 S s 6 1.516395 1 S s 32 -0.197121 1 S dxx 35 -0.195725 1 S dyy 37 -0.193997 1 S dzz 4 -0.166490 1 S s 5 0.099516 1 S s 3 -0.070526 1 S s 31 -0.034729 1 S dzz 26 -0.034349 1 S dxx Vector 11 Occ=0.000000D+00 E= 5.232312D-02 MO Center= -6.3D-15, 4.6D-15, 2.9D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.319339 1 S px 24 -0.970682 1 S py 19 -0.677420 1 S px 20 0.498191 1 S py 16 -0.115445 1 S px 13 -0.099522 1 S px 17 0.084725 1 S py 14 0.073156 1 S py 10 0.054287 1 S px 11 -0.039879 1 S py Vector 12 Occ=0.000000D+00 E= 6.020653D-02 MO Center= 1.9D-15, 2.6D-15, 1.4D-18, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.354143 1 S py 23 0.996667 1 S px 20 -0.739517 1 S py 19 -0.544502 1 S px 17 -0.112325 1 S py 14 -0.104366 1 S py 16 -0.082847 1 S px 13 -0.076866 1 S px 11 0.057374 1 S py 10 0.042279 1 S px Vector 13 Occ=0.000000D+00 E= 6.040344D-02 MO Center= 1.1D-16, -1.6D-16, 1.0D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.681871 1 S pz 21 -0.919288 1 S pz 18 -0.138917 1 S pz 15 -0.129563 1 S pz 12 0.071185 1 S pz 9 0.036292 1 S pz Vector 14 Occ=0.000000D+00 E= 3.237030D-01 MO Center= 4.2D-14, -3.0D-14, -1.2D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.144478 1 S px 20 -1.574035 1 S py 23 -1.419845 1 S px 24 1.042192 1 S py 16 -0.818955 1 S px 17 0.600768 1 S py 13 -0.115244 1 S px 10 0.101450 1 S px 14 0.084543 1 S py 11 -0.074398 1 S py Vector 15 Occ=0.000000D+00 E= 3.369282D-01 MO Center= -2.0D-14, -2.7D-14, 1.5D-16, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 2.123263 1 S py 19 1.558508 1 S px 24 -1.388290 1 S py 23 -1.018996 1 S px 17 -0.834963 1 S py 16 -0.613206 1 S px 14 -0.119613 1 S py 11 0.105683 1 S py 13 -0.087837 1 S px 10 0.077635 1 S px Vector 16 Occ=0.000000D+00 E= 3.372861D-01 MO Center= 1.9D-15, -1.6D-15, 6.7D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.633107 1 S pz 25 -1.721125 1 S pz 18 -1.035587 1 S pz 15 -0.148433 1 S pz 12 0.131105 1 S pz 9 0.075784 1 S pz 20 -0.040133 1 S py 19 0.028566 1 S px 24 0.026230 1 S py Vector 17 Occ=0.000000D+00 E= 3.647486D-01 MO Center= -2.0D-14, 6.1D-14, -5.6D-15, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.557354 1 S s 5 -1.951516 1 S s 22 -1.638569 1 S s 37 -1.484699 1 S dzz 35 -1.458993 1 S dyy 32 -1.437346 1 S dxx 31 -0.260476 1 S dzz 29 -0.255966 1 S dyy 26 -0.252127 1 S dxx 3 0.125472 1 S s Vector 18 Occ=0.000000D+00 E= 4.067731D-01 MO Center= -2.2D-16, 1.3D-16, -5.0D-18, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.760271 1 S dxx 35 -0.738889 1 S dyy 33 0.413511 1 S dxy 26 0.161366 1 S dxx 29 -0.157188 1 S dyy 27 0.087852 1 S dxy Vector 19 Occ=0.000000D+00 E= 4.069930D-01 MO Center= -1.2D-15, 8.6D-16, -7.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.248683 1 S dxz 36 -0.925508 1 S dyz 28 0.265421 1 S dxz 30 -0.196760 1 S dyz 33 -0.033287 1 S dxy 37 -0.029472 1 S dzz Vector 20 Occ=0.000000D+00 E= 4.083258D-01 MO Center= -1.9D-15, -1.8D-15, -1.8D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 1.303842 1 S dxy 32 -0.469454 1 S dxx 37 0.368057 1 S dzz 6 0.338473 1 S s 27 0.277966 1 S dxy 35 -0.121370 1 S dyy 26 -0.095836 1 S dxx 5 -0.089670 1 S s 31 0.082760 1 S dzz 22 -0.078550 1 S s Vector 21 Occ=0.000000D+00 E= 4.219324D-01 MO Center= 1.0D-17, 3.5D-17, -7.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.248828 1 S dyz 34 0.925683 1 S dxz 30 0.266584 1 S dyz 28 0.197570 1 S dxz Vector 22 Occ=0.000000D+00 E= 4.220471D-01 MO Center= -1.3D-16, -2.5D-16, 2.2D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.776825 1 S dzz 33 0.735714 1 S dxy 35 0.504738 1 S dyy 32 0.281630 1 S dxx 31 -0.165987 1 S dzz 27 0.157042 1 S dxy 29 0.107672 1 S dyy 26 0.060024 1 S dxx 34 -0.025023 1 S dxz Vector 23 Occ=0.000000D+00 E= 1.340909D+00 MO Center= 1.7D-15, -1.3D-16, 2.7D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 7.138129 1 S s 32 -3.029394 1 S dxx 35 -3.030096 1 S dyy 37 -3.030966 1 S dzz 5 1.851629 1 S s 4 -1.462982 1 S s 22 -0.973048 1 S s 26 -0.720464 1 S dxx 29 -0.720503 1 S dyy 31 -0.720568 1 S dzz Vector 24 Occ=0.000000D+00 E= 1.639827D+00 MO Center= -2.7D-15, 1.4D-15, -3.7D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 -1.577951 1 S px 13 1.442390 1 S px 17 1.154928 1 S py 19 1.128388 1 S px 14 -1.055610 1 S py 20 -0.825902 1 S py 23 -0.592425 1 S px 24 0.433615 1 S py 10 -0.333791 1 S px 11 0.244263 1 S py Vector 25 Occ=0.000000D+00 E= 1.645646D+00 MO Center= -4.8D-16, -2.0D-16, -5.8D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 -1.574540 1 S py 14 1.443598 1 S py 16 -1.152505 1 S px 20 1.125411 1 S py 13 1.056760 1 S px 19 0.823744 1 S px 24 -0.590058 1 S py 23 -0.431892 1 S px 11 -0.335133 1 S py 10 -0.245349 1 S px Vector 26 Occ=0.000000D+00 E= 1.645842D+00 MO Center= -1.3D-15, -1.4D-15, -4.1D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -1.951032 1 S pz 15 1.788750 1 S pz 21 1.394518 1 S pz 25 -0.731117 1 S pz 12 -0.415258 1 S pz 9 -0.175360 1 S pz 17 0.028994 1 S py 14 -0.026585 1 S py Vector 27 Occ=0.000000D+00 E= 2.088680D+00 MO Center= 9.0D-16, 1.1D-15, 1.1D-15, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 30 1.522739 1 S dyz 28 1.168701 1 S dxz 36 -0.931355 1 S dyz 34 -0.714763 1 S dxz Vector 28 Occ=0.000000D+00 E= 2.088737D+00 MO Center= 5.6D-16, 6.7D-16, 1.5D-15, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -0.953519 1 S dzz 27 0.944571 1 S dxy 29 0.603581 1 S dyy 37 0.583531 1 S dzz 33 -0.577707 1 S dxy 35 -0.368908 1 S dyy 26 0.350212 1 S dxx 32 -0.213905 1 S dxx 28 -0.032503 1 S dxz Vector 29 Occ=0.000000D+00 E= 2.090391D+00 MO Center= 8.2D-16, 6.8D-16, -7.4D-19, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 -0.928066 1 S dyy 26 0.919633 1 S dxx 35 0.566964 1 S dyy 32 -0.561945 1 S dxx 27 0.520834 1 S dxy 33 -0.318215 1 S dxy 30 -0.032971 1 S dyz Vector 30 Occ=0.000000D+00 E= 2.090510D+00 MO Center= 5.3D-18, -9.0D-18, 1.4D-15, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.522086 1 S dxz 30 -1.168165 1 S dyz 34 -0.930028 1 S dxz 36 0.713825 1 S dyz 31 -0.036929 1 S dzz 27 -0.036132 1 S dxy Vector 31 Occ=0.000000D+00 E= 2.093159D+00 MO Center= -3.1D-16, -1.9D-16, 6.6D-16, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.587849 1 S dxy 33 -0.970798 1 S dxy 31 0.571560 1 S dzz 26 -0.501808 1 S dxx 37 -0.333583 1 S dzz 32 0.322694 1 S dxx 28 0.050405 1 S dxz 29 -0.046396 1 S dyy 35 0.044277 1 S dyy 30 -0.038396 1 S dyz Vector 32 Occ=0.000000D+00 E= 3.715800D+00 MO Center= -5.0D-17, -6.4D-17, 5.4D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 7.874838 1 S s 6 4.834892 1 S s 4 -2.859311 1 S s 32 -2.839536 1 S dxx 35 -2.840094 1 S dyy 37 -2.840790 1 S dzz 26 -2.675120 1 S dxx 29 -2.673496 1 S dyy 31 -2.671461 1 S dzz 22 -0.551622 1 S s Vector 33 Occ=0.000000D+00 E= 1.214729D+01 MO Center= -4.4D-17, -9.3D-17, 3.0D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 5.068707 1 S s 3 -3.177452 1 S s 26 -2.279222 1 S dxx 29 -2.279540 1 S dyy 31 -2.279941 1 S dzz 6 2.216947 1 S s 4 1.928167 1 S s 32 -1.395987 1 S dxx 35 -1.395933 1 S dyy 37 -1.395864 1 S dzz Vector 34 Occ=0.000000D+00 E= 1.724242D+01 MO Center= 1.3D-16, 2.8D-16, 3.0D-18, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.080273 1 S py 8 -0.952509 1 S py 10 0.849100 1 S px 7 -0.748658 1 S px 14 -0.738542 1 S py 13 -0.580485 1 S px 17 0.443519 1 S py 16 0.348600 1 S px 20 -0.271302 1 S py 19 -0.213240 1 S px Vector 35 Occ=0.000000D+00 E= 1.724245D+01 MO Center= -9.0D-18, 1.8D-17, -7.6D-16, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.373743 1 S pz 9 -1.211258 1 S pz 15 -0.939174 1 S pz 18 0.564007 1 S pz 21 -0.345004 1 S pz 25 0.182475 1 S pz Vector 36 Occ=0.000000D+00 E= 1.724269D+01 MO Center= 5.5D-17, -4.0D-17, -1.0D-17, r^2= 2.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.080511 1 S px 7 -0.952216 1 S px 11 -0.849067 1 S py 8 0.748272 1 S py 13 -0.738420 1 S px 14 0.580264 1 S py 16 0.443476 1 S px 17 -0.348492 1 S py 19 -0.271265 1 S px 20 0.213165 1 S py Vector 37 Occ=0.000000D+00 E= 1.943949D+02 MO Center= 2.7D-18, 3.6D-18, 4.5D-19, r^2= 3.1D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.948140 1 S s 3 -1.729766 1 S s 1 -1.553325 1 S s 5 1.161156 1 S s 4 0.887025 1 S s 26 -0.552978 1 S dxx 29 -0.552982 1 S dyy 31 -0.552987 1 S dzz 6 0.520540 1 S s 32 -0.322165 1 S dxx alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 8 9 7 10 overlap 1.000 1.000 1.000 1.000 1.000 0.999 0.994 0.994 1.000 0.999 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 15 16 14 21 22 17 18 overlap 0.998 0.994 0.995 0.996 0.996 0.999 1.000 1.000 0.992 1.000 alpha 21 22 23 24 25 26 27 28 29 30 beta 19 20 23 25 26 24 27 28 29 30 overlap 1.000 0.991 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 beta 31 32 33 34 35 36 37 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 2.0035 (Exact = 2.0000) Task times cpu: 2.1s wall: 2.2s 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-S1-94350.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 0.25166681371525362 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-S1-94350.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 0.87097815082644958 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-S1-94350.movecs Output is written to : homo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 7 is plotted max element 0.24740857666852792 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-S1-94350.movecs Output is written to : lumo-beta.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : BETA The orbital 8 is plotted max element 0.24014042184863293 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: 1533 1533 1.30e+05 4425 1359 0 0 5769 number of processes/call 1.01e+00 1.15e+00 1.34e+00 0.00e+00 0.00e+00 bytes total: 3.64e+07 1.04e+07 1.47e+07 0.00e+00 0.00e+00 4.62e+04 bytes remote: 1.06e+06 5.25e+05 9.69e+05 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 55 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: 13.8s wall: 14.4s # MYMACHINENAME: Eric Bylaska - we24365 :MYMACHINENAME