nwout file for Id=80659 bylaska@archive.emsl.pnl.gov:chemdb2/84/85/nwchemarrows-2025-2-10-20-2-187440.out-24011-2025-2-10-20:41:16 argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw ============================== echo of input deck ============================== permanent_dir /home/bylaska/Projects/Work/RUNARROWS scratch_dir /home/bylaska/Projects/Work/RUNARROWS ######################### START NWCHEM INPUT DECK - NWJOB 84444 ######################## # # NWChemJobId: 5ac4619149db98580e4367f8 # # NWChem Input Generation (tnt_submit5) - The current time is Tue Apr 3 22:24:13 2018 # - adding tag osmiles:[CH2]:osmiles to input deck. # # - pubchem_synonyms = ['methane', 'Methyl hydride', 'Marsh gas', 'Biogas', 'Fire Damp', '74-82-8', 'R 50 (refrigerant)', 'methan', 'metano', '(11c)methane', 'HSDB 167', 'Methane in gaseus state', 'Natural gas', 'tetrahydridocarbon', 'UNII-OP0UW79H66', ' # # - queue_number = 84444 # - mformula = C1H2 # - name = [CH2] # - smiles = [CH2] # - csmiles = [CH2] # - InChI = InChI=1S/CH2/h1H2 # - InChIKey = HZVOZRGWRWCICA-UHFFFAOYSA-N # - pubchem_cid = 297 # - pubchem_smiles = C # - pubchem_iupac = methane # - pubchem_synonym0 = methane # - 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 = 1 # - 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 # # # # # # H H # # # # # __ __ # \__ _/ # \_ __/ # \__ _/ # \__ __/ # \_ __/ # \__ _/ # \__ __/ # \_ .._/ # \_/ # # # # # title "swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky " #vtag= osmiles:[CH2]:osmiles echo start dft-b3lyp-C1H2-84444 memory 1900 mb charge 0 geometry units angstroms print xyz noautosym C -5.46865 1.02557 -1.14437 H -5.27681 1.57956 -2.07135 H -4.59540 1.23117 -0.51034 end basis "ao basis" cartesian print C library "6-311++G(2d,2p)" H library "6-311++G(2d,2p)" end dft direct noio grid nodisk mult 1 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 2.096000 1.172000 1.172000 end task dft energy ignore ### Generating HOMO and LUMO Gaussian cube files ### dplot TITLE HOMO_Orbital vectors dft-b3lyp-C1H2-84444.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 4 gaussian output homo-restricted.cube end task dplot dplot TITLE LUMO_Orbital vectors dft-b3lyp-C1H2-84444.movecs LimitXYZ -15.0 15.0 96 -15.0 15.0 96 -15.0 15.0 96 spin total orbitals view 1 5 gaussian output lumo-restricted.cube end task dplot ######################### END NWCHEM INPUT DECK - NWJOB 84444 ######################## ================================================================================ 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 = we20961 program = /home/bylaska/bin/nwchem date = Tue Apr 3 22:29:04 2018 compiled = Sun_Mar_11_17:03:11_2018 source = /home/bylaska/nwchem-releases/nwchem nwchem branch = Development nwchem revision = 29635 ga revision = N/A input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw prefix = dft-b3lyp-C1H2-84444. data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C1H2-84444.db status = startup nproc = 2 time left = -1s Memory information ------------------ heap = 62259194 doubles = 475.0 Mbytes stack = 62259199 doubles = 475.0 Mbytes global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack) total = 249036793 doubles = 1900.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = /home/bylaska/Projects/Work/RUNARROWS 0 scratch = /home/bylaska/Projects/Work/RUNARROWS NWChem Input Module ------------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky ----------------------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) ------ auto-z ------ no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.13313625 -0.09494875 0.03661875 2 H 1.0000 0.05870375 0.45904125 -0.89036125 3 H 1.0000 0.74011375 0.11065125 0.67064875 Atomic Mass ----------- C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 6.0894002039 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.09681 2 Stretch 1 3 1.09856 3 Bend 2 1 3 104.72714 XYZ format geometry ------------------- 3 geometry C -0.13313625 -0.09494875 0.03661875 H 0.05870375 0.45904125 -0.89036125 H 0.74011375 0.11065125 0.67064875 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 C | 2.07268 | 1.09681 3 H | 1 C | 2.07597 | 1.09856 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 C | 3 H | 104.73 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.56324000E+03 0.001967 1 S 6.82024000E+02 0.015231 1 S 1.54973000E+02 0.076127 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 4 S 4.83456000E-01 1.000000 5 P 4.83456000E-01 1.000000 6 S 1.45585000E-01 1.000000 7 P 1.45585000E-01 1.000000 8 S 4.38000000E-02 1.000000 9 P 4.38000000E-02 1.000000 10 D 1.25200000E+00 1.000000 11 D 3.13000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 2 S 3.25840000E-01 1.000000 3 S 1.02741000E-01 1.000000 4 S 3.60000000E-02 1.000000 5 P 1.50000000E+00 1.000000 6 P 3.75000000E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Deleted DRIVER restart files NWChem Geometry Optimization ---------------------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky no constraints, skipping 0.0000000000000000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 energy precision (eprec) = 5.0D-06 maximum number of steps (nptopt) = 50 initial hessian option (inhess) = 0 line search option (linopt) = 1 hessian update option (modupd) = 1 saddle point option (modsad) = 0 initial eigen-mode to follow (moddir) = 0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F source of zmatrix = autoz ------------------- Energy Minimization ------------------- Names of Z-matrix variables 1 2 3 Variables with the same non-blank name are constrained to be equal Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.13313625 -0.09494875 0.03661875 2 H 1.0000 0.05870375 0.45904125 -0.89036125 3 H 1.0000 0.74011375 0.11065125 0.67064875 Atomic Mass ----------- C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 6.0894002039 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 8 Alpha electrons : 4 Beta electrons : 4 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 49 number of shells: 23 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. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 139 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: -38.66875420 Non-variational initial energy ------------------------------ Total energy = -38.727977 1-e energy = -63.089968 2-e energy = 18.272591 HOMO = -0.250384 LUMO = -0.142366 Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62257154 Stack Space remaining (MW): 62.26 62258788 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -39.1329215161 -4.52D+01 5.34D-03 1.98D-01 0.5 d= 0,ls=0.0,diis 2 -39.1441130494 -1.12D-02 4.22D-03 4.09D-02 0.8 d= 0,ls=0.0,diis 3 -39.1485439485 -4.43D-03 1.41D-03 8.38D-03 1.1 d= 0,ls=0.0,diis 4 -39.1497201920 -1.18D-03 1.35D-04 7.47D-05 1.4 d= 0,ls=0.0,diis 5 -39.1497313502 -1.12D-05 1.22D-05 1.68D-07 1.7 d= 0,ls=0.0,diis 6 -39.1497313879 -3.77D-08 1.28D-06 8.61D-10 2.0 Total DFT energy = -39.149731387918 One electron energy = -63.732988930876 Coulomb energy = 24.543361777987 Exchange-Corr. energy = -6.049504438919 Nuclear repulsion energy = 6.089400203890 Numeric. integr. density = 8.000001989428 Total iterative time = 1.8s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.024656D+01 MO Center= -1.3D-01, -9.5D-02, 3.7D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565036 1 C s 2 0.454431 1 C s 10 0.049804 1 C s 6 0.028917 1 C s Vector 2 Occ=2.000000D+00 E=-6.789060D-01 MO Center= 1.6D-01, 1.1D-01, -4.5D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474205 1 C s 10 0.222305 1 C s 2 -0.163747 1 C s 31 0.132618 2 H s 41 0.132265 3 H s 30 0.116694 2 H s 40 0.116154 3 H s 1 -0.108199 1 C s 7 0.083630 1 C px 8 0.059855 1 C py Vector 3 Occ=2.000000D+00 E=-4.243409D-01 MO Center= 1.4D-01, 9.7D-02, -3.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.265620 1 C pz 31 -0.217906 2 H s 41 0.218285 3 H s 5 0.193666 1 C pz 13 0.156095 1 C pz 30 -0.152416 2 H s 40 0.152517 3 H s 7 0.115780 1 C px 32 -0.108412 2 H s 42 0.108638 3 H s Vector 4 Occ=2.000000D+00 E=-2.582245D-01 MO Center= -3.2D-01, -2.3D-01, 8.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.341020 1 C s 6 0.286473 1 C s 7 -0.259952 1 C px 11 -0.232078 1 C px 3 -0.186439 1 C px 8 -0.185539 1 C py 12 -0.165630 1 C py 14 0.164353 1 C s 4 -0.133098 1 C py 31 -0.125092 2 H s Vector 5 Occ=0.000000D+00 E=-1.424813D-01 MO Center= -8.8D-02, -6.3D-02, 2.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.349979 1 C py 8 0.306104 1 C py 11 -0.203659 1 C px 4 0.201966 1 C py 7 -0.178127 1 C px 13 0.167010 1 C pz 9 0.146073 1 C pz 16 0.124367 1 C py 3 -0.117527 1 C px 5 0.096378 1 C pz Vector 6 Occ=0.000000D+00 E=-6.856418D-03 MO Center= 8.2D-01, 5.9D-01, -2.3D-01, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.358835 1 C s 33 -1.611674 2 H s 43 -1.610618 3 H s 15 0.351161 1 C px 6 0.275948 1 C s 16 0.250478 1 C py 32 -0.142148 2 H s 42 -0.142713 3 H s 10 -0.107210 1 C s 17 -0.096671 1 C pz Vector 7 Occ=0.000000D+00 E= 3.203985D-02 MO Center= 9.4D-01, 6.7D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.337843 2 H s 43 -3.332605 3 H s 17 0.954512 1 C pz 15 0.415954 1 C px 16 -0.213442 1 C py 9 0.091528 1 C pz 32 -0.085691 2 H s 42 0.085158 3 H s 5 0.075638 1 C pz 31 -0.056934 2 H s Vector 8 Occ=0.000000D+00 E= 7.155991D-02 MO Center= -9.4D-01, -6.7D-01, 2.6D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.362198 1 C s 15 1.113622 1 C px 16 0.795486 1 C py 32 -0.431210 2 H s 42 -0.431031 3 H s 17 -0.308990 1 C pz 11 -0.285591 1 C px 6 -0.283411 1 C s 14 0.275904 1 C s 33 -0.254988 2 H s Vector 9 Occ=0.000000D+00 E= 7.833853D-02 MO Center= -1.3D-01, -9.3D-02, 3.6D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.955446 1 C py 15 -0.555990 1 C px 17 0.455940 1 C pz 12 -0.410082 1 C py 11 0.238634 1 C px 13 -0.195691 1 C pz 8 -0.133714 1 C py 4 -0.109985 1 C py 7 0.077810 1 C px 3 0.064002 1 C px Vector 10 Occ=0.000000D+00 E= 9.992512D-02 MO Center= -6.8D-01, -4.9D-01, 1.9D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.457352 2 H s 43 -3.439838 3 H s 17 2.863732 1 C pz 15 1.246740 1 C px 32 1.098333 2 H s 42 -1.102150 3 H s 16 -0.641074 1 C py 13 0.105765 1 C pz 30 0.056879 2 H s 40 -0.057146 3 H s Vector 11 Occ=0.000000D+00 E= 1.160412D-01 MO Center= 7.2D-01, 5.1D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.936169 1 C s 33 -4.055551 2 H s 43 -4.059044 3 H s 10 -2.895668 1 C s 15 1.697726 1 C px 16 1.209776 1 C py 32 -0.612102 2 H s 42 -0.611576 3 H s 6 0.574034 1 C s 29 0.467999 1 C dzz Vector 12 Occ=0.000000D+00 E= 1.546737D-01 MO Center= 4.8D-01, 3.3D-01, -1.2D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.476397 1 C s 10 3.449269 1 C s 42 -2.938707 3 H s 32 -2.919862 2 H s 11 1.026366 1 C px 15 0.818177 1 C px 12 0.727903 1 C py 16 0.594944 1 C py 33 -0.475038 2 H s 43 -0.391951 3 H s Vector 13 Occ=0.000000D+00 E= 1.735549D-01 MO Center= 7.3D-01, 5.3D-01, -2.2D-01, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 4.078836 2 H s 43 -4.077396 3 H s 32 -2.069905 2 H s 42 2.016890 3 H s 17 1.717669 1 C pz 13 -1.407371 1 C pz 15 0.755926 1 C px 11 -0.603447 1 C px 16 -0.379786 1 C py 31 -0.379059 2 H s Vector 14 Occ=0.000000D+00 E= 4.104512D-01 MO Center= -1.6D-01, -1.2D-01, 4.8D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -1.818033 3 H s 32 1.800720 2 H s 17 1.457861 1 C pz 31 -1.182011 2 H s 41 1.183237 3 H s 13 -0.837944 1 C pz 33 0.764437 2 H s 43 -0.756799 3 H s 15 0.636054 1 C px 11 -0.361697 1 C px Vector 15 Occ=0.000000D+00 E= 4.517846D-01 MO Center= -1.3D-01, -9.2D-02, 3.9D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.719701 1 C s 6 -3.192679 1 C s 32 -1.849287 2 H s 42 -1.850469 3 H s 24 -1.746091 1 C dxx 27 -1.689385 1 C dyy 29 -1.661836 1 C dzz 31 1.052066 2 H s 41 1.042067 3 H s 14 -0.959418 1 C s Vector 16 Occ=0.000000D+00 E= 4.783057D-01 MO Center= 2.1D-01, 1.5D-01, -5.9D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.321337 1 C s 14 -7.447573 1 C s 6 -3.334981 1 C s 33 2.371821 2 H s 43 2.354965 3 H s 29 -1.934751 1 C dzz 24 -1.727052 1 C dxx 27 -1.647590 1 C dyy 15 -1.157392 1 C px 42 0.885842 3 H s Vector 17 Occ=0.000000D+00 E= 5.276415D-01 MO Center= 1.5D-01, 1.0D-01, -4.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.188840 1 C s 32 -2.309997 2 H s 42 -2.312463 3 H s 11 2.228455 1 C px 12 1.585967 1 C py 14 -1.244986 1 C s 6 -1.048643 1 C s 43 1.002353 3 H s 33 0.982324 2 H s 41 -0.764704 3 H s Vector 18 Occ=0.000000D+00 E= 5.403415D-01 MO Center= -8.9D-02, -7.2D-02, 4.4D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.300410 1 C py 11 -0.756731 1 C px 8 -0.736890 1 C py 13 0.620556 1 C pz 16 -0.575111 1 C py 7 0.428809 1 C px 9 -0.351644 1 C pz 15 0.334667 1 C px 17 -0.274443 1 C pz 4 -0.209686 1 C py Vector 19 Occ=0.000000D+00 E= 5.427651D-01 MO Center= 1.5D-01, 1.2D-01, -6.1D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.548559 1 C dyz 48 0.361899 3 H py 38 -0.357630 2 H py 25 0.345787 1 C dxy 29 0.293570 1 C dzz 26 -0.231757 1 C dxz 47 -0.210595 3 H px 37 0.208111 2 H px 49 0.172698 3 H pz 39 -0.170661 2 H pz Vector 20 Occ=0.000000D+00 E= 5.647527D-01 MO Center= 3.9D-02, 2.8D-02, -1.1D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.270580 1 C s 42 -1.041071 3 H s 10 -0.960546 1 C s 32 -0.957802 2 H s 25 0.667799 1 C dxy 33 -0.647305 2 H s 31 0.545791 2 H s 43 -0.540049 3 H s 15 0.511945 1 C px 41 0.508892 3 H s Vector 21 Occ=0.000000D+00 E= 5.707642D-01 MO Center= 1.6D-01, 1.2D-01, -5.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.304235 1 C pz 33 -2.940137 2 H s 43 2.954578 3 H s 32 2.506117 2 H s 42 -2.447830 3 H s 17 -1.595948 1 C pz 11 1.439839 1 C px 41 -1.030798 3 H s 31 1.019586 2 H s 26 0.909054 1 C dxz Vector 22 Occ=0.000000D+00 E= 5.970219D-01 MO Center= -7.6D-02, -5.4D-02, 2.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.506078 1 C dyy 26 0.452569 1 C dxz 12 -0.422653 1 C py 24 -0.412035 1 C dxx 25 0.413569 1 C dxy 38 0.325541 2 H py 48 0.324291 3 H py 11 0.245949 1 C px 13 -0.201690 1 C pz 37 -0.189438 2 H px Vector 23 Occ=0.000000D+00 E= 8.990759D-01 MO Center= 3.2D-01, 2.3D-01, -8.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.883204 1 C pz 37 -0.882164 2 H px 49 -0.723798 3 H pz 48 0.581650 3 H py 47 0.405991 3 H px 11 0.387565 1 C px 39 -0.366267 2 H pz 38 -0.338564 2 H py 43 0.301479 3 H s 33 -0.299069 2 H s Vector 24 Occ=0.000000D+00 E= 9.018090D-01 MO Center= 5.6D-03, 3.6D-03, -7.9D-04, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.158990 1 C s 31 -1.430897 2 H s 41 -1.431841 3 H s 14 -1.225776 1 C s 27 -1.197464 1 C dyy 6 -1.179724 1 C s 28 -1.147357 1 C dyz 11 1.082919 1 C px 26 1.031973 1 C dxz 25 0.966315 1 C dxy Vector 25 Occ=0.000000D+00 E= 1.021962D+00 MO Center= 6.5D-02, 3.9D-02, -2.4D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.520106 1 C dyz 25 0.975257 1 C dxy 48 -0.849338 3 H py 38 0.817678 2 H py 29 0.808299 1 C dzz 26 -0.621377 1 C dxz 47 0.494244 3 H px 37 -0.475821 2 H px 24 -0.444237 1 C dxx 49 -0.405304 3 H pz Vector 26 Occ=0.000000D+00 E= 1.036903D+00 MO Center= 1.8D-01, 1.4D-01, -6.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.932383 2 H py 27 0.910923 1 C dyy 48 -0.900030 3 H py 26 0.819847 1 C dxz 12 0.798568 1 C py 24 -0.728530 1 C dxx 25 0.721867 1 C dxy 37 0.542570 2 H px 47 0.523743 3 H px 11 -0.464700 1 C px Vector 27 Occ=0.000000D+00 E= 1.061810D+00 MO Center= -4.7D-02, -3.4D-02, 1.3D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.938120 2 H s 41 -1.925804 3 H s 26 1.838887 1 C dxz 28 1.627416 1 C dyz 13 1.583281 1 C pz 24 0.912629 1 C dxx 11 0.686251 1 C px 17 -0.628104 1 C pz 42 0.584461 3 H s 29 -0.581332 1 C dzz Vector 28 Occ=0.000000D+00 E= 1.233446D+00 MO Center= -1.4D-02, -1.0D-02, 3.5D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.051886 1 C dxy 10 2.010649 1 C s 26 -1.522454 1 C dxz 29 -1.348343 1 C dzz 11 1.251615 1 C px 37 -1.233447 2 H px 49 1.079558 3 H pz 12 0.893048 1 C py 48 -0.803873 3 H py 24 0.602104 1 C dxx Vector 29 Occ=0.000000D+00 E= 1.373161D+00 MO Center= -4.4D-01, -3.2D-01, 1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.899985 1 C s 6 -4.881125 1 C s 29 -4.359836 1 C dzz 24 -3.681298 1 C dxx 41 3.115896 3 H s 27 -3.095410 1 C dyy 31 3.105534 2 H s 14 -3.023959 1 C s 39 1.570965 2 H pz 47 -1.525231 3 H px Vector 30 Occ=0.000000D+00 E= 1.420149D+00 MO Center= 1.7D-01, 1.0D-01, -6.7D-03, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -3.534215 3 H s 31 3.503043 2 H s 13 3.215083 1 C pz 26 2.449247 1 C dxz 28 2.137430 1 C dyz 42 -2.072301 3 H s 32 1.992381 2 H s 9 1.899319 1 C pz 39 1.848146 2 H pz 47 1.799599 3 H px Vector 31 Occ=0.000000D+00 E= 1.445883D+00 MO Center= 3.4D-01, 2.6D-01, -1.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.982623 1 C s 27 -2.143450 1 C dyy 32 -1.898395 2 H s 24 -1.816055 1 C dxx 42 -1.801093 3 H s 14 -1.733684 1 C s 31 -1.557478 2 H s 41 -1.388469 3 H s 29 -1.319779 1 C dzz 11 1.208006 1 C px Vector 32 Occ=0.000000D+00 E= 2.483374D+00 MO Center= 2.4D-01, 1.9D-01, -9.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.729795 2 H s 41 -2.561838 3 H s 30 -1.144630 2 H s 40 1.085324 3 H s 13 1.051647 1 C pz 39 0.840947 2 H pz 9 0.814904 1 C pz 47 0.750819 3 H px 17 -0.644664 1 C pz 49 0.545389 3 H pz Vector 33 Occ=0.000000D+00 E= 2.516957D+00 MO Center= 2.8D-01, 1.9D-01, -4.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.090717 3 H s 31 2.944661 2 H s 10 -2.367923 1 C s 14 2.338355 1 C s 11 -1.160935 1 C px 40 -1.137137 3 H s 30 -1.075485 2 H s 6 -0.837448 1 C s 12 -0.812689 1 C py 43 -0.756686 3 H s Vector 34 Occ=0.000000D+00 E= 2.667046D+00 MO Center= -1.0D-01, -7.1D-02, 2.7D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.266403 1 C py 4 -1.046783 1 C py 7 -0.736942 1 C px 3 0.609141 1 C px 9 0.604328 1 C pz 12 -0.567548 1 C py 5 -0.499525 1 C pz 11 0.330266 1 C px 13 -0.270834 1 C pz 16 0.207414 1 C py Vector 35 Occ=0.000000D+00 E= 3.046663D+00 MO Center= 1.5D-02, 1.0D-02, -3.6D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 2.355544 3 H s 31 2.309944 2 H s 6 -1.534762 1 C s 29 -1.351534 1 C dzz 7 -1.285739 1 C px 26 -0.970116 1 C dxz 8 -0.911697 1 C py 20 0.742016 1 C dxz 39 0.715332 2 H pz 28 0.643009 1 C dyz Vector 36 Occ=0.000000D+00 E= 3.086703D+00 MO Center= 3.2D-02, 2.2D-02, -7.4D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.095478 2 H s 41 -2.014719 3 H s 26 1.388988 1 C dxz 28 1.244365 1 C dyz 9 1.046574 1 C pz 13 0.939625 1 C pz 20 -0.824228 1 C dxz 22 -0.728728 1 C dyz 24 0.680859 1 C dxx 29 -0.465558 1 C dzz Vector 37 Occ=0.000000D+00 E= 3.114597D+00 MO Center= -4.8D-02, -3.3D-02, 1.0D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.115667 1 C dyz 19 0.699338 1 C dxy 23 0.598268 1 C dzz 28 -0.597987 1 C dyz 20 -0.476154 1 C dxz 25 -0.375085 1 C dxy 29 -0.320591 1 C dzz 18 -0.309004 1 C dxx 21 -0.289264 1 C dyy 35 -0.290374 2 H py Vector 38 Occ=0.000000D+00 E= 3.168446D+00 MO Center= -9.0D-02, -6.5D-02, 2.7D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.816466 1 C dyy 20 0.726941 1 C dxz 19 0.680975 1 C dxy 18 -0.672749 1 C dxx 27 -0.417702 1 C dyy 26 -0.371828 1 C dxz 25 -0.348697 1 C dxy 24 0.344358 1 C dxx 45 0.231280 3 H py 35 0.224900 2 H py Vector 39 Occ=0.000000D+00 E= 3.219185D+00 MO Center= 3.2D-02, 2.4D-02, -1.0D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.733127 1 C s 19 -1.153723 1 C dxy 22 0.834037 1 C dyz 25 0.713143 1 C dxy 27 -0.673147 1 C dyy 14 -0.658246 1 C s 6 -0.597538 1 C s 31 -0.523296 2 H s 28 -0.477168 1 C dyz 41 -0.464101 3 H s Vector 40 Occ=0.000000D+00 E= 3.357581D+00 MO Center= -1.7D-01, -1.2D-01, 4.8D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 3.062587 3 H s 31 2.979018 2 H s 6 -2.754679 1 C s 7 -2.249599 1 C px 24 -1.853560 1 C dxx 29 -1.616292 1 C dzz 8 -1.580715 1 C py 39 1.361158 2 H pz 25 -1.299497 1 C dxy 27 -1.200604 1 C dyy Vector 41 Occ=0.000000D+00 E= 3.417268D+00 MO Center= -1.3D-02, -7.6D-03, -2.1D-04, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 3.009257 1 C pz 31 2.814826 2 H s 41 -2.708021 3 H s 26 1.606471 1 C dxz 28 1.431859 1 C dyz 13 1.351507 1 C pz 47 1.302477 3 H px 7 1.265115 1 C px 5 -1.249171 1 C pz 39 1.247809 2 H pz Vector 42 Occ=0.000000D+00 E= 3.838983D+00 MO Center= 3.7D-01, 2.6D-01, -9.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.848404 1 C pz 34 -0.752463 2 H px 31 0.729803 2 H s 49 0.730253 3 H pz 41 -0.718997 3 H s 46 -0.650488 3 H pz 39 0.624138 2 H pz 45 0.497606 3 H py 26 0.486910 1 C dxz 37 0.487679 2 H px Vector 43 Occ=0.000000D+00 E= 3.893677D+00 MO Center= 3.3D-01, 2.1D-01, -4.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.669477 3 H py 35 -0.623028 2 H py 22 -0.595779 1 C dyz 48 -0.519503 3 H py 28 0.497902 1 C dyz 38 0.482561 2 H py 44 -0.389580 3 H px 19 -0.385799 1 C dxy 34 0.362551 2 H px 25 0.322981 1 C dxy Vector 44 Occ=0.000000D+00 E= 3.916025D+00 MO Center= 3.0D-01, 2.4D-01, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.696966 2 H py 45 0.653062 3 H py 38 -0.562646 2 H py 48 -0.527938 3 H py 12 0.418379 1 C py 34 -0.405577 2 H px 44 -0.380028 3 H px 21 -0.347651 1 C dyy 36 0.332592 2 H pz 37 0.327413 2 H px Vector 45 Occ=0.000000D+00 E= 4.024707D+00 MO Center= 2.8D-01, 2.1D-01, -8.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.978539 1 C s 29 -0.787287 1 C dzz 6 -0.714909 1 C s 34 0.696268 2 H px 37 -0.636386 2 H px 19 -0.629127 1 C dxy 46 -0.591331 3 H pz 26 -0.565929 1 C dxz 25 0.517548 1 C dxy 47 -0.461469 3 H px Vector 46 Occ=0.000000D+00 E= 4.468091D+00 MO Center= 2.7D-01, 1.9D-01, -7.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.713694 1 C s 32 -0.833377 2 H s 42 -0.837395 3 H s 36 0.752440 2 H pz 44 -0.694550 3 H px 20 -0.626733 1 C dxz 22 0.606427 1 C dyz 46 -0.528515 3 H pz 6 -0.485160 1 C s 47 0.442609 3 H px Vector 47 Occ=0.000000D+00 E= 4.929011D+00 MO Center= 2.0D-01, 1.4D-01, -5.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.989579 1 C dxz 9 0.923589 1 C pz 22 0.879012 1 C dyz 36 0.743334 2 H pz 44 0.726271 3 H px 32 -0.651973 2 H s 42 0.645893 3 H s 13 -0.497110 1 C pz 18 0.491900 1 C dxx 46 0.481735 3 H pz Vector 48 Occ=0.000000D+00 E= 8.674630D+00 MO Center= -1.3D-01, -9.5D-02, 3.7D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.980580 1 C s 10 5.712614 1 C s 18 -3.180327 1 C dxx 21 -3.176063 1 C dyy 23 -3.178924 1 C dzz 27 -2.277680 1 C dyy 24 -2.232255 1 C dxx 29 -2.208250 1 C dzz 2 -1.815086 1 C s 14 -1.213646 1 C s Vector 49 Occ=0.000000D+00 E= 3.405942D+01 MO Center= -1.2D-01, -8.8D-02, 3.4D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.841067 1 C s 6 5.774873 1 C s 2 -4.384248 1 C s 21 -2.642007 1 C dyy 18 -2.628174 1 C dxx 23 -2.606382 1 C dzz 1 2.511541 1 C s 27 -2.499704 1 C dyy 24 -2.414587 1 C dxx 29 -2.371040 1 C dzz center of mass -------------- x = -0.10686154 y = -0.07621042 z = 0.02939197 moments of inertia (a.u.) ------------------ 5.624538322828 -0.819287163164 -1.433381111270 -0.819287163164 7.100520188648 1.321484344547 -1.433381111270 1.321484344547 3.690721555726 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -4.000000 -4.000000 8.000000 1 1 0 0 0.595432 0.297716 0.297716 -0.000000 1 0 1 0 0.425305 0.212652 0.212652 0.000000 1 0 0 1 -0.165156 -0.082578 -0.082578 0.000000 2 2 0 0 -6.488338 -4.418274 -4.418274 2.348211 2 1 1 0 -1.096896 -0.878216 -0.878216 0.659535 2 1 0 1 0.263653 -0.608878 -0.608878 1.481410 2 0 2 0 -5.650934 -3.320156 -3.320156 0.989378 2 0 1 1 0.404558 0.836796 0.836796 -1.269034 2 0 0 2 -5.345841 -4.905833 -4.905833 4.465825 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 8 Alpha electrons : 4 Beta electrons : 4 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 49 number of shells: 23 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. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 139 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=C1H2 charge=0 mult=1 machinejob:Shirky charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.251591 -0.179427 0.069199 0.009047 0.006869 -0.003363 2 H 0.110934 0.867462 -1.682539 -0.003806 -0.004128 0.004009 3 H 1.398612 0.209101 1.267342 -0.005241 -0.002742 -0.000646 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.59 | ---------------------------------------- | WALL | 0.00 | 0.59 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -39.14973139 0.0D+00 0.00614 0.00500 0.00000 0.00000 3.2 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.09681 -0.00614 2 Stretch 1 3 1.09856 -0.00505 3 Bend 2 1 3 104.72714 0.00345 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 8 Alpha electrons : 4 Beta electrons : 4 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 49 number of shells: 23 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. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 139 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=C1H2 charge=0 mult=1 machinejob:Shirky Time after variat. SCF: 3.2 Time prior to 1st pass: 3.2 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62257154 Stack Space remaining (MW): 62.26 62258788 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -39.1499196369 -4.52D+01 6.06D-04 5.11D-04 3.5 d= 0,ls=0.0,diis 2 -39.1499970254 -7.74D-05 9.18D-05 1.37D-05 3.8 d= 0,ls=0.0,diis 3 -39.1499981196 -1.09D-06 5.18D-05 7.95D-06 4.1 d= 0,ls=0.0,diis 4 -39.1499992180 -1.10D-06 5.71D-06 1.82D-07 4.4 d= 0,ls=0.0,diis 5 -39.1499992451 -2.71D-08 2.05D-06 1.86D-09 4.7 Total DFT energy = -39.149999245111 One electron energy = -63.652171946633 Coulomb energy = 24.499924895078 Exchange-Corr. energy = -6.043705843754 Nuclear repulsion energy = 6.045953650199 Numeric. integr. density = 8.000001480382 Total iterative time = 1.5s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.024876D+01 MO Center= -1.4D-01, -1.0D-01, 4.0D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565041 1 C s 2 0.454463 1 C s 10 0.049517 1 C s 6 0.028619 1 C s Vector 2 Occ=2.000000D+00 E=-6.778329D-01 MO Center= 1.5D-01, 1.1D-01, -4.3D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474257 1 C s 10 0.221516 1 C s 2 -0.163395 1 C s 31 0.132608 2 H s 41 0.132589 3 H s 30 0.115656 2 H s 40 0.115628 3 H s 1 -0.107928 1 C s 7 0.084604 1 C px 8 0.060414 1 C py Vector 3 Occ=2.000000D+00 E=-4.190636D-01 MO Center= 1.3D-01, 9.5D-02, -3.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.265797 1 C pz 31 -0.219231 2 H s 41 0.219250 3 H s 5 0.193052 1 C pz 13 0.157734 1 C pz 30 -0.151333 2 H s 40 0.151338 3 H s 7 0.115946 1 C px 32 -0.111694 2 H s 42 0.111706 3 H s Vector 4 Occ=2.000000D+00 E=-2.612082D-01 MO Center= -3.3D-01, -2.3D-01, 9.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.347206 1 C s 6 0.290533 1 C s 7 -0.258033 1 C px 11 -0.227661 1 C px 3 -0.185087 1 C px 8 -0.184230 1 C py 14 0.169498 1 C s 12 -0.162544 1 C py 4 -0.132150 1 C py 31 -0.126590 2 H s Vector 5 Occ=0.000000D+00 E=-1.426656D-01 MO Center= -9.9D-02, -7.1D-02, 2.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.350023 1 C py 8 0.306460 1 C py 11 -0.203685 1 C px 4 0.202212 1 C py 7 -0.178334 1 C px 13 0.167031 1 C pz 9 0.146243 1 C pz 16 0.124133 1 C py 3 -0.117671 1 C px 5 0.096496 1 C pz Vector 6 Occ=0.000000D+00 E=-7.295744D-03 MO Center= 8.3D-01, 5.9D-01, -2.3D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.343667 1 C s 33 -1.600048 2 H s 43 -1.599983 3 H s 15 0.364289 1 C px 6 0.273348 1 C s 16 0.260087 1 C py 32 -0.151573 2 H s 42 -0.151602 3 H s 17 -0.100798 1 C pz 10 -0.093917 1 C s Vector 7 Occ=0.000000D+00 E= 3.217565D-02 MO Center= 9.4D-01, 6.7D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.317754 2 H s 43 -3.317488 3 H s 17 0.935511 1 C pz 15 0.408082 1 C px 16 -0.208956 1 C py 9 0.095181 1 C pz 32 -0.084901 2 H s 42 0.084878 3 H s 5 0.077052 1 C pz 31 -0.050809 2 H s Vector 8 Occ=0.000000D+00 E= 7.147198D-02 MO Center= -9.7D-01, -6.9D-01, 2.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.373821 1 C s 15 1.097722 1 C px 16 0.783779 1 C py 32 -0.411862 2 H s 42 -0.411860 3 H s 17 -0.303846 1 C pz 11 -0.289180 1 C px 6 -0.283709 1 C s 24 -0.255894 1 C dxx 29 -0.248661 1 C dzz Vector 9 Occ=0.000000D+00 E= 7.825845D-02 MO Center= -1.4D-01, -1.0D-01, 3.9D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.955306 1 C py 15 -0.555909 1 C px 17 0.455872 1 C pz 12 -0.409709 1 C py 11 0.238417 1 C px 13 -0.195513 1 C pz 8 -0.133668 1 C py 4 -0.110099 1 C py 7 0.077784 1 C px 3 0.064069 1 C px Vector 10 Occ=0.000000D+00 E= 9.862400D-02 MO Center= -6.9D-01, -4.9D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.271943 2 H s 43 -3.270984 3 H s 17 2.754278 1 C pz 15 1.201374 1 C px 32 1.096348 2 H s 42 -1.096535 3 H s 16 -0.615242 1 C py 13 0.114280 1 C pz 30 0.058933 2 H s 40 -0.058947 3 H s Vector 11 Occ=0.000000D+00 E= 1.158411D-01 MO Center= 7.4D-01, 5.3D-01, -2.0D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.816235 1 C s 33 -4.032110 2 H s 43 -4.032393 3 H s 10 -2.948562 1 C s 15 1.736131 1 C px 16 1.239443 1 C py 6 0.566716 1 C s 32 -0.554625 2 H s 42 -0.554621 3 H s 17 -0.480214 1 C pz Vector 12 Occ=0.000000D+00 E= 1.557291D-01 MO Center= 4.6D-01, 3.3D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.838466 1 C s 10 3.310642 1 C s 32 -2.953401 2 H s 42 -2.954585 3 H s 11 1.045015 1 C px 15 0.925677 1 C px 12 0.745838 1 C py 16 0.661548 1 C py 33 -0.577061 2 H s 43 -0.572210 3 H s Vector 13 Occ=0.000000D+00 E= 1.715577D-01 MO Center= 7.3D-01, 5.2D-01, -2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 4.132589 2 H s 43 -4.132655 3 H s 32 -1.979556 2 H s 42 1.976422 3 H s 17 1.769017 1 C pz 13 -1.372888 1 C pz 15 0.772156 1 C px 11 -0.598277 1 C px 16 -0.394845 1 C py 31 -0.371218 2 H s Vector 14 Occ=0.000000D+00 E= 4.068307D-01 MO Center= -1.3D-01, -9.6D-02, 3.8D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.877962 2 H s 42 -1.878807 3 H s 17 1.368816 1 C pz 31 -1.153610 2 H s 41 1.153664 3 H s 13 -0.756578 1 C pz 33 0.601293 2 H s 43 -0.600885 3 H s 15 0.597126 1 C px 11 -0.329850 1 C px Vector 15 Occ=0.000000D+00 E= 4.506277D-01 MO Center= -1.7D-01, -1.2D-01, 4.8D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.188606 1 C s 6 -3.362746 1 C s 24 -1.838715 1 C dxx 27 -1.779950 1 C dyy 32 -1.770677 2 H s 42 -1.770700 3 H s 29 -1.752614 1 C dzz 14 -1.450172 1 C s 31 0.995307 2 H s 41 0.994817 3 H s Vector 16 Occ=0.000000D+00 E= 4.802163D-01 MO Center= 2.4D-01, 1.7D-01, -6.6D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.720425 1 C s 14 -7.179854 1 C s 6 -3.091157 1 C s 33 2.261309 2 H s 43 2.260425 3 H s 29 -1.812560 1 C dzz 24 -1.596007 1 C dxx 27 -1.521496 1 C dyy 15 -1.181926 1 C px 32 0.962945 2 H s Vector 17 Occ=0.000000D+00 E= 5.251854D-01 MO Center= 1.2D-01, 8.5D-02, -3.3D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.220349 1 C s 11 2.281475 1 C px 32 -2.217648 2 H s 42 -2.217651 3 H s 12 1.628742 1 C py 14 -1.433168 1 C s 6 -1.086287 1 C s 33 1.043296 2 H s 43 1.044130 3 H s 31 -0.810890 2 H s Vector 18 Occ=0.000000D+00 E= 5.401161D-01 MO Center= -1.0D-01, -7.2D-02, 2.9D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.291365 1 C py 11 -0.751468 1 C px 8 -0.738223 1 C py 13 0.616240 1 C pz 16 -0.573673 1 C py 7 0.429585 1 C px 9 -0.352280 1 C pz 15 0.333830 1 C px 17 -0.273757 1 C pz 4 -0.210157 1 C py Vector 19 Occ=0.000000D+00 E= 5.438775D-01 MO Center= 1.6D-01, 1.1D-01, -4.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.556030 1 C dyz 38 -0.359055 2 H py 48 0.359209 3 H py 25 0.352332 1 C dxy 29 0.297007 1 C dzz 26 -0.232670 1 C dxz 37 0.208940 2 H px 47 -0.209030 3 H px 39 -0.171341 2 H pz 49 0.171414 3 H pz Vector 20 Occ=0.000000D+00 E= 5.586934D-01 MO Center= 6.9D-02, 4.9D-02, -1.9D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.603146 1 C s 32 -1.214917 2 H s 42 -1.217227 3 H s 10 -0.927961 1 C s 33 -0.663337 2 H s 43 -0.660044 3 H s 25 0.642904 1 C dxy 15 0.596036 1 C px 31 0.558185 2 H s 41 0.557101 3 H s Vector 21 Occ=0.000000D+00 E= 5.700083D-01 MO Center= 1.4D-01, 1.0D-01, -3.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.266795 1 C pz 33 -2.942811 2 H s 43 2.943199 3 H s 32 2.427523 2 H s 42 -2.425215 3 H s 17 -1.606234 1 C pz 11 1.424869 1 C px 31 1.004299 2 H s 41 -1.004523 3 H s 26 0.901145 1 C dxz Vector 22 Occ=0.000000D+00 E= 5.929923D-01 MO Center= -8.2D-02, -5.9D-02, 2.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.493295 1 C dyy 12 -0.448051 1 C py 26 0.440980 1 C dxz 24 -0.402021 1 C dxx 25 0.403799 1 C dxy 38 0.331761 2 H py 48 0.331691 3 H py 11 0.260728 1 C px 13 -0.213810 1 C pz 37 -0.193057 2 H px Vector 23 Occ=0.000000D+00 E= 8.998196D-01 MO Center= -9.4D-03, -6.9D-03, 3.0D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.153483 1 C s 31 -1.409902 2 H s 41 -1.410069 3 H s 27 -1.205328 1 C dyy 14 -1.198642 1 C s 6 -1.188793 1 C s 28 -1.149050 1 C dyz 11 1.080711 1 C px 26 1.033738 1 C dxz 25 0.960524 1 C dxy Vector 24 Occ=0.000000D+00 E= 9.012614D-01 MO Center= 3.2D-01, 2.3D-01, -8.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.879991 2 H px 13 -0.799091 1 C pz 49 0.715205 3 H pz 48 -0.581063 3 H py 47 -0.412029 3 H px 39 0.357643 2 H pz 11 -0.348357 1 C px 38 0.341415 2 H py 26 0.281739 1 C dxz 33 0.272924 2 H s Vector 25 Occ=0.000000D+00 E= 1.015513D+00 MO Center= 5.9D-02, 4.2D-02, -1.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.487278 1 C dyz 25 0.942930 1 C dxy 38 0.819043 2 H py 48 -0.819992 3 H py 29 0.794285 1 C dzz 26 -0.621728 1 C dxz 37 -0.476615 2 H px 47 0.477167 3 H px 24 -0.422970 1 C dxx 39 0.390848 2 H pz Vector 26 Occ=0.000000D+00 E= 1.040027D+00 MO Center= 1.8D-01, 1.3D-01, -5.0D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.919342 1 C dyy 38 -0.912863 2 H py 48 -0.911833 3 H py 26 0.821999 1 C dxz 12 0.796586 1 C py 24 -0.748849 1 C dxx 25 0.751884 1 C dxy 37 0.531211 2 H px 47 0.530611 3 H px 11 -0.463547 1 C px Vector 27 Occ=0.000000D+00 E= 1.060147D+00 MO Center= -3.8D-02, -2.8D-02, 1.1D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.885821 2 H s 41 -1.885196 3 H s 26 1.796615 1 C dxz 28 1.585482 1 C dyz 13 1.560414 1 C pz 24 0.891397 1 C dxx 11 0.680482 1 C px 17 -0.608162 1 C pz 32 -0.604462 2 H s 42 0.604568 3 H s Vector 28 Occ=0.000000D+00 E= 1.220020D+00 MO Center= -2.6D-02, -1.9D-02, 7.5D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.188966 1 C s 25 2.085151 1 C dxy 26 -1.464119 1 C dxz 29 -1.333394 1 C dzz 11 1.283874 1 C px 37 -1.193456 2 H px 49 1.058115 3 H pz 12 0.916650 1 C py 48 -0.779031 3 H py 39 -0.597610 2 H pz Vector 29 Occ=0.000000D+00 E= 1.371501D+00 MO Center= -4.2D-01, -3.0D-01, 1.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.161184 1 C s 6 -4.666255 1 C s 29 -4.143517 1 C dzz 24 -3.544444 1 C dxx 31 3.093609 2 H s 41 3.094304 3 H s 27 -2.929680 1 C dyy 14 -2.877023 1 C s 39 1.604949 2 H pz 47 -1.556854 3 H px Vector 30 Occ=0.000000D+00 E= 1.418236D+00 MO Center= 1.5D-01, 1.0D-01, -3.7D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 3.468195 2 H s 41 -3.469715 3 H s 13 3.190550 1 C pz 26 2.479456 1 C dxz 28 2.186487 1 C dyz 32 2.026941 2 H s 42 -2.031712 3 H s 9 1.840805 1 C pz 39 1.843311 2 H pz 47 1.796883 3 H px Vector 31 Occ=0.000000D+00 E= 1.438952D+00 MO Center= 3.2D-01, 2.3D-01, -9.2D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.341304 1 C s 27 -2.327316 1 C dyy 24 -1.990606 1 C dxx 14 -1.874251 1 C s 32 -1.804655 2 H s 42 -1.798681 3 H s 29 -1.625969 1 C dzz 31 -1.253237 2 H s 41 -1.243046 3 H s 11 1.188137 1 C px Vector 32 Occ=0.000000D+00 E= 2.496691D+00 MO Center= 2.6D-01, 1.8D-01, -7.3D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.646300 2 H s 41 -2.635133 3 H s 30 -1.121560 2 H s 40 1.117562 3 H s 13 1.038677 1 C pz 39 0.828705 2 H pz 9 0.780496 1 C pz 47 0.778580 3 H px 17 -0.622386 1 C pz 49 0.562643 3 H pz Vector 33 Occ=0.000000D+00 E= 2.523264D+00 MO Center= 2.8D-01, 2.0D-01, -7.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 3.034459 2 H s 41 3.044098 3 H s 10 -2.479747 1 C s 14 2.383963 1 C s 11 -1.161820 1 C px 30 -1.117156 2 H s 40 -1.121260 3 H s 12 -0.828479 1 C py 6 -0.775222 1 C s 33 -0.754920 2 H s Vector 34 Occ=0.000000D+00 E= 2.664992D+00 MO Center= -1.1D-01, -7.9D-02, 3.1D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.264714 1 C py 4 -1.046396 1 C py 7 -0.735959 1 C px 3 0.608916 1 C px 9 0.603522 1 C pz 12 -0.570769 1 C py 5 -0.499340 1 C pz 11 0.332140 1 C px 13 -0.272371 1 C pz 16 0.208188 1 C py Vector 35 Occ=0.000000D+00 E= 3.048676D+00 MO Center= 1.1D-03, 5.7D-04, 1.0D-04, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.223797 2 H s 41 2.226545 3 H s 6 -1.467699 1 C s 29 -1.312489 1 C dzz 7 -1.290644 1 C px 8 -0.921144 1 C py 26 -0.914602 1 C dxz 20 0.753022 1 C dxz 39 0.692245 2 H pz 28 0.658731 1 C dyz Vector 36 Occ=0.000000D+00 E= 3.076561D+00 MO Center= 3.9D-02, 2.8D-02, -1.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.935622 2 H s 41 -1.930962 3 H s 26 1.344504 1 C dxz 28 1.187463 1 C dyz 9 0.918926 1 C pz 13 0.857464 1 C pz 20 -0.835628 1 C dxz 22 -0.737541 1 C dyz 24 0.666609 1 C dxx 29 -0.424849 1 C dzz Vector 37 Occ=0.000000D+00 E= 3.124247D+00 MO Center= -6.1D-02, -4.3D-02, 1.7D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.125552 1 C dyz 19 0.712864 1 C dxy 23 0.601328 1 C dzz 28 -0.598965 1 C dyz 20 -0.471411 1 C dxz 25 -0.379362 1 C dxy 18 -0.319338 1 C dxx 29 -0.319995 1 C dzz 21 -0.281990 1 C dyy 35 -0.279994 2 H py Vector 38 Occ=0.000000D+00 E= 3.171088D+00 MO Center= -1.0D-01, -7.2D-02, 2.8D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.821615 1 C dyy 20 0.734293 1 C dxz 18 -0.670063 1 C dxx 19 0.673363 1 C dxy 27 -0.424694 1 C dyy 26 -0.379554 1 C dxz 24 0.346364 1 C dxx 25 -0.348074 1 C dxy 35 0.226653 2 H py 45 0.227022 3 H py Vector 39 Occ=0.000000D+00 E= 3.214028D+00 MO Center= 3.1D-02, 2.2D-02, -8.2D-03, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.771424 1 C s 19 -1.135927 1 C dxy 22 0.824071 1 C dyz 6 -0.732272 1 C s 27 -0.732504 1 C dyy 25 0.670336 1 C dxy 14 -0.647388 1 C s 29 -0.516932 1 C dzz 28 -0.421728 1 C dyz 24 -0.405554 1 C dxx Vector 40 Occ=0.000000D+00 E= 3.359350D+00 MO Center= -1.9D-01, -1.3D-01, 5.2D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.927178 2 H s 41 2.934696 3 H s 6 -2.546615 1 C s 7 -2.179794 1 C px 24 -1.783709 1 C dxx 8 -1.554148 1 C py 29 -1.488126 1 C dzz 25 -1.386196 1 C dxy 39 1.319717 2 H pz 27 -1.123578 1 C dyy Vector 41 Occ=0.000000D+00 E= 3.391043D+00 MO Center= -2.8D-02, -2.0D-02, 7.8D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.977378 1 C pz 31 2.792093 2 H s 41 -2.783261 3 H s 26 1.654711 1 C dxz 28 1.461302 1 C dyz 13 1.334054 1 C pz 47 1.333068 3 H px 7 1.294961 1 C px 5 -1.248123 1 C pz 39 1.204428 2 H pz Vector 42 Occ=0.000000D+00 E= 3.836899D+00 MO Center= 3.7D-01, 2.7D-01, -1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.824091 1 C pz 34 -0.749405 2 H px 49 0.741584 3 H pz 31 0.723426 2 H s 41 -0.722871 3 H s 46 -0.666065 3 H pz 39 0.642941 2 H pz 45 0.489345 3 H py 26 0.484388 1 C dxz 37 0.480221 2 H px Vector 43 Occ=0.000000D+00 E= 3.882217D+00 MO Center= 3.2D-01, 2.3D-01, -8.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.648838 2 H py 45 -0.650533 3 H py 22 0.576478 1 C dyz 38 -0.499201 2 H py 48 0.500536 3 H py 28 -0.483335 1 C dyz 34 -0.377570 2 H px 44 0.378556 3 H px 19 0.365629 1 C dxy 36 0.309625 2 H pz Vector 44 Occ=0.000000D+00 E= 3.912401D+00 MO Center= 3.3D-01, 2.3D-01, -9.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.675736 2 H py 45 0.674135 3 H py 38 -0.544221 2 H py 48 -0.542954 3 H py 12 0.414187 1 C py 34 -0.393222 2 H px 44 -0.392291 3 H px 21 -0.339839 1 C dyy 36 0.322461 2 H pz 46 0.321697 3 H pz Vector 45 Occ=0.000000D+00 E= 4.013476D+00 MO Center= 2.9D-01, 2.1D-01, -8.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.848036 1 C s 29 -0.779804 1 C dzz 34 0.696241 2 H px 6 -0.685395 1 C s 37 -0.626893 2 H px 19 -0.586586 1 C dxy 46 -0.575676 3 H pz 26 -0.562057 1 C dxz 47 -0.477095 3 H px 25 0.474216 1 C dxy Vector 46 Occ=0.000000D+00 E= 4.452563D+00 MO Center= 2.8D-01, 2.0D-01, -7.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.797665 1 C s 32 -0.849341 2 H s 42 -0.849567 3 H s 36 0.762890 2 H pz 44 -0.683788 3 H px 22 0.603036 1 C dyz 20 -0.575035 1 C dxz 6 -0.557921 1 C s 46 -0.542269 3 H pz 19 -0.465134 1 C dxy Vector 47 Occ=0.000000D+00 E= 4.898561D+00 MO Center= 2.0D-01, 1.4D-01, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.979584 1 C dxz 22 0.864625 1 C dyz 9 0.847700 1 C pz 44 0.732053 3 H px 36 0.719829 2 H pz 32 -0.661072 2 H s 42 0.660742 3 H s 13 -0.533000 1 C pz 18 0.486058 1 C dxx 35 -0.471093 2 H py Vector 48 Occ=0.000000D+00 E= 8.670528D+00 MO Center= -1.4D-01, -1.0D-01, 4.0D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.969458 1 C s 10 5.682173 1 C s 18 -3.179733 1 C dxx 21 -3.176154 1 C dyy 23 -3.177021 1 C dzz 27 -2.276511 1 C dyy 24 -2.231590 1 C dxx 29 -2.213979 1 C dzz 2 -1.814831 1 C s 14 -1.205549 1 C s Vector 49 Occ=0.000000D+00 E= 3.403704D+01 MO Center= -1.4D-01, -9.7D-02, 3.8D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.812454 1 C s 6 5.744401 1 C s 2 -4.382156 1 C s 21 -2.640462 1 C dyy 18 -2.626757 1 C dxx 23 -2.607250 1 C dzz 1 2.511015 1 C s 27 -2.502593 1 C dyy 24 -2.417963 1 C dxx 29 -2.387705 1 C dzz center of mass -------------- x = -0.12299092 y = -0.08813758 z = 0.03471717 moments of inertia (a.u.) ------------------ 5.635141922282 -0.903584789523 -1.375566610983 -0.903584789523 7.153575928509 1.333942072404 -1.375566610983 1.333942072404 3.843171836656 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -4.000000 -4.000000 8.000000 1 1 0 0 0.592291 0.347560 0.347560 -0.102829 1 0 1 0 0.422900 0.249470 0.249470 -0.076039 1 0 0 1 -0.163948 -0.098949 -0.098949 0.033950 2 2 0 0 -6.487429 -4.460134 -4.460134 2.432839 2 1 1 0 -1.078137 -0.906283 -0.906283 0.734429 2 1 0 1 0.240427 -0.593619 -0.593619 1.427665 2 0 2 0 -5.655075 -3.346342 -3.346342 1.037609 2 0 1 1 0.410376 0.844576 0.844576 -1.278775 2 0 0 2 -5.398637 -4.909668 -4.909668 4.420699 Line search: step= 1.00 grad=-4.2D-04 hess= 1.5D-04 energy= -39.149999 mode=downhill new step= 1.38 predicted energy= -39.150021 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- 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 C 6.0000 -0.14812661 -0.10603471 0.04157016 2 H 1.0000 0.06944447 0.46323378 -0.88604926 3 H 1.0000 0.74436338 0.11754468 0.66138535 Atomic Mass ----------- C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 6.0298007007 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.1416383352 -0.1047471333 0.0467840307 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 8 Alpha electrons : 4 Beta electrons : 4 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 49 number of shells: 23 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. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 139 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=C1H2 charge=0 mult=1 machinejob:Shirky Time after variat. SCF: 4.8 Time prior to 1st pass: 4.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62257154 Stack Space remaining (MW): 62.26 62258788 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -39.1500099571 -4.52D+01 2.29D-04 7.16D-05 5.1 d= 0,ls=0.0,diis 2 -39.1500209318 -1.10D-05 3.42D-05 1.90D-06 5.4 d= 0,ls=0.0,diis 3 -39.1500210895 -1.58D-07 1.92D-05 1.07D-06 5.7 d= 0,ls=0.0,diis 4 -39.1500212366 -1.47D-07 2.26D-06 2.84D-08 6.0 Total DFT energy = -39.150021236627 One electron energy = -63.621697398632 Coulomb energy = 24.483365401512 Exchange-Corr. energy = -6.041489940219 Nuclear repulsion energy = 6.029800700711 Numeric. integr. density = 8.000001202678 Total iterative time = 1.2s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.024959D+01 MO Center= -1.5D-01, -1.1D-01, 4.2D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565043 1 C s 2 0.454474 1 C s 10 0.049404 1 C s 6 0.028515 1 C s Vector 2 Occ=2.000000D+00 E=-6.774366D-01 MO Center= 1.5D-01, 1.1D-01, -4.2D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474292 1 C s 10 0.221221 1 C s 2 -0.163266 1 C s 31 0.132594 2 H s 41 0.132702 3 H s 30 0.115271 2 H s 40 0.115432 3 H s 1 -0.107828 1 C s 7 0.084955 1 C px 8 0.060615 1 C py Vector 3 Occ=2.000000D+00 E=-4.170701D-01 MO Center= 1.3D-01, 9.4D-02, -3.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.265876 1 C pz 31 -0.219715 2 H s 41 0.219606 3 H s 5 0.192837 1 C pz 13 0.158374 1 C pz 30 -0.150919 2 H s 40 0.150890 3 H s 7 0.116018 1 C px 32 -0.112945 2 H s 42 0.112877 3 H s Vector 4 Occ=2.000000D+00 E=-2.623501D-01 MO Center= -3.3D-01, -2.4D-01, 9.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.349424 1 C s 6 0.292053 1 C s 7 -0.257306 1 C px 11 -0.225986 1 C px 3 -0.184573 1 C px 8 -0.183736 1 C py 14 0.171394 1 C s 12 -0.161376 1 C py 4 -0.131791 1 C py 31 -0.127171 2 H s Vector 5 Occ=0.000000D+00 E=-1.427433D-01 MO Center= -1.0D-01, -7.4D-02, 2.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.350035 1 C py 8 0.306598 1 C py 11 -0.203691 1 C px 4 0.202309 1 C py 7 -0.178414 1 C px 13 0.167037 1 C pz 9 0.146308 1 C pz 16 0.124036 1 C py 3 -0.117727 1 C px 5 0.096542 1 C pz Vector 6 Occ=0.000000D+00 E=-7.464145D-03 MO Center= 8.4D-01, 6.0D-01, -2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.337423 1 C s 33 -1.595448 2 H s 43 -1.595773 3 H s 15 0.369098 1 C px 6 0.272379 1 C s 16 0.263615 1 C py 32 -0.154983 2 H s 42 -0.154804 3 H s 17 -0.102326 1 C pz 10 -0.089037 1 C s Vector 7 Occ=0.000000D+00 E= 3.222482D-02 MO Center= 9.5D-01, 6.8D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.310824 2 H s 43 -3.312451 3 H s 17 0.928649 1 C pz 15 0.405272 1 C px 16 -0.207316 1 C py 9 0.096586 1 C pz 32 -0.084389 2 H s 42 0.084532 3 H s 5 0.077610 1 C pz 31 -0.048458 2 H s Vector 8 Occ=0.000000D+00 E= 7.143217D-02 MO Center= -9.8D-01, -7.0D-01, 2.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.378065 1 C s 15 1.091239 1 C px 16 0.779047 1 C py 32 -0.404443 2 H s 42 -0.404478 3 H s 17 -0.301836 1 C pz 11 -0.290584 1 C px 6 -0.283745 1 C s 24 -0.257495 1 C dxx 29 -0.249309 1 C dzz Vector 9 Occ=0.000000D+00 E= 7.822475D-02 MO Center= -1.5D-01, -1.0D-01, 4.1D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.955251 1 C py 15 -0.555877 1 C px 17 0.455846 1 C pz 12 -0.409555 1 C py 11 0.238327 1 C px 13 -0.195440 1 C pz 8 -0.133650 1 C py 4 -0.110141 1 C py 7 0.077773 1 C px 3 0.064093 1 C px Vector 10 Occ=0.000000D+00 E= 9.812252D-02 MO Center= -7.0D-01, -5.0D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.202100 2 H s 43 -3.207799 3 H s 17 2.713367 1 C pz 15 1.184589 1 C px 32 1.096093 2 H s 42 -1.094970 3 H s 16 -0.605486 1 C py 13 0.117795 1 C pz 30 0.059736 2 H s 40 -0.059652 3 H s Vector 11 Occ=0.000000D+00 E= 1.157495D-01 MO Center= 7.4D-01, 5.3D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.768261 1 C s 33 -4.022337 2 H s 43 -4.020382 3 H s 10 -2.965815 1 C s 15 1.749566 1 C px 16 1.250073 1 C py 6 0.563813 1 C s 32 -0.533880 2 H s 42 -0.533913 3 H s 17 -0.486107 1 C pz Vector 12 Occ=0.000000D+00 E= 1.561078D-01 MO Center= 4.5D-01, 3.2D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.965655 1 C s 10 3.258907 1 C s 32 -2.965473 2 H s 42 -2.957666 3 H s 11 1.050942 1 C px 15 0.966140 1 C px 12 0.752274 1 C py 16 0.685908 1 C py 43 -0.639831 3 H s 33 -0.609095 2 H s Vector 13 Occ=0.000000D+00 E= 1.707943D-01 MO Center= 7.3D-01, 5.2D-01, -2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 4.152774 2 H s 43 -4.152000 3 H s 42 1.963568 3 H s 32 -1.943616 2 H s 17 1.787761 1 C pz 13 -1.359617 1 C pz 15 0.776977 1 C px 11 -0.597170 1 C px 16 -0.400983 1 C py 41 0.370316 3 H s Vector 14 Occ=0.000000D+00 E= 4.055256D-01 MO Center= -1.3D-01, -8.9D-02, 3.4D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.906172 2 H s 42 -1.901232 3 H s 17 1.336115 1 C pz 31 -1.143228 2 H s 41 1.142898 3 H s 13 -0.727019 1 C pz 15 0.582910 1 C px 33 0.541236 2 H s 43 -0.543632 3 H s 11 -0.318337 1 C px Vector 15 Occ=0.000000D+00 E= 4.501535D-01 MO Center= -1.9D-01, -1.3D-01, 5.1D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.330237 1 C s 6 -3.412710 1 C s 24 -1.866007 1 C dxx 27 -1.806965 1 C dyy 29 -1.778919 1 C dzz 32 -1.743176 2 H s 42 -1.743079 3 H s 14 -1.606863 1 C s 31 0.974832 2 H s 41 0.977687 3 H s Vector 16 Occ=0.000000D+00 E= 4.808957D-01 MO Center= 2.5D-01, 1.8D-01, -6.7D-02, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.499299 1 C s 14 -7.059309 1 C s 6 -3.004986 1 C s 33 2.213472 2 H s 43 2.218656 3 H s 29 -1.770196 1 C dzz 24 -1.550009 1 C dxx 27 -1.476823 1 C dyy 15 -1.183313 1 C px 32 0.985338 2 H s Vector 17 Occ=0.000000D+00 E= 5.241914D-01 MO Center= 1.1D-01, 7.8D-02, -3.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.249371 1 C s 11 2.300746 1 C px 32 -2.171795 2 H s 42 -2.171974 3 H s 12 1.643914 1 C py 14 -1.534879 1 C s 6 -1.108313 1 C s 33 1.073909 2 H s 43 1.069363 3 H s 31 -0.833327 2 H s Vector 18 Occ=0.000000D+00 E= 5.400133D-01 MO Center= -1.0D-01, -7.2D-02, 2.5D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.287246 1 C py 11 -0.749071 1 C px 8 -0.738482 1 C py 13 0.614275 1 C pz 16 -0.572911 1 C py 7 0.429735 1 C px 9 -0.352404 1 C pz 15 0.333387 1 C px 17 -0.273393 1 C pz 4 -0.210281 1 C py Vector 19 Occ=0.000000D+00 E= 5.443219D-01 MO Center= 1.6D-01, 1.1D-01, -4.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.558763 1 C dyz 38 -0.359239 2 H py 48 0.358387 3 H py 25 0.354386 1 C dxy 29 0.298369 1 C dzz 26 -0.233420 1 C dxz 37 0.209047 2 H px 47 -0.208552 3 H px 39 -0.171429 2 H pz 49 0.171022 3 H pz Vector 20 Occ=0.000000D+00 E= 5.565235D-01 MO Center= 8.1D-02, 5.7D-02, -2.2D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.732691 1 C s 32 -1.308457 2 H s 42 -1.296871 3 H s 10 -0.912431 1 C s 43 -0.695984 3 H s 33 -0.678744 2 H s 25 0.635068 1 C dxy 15 0.626660 1 C px 41 0.569406 3 H s 31 0.563830 2 H s Vector 21 Occ=0.000000D+00 E= 5.697896D-01 MO Center= 1.3D-01, 9.4D-02, -3.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.251169 1 C pz 33 -2.941051 2 H s 43 2.939128 3 H s 42 -2.414003 3 H s 32 2.401118 2 H s 17 -1.608490 1 C pz 11 1.419854 1 C px 31 0.996045 2 H s 41 -0.995062 3 H s 26 0.897324 1 C dxz Vector 22 Occ=0.000000D+00 E= 5.914593D-01 MO Center= -8.5D-02, -6.1D-02, 2.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -0.488423 1 C dyy 12 0.458401 1 C py 26 -0.436557 1 C dxz 24 0.398218 1 C dxx 25 -0.400100 1 C dxy 38 -0.333975 2 H py 48 -0.334410 3 H py 11 -0.266751 1 C px 13 0.218749 1 C pz 37 0.194346 2 H px Vector 23 Occ=0.000000D+00 E= 8.990763D-01 MO Center= -1.5D-02, -1.1D-02, 4.4D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.149136 1 C s 31 -1.401447 2 H s 41 -1.400717 3 H s 27 -1.207875 1 C dyy 6 -1.191756 1 C s 14 -1.188060 1 C s 28 -1.148689 1 C dyz 11 1.078740 1 C px 26 1.034499 1 C dxz 25 0.957547 1 C dxy Vector 24 Occ=0.000000D+00 E= 9.019793D-01 MO Center= 3.2D-01, 2.3D-01, -8.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.878439 2 H px 13 -0.766591 1 C pz 49 0.711259 3 H pz 48 -0.580166 3 H py 47 -0.413724 3 H px 39 0.353619 2 H pz 38 0.342432 2 H py 11 -0.335005 1 C px 26 0.302448 1 C dxz 28 0.267297 1 C dyz Vector 25 Occ=0.000000D+00 E= 1.013147D+00 MO Center= 5.8D-02, 4.3D-02, -1.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.475355 1 C dyz 25 0.933144 1 C dxy 38 0.816865 2 H py 48 -0.812011 3 H py 29 0.788598 1 C dzz 26 -0.619467 1 C dxz 37 -0.475348 2 H px 47 0.472523 3 H px 24 -0.417270 1 C dxx 39 0.389808 2 H pz Vector 26 Occ=0.000000D+00 E= 1.041119D+00 MO Center= 1.8D-01, 1.2D-01, -4.6D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.923450 1 C dyy 48 -0.913400 3 H py 38 -0.908012 2 H py 26 0.824609 1 C dxz 12 0.795622 1 C py 25 0.759817 1 C dxy 24 -0.754856 1 C dxx 47 0.531523 3 H px 37 0.528388 2 H px 11 -0.462986 1 C px Vector 27 Occ=0.000000D+00 E= 1.059724D+00 MO Center= -3.5D-02, -2.5D-02, 1.0D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.865059 2 H s 41 -1.868749 3 H s 26 1.780073 1 C dxz 28 1.569160 1 C dyz 13 1.551342 1 C pz 24 0.883089 1 C dxx 11 0.678158 1 C px 32 -0.612507 2 H s 42 0.611853 3 H s 17 -0.600663 1 C pz Vector 28 Occ=0.000000D+00 E= 1.214823D+00 MO Center= -3.0D-02, -2.2D-02, 9.0D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.249396 1 C s 25 2.097543 1 C dxy 26 -1.441761 1 C dxz 29 -1.325096 1 C dzz 11 1.295994 1 C px 37 -1.177364 2 H px 49 1.050024 3 H pz 12 0.925494 1 C py 48 -0.768888 3 H py 39 -0.595710 2 H pz Vector 29 Occ=0.000000D+00 E= 1.370740D+00 MO Center= -4.1D-01, -2.9D-01, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.865346 1 C s 6 -4.580817 1 C s 29 -4.058032 1 C dzz 24 -3.486519 1 C dxx 31 3.089845 2 H s 41 3.085443 3 H s 27 -2.861448 1 C dyy 14 -2.815792 1 C s 39 1.617264 2 H pz 47 -1.569411 3 H px Vector 30 Occ=0.000000D+00 E= 1.417537D+00 MO Center= 1.4D-01, 1.0D-01, -5.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 3.453590 2 H s 41 -3.444618 3 H s 13 3.180580 1 C pz 26 2.489426 1 C dxz 28 2.204059 1 C dyz 32 2.043241 2 H s 42 -2.013058 3 H s 39 1.841741 2 H pz 9 1.818356 1 C pz 47 1.794546 3 H px Vector 31 Occ=0.000000D+00 E= 1.436505D+00 MO Center= 3.2D-01, 2.2D-01, -7.2D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.469412 1 C s 27 -2.398359 1 C dyy 24 -2.055416 1 C dxx 14 -1.929135 1 C s 42 -1.798194 3 H s 32 -1.759974 2 H s 29 -1.743078 1 C dzz 41 -1.193752 3 H s 11 1.179055 1 C px 31 -1.129008 2 H s Vector 32 Occ=0.000000D+00 E= 2.501914D+00 MO Center= 2.7D-01, 1.8D-01, -5.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -2.675219 3 H s 31 2.601336 2 H s 40 1.134369 3 H s 30 -1.107772 2 H s 13 1.032357 1 C pz 39 0.820887 2 H pz 47 0.791667 3 H px 9 0.766105 1 C pz 17 -0.613404 1 C pz 49 0.570833 3 H pz Vector 33 Occ=0.000000D+00 E= 2.525428D+00 MO Center= 2.7D-01, 2.0D-01, -9.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 3.077750 2 H s 41 3.014115 3 H s 10 -2.517758 1 C s 14 2.398847 1 C s 11 -1.159232 1 C px 30 -1.137244 2 H s 40 -1.110076 3 H s 12 -0.834597 1 C py 33 -0.764108 2 H s 6 -0.752602 1 C s Vector 34 Occ=0.000000D+00 E= 2.664221D+00 MO Center= -1.1D-01, -8.2D-02, 3.2D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.264116 1 C py 4 -1.046267 1 C py 7 -0.735611 1 C px 3 0.608841 1 C px 9 0.603236 1 C pz 12 -0.572041 1 C py 5 -0.499279 1 C pz 11 0.332881 1 C px 13 -0.272978 1 C pz 16 0.208489 1 C py Vector 35 Occ=0.000000D+00 E= 3.049935D+00 MO Center= -4.4D-03, -3.2D-03, 1.5D-03, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.193590 2 H s 41 2.175458 3 H s 6 -1.443888 1 C s 29 -1.299376 1 C dzz 7 -1.291662 1 C px 8 -0.924617 1 C py 26 -0.892076 1 C dxz 20 0.755511 1 C dxz 39 0.683548 2 H pz 28 0.666181 1 C dyz Vector 36 Occ=0.000000D+00 E= 3.072721D+00 MO Center= 4.2D-02, 3.0D-02, -1.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -1.900827 3 H s 31 1.871014 2 H s 26 1.327478 1 C dxz 28 1.163696 1 C dyz 9 0.869351 1 C pz 20 -0.841231 1 C dxz 13 0.826271 1 C pz 22 -0.740276 1 C dyz 24 0.661454 1 C dxx 18 -0.413931 1 C dxx Vector 37 Occ=0.000000D+00 E= 3.127769D+00 MO Center= -6.5D-02, -4.7D-02, 2.0D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.129264 1 C dyz 19 0.718517 1 C dxy 23 0.602303 1 C dzz 28 -0.599405 1 C dyz 20 -0.468931 1 C dxz 25 -0.381331 1 C dxy 18 -0.323813 1 C dxx 29 -0.319714 1 C dzz 21 -0.278490 1 C dyy 45 0.278192 3 H py Vector 38 Occ=0.000000D+00 E= 3.172161D+00 MO Center= -1.0D-01, -7.5D-02, 2.9D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.823837 1 C dyy 20 0.737520 1 C dxz 18 -0.668765 1 C dxx 19 0.669840 1 C dxy 27 -0.427498 1 C dyy 26 -0.382721 1 C dxz 24 0.346996 1 C dxx 25 -0.347530 1 C dxy 35 0.227414 2 H py 45 0.225155 3 H py Vector 39 Occ=0.000000D+00 E= 3.211990D+00 MO Center= 3.0D-02, 2.1D-02, -7.4D-03, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.780149 1 C s 19 -1.129086 1 C dxy 22 0.819812 1 C dyz 6 -0.774655 1 C s 27 -0.751730 1 C dyy 25 0.654254 1 C dxy 14 -0.641693 1 C s 29 -0.548864 1 C dzz 7 -0.432321 1 C px 24 -0.429867 1 C dxx Vector 40 Occ=0.000000D+00 E= 3.359798D+00 MO Center= -1.9D-01, -1.4D-01, 5.2D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.925645 2 H s 41 2.862141 3 H s 6 -2.468700 1 C s 7 -2.141391 1 C px 24 -1.750098 1 C dxx 8 -1.547336 1 C py 29 -1.443998 1 C dzz 25 -1.414529 1 C dxy 39 1.311775 2 H pz 27 -1.097297 1 C dyy Vector 41 Occ=0.000000D+00 E= 3.381306D+00 MO Center= -3.3D-02, -2.5D-02, 1.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.959859 1 C pz 41 -2.833084 3 H s 31 2.761641 2 H s 26 1.672687 1 C dxz 28 1.465213 1 C dyz 47 1.351794 3 H px 7 1.322386 1 C px 13 1.324208 1 C pz 5 -1.245393 1 C pz 39 1.178078 2 H pz Vector 42 Occ=0.000000D+00 E= 3.835957D+00 MO Center= 3.7D-01, 2.7D-01, -1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.814329 1 C pz 34 -0.748143 2 H px 49 0.745574 3 H pz 31 0.720408 2 H s 41 -0.723692 3 H s 46 -0.671584 3 H pz 39 0.649594 2 H pz 45 0.486144 3 H py 26 0.483037 1 C dxz 37 0.477582 2 H px Vector 43 Occ=0.000000D+00 E= 3.878067D+00 MO Center= 3.2D-01, 2.3D-01, -9.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.655430 2 H py 45 -0.646283 3 H py 22 0.569077 1 C dyz 38 -0.502969 2 H py 48 0.495794 3 H py 28 -0.477864 1 C dyz 34 -0.381406 2 H px 44 0.376083 3 H px 19 0.359151 1 C dxy 36 0.312771 2 H pz Vector 44 Occ=0.000000D+00 E= 3.910946D+00 MO Center= 3.3D-01, 2.3D-01, -8.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.679085 3 H py 35 0.670446 2 H py 48 -0.546170 3 H py 38 -0.539340 2 H py 12 0.412447 1 C py 44 -0.395171 3 H px 34 -0.390144 2 H px 21 -0.337437 1 C dyy 46 0.324060 3 H pz 36 0.319937 2 H pz Vector 45 Occ=0.000000D+00 E= 4.008802D+00 MO Center= 2.9D-01, 2.1D-01, -7.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.795399 1 C s 29 -0.775429 1 C dzz 34 0.696253 2 H px 6 -0.672438 1 C s 37 -0.623239 2 H px 19 -0.568823 1 C dxy 46 -0.570055 3 H pz 26 -0.559806 1 C dxz 47 -0.482695 3 H px 20 0.468582 1 C dxz Vector 46 Occ=0.000000D+00 E= 4.447877D+00 MO Center= 2.8D-01, 2.0D-01, -7.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.826779 1 C s 32 -0.853873 2 H s 42 -0.852495 3 H s 36 0.766655 2 H pz 44 -0.679694 3 H px 22 0.601042 1 C dyz 6 -0.583114 1 C s 20 -0.555134 1 C dxz 46 -0.547250 3 H pz 19 -0.482791 1 C dxy Vector 47 Occ=0.000000D+00 E= 4.886653D+00 MO Center= 2.0D-01, 1.4D-01, -5.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.975667 1 C dxz 22 0.859138 1 C dyz 9 0.819688 1 C pz 44 0.734012 3 H px 36 0.710909 2 H pz 32 -0.664414 2 H s 42 0.666407 3 H s 13 -0.546222 1 C pz 18 0.483825 1 C dxx 35 -0.471675 2 H py Vector 48 Occ=0.000000D+00 E= 8.669034D+00 MO Center= -1.5D-01, -1.1D-01, 4.2D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.965787 1 C s 10 5.670298 1 C s 18 -3.179519 1 C dxx 21 -3.176207 1 C dyy 23 -3.176399 1 C dzz 27 -2.275941 1 C dyy 24 -2.231208 1 C dxx 29 -2.215859 1 C dzz 2 -1.814746 1 C s 14 -1.202548 1 C s Vector 49 Occ=0.000000D+00 E= 3.402881D+01 MO Center= -1.4D-01, -1.0D-01, 3.9D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.801096 1 C s 6 5.733807 1 C s 2 -4.381403 1 C s 21 -2.639918 1 C dyy 18 -2.626260 1 C dxx 23 -2.607622 1 C dzz 1 2.510823 1 C s 27 -2.503513 1 C dyy 24 -2.419112 1 C dxx 29 -2.393472 1 C dzz center of mass -------------- x = -0.12907833 y = -0.09264061 z = 0.03673031 moments of inertia (a.u.) ------------------ 5.638525714846 -0.936147253008 -1.352957121806 -0.936147253008 7.173200492466 1.338608686002 -1.352957121806 1.338608686002 3.901763742132 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -4.000000 -4.000000 8.000000 1 1 0 0 0.590972 0.366305 0.366305 -0.141638 1 0 1 0 0.421894 0.263321 0.263321 -0.104747 1 0 0 1 -0.163448 -0.105116 -0.105116 0.046784 2 2 0 0 -6.487021 -4.476507 -4.476507 2.465992 2 1 1 0 -1.070922 -0.917394 -0.917394 0.763866 2 1 0 1 0.231455 -0.587476 -0.587476 1.406406 2 0 2 0 -5.656584 -3.356564 -3.356564 1.056544 2 0 1 1 0.412625 0.847592 0.847592 -1.282558 2 0 0 2 -5.418926 -4.910814 -4.910814 4.402702 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 8 Alpha electrons : 4 Beta electrons : 4 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 49 number of shells: 23 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. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 139 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=C1H2 charge=0 mult=1 machinejob:Shirky charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.279919 -0.200377 0.078556 0.000034 -0.000091 0.000232 2 H 0.131231 0.875385 -1.674390 -0.000020 0.000142 -0.000321 3 H 1.406643 0.222127 1.249837 -0.000015 -0.000051 0.000088 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.58 | ---------------------------------------- | WALL | 0.00 | 0.59 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -39.15002124 -2.9D-04 0.00034 0.00021 0.01645 0.02833 7.3 ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.10990 0.00034 2 Stretch 1 3 1.10937 0.00003 3 Bend 2 1 3 101.88093 0.00011 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 8 Alpha electrons : 4 Beta electrons : 4 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 49 number of shells: 23 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. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 139 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=C1H2 charge=0 mult=1 machinejob:Shirky Time after variat. SCF: 7.3 Time prior to 1st pass: 7.3 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62257154 Stack Space remaining (MW): 62.26 62258788 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -39.1500214416 -4.52D+01 1.73D-05 6.58D-07 7.6 d= 0,ls=0.0,diis 2 -39.1500215236 -8.20D-08 6.37D-06 3.29D-08 7.9 Total DFT energy = -39.150021523588 One electron energy = -63.625096821198 Coulomb energy = 24.485463404963 Exchange-Corr. energy = -6.041771851083 Nuclear repulsion energy = 6.031383743731 Numeric. integr. density = 8.000001187783 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.024948D+01 MO Center= -1.5D-01, -1.1D-01, 4.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565042 1 C s 2 0.454474 1 C s 10 0.049408 1 C s 6 0.028525 1 C s Vector 2 Occ=2.000000D+00 E=-6.775384D-01 MO Center= 1.5D-01, 1.1D-01, -4.2D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474205 1 C s 10 0.221145 1 C s 2 -0.163241 1 C s 31 0.132618 2 H s 41 0.132639 3 H s 30 0.115388 2 H s 40 0.115411 3 H s 1 -0.107813 1 C s 7 0.085004 1 C px 8 0.060685 1 C py Vector 3 Occ=2.000000D+00 E=-4.169808D-01 MO Center= 1.3D-01, 9.4D-02, -3.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.265894 1 C pz 31 -0.219691 2 H s 41 0.219678 3 H s 5 0.192872 1 C pz 13 0.158401 1 C pz 30 -0.150917 2 H s 40 0.150912 3 H s 7 0.115996 1 C px 32 -0.112969 2 H s 42 0.112962 3 H s Vector 4 Occ=2.000000D+00 E=-2.624061D-01 MO Center= -3.3D-01, -2.4D-01, 9.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.349639 1 C s 6 0.292193 1 C s 7 -0.257256 1 C px 11 -0.225874 1 C px 3 -0.184542 1 C px 8 -0.183683 1 C py 14 0.171689 1 C s 12 -0.161277 1 C py 4 -0.131763 1 C py 31 -0.127143 2 H s Vector 5 Occ=0.000000D+00 E=-1.427238D-01 MO Center= -1.0D-01, -7.4D-02, 2.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.350036 1 C py 8 0.306579 1 C py 11 -0.203692 1 C px 4 0.202294 1 C py 7 -0.178403 1 C px 13 0.167037 1 C pz 9 0.146299 1 C pz 16 0.124057 1 C py 3 -0.117719 1 C px 5 0.096535 1 C pz Vector 6 Occ=0.000000D+00 E=-7.459710D-03 MO Center= 8.4D-01, 6.0D-01, -2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.338803 1 C s 33 -1.596042 2 H s 43 -1.596233 3 H s 15 0.369554 1 C px 6 0.272354 1 C s 16 0.263861 1 C py 32 -0.155016 2 H s 42 -0.155007 3 H s 17 -0.102286 1 C pz 10 -0.089362 1 C s Vector 7 Occ=0.000000D+00 E= 3.224639D-02 MO Center= 9.5D-01, 6.8D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.313547 2 H s 43 -3.313611 3 H s 17 0.928364 1 C pz 15 0.405001 1 C px 16 -0.207338 1 C py 9 0.096516 1 C pz 32 -0.084859 2 H s 42 0.084846 3 H s 5 0.077575 1 C pz 31 -0.048606 2 H s Vector 8 Occ=0.000000D+00 E= 7.143819D-02 MO Center= -9.9D-01, -7.0D-01, 2.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.378168 1 C s 15 1.091131 1 C px 16 0.779104 1 C py 32 -0.403998 2 H s 42 -0.403933 3 H s 17 -0.302088 1 C pz 11 -0.290813 1 C px 6 -0.284000 1 C s 24 -0.257679 1 C dxx 29 -0.249421 1 C dzz Vector 9 Occ=0.000000D+00 E= 7.823265D-02 MO Center= -1.5D-01, -1.0D-01, 4.1D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.955261 1 C py 15 -0.555882 1 C px 17 0.455851 1 C pz 12 -0.409598 1 C py 11 0.238352 1 C px 13 -0.195460 1 C pz 8 -0.133653 1 C py 4 -0.110138 1 C py 7 0.077775 1 C px 3 0.064091 1 C px Vector 10 Occ=0.000000D+00 E= 9.811537D-02 MO Center= -7.0D-01, -5.0D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.205890 2 H s 43 -3.206567 3 H s 17 2.712584 1 C pz 15 1.183495 1 C px 32 1.095204 2 H s 42 -1.095149 3 H s 16 -0.605749 1 C py 13 0.117485 1 C pz 30 0.059707 2 H s 40 -0.059702 3 H s Vector 11 Occ=0.000000D+00 E= 1.157557D-01 MO Center= 7.4D-01, 5.3D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.770989 1 C s 33 -4.022641 2 H s 43 -4.022588 3 H s 10 -2.965613 1 C s 15 1.751767 1 C px 16 1.250834 1 C py 6 0.563813 1 C s 32 -0.534059 2 H s 42 -0.533968 3 H s 17 -0.485019 1 C pz Vector 12 Occ=0.000000D+00 E= 1.562637D-01 MO Center= 4.5D-01, 3.2D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.976008 1 C s 10 3.263289 1 C s 32 -2.965531 2 H s 42 -2.965130 3 H s 11 1.054208 1 C px 15 0.966368 1 C px 12 0.752820 1 C py 16 0.689687 1 C py 33 -0.627122 2 H s 43 -0.629364 3 H s Vector 13 Occ=0.000000D+00 E= 1.708413D-01 MO Center= 7.3D-01, 5.2D-01, -2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 4.154450 2 H s 43 -4.154351 3 H s 32 -1.954016 2 H s 42 1.955461 3 H s 17 1.786888 1 C pz 13 -1.360640 1 C pz 15 0.779291 1 C px 11 -0.593862 1 C px 16 -0.399220 1 C py 31 -0.369255 2 H s Vector 14 Occ=0.000000D+00 E= 4.054744D-01 MO Center= -1.2D-01, -8.9D-02, 3.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.904086 2 H s 42 -1.903668 3 H s 17 1.335417 1 C pz 31 -1.142979 2 H s 41 1.142990 3 H s 13 -0.727509 1 C pz 15 0.582599 1 C px 33 0.541825 2 H s 43 -0.542136 3 H s 11 -0.317496 1 C px Vector 15 Occ=0.000000D+00 E= 4.501929D-01 MO Center= -1.9D-01, -1.4D-01, 5.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.342784 1 C s 6 -3.420271 1 C s 24 -1.870066 1 C dxx 27 -1.810785 1 C dyy 29 -1.783576 1 C dzz 32 -1.736058 2 H s 42 -1.736106 3 H s 14 -1.625785 1 C s 31 0.976314 2 H s 41 0.976568 3 H s Vector 16 Occ=0.000000D+00 E= 4.810076D-01 MO Center= 2.5D-01, 1.8D-01, -6.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.481602 1 C s 14 -7.052303 1 C s 6 -2.996101 1 C s 33 2.214243 2 H s 43 2.214822 3 H s 29 -1.765223 1 C dzz 24 -1.544830 1 C dxx 27 -1.472021 1 C dyy 15 -1.184143 1 C px 32 0.984293 2 H s Vector 17 Occ=0.000000D+00 E= 5.241567D-01 MO Center= 1.1D-01, 7.7D-02, -3.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.260129 1 C s 11 2.304317 1 C px 32 -2.168652 2 H s 42 -2.168810 3 H s 12 1.645341 1 C py 14 -1.544470 1 C s 6 -1.111442 1 C s 33 1.074154 2 H s 43 1.073865 3 H s 31 -0.836515 2 H s Vector 18 Occ=0.000000D+00 E= 5.400318D-01 MO Center= -1.0D-01, -7.3D-02, 2.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.287475 1 C py 11 -0.749204 1 C px 8 -0.738481 1 C py 13 0.614383 1 C pz 16 -0.572946 1 C py 7 0.429735 1 C px 9 -0.352403 1 C pz 15 0.333407 1 C px 17 -0.273410 1 C pz 4 -0.210278 1 C py Vector 19 Occ=0.000000D+00 E= 5.444542D-01 MO Center= 1.6D-01, 1.1D-01, -4.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.559079 1 C dyz 38 -0.358764 2 H py 48 0.358721 3 H py 25 0.354339 1 C dxy 29 0.298613 1 C dzz 26 -0.233853 1 C dxz 37 0.208771 2 H px 47 -0.208746 3 H px 39 -0.171202 2 H pz 49 0.171182 3 H pz Vector 20 Occ=0.000000D+00 E= 5.564806D-01 MO Center= 8.3D-02, 5.9D-02, -2.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.741919 1 C s 32 -1.319494 2 H s 42 -1.318295 3 H s 10 -0.886633 1 C s 33 -0.686274 2 H s 43 -0.688004 3 H s 25 0.635800 1 C dxy 15 0.626201 1 C px 31 0.563911 2 H s 41 0.564448 3 H s Vector 21 Occ=0.000000D+00 E= 5.698679D-01 MO Center= 1.3D-01, 9.5D-02, -3.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.251210 1 C pz 33 -2.941545 2 H s 43 2.941250 3 H s 32 2.408086 2 H s 42 -2.409246 3 H s 17 -1.607780 1 C pz 11 1.418415 1 C px 31 0.996133 2 H s 41 -0.996031 3 H s 26 0.897315 1 C dxz Vector 22 Occ=0.000000D+00 E= 5.913885D-01 MO Center= -8.5D-02, -6.1D-02, 2.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -0.488213 1 C dyy 12 0.458243 1 C py 26 -0.436427 1 C dxz 24 0.397903 1 C dxx 25 -0.399680 1 C dxy 38 -0.334312 2 H py 48 -0.334340 3 H py 11 -0.266660 1 C px 13 0.218674 1 C pz 37 0.194542 2 H px Vector 23 Occ=0.000000D+00 E= 8.991811D-01 MO Center= -1.5D-02, -1.1D-02, 4.6D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.150402 1 C s 31 -1.401815 2 H s 41 -1.401690 3 H s 27 -1.207995 1 C dyy 6 -1.191476 1 C s 14 -1.188139 1 C s 28 -1.148613 1 C dyz 11 1.079381 1 C px 26 1.035495 1 C dxz 25 0.957358 1 C dxy Vector 24 Occ=0.000000D+00 E= 9.023170D-01 MO Center= 3.2D-01, 2.3D-01, -8.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.878520 2 H px 13 -0.763251 1 C pz 49 0.711429 3 H pz 48 -0.580313 3 H py 47 -0.413837 3 H px 39 0.353714 2 H pz 38 0.342434 2 H py 11 -0.333108 1 C px 26 0.305183 1 C dxz 28 0.269483 1 C dyz Vector 25 Occ=0.000000D+00 E= 1.013105D+00 MO Center= 5.9D-02, 4.2D-02, -1.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.475186 1 C dyz 25 0.934745 1 C dxy 38 0.814769 2 H py 48 -0.814343 3 H py 29 0.787986 1 C dzz 26 -0.617308 1 C dxz 37 -0.474128 2 H px 47 0.473880 3 H px 24 -0.418993 1 C dxx 39 0.388808 2 H pz Vector 26 Occ=0.000000D+00 E= 1.041409D+00 MO Center= 1.7D-01, 1.2D-01, -4.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.925363 1 C dyy 38 -0.910904 2 H py 48 -0.911390 3 H py 26 0.827128 1 C dxz 12 0.795957 1 C py 24 -0.754387 1 C dxx 25 0.757898 1 C dxy 37 0.530071 2 H px 47 0.530353 3 H px 11 -0.463181 1 C px Vector 27 Occ=0.000000D+00 E= 1.059865D+00 MO Center= -3.4D-02, -2.5D-02, 9.9D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.867060 2 H s 41 -1.867393 3 H s 26 1.779145 1 C dxz 28 1.569679 1 C dyz 13 1.552713 1 C pz 24 0.882694 1 C dxx 11 0.677489 1 C px 32 -0.612264 2 H s 42 0.612213 3 H s 17 -0.600836 1 C pz Vector 28 Occ=0.000000D+00 E= 1.214544D+00 MO Center= -3.1D-02, -2.2D-02, 9.0D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.256660 1 C s 25 2.100288 1 C dxy 26 -1.440792 1 C dxz 29 -1.324914 1 C dzz 11 1.298450 1 C px 37 -1.177409 2 H px 49 1.049575 3 H pz 12 0.927097 1 C py 48 -0.768206 3 H py 39 -0.596431 2 H pz Vector 29 Occ=0.000000D+00 E= 1.370751D+00 MO Center= -4.1D-01, -2.9D-01, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.881804 1 C s 6 -4.584504 1 C s 29 -4.058580 1 C dzz 24 -3.492335 1 C dxx 31 3.087653 2 H s 41 3.087194 3 H s 27 -2.865666 1 C dyy 14 -2.819756 1 C s 39 1.613581 2 H pz 47 -1.569734 3 H px Vector 30 Occ=0.000000D+00 E= 1.417768D+00 MO Center= 1.4D-01, 1.0D-01, -4.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 3.452183 2 H s 41 -3.451627 3 H s 13 3.178053 1 C pz 26 2.494355 1 C dxz 28 2.201500 1 C dyz 32 2.030428 2 H s 42 -2.027822 3 H s 39 1.835816 2 H pz 9 1.818643 1 C pz 47 1.801934 3 H px Vector 31 Occ=0.000000D+00 E= 1.436651D+00 MO Center= 3.1D-01, 2.2D-01, -8.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.460299 1 C s 27 -2.389523 1 C dyy 24 -2.059446 1 C dxx 14 -1.923340 1 C s 32 -1.779343 2 H s 42 -1.782733 3 H s 29 -1.730697 1 C dzz 11 1.170592 1 C px 31 -1.164231 2 H s 41 -1.169974 3 H s Vector 32 Occ=0.000000D+00 E= 2.501883D+00 MO Center= 2.6D-01, 1.9D-01, -7.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.633244 2 H s 41 -2.642804 3 H s 30 -1.119189 2 H s 40 1.122637 3 H s 13 1.034871 1 C pz 39 0.829501 2 H pz 47 0.784958 3 H px 9 0.766134 1 C pz 17 -0.614921 1 C pz 49 0.566097 3 H pz Vector 33 Occ=0.000000D+00 E= 2.524963D+00 MO Center= 2.8D-01, 2.0D-01, -7.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 3.051714 2 H s 41 3.043518 3 H s 10 -2.518028 1 C s 14 2.401435 1 C s 11 -1.163958 1 C px 30 -1.125670 2 H s 40 -1.122168 3 H s 12 -0.831943 1 C py 33 -0.760489 2 H s 43 -0.759154 3 H s Vector 34 Occ=0.000000D+00 E= 2.664309D+00 MO Center= -1.1D-01, -8.2D-02, 3.2D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.264139 1 C py 4 -1.046259 1 C py 7 -0.735624 1 C px 3 0.608836 1 C px 9 0.603247 1 C pz 12 -0.571874 1 C py 5 -0.499275 1 C pz 11 0.332783 1 C px 13 -0.272898 1 C pz 16 0.208452 1 C py Vector 35 Occ=0.000000D+00 E= 3.049839D+00 MO Center= -4.5D-03, -3.4D-03, 1.6D-03, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.181652 2 H s 41 2.179823 3 H s 6 -1.443013 1 C s 7 -1.292533 1 C px 29 -1.295898 1 C dzz 8 -0.923104 1 C py 26 -0.896881 1 C dxz 20 0.759930 1 C dxz 39 0.682409 2 H pz 28 0.659555 1 C dyz Vector 36 Occ=0.000000D+00 E= 3.072898D+00 MO Center= 4.2D-02, 3.0D-02, -1.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.889180 2 H s 41 -1.892190 3 H s 26 1.324726 1 C dxz 28 1.168104 1 C dyz 9 0.875086 1 C pz 20 -0.837843 1 C dxz 13 0.828521 1 C pz 22 -0.739072 1 C dyz 24 0.657549 1 C dxx 18 -0.415351 1 C dxx Vector 37 Occ=0.000000D+00 E= 3.127615D+00 MO Center= -6.6D-02, -4.7D-02, 1.9D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.128819 1 C dyz 19 0.715716 1 C dxy 23 0.602834 1 C dzz 28 -0.598948 1 C dyz 20 -0.471823 1 C dxz 25 -0.379751 1 C dxy 18 -0.321076 1 C dxx 29 -0.319864 1 C dzz 21 -0.281758 1 C dyy 35 -0.276955 2 H py Vector 38 Occ=0.000000D+00 E= 3.171987D+00 MO Center= -1.0D-01, -7.5D-02, 2.9D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.822452 1 C dyy 20 0.735335 1 C dxz 18 -0.670008 1 C dxx 19 0.672781 1 C dxy 27 -0.426898 1 C dyy 26 -0.381681 1 C dxz 24 0.347767 1 C dxx 25 -0.349203 1 C dxy 35 0.226679 2 H py 45 0.226424 3 H py Vector 39 Occ=0.000000D+00 E= 3.212462D+00 MO Center= 2.9D-02, 2.1D-02, -7.7D-03, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.782904 1 C s 19 -1.130326 1 C dxy 22 0.820939 1 C dyz 6 -0.770190 1 C s 27 -0.749043 1 C dyy 25 0.657275 1 C dxy 14 -0.641795 1 C s 29 -0.544260 1 C dzz 7 -0.430676 1 C px 24 -0.428969 1 C dxx Vector 40 Occ=0.000000D+00 E= 3.360342D+00 MO Center= -1.9D-01, -1.4D-01, 5.4D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.899300 2 H s 41 2.892454 3 H s 6 -2.472848 1 C s 7 -2.158368 1 C px 24 -1.761668 1 C dxx 8 -1.543043 1 C py 29 -1.439756 1 C dzz 25 -1.417707 1 C dxy 39 1.300200 2 H pz 27 -1.096476 1 C dyy Vector 41 Occ=0.000000D+00 E= 3.381467D+00 MO Center= -3.4D-02, -2.5D-02, 1.0D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.966832 1 C pz 31 2.794975 2 H s 41 -2.802687 3 H s 26 1.670870 1 C dxz 28 1.473127 1 C dyz 47 1.340893 3 H px 13 1.326318 1 C pz 7 1.297617 1 C px 5 -1.247990 1 C pz 39 1.192405 2 H pz Vector 42 Occ=0.000000D+00 E= 3.835795D+00 MO Center= 3.7D-01, 2.7D-01, -1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.817562 1 C pz 34 -0.746861 2 H px 49 0.746977 3 H pz 31 0.725992 2 H s 41 -0.726314 3 H s 46 -0.672691 3 H pz 39 0.652313 2 H pz 26 0.484822 1 C dxz 45 0.486425 3 H py 37 0.476168 2 H px Vector 43 Occ=0.000000D+00 E= 3.878221D+00 MO Center= 3.2D-01, 2.3D-01, -8.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.651215 2 H py 45 -0.650477 3 H py 22 0.569544 1 C dyz 38 -0.499757 2 H py 48 0.499185 3 H py 28 -0.478122 1 C dyz 34 -0.378953 2 H px 44 0.378524 3 H px 19 0.360838 1 C dxy 36 0.310760 2 H pz Vector 44 Occ=0.000000D+00 E= 3.911274D+00 MO Center= 3.3D-01, 2.3D-01, -9.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.674348 2 H py 45 0.675036 3 H py 38 -0.542530 2 H py 48 -0.543082 3 H py 12 0.412566 1 C py 34 -0.392414 2 H px 44 -0.392815 3 H px 21 -0.338870 1 C dyy 36 0.321799 2 H pz 46 0.322127 3 H pz Vector 45 Occ=0.000000D+00 E= 4.009422D+00 MO Center= 2.9D-01, 2.1D-01, -8.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.792338 1 C s 29 -0.776361 1 C dzz 34 0.697170 2 H px 6 -0.673571 1 C s 37 -0.623925 2 H px 19 -0.567727 1 C dxy 46 -0.568609 3 H pz 26 -0.560678 1 C dxz 47 -0.483823 3 H px 20 0.470043 1 C dxz Vector 46 Occ=0.000000D+00 E= 4.448688D+00 MO Center= 2.8D-01, 2.0D-01, -7.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.827501 1 C s 32 -0.853674 2 H s 42 -0.853538 3 H s 36 0.766501 2 H pz 44 -0.680309 3 H px 22 0.600530 1 C dyz 6 -0.585685 1 C s 20 -0.554300 1 C dxz 46 -0.548511 3 H pz 19 -0.484794 1 C dxy Vector 47 Occ=0.000000D+00 E= 4.887147D+00 MO Center= 2.0D-01, 1.4D-01, -5.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.975654 1 C dxz 22 0.860687 1 C dyz 9 0.819605 1 C pz 44 0.733477 3 H px 36 0.711378 2 H pz 32 -0.665456 2 H s 42 0.665653 3 H s 13 -0.546455 1 C pz 18 0.484044 1 C dxx 35 -0.472592 2 H py Vector 48 Occ=0.000000D+00 E= 8.669140D+00 MO Center= -1.5D-01, -1.1D-01, 4.2D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.966345 1 C s 10 5.670556 1 C s 18 -3.179492 1 C dxx 21 -3.176212 1 C dyy 23 -3.176465 1 C dzz 27 -2.275732 1 C dyy 24 -2.231002 1 C dxx 29 -2.215600 1 C dzz 2 -1.814755 1 C s 14 -1.202426 1 C s Vector 49 Occ=0.000000D+00 E= 3.402950D+01 MO Center= -1.4D-01, -1.0D-01, 3.9D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.801206 1 C s 6 5.734945 1 C s 2 -4.381450 1 C s 21 -2.639907 1 C dyy 18 -2.626262 1 C dxx 23 -2.607610 1 C dzz 1 2.510837 1 C s 27 -2.503022 1 C dyy 24 -2.418661 1 C dxx 29 -2.392920 1 C dzz center of mass -------------- x = -0.12946271 y = -0.09279573 z = 0.03658664 moments of inertia (a.u.) ------------------ 5.632079778853 -0.938281063302 -1.350577274513 -0.938281063302 7.168115762696 1.336748597836 -1.350577274513 1.336748597836 3.903833081550 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -4.000000 -4.000000 8.000000 1 1 0 0 0.591057 0.367573 0.367573 -0.144089 1 0 1 0 0.422021 0.263878 0.263878 -0.105736 1 0 0 1 -0.163610 -0.104739 -0.104739 0.045868 2 2 0 0 -6.486623 -4.477039 -4.477039 2.467454 2 1 1 0 -1.070268 -0.918059 -0.918059 0.765850 2 1 0 1 0.230227 -0.586902 -0.586902 1.404031 2 0 2 0 -5.656000 -3.356413 -3.356413 1.056827 2 0 1 1 0.412787 0.846759 0.846759 -1.280732 2 0 0 2 -5.420481 -4.908230 -4.908230 4.395978 Line search: step= 1.00 grad=-5.8D-07 hess= 2.9D-07 energy= -39.150022 mode=accept new step= 1.00 predicted energy= -39.150022 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 2 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.14838596 -0.10613938 0.04147322 2 H 1.0000 0.06976916 0.46311997 -0.88541482 3 H 1.0000 0.74429805 0.11776316 0.66084785 Atomic Mass ----------- C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 6.0313837437 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.1440888973 -0.1057360879 0.0458681262 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 8 Alpha electrons : 4 Beta electrons : 4 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 49 number of shells: 23 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. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 139 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=C1H2 charge=0 mult=1 machinejob:Shirky Time after variat. SCF: 8.0 Time prior to 1st pass: 8.0 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62257154 Stack Space remaining (MW): 62.26 62258788 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -39.1500215258 -4.52D+01 3.85D-06 1.88D-08 8.3 d= 0,ls=0.0,diis 2 -39.1500215257 6.78D-11 2.15D-06 1.95D-08 8.6 Total DFT energy = -39.150021525699 One electron energy = -63.625045803104 Coulomb energy = 24.485401310405 Exchange-Corr. energy = -6.041760776731 Nuclear repulsion energy = 6.031383743731 Numeric. integr. density = 8.000001187789 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.024954D+01 MO Center= -1.5D-01, -1.1D-01, 4.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565043 1 C s 2 0.454474 1 C s 10 0.049407 1 C s 6 0.028524 1 C s Vector 2 Occ=2.000000D+00 E=-6.775615D-01 MO Center= 1.5D-01, 1.1D-01, -4.2D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474222 1 C s 10 0.221147 1 C s 2 -0.163244 1 C s 31 0.132619 2 H s 41 0.132629 3 H s 30 0.115390 2 H s 40 0.115406 3 H s 1 -0.107815 1 C s 7 0.085004 1 C px 8 0.060688 1 C py Vector 3 Occ=2.000000D+00 E=-4.169995D-01 MO Center= 1.3D-01, 9.4D-02, -3.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.265902 1 C pz 31 -0.219685 2 H s 41 0.219673 3 H s 5 0.192879 1 C pz 13 0.158402 1 C pz 30 -0.150914 2 H s 40 0.150911 3 H s 7 0.116001 1 C px 32 -0.112961 2 H s 42 0.112953 3 H s Vector 4 Occ=2.000000D+00 E=-2.624291D-01 MO Center= -3.3D-01, -2.4D-01, 9.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.349621 1 C s 6 0.292202 1 C s 7 -0.257266 1 C px 11 -0.225871 1 C px 3 -0.184550 1 C px 8 -0.183689 1 C py 14 0.171681 1 C s 12 -0.161273 1 C py 4 -0.131768 1 C py 31 -0.127145 2 H s Vector 5 Occ=0.000000D+00 E=-1.427459D-01 MO Center= -1.0D-01, -7.4D-02, 2.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.350032 1 C py 8 0.306593 1 C py 11 -0.203690 1 C px 4 0.202305 1 C py 7 -0.178412 1 C px 13 0.167035 1 C pz 9 0.146306 1 C pz 16 0.124031 1 C py 3 -0.117724 1 C px 5 0.096540 1 C pz Vector 6 Occ=0.000000D+00 E=-7.462416D-03 MO Center= 8.4D-01, 6.0D-01, -2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.338703 1 C s 33 -1.596079 2 H s 43 -1.596089 3 H s 15 0.369537 1 C px 6 0.272359 1 C s 16 0.263858 1 C py 32 -0.155045 2 H s 42 -0.155024 3 H s 17 -0.102300 1 C pz 10 -0.089304 1 C s Vector 7 Occ=0.000000D+00 E= 3.224391D-02 MO Center= 9.5D-01, 6.8D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.313403 2 H s 43 -3.313595 3 H s 17 0.928329 1 C pz 15 0.404994 1 C px 16 -0.207326 1 C py 9 0.096525 1 C pz 32 -0.084810 2 H s 42 0.084828 3 H s 5 0.077580 1 C pz 31 -0.048593 2 H s Vector 8 Occ=0.000000D+00 E= 7.143502D-02 MO Center= -9.9D-01, -7.0D-01, 2.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.378101 1 C s 15 1.091138 1 C px 16 0.779052 1 C py 32 -0.403901 2 H s 42 -0.403910 3 H s 17 -0.301971 1 C pz 11 -0.290812 1 C px 6 -0.283989 1 C s 24 -0.257673 1 C dxx 29 -0.249414 1 C dzz Vector 9 Occ=0.000000D+00 E= 7.822702D-02 MO Center= -1.5D-01, -1.0D-01, 4.1D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.955257 1 C py 15 -0.555880 1 C px 17 0.455849 1 C pz 12 -0.409568 1 C py 11 0.238335 1 C px 13 -0.195446 1 C pz 8 -0.133651 1 C py 4 -0.110136 1 C py 7 0.077774 1 C px 3 0.064090 1 C px Vector 10 Occ=0.000000D+00 E= 9.811227D-02 MO Center= -7.0D-01, -5.0D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.205814 2 H s 43 -3.206422 3 H s 17 2.712544 1 C pz 15 1.183417 1 C px 32 1.095271 2 H s 42 -1.095146 3 H s 16 -0.605776 1 C py 13 0.117520 1 C pz 30 0.059712 2 H s 40 -0.059702 3 H s Vector 11 Occ=0.000000D+00 E= 1.157524D-01 MO Center= 7.4D-01, 5.3D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.770870 1 C s 33 -4.022723 2 H s 43 -4.022491 3 H s 10 -2.965597 1 C s 15 1.751736 1 C px 16 1.250828 1 C py 6 0.563785 1 C s 32 -0.533945 2 H s 42 -0.533960 3 H s 17 -0.485042 1 C pz Vector 12 Occ=0.000000D+00 E= 1.562578D-01 MO Center= 4.5D-01, 3.2D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.976240 1 C s 10 3.263158 1 C s 32 -2.965756 2 H s 42 -2.964855 3 H s 11 1.054100 1 C px 15 0.966545 1 C px 12 0.752838 1 C py 16 0.689671 1 C py 43 -0.630067 3 H s 33 -0.626620 2 H s Vector 13 Occ=0.000000D+00 E= 1.708331D-01 MO Center= 7.3D-01, 5.2D-01, -2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 4.154558 2 H s 43 -4.154474 3 H s 32 -1.953529 2 H s 42 1.955771 3 H s 17 1.786994 1 C pz 13 -1.360553 1 C pz 15 0.779233 1 C px 11 -0.593984 1 C px 16 -0.399305 1 C py 31 -0.369223 2 H s Vector 14 Occ=0.000000D+00 E= 4.054674D-01 MO Center= -1.2D-01, -8.9D-02, 3.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.904194 2 H s 42 -1.903650 3 H s 17 1.335413 1 C pz 31 -1.142985 2 H s 41 1.142944 3 H s 13 -0.727463 1 C pz 15 0.582563 1 C px 33 0.541811 2 H s 43 -0.542064 3 H s 11 -0.317476 1 C px Vector 15 Occ=0.000000D+00 E= 4.501841D-01 MO Center= -1.9D-01, -1.4D-01, 5.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.342719 1 C s 6 -3.420260 1 C s 24 -1.870065 1 C dxx 27 -1.810768 1 C dyy 29 -1.783558 1 C dzz 32 -1.736042 2 H s 42 -1.736024 3 H s 14 -1.625851 1 C s 31 0.976275 2 H s 41 0.976589 3 H s Vector 16 Occ=0.000000D+00 E= 4.810002D-01 MO Center= 2.5D-01, 1.8D-01, -6.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.481352 1 C s 14 -7.052267 1 C s 6 -2.996028 1 C s 33 2.214236 2 H s 43 2.214788 3 H s 29 -1.765186 1 C dzz 24 -1.544786 1 C dxx 27 -1.471971 1 C dyy 15 -1.184140 1 C px 32 0.984303 2 H s Vector 17 Occ=0.000000D+00 E= 5.241445D-01 MO Center= 1.1D-01, 7.7D-02, -3.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.260357 1 C s 11 2.304243 1 C px 32 -2.168834 2 H s 42 -2.168837 3 H s 12 1.645351 1 C py 14 -1.544471 1 C s 6 -1.111545 1 C s 33 1.074287 2 H s 43 1.073777 3 H s 31 -0.836486 2 H s Vector 18 Occ=0.000000D+00 E= 5.400149D-01 MO Center= -1.0D-01, -7.3D-02, 2.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.287477 1 C py 11 -0.749205 1 C px 8 -0.738467 1 C py 13 0.614384 1 C pz 16 -0.572955 1 C py 7 0.429727 1 C px 9 -0.352397 1 C pz 15 0.333412 1 C px 17 -0.273414 1 C pz 4 -0.210279 1 C py Vector 19 Occ=0.000000D+00 E= 5.444435D-01 MO Center= 1.6D-01, 1.1D-01, -4.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.559092 1 C dyz 38 -0.358783 2 H py 48 0.358686 3 H py 25 0.354355 1 C dxy 29 0.298618 1 C dzz 26 -0.233850 1 C dxz 37 0.208782 2 H px 47 -0.208725 3 H px 39 -0.171211 2 H pz 49 0.171165 3 H pz Vector 20 Occ=0.000000D+00 E= 5.564696D-01 MO Center= 8.3D-02, 5.9D-02, -2.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.742084 1 C s 32 -1.319441 2 H s 42 -1.318200 3 H s 10 -0.886925 1 C s 33 -0.686288 2 H s 43 -0.688148 3 H s 25 0.635796 1 C dxy 15 0.626273 1 C px 31 0.563939 2 H s 41 0.564543 3 H s Vector 21 Occ=0.000000D+00 E= 5.698551D-01 MO Center= 1.3D-01, 9.5D-02, -3.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.251192 1 C pz 33 -2.941537 2 H s 43 2.941345 3 H s 32 2.407964 2 H s 42 -2.409379 3 H s 17 -1.607805 1 C pz 11 1.418483 1 C px 31 0.996117 2 H s 41 -0.996014 3 H s 26 0.897307 1 C dxz Vector 22 Occ=0.000000D+00 E= 5.913767D-01 MO Center= -8.5D-02, -6.1D-02, 2.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -0.488211 1 C dyy 12 0.458248 1 C py 26 -0.436419 1 C dxz 24 0.397918 1 C dxx 25 -0.399706 1 C dxy 38 -0.334293 2 H py 48 -0.334343 3 H py 11 -0.266662 1 C px 13 0.218676 1 C pz 37 0.194531 2 H px Vector 23 Occ=0.000000D+00 E= 8.991700D-01 MO Center= -1.5D-02, -1.1D-02, 4.6D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.150452 1 C s 31 -1.401812 2 H s 41 -1.401741 3 H s 27 -1.207994 1 C dyy 6 -1.191476 1 C s 14 -1.188181 1 C s 28 -1.148632 1 C dyz 11 1.079428 1 C px 26 1.035479 1 C dxz 25 0.957352 1 C dxy Vector 24 Occ=0.000000D+00 E= 9.023109D-01 MO Center= 3.2D-01, 2.3D-01, -8.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.878521 2 H px 13 -0.763271 1 C pz 49 0.711412 3 H pz 48 -0.580313 3 H py 47 -0.413851 3 H px 39 0.353720 2 H pz 38 0.342431 2 H py 11 -0.333015 1 C px 26 0.305302 1 C dxz 28 0.269395 1 C dyz Vector 25 Occ=0.000000D+00 E= 1.013096D+00 MO Center= 5.9D-02, 4.2D-02, -1.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.475174 1 C dyz 25 0.934695 1 C dxy 38 0.814822 2 H py 48 -0.814297 3 H py 29 0.787993 1 C dzz 26 -0.617355 1 C dxz 37 -0.474159 2 H px 47 0.473853 3 H px 24 -0.418946 1 C dxx 39 0.388833 2 H pz Vector 26 Occ=0.000000D+00 E= 1.041401D+00 MO Center= 1.7D-01, 1.2D-01, -4.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.925337 1 C dyy 38 -0.910858 2 H py 48 -0.911441 3 H py 26 0.827090 1 C dxz 12 0.795964 1 C py 24 -0.754406 1 C dxx 25 0.757945 1 C dxy 37 0.530044 2 H px 47 0.530383 3 H px 11 -0.463185 1 C px Vector 27 Occ=0.000000D+00 E= 1.059855D+00 MO Center= -3.4D-02, -2.5D-02, 9.9D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.867059 2 H s 41 -1.867463 3 H s 26 1.779168 1 C dxz 28 1.569679 1 C dyz 13 1.552744 1 C pz 24 0.882720 1 C dxx 11 0.677524 1 C px 32 -0.612264 2 H s 42 0.612191 3 H s 17 -0.600849 1 C pz Vector 28 Occ=0.000000D+00 E= 1.214534D+00 MO Center= -3.1D-02, -2.2D-02, 9.0D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.256672 1 C s 25 2.100290 1 C dxy 26 -1.440782 1 C dxz 29 -1.324889 1 C dzz 11 1.298466 1 C px 37 -1.177401 2 H px 49 1.049592 3 H pz 12 0.927116 1 C py 48 -0.768210 3 H py 39 -0.596445 2 H pz Vector 29 Occ=0.000000D+00 E= 1.370736D+00 MO Center= -4.1D-01, -2.9D-01, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.882239 1 C s 6 -4.584549 1 C s 29 -4.058659 1 C dzz 24 -3.492410 1 C dxx 31 3.087596 2 H s 41 3.087136 3 H s 27 -2.865764 1 C dyy 14 -2.819849 1 C s 39 1.613532 2 H pz 47 -1.569709 3 H px Vector 30 Occ=0.000000D+00 E= 1.417754D+00 MO Center= 1.4D-01, 1.0D-01, -4.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 3.452410 2 H s 41 -3.451352 3 H s 13 3.178128 1 C pz 26 2.494219 1 C dxz 28 2.201609 1 C dyz 32 2.030823 2 H s 42 -2.027466 3 H s 39 1.836024 2 H pz 9 1.818651 1 C pz 47 1.801729 3 H px Vector 31 Occ=0.000000D+00 E= 1.436635D+00 MO Center= 3.1D-01, 2.2D-01, -8.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.460155 1 C s 27 -2.389525 1 C dyy 24 -2.059082 1 C dxx 14 -1.923264 1 C s 32 -1.778968 2 H s 42 -1.783196 3 H s 29 -1.730723 1 C dzz 11 1.170931 1 C px 41 -1.170794 3 H s 31 -1.163628 2 H s Vector 32 Occ=0.000000D+00 E= 2.501872D+00 MO Center= 2.6D-01, 1.9D-01, -7.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.634047 2 H s 41 -2.641947 3 H s 30 -1.119486 2 H s 40 1.122330 3 H s 13 1.034946 1 C pz 39 0.829701 2 H pz 47 0.784768 3 H px 9 0.766144 1 C pz 17 -0.614969 1 C pz 49 0.565954 3 H pz Vector 33 Occ=0.000000D+00 E= 2.524951D+00 MO Center= 2.8D-01, 2.0D-01, -7.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 3.050971 2 H s 41 3.044165 3 H s 10 -2.518012 1 C s 14 2.401441 1 C s 11 -1.164062 1 C px 30 -1.125365 2 H s 40 -1.122460 3 H s 12 -0.831872 1 C py 33 -0.760369 2 H s 43 -0.759277 3 H s Vector 34 Occ=0.000000D+00 E= 2.664272D+00 MO Center= -1.1D-01, -8.2D-02, 3.2D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.264146 1 C py 4 -1.046257 1 C py 7 -0.735628 1 C px 3 0.608835 1 C px 9 0.603250 1 C pz 12 -0.571880 1 C py 5 -0.499274 1 C pz 11 0.332787 1 C px 13 -0.272901 1 C pz 16 0.208454 1 C py Vector 35 Occ=0.000000D+00 E= 3.049812D+00 MO Center= -4.5D-03, -3.4D-03, 1.6D-03, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.181757 2 H s 41 2.179822 3 H s 6 -1.443057 1 C s 7 -1.292549 1 C px 29 -1.295944 1 C dzz 8 -0.923127 1 C py 26 -0.896851 1 C dxz 20 0.759893 1 C dxz 39 0.682427 2 H pz 28 0.659598 1 C dyz Vector 36 Occ=0.000000D+00 E= 3.072875D+00 MO Center= 4.2D-02, 3.0D-02, -1.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.889146 2 H s 41 -1.892327 3 H s 26 1.324777 1 C dxz 28 1.168103 1 C dyz 9 0.875094 1 C pz 20 -0.837866 1 C dxz 13 0.828541 1 C pz 22 -0.739080 1 C dyz 24 0.657588 1 C dxx 18 -0.415336 1 C dxx Vector 37 Occ=0.000000D+00 E= 3.127586D+00 MO Center= -6.6D-02, -4.7D-02, 1.9D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.128824 1 C dyz 19 0.715701 1 C dxy 23 0.602843 1 C dzz 28 -0.598957 1 C dyz 20 -0.471848 1 C dxz 25 -0.379747 1 C dxy 18 -0.321059 1 C dxx 29 -0.319872 1 C dzz 21 -0.281784 1 C dyy 35 -0.276956 2 H py Vector 38 Occ=0.000000D+00 E= 3.171956D+00 MO Center= -1.0D-01, -7.5D-02, 2.9D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.822447 1 C dyy 20 0.735323 1 C dxz 18 -0.670022 1 C dxx 19 0.672808 1 C dxy 27 -0.426898 1 C dyy 26 -0.381678 1 C dxz 24 0.347777 1 C dxx 25 -0.349221 1 C dxy 35 0.226665 2 H py 45 0.226423 3 H py Vector 39 Occ=0.000000D+00 E= 3.212433D+00 MO Center= 2.9D-02, 2.1D-02, -7.7D-03, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.782952 1 C s 19 -1.130318 1 C dxy 22 0.820929 1 C dyz 6 -0.770199 1 C s 27 -0.749062 1 C dyy 25 0.657277 1 C dxy 14 -0.641812 1 C s 29 -0.544272 1 C dzz 7 -0.430666 1 C px 24 -0.428963 1 C dxx Vector 40 Occ=0.000000D+00 E= 3.360309D+00 MO Center= -1.9D-01, -1.4D-01, 5.4D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.899394 2 H s 41 2.892408 3 H s 6 -2.472855 1 C s 7 -2.158334 1 C px 24 -1.761653 1 C dxx 8 -1.543060 1 C py 29 -1.439768 1 C dzz 25 -1.417720 1 C dxy 39 1.300236 2 H pz 27 -1.096484 1 C dyy Vector 41 Occ=0.000000D+00 E= 3.381434D+00 MO Center= -3.4D-02, -2.5D-02, 1.0D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.966839 1 C pz 31 2.794933 2 H s 41 -2.802772 3 H s 26 1.670878 1 C dxz 28 1.473120 1 C dyz 47 1.340929 3 H px 13 1.326319 1 C pz 7 1.297679 1 C px 5 -1.247985 1 C pz 39 1.192390 2 H pz Vector 42 Occ=0.000000D+00 E= 3.835784D+00 MO Center= 3.7D-01, 2.7D-01, -1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.817517 1 C pz 34 -0.746889 2 H px 49 0.746958 3 H pz 31 0.725936 2 H s 41 -0.726295 3 H s 46 -0.672672 3 H pz 39 0.652300 2 H pz 26 0.484823 1 C dxz 45 0.486409 3 H py 37 0.476200 2 H px Vector 43 Occ=0.000000D+00 E= 3.878208D+00 MO Center= 3.2D-01, 2.3D-01, -9.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.651355 2 H py 45 -0.650344 3 H py 22 0.569523 1 C dyz 38 -0.499870 2 H py 48 0.499076 3 H py 28 -0.478111 1 C dyz 34 -0.379035 2 H px 44 0.378447 3 H px 19 0.360770 1 C dxy 36 0.310827 2 H pz Vector 44 Occ=0.000000D+00 E= 3.911261D+00 MO Center= 3.3D-01, 2.3D-01, -9.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.674216 2 H py 45 0.675172 3 H py 38 -0.542430 2 H py 48 -0.543185 3 H py 12 0.412566 1 C py 34 -0.392338 2 H px 44 -0.392895 3 H px 21 -0.338832 1 C dyy 36 0.321736 2 H pz 46 0.322192 3 H pz Vector 45 Occ=0.000000D+00 E= 4.009407D+00 MO Center= 2.9D-01, 2.1D-01, -8.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.792330 1 C s 29 -0.776361 1 C dzz 34 0.697145 2 H px 6 -0.673566 1 C s 37 -0.623907 2 H px 19 -0.567712 1 C dxy 46 -0.568637 3 H pz 26 -0.560659 1 C dxz 47 -0.483822 3 H px 20 0.470030 1 C dxz Vector 46 Occ=0.000000D+00 E= 4.448670D+00 MO Center= 2.8D-01, 2.0D-01, -7.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.827500 1 C s 32 -0.853685 2 H s 42 -0.853535 3 H s 36 0.766511 2 H pz 44 -0.680303 3 H px 22 0.600536 1 C dyz 6 -0.585688 1 C s 20 -0.554279 1 C dxz 46 -0.548510 3 H pz 19 -0.484788 1 C dxy Vector 47 Occ=0.000000D+00 E= 4.887126D+00 MO Center= 2.0D-01, 1.4D-01, -5.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.975654 1 C dxz 22 0.860676 1 C dyz 9 0.819601 1 C pz 44 0.733488 3 H px 36 0.711371 2 H pz 32 -0.665450 2 H s 42 0.665667 3 H s 13 -0.546455 1 C pz 18 0.484040 1 C dxx 35 -0.472588 2 H py Vector 48 Occ=0.000000D+00 E= 8.669099D+00 MO Center= -1.5D-01, -1.1D-01, 4.2D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.966341 1 C s 10 5.670546 1 C s 18 -3.179491 1 C dxx 21 -3.176210 1 C dyy 23 -3.176464 1 C dzz 27 -2.275729 1 C dyy 24 -2.230999 1 C dxx 29 -2.215597 1 C dzz 2 -1.814752 1 C s 14 -1.202423 1 C s Vector 49 Occ=0.000000D+00 E= 3.402944D+01 MO Center= -1.4D-01, -1.0D-01, 3.9D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.801211 1 C s 6 5.734949 1 C s 2 -4.381451 1 C s 21 -2.639908 1 C dyy 18 -2.626264 1 C dxx 23 -2.607612 1 C dzz 1 2.510836 1 C s 27 -2.503024 1 C dyy 24 -2.418663 1 C dxx 29 -2.392922 1 C dzz center of mass -------------- x = -0.12946271 y = -0.09279573 z = 0.03658664 moments of inertia (a.u.) ------------------ 5.632079778853 -0.938281063302 -1.350577274513 -0.938281063302 7.168115762696 1.336748597836 -1.350577274513 1.336748597836 3.903833081550 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -4.000000 -4.000000 8.000000 1 1 0 0 0.591121 0.367605 0.367605 -0.144089 1 0 1 0 0.422049 0.263892 0.263892 -0.105736 1 0 0 1 -0.163590 -0.104729 -0.104729 0.045868 2 2 0 0 -6.486317 -4.476886 -4.476886 2.467454 2 1 1 0 -1.070183 -0.918017 -0.918017 0.765850 2 1 0 1 0.230249 -0.586891 -0.586891 1.404031 2 0 2 0 -5.655776 -3.356301 -3.356301 1.056827 2 0 1 1 0.412721 0.846726 0.846726 -1.280732 2 0 0 2 -5.420173 -4.908076 -4.908076 4.395978 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 8 Alpha electrons : 4 Beta electrons : 4 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 49 number of shells: 23 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. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 139 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=C1H2 charge=0 mult=1 machinejob:Shirky charge = 0.00 wavefunction = closed shell DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.200574 0.078373 0.000008 -0.000006 0.000023 2 H 0.131845 0.875170 -1.673191 0.000006 0.000008 -0.000009 3 H 1.406519 0.222540 1.248821 -0.000014 -0.000001 -0.000015 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.58 | ---------------------------------------- | WALL | 0.00 | 0.58 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -39.15002153 -2.9D-07 0.00002 0.00001 0.00061 0.00120 9.8 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.10940 0.00001 2 Stretch 1 3 1.10934 -0.00002 3 Bend 2 1 3 101.81019 -0.00001 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -39.15002153 -2.9D-07 0.00002 0.00001 0.00061 0.00120 9.8 ok ok ok ok Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.10940 0.00001 2 Stretch 1 3 1.10934 -0.00002 3 Bend 2 1 3 101.81019 -0.00001 Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.14838596 -0.10613938 0.04147322 2 H 1.0000 0.06976916 0.46311997 -0.88541482 3 H 1.0000 0.74429805 0.11776316 0.66084785 Atomic Mass ----------- C 12.000000 H 1.007825 Effective nuclear repulsion energy (a.u.) 6.0313837437 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- -0.1440888973 -0.1057360879 0.0458681262 Final and change from initial internal coordinates -------------------------------------------------- Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.10940 0.01259 2 Stretch 1 3 1.10934 0.01078 3 Bend 2 1 3 101.81019 -2.91695 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 C | 2.09646 | 1.10940 3 H | 1 C | 2.09635 | 1.10934 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 C | 3 H | 101.81 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Task times cpu: 9.7s wall: 9.8s NWChem Input Module ------------------- NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- NWChem Finite-difference Hessian -------------------------------- NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 8 Alpha electrons : 4 Beta electrons : 4 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 49 number of shells: 23 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. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 139 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=C1H2 charge=0 mult=1 machinejob:Shirky Time after variat. SCF: 9.8 Time prior to 1st pass: 9.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62257154 Stack Space remaining (MW): 62.26 62258788 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -39.1500215285 -4.52D+01 8.23D-08 1.13D-11 10.1 d= 0,ls=0.0,diis 2 -39.1500215285 -1.30D-12 3.50D-08 3.29D-12 10.4 Total DFT energy = -39.150021528475 One electron energy = -63.624806585163 Coulomb energy = 24.485125756723 Exchange-Corr. energy = -6.041724443766 Nuclear repulsion energy = 6.031383743731 Numeric. integr. density = 8.000001187659 Total iterative time = 0.6s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.024954D+01 MO Center= -1.5D-01, -1.1D-01, 4.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565043 1 C s 2 0.454474 1 C s 10 0.049407 1 C s 6 0.028524 1 C s Vector 2 Occ=2.000000D+00 E=-6.775611D-01 MO Center= 1.5D-01, 1.1D-01, -4.2D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.474222 1 C s 10 0.221147 1 C s 2 -0.163244 1 C s 31 0.132618 2 H s 41 0.132630 3 H s 30 0.115389 2 H s 40 0.115407 3 H s 1 -0.107815 1 C s 7 0.085004 1 C px 8 0.060688 1 C py Vector 3 Occ=2.000000D+00 E=-4.169991D-01 MO Center= 1.3D-01, 9.4D-02, -3.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.265902 1 C pz 31 -0.219685 2 H s 41 0.219673 3 H s 5 0.192879 1 C pz 13 0.158402 1 C pz 30 -0.150914 2 H s 40 0.150911 3 H s 7 0.116001 1 C px 32 -0.112961 2 H s 42 0.112953 3 H s Vector 4 Occ=2.000000D+00 E=-2.624292D-01 MO Center= -3.3D-01, -2.4D-01, 9.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.349621 1 C s 6 0.292202 1 C s 7 -0.257267 1 C px 11 -0.225871 1 C px 3 -0.184550 1 C px 8 -0.183689 1 C py 14 0.171681 1 C s 12 -0.161273 1 C py 4 -0.131769 1 C py 31 -0.127145 2 H s Vector 5 Occ=0.000000D+00 E=-1.427457D-01 MO Center= -1.0D-01, -7.4D-02, 2.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.350032 1 C py 8 0.306593 1 C py 11 -0.203690 1 C px 4 0.202305 1 C py 7 -0.178412 1 C px 13 0.167035 1 C pz 9 0.146306 1 C pz 16 0.124031 1 C py 3 -0.117724 1 C px 5 0.096540 1 C pz Vector 6 Occ=0.000000D+00 E=-7.462277D-03 MO Center= 8.4D-01, 6.0D-01, -2.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.338707 1 C s 33 -1.596070 2 H s 43 -1.596102 3 H s 15 0.369540 1 C px 6 0.272359 1 C s 16 0.263858 1 C py 32 -0.155045 2 H s 42 -0.155025 3 H s 17 -0.102298 1 C pz 10 -0.089304 1 C s Vector 7 Occ=0.000000D+00 E= 3.224398D-02 MO Center= 9.5D-01, 6.8D-01, -2.6D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.313410 2 H s 43 -3.313586 3 H s 17 0.928328 1 C pz 15 0.404992 1 C px 16 -0.207326 1 C py 9 0.096525 1 C pz 32 -0.084813 2 H s 42 0.084828 3 H s 5 0.077580 1 C pz 31 -0.048593 2 H s Vector 8 Occ=0.000000D+00 E= 7.143505D-02 MO Center= -9.9D-01, -7.0D-01, 2.7D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.378102 1 C s 15 1.091132 1 C px 16 0.779052 1 C py 32 -0.403901 2 H s 42 -0.403905 3 H s 17 -0.301977 1 C pz 11 -0.290813 1 C px 6 -0.283990 1 C s 24 -0.257673 1 C dxx 29 -0.249415 1 C dzz Vector 9 Occ=0.000000D+00 E= 7.822705D-02 MO Center= -1.5D-01, -1.0D-01, 4.1D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.955257 1 C py 15 -0.555880 1 C px 17 0.455849 1 C pz 12 -0.409568 1 C py 11 0.238335 1 C px 13 -0.195446 1 C pz 8 -0.133651 1 C py 4 -0.110136 1 C py 7 0.077774 1 C px 3 0.064090 1 C px Vector 10 Occ=0.000000D+00 E= 9.811226D-02 MO Center= -7.0D-01, -5.0D-01, 1.9D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.205816 2 H s 43 -3.206428 3 H s 17 2.712545 1 C pz 15 1.183421 1 C px 32 1.095268 2 H s 42 -1.095148 3 H s 16 -0.605774 1 C py 13 0.117519 1 C pz 30 0.059711 2 H s 40 -0.059702 3 H s Vector 11 Occ=0.000000D+00 E= 1.157525D-01 MO Center= 7.4D-01, 5.3D-01, -2.1D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.770876 1 C s 33 -4.022714 2 H s 43 -4.022502 3 H s 10 -2.965591 1 C s 15 1.751741 1 C px 16 1.250829 1 C py 6 0.563784 1 C s 32 -0.533955 2 H s 42 -0.533960 3 H s 17 -0.485040 1 C pz Vector 12 Occ=0.000000D+00 E= 1.562580D-01 MO Center= 4.5D-01, 3.2D-01, -1.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.976225 1 C s 10 3.263166 1 C s 32 -2.965732 2 H s 42 -2.964879 3 H s 11 1.054107 1 C px 15 0.966532 1 C px 12 0.752834 1 C py 16 0.689675 1 C py 43 -0.630004 3 H s 33 -0.626671 2 H s Vector 13 Occ=0.000000D+00 E= 1.708332D-01 MO Center= 7.3D-01, 5.2D-01, -2.0D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 4.154558 2 H s 43 -4.154470 3 H s 32 -1.953567 2 H s 42 1.955734 3 H s 17 1.786990 1 C pz 13 -1.360557 1 C pz 15 0.779241 1 C px 11 -0.593971 1 C px 16 -0.399298 1 C py 31 -0.369226 2 H s Vector 14 Occ=0.000000D+00 E= 4.054676D-01 MO Center= -1.2D-01, -8.9D-02, 3.5D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.904186 2 H s 42 -1.903655 3 H s 17 1.335412 1 C pz 31 -1.142982 2 H s 41 1.142947 3 H s 13 -0.727464 1 C pz 15 0.582566 1 C px 33 0.541810 2 H s 43 -0.542067 3 H s 11 -0.317477 1 C px Vector 15 Occ=0.000000D+00 E= 4.501841D-01 MO Center= -1.9D-01, -1.4D-01, 5.3D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.342752 1 C s 6 -3.420275 1 C s 24 -1.870072 1 C dxx 27 -1.810775 1 C dyy 29 -1.783568 1 C dzz 32 -1.736029 2 H s 42 -1.736017 3 H s 14 -1.625891 1 C s 31 0.976277 2 H s 41 0.976584 3 H s Vector 16 Occ=0.000000D+00 E= 4.810004D-01 MO Center= 2.5D-01, 1.8D-01, -6.8D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.481294 1 C s 14 -7.052255 1 C s 6 -2.996007 1 C s 33 2.214227 2 H s 43 2.214784 3 H s 29 -1.765175 1 C dzz 24 -1.544775 1 C dxx 27 -1.471960 1 C dyy 15 -1.184142 1 C px 32 0.984322 2 H s Vector 17 Occ=0.000000D+00 E= 5.241447D-01 MO Center= 1.1D-01, 7.7D-02, -3.0D-02, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.260386 1 C s 11 2.304247 1 C px 32 -2.168824 2 H s 42 -2.168843 3 H s 12 1.645348 1 C py 14 -1.544491 1 C s 6 -1.111557 1 C s 33 1.074282 2 H s 43 1.073794 3 H s 31 -0.836482 2 H s Vector 18 Occ=0.000000D+00 E= 5.400150D-01 MO Center= -1.0D-01, -7.3D-02, 2.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.287478 1 C py 11 -0.749206 1 C px 8 -0.738467 1 C py 13 0.614385 1 C pz 16 -0.572955 1 C py 7 0.429727 1 C px 9 -0.352397 1 C pz 15 0.333413 1 C px 17 -0.273414 1 C pz 4 -0.210279 1 C py Vector 19 Occ=0.000000D+00 E= 5.444437D-01 MO Center= 1.6D-01, 1.1D-01, -4.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.559093 1 C dyz 38 -0.358780 2 H py 48 0.358689 3 H py 25 0.354355 1 C dxy 29 0.298618 1 C dzz 26 -0.233851 1 C dxz 37 0.208780 2 H px 47 -0.208727 3 H px 39 -0.171210 2 H pz 49 0.171166 3 H pz Vector 20 Occ=0.000000D+00 E= 5.564698D-01 MO Center= 8.3D-02, 5.9D-02, -2.3D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.742077 1 C s 32 -1.319445 2 H s 42 -1.318204 3 H s 10 -0.886907 1 C s 33 -0.686288 2 H s 43 -0.688140 3 H s 25 0.635797 1 C dxy 15 0.626270 1 C px 31 0.563940 2 H s 41 0.564538 3 H s Vector 21 Occ=0.000000D+00 E= 5.698552D-01 MO Center= 1.3D-01, 9.5D-02, -3.6D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.251194 1 C pz 33 -2.941543 2 H s 43 2.941338 3 H s 32 2.407976 2 H s 42 -2.409368 3 H s 17 -1.607805 1 C pz 11 1.418476 1 C px 31 0.996117 2 H s 41 -0.996013 3 H s 26 0.897306 1 C dxz Vector 22 Occ=0.000000D+00 E= 5.913769D-01 MO Center= -8.5D-02, -6.1D-02, 2.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 -0.488212 1 C dyy 12 0.458245 1 C py 26 -0.436421 1 C dxz 24 0.397917 1 C dxx 25 -0.399704 1 C dxy 38 -0.334294 2 H py 48 -0.334342 3 H py 11 -0.266661 1 C px 13 0.218675 1 C pz 37 0.194532 2 H px Vector 23 Occ=0.000000D+00 E= 8.991700D-01 MO Center= -1.5D-02, -1.1D-02, 4.6D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.150452 1 C s 31 -1.401816 2 H s 41 -1.401739 3 H s 27 -1.207994 1 C dyy 6 -1.191475 1 C s 14 -1.188181 1 C s 28 -1.148630 1 C dyz 11 1.079424 1 C px 26 1.035482 1 C dxz 25 0.957353 1 C dxy Vector 24 Occ=0.000000D+00 E= 9.023112D-01 MO Center= 3.2D-01, 2.3D-01, -8.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.878521 2 H px 13 -0.763266 1 C pz 49 0.711413 3 H pz 48 -0.580313 3 H py 47 -0.413849 3 H px 39 0.353719 2 H pz 38 0.342432 2 H py 11 -0.333026 1 C px 26 0.305290 1 C dxz 28 0.269408 1 C dyz Vector 25 Occ=0.000000D+00 E= 1.013096D+00 MO Center= 5.9D-02, 4.2D-02, -1.6D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.475175 1 C dyz 25 0.934699 1 C dxy 38 0.814817 2 H py 48 -0.814301 3 H py 29 0.787992 1 C dzz 26 -0.617350 1 C dxz 37 -0.474156 2 H px 47 0.473856 3 H px 24 -0.418950 1 C dxx 39 0.388831 2 H pz Vector 26 Occ=0.000000D+00 E= 1.041401D+00 MO Center= 1.7D-01, 1.2D-01, -4.8D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.925339 1 C dyy 38 -0.910862 2 H py 48 -0.911436 3 H py 26 0.827093 1 C dxz 12 0.795964 1 C py 24 -0.754404 1 C dxx 25 0.757940 1 C dxy 37 0.530046 2 H px 47 0.530380 3 H px 11 -0.463185 1 C px Vector 27 Occ=0.000000D+00 E= 1.059855D+00 MO Center= -3.4D-02, -2.5D-02, 9.9D-03, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.867064 2 H s 41 -1.867462 3 H s 26 1.779168 1 C dxz 28 1.569681 1 C dyz 13 1.552746 1 C pz 24 0.882718 1 C dxx 11 0.677523 1 C px 32 -0.612262 2 H s 42 0.612191 3 H s 17 -0.600850 1 C pz Vector 28 Occ=0.000000D+00 E= 1.214535D+00 MO Center= -3.1D-02, -2.2D-02, 9.0D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 2.256671 1 C s 25 2.100290 1 C dxy 26 -1.440782 1 C dxz 29 -1.324889 1 C dzz 11 1.298467 1 C px 37 -1.177402 2 H px 49 1.049591 3 H pz 12 0.927115 1 C py 48 -0.768209 3 H py 39 -0.596445 2 H pz Vector 29 Occ=0.000000D+00 E= 1.370736D+00 MO Center= -4.1D-01, -2.9D-01, 1.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 5.882266 1 C s 6 -4.584552 1 C s 29 -4.058664 1 C dzz 24 -3.492415 1 C dxx 31 3.087595 2 H s 41 3.087131 3 H s 27 -2.865770 1 C dyy 14 -2.819854 1 C s 39 1.613532 2 H pz 47 -1.569705 3 H px Vector 30 Occ=0.000000D+00 E= 1.417754D+00 MO Center= 1.4D-01, 1.0D-01, -4.0D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 3.452382 2 H s 41 -3.451380 3 H s 13 3.178120 1 C pz 26 2.494231 1 C dxz 28 2.201595 1 C dyz 32 2.030784 2 H s 42 -2.027505 3 H s 39 1.836002 2 H pz 9 1.818647 1 C pz 47 1.801751 3 H px Vector 31 Occ=0.000000D+00 E= 1.436635D+00 MO Center= 3.1D-01, 2.2D-01, -8.4D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 10.460140 1 C s 27 -2.389508 1 C dyy 24 -2.059100 1 C dxx 14 -1.923257 1 C s 32 -1.779014 2 H s 42 -1.783155 3 H s 29 -1.730696 1 C dzz 11 1.170905 1 C px 41 -1.170728 3 H s 31 -1.163710 2 H s Vector 32 Occ=0.000000D+00 E= 2.501873D+00 MO Center= 2.6D-01, 1.9D-01, -7.0D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.633954 2 H s 41 -2.642038 3 H s 30 -1.119453 2 H s 40 1.122363 3 H s 13 1.034936 1 C pz 39 0.829678 2 H pz 47 0.784788 3 H px 9 0.766141 1 C pz 17 -0.614963 1 C pz 49 0.565970 3 H pz Vector 33 Occ=0.000000D+00 E= 2.524951D+00 MO Center= 2.8D-01, 2.0D-01, -7.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 3.051047 2 H s 41 3.044088 3 H s 10 -2.518012 1 C s 14 2.401441 1 C s 11 -1.164048 1 C px 30 -1.125398 2 H s 40 -1.122427 3 H s 12 -0.831879 1 C py 33 -0.760382 2 H s 43 -0.759263 3 H s Vector 34 Occ=0.000000D+00 E= 2.664272D+00 MO Center= -1.1D-01, -8.2D-02, 3.2D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.264146 1 C py 4 -1.046257 1 C py 7 -0.735628 1 C px 3 0.608835 1 C px 9 0.603250 1 C pz 12 -0.571880 1 C py 5 -0.499274 1 C pz 11 0.332787 1 C px 13 -0.272901 1 C pz 16 0.208454 1 C py Vector 35 Occ=0.000000D+00 E= 3.049812D+00 MO Center= -4.5D-03, -3.4D-03, 1.6D-03, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.181752 2 H s 41 2.179828 3 H s 6 -1.443057 1 C s 7 -1.292550 1 C px 29 -1.295943 1 C dzz 8 -0.923126 1 C py 26 -0.896856 1 C dxz 20 0.759897 1 C dxz 39 0.682428 2 H pz 28 0.659594 1 C dyz Vector 36 Occ=0.000000D+00 E= 3.072875D+00 MO Center= 4.2D-02, 3.0D-02, -1.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.889156 2 H s 41 -1.892319 3 H s 26 1.324774 1 C dxz 28 1.168105 1 C dyz 9 0.875096 1 C pz 20 -0.837863 1 C dxz 13 0.828542 1 C pz 22 -0.739079 1 C dyz 24 0.657585 1 C dxx 18 -0.415338 1 C dxx Vector 37 Occ=0.000000D+00 E= 3.127587D+00 MO Center= -6.6D-02, -4.7D-02, 1.9D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.128824 1 C dyz 19 0.715703 1 C dxy 23 0.602843 1 C dzz 28 -0.598957 1 C dyz 20 -0.471846 1 C dxz 25 -0.379748 1 C dxy 18 -0.321061 1 C dxx 29 -0.319872 1 C dzz 21 -0.281782 1 C dyy 35 -0.276955 2 H py Vector 38 Occ=0.000000D+00 E= 3.171957D+00 MO Center= -1.0D-01, -7.5D-02, 2.9D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.822448 1 C dyy 20 0.735325 1 C dxz 18 -0.670021 1 C dxx 19 0.672806 1 C dxy 27 -0.426899 1 C dyy 26 -0.381679 1 C dxz 24 0.347777 1 C dxx 25 -0.349220 1 C dxy 35 0.226666 2 H py 45 0.226423 3 H py Vector 39 Occ=0.000000D+00 E= 3.212434D+00 MO Center= 2.9D-02, 2.1D-02, -7.7D-03, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.782952 1 C s 19 -1.130318 1 C dxy 22 0.820931 1 C dyz 6 -0.770198 1 C s 27 -0.749061 1 C dyy 25 0.657277 1 C dxy 14 -0.641812 1 C s 29 -0.544270 1 C dzz 7 -0.430667 1 C px 24 -0.428964 1 C dxx Vector 40 Occ=0.000000D+00 E= 3.360309D+00 MO Center= -1.9D-01, -1.4D-01, 5.4D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.899387 2 H s 41 2.892414 3 H s 6 -2.472855 1 C s 7 -2.158337 1 C px 24 -1.761655 1 C dxx 8 -1.543059 1 C py 29 -1.439767 1 C dzz 25 -1.417720 1 C dxy 39 1.300233 2 H pz 27 -1.096483 1 C dyy Vector 41 Occ=0.000000D+00 E= 3.381434D+00 MO Center= -3.4D-02, -2.5D-02, 1.0D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.966840 1 C pz 31 2.794938 2 H s 41 -2.802766 3 H s 26 1.670878 1 C dxz 28 1.473122 1 C dyz 47 1.340927 3 H px 13 1.326320 1 C pz 7 1.297674 1 C px 5 -1.247985 1 C pz 39 1.192394 2 H pz Vector 42 Occ=0.000000D+00 E= 3.835785D+00 MO Center= 3.7D-01, 2.7D-01, -1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.817516 1 C pz 34 -0.746886 2 H px 49 0.746959 3 H pz 31 0.725938 2 H s 41 -0.726293 3 H s 46 -0.672675 3 H pz 39 0.652299 2 H pz 26 0.484820 1 C dxz 45 0.486411 3 H py 37 0.476198 2 H px Vector 43 Occ=0.000000D+00 E= 3.878208D+00 MO Center= 3.2D-01, 2.3D-01, -9.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.651341 2 H py 45 -0.650359 3 H py 22 0.569523 1 C dyz 38 -0.499858 2 H py 48 0.499088 3 H py 28 -0.478111 1 C dyz 34 -0.379026 2 H px 44 0.378455 3 H px 19 0.360776 1 C dxy 36 0.310820 2 H pz Vector 44 Occ=0.000000D+00 E= 3.911262D+00 MO Center= 3.3D-01, 2.3D-01, -9.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.674231 2 H py 45 0.675158 3 H py 38 -0.542441 2 H py 48 -0.543174 3 H py 12 0.412566 1 C py 34 -0.392347 2 H px 44 -0.392886 3 H px 21 -0.338835 1 C dyy 36 0.321743 2 H pz 46 0.322186 3 H pz Vector 45 Occ=0.000000D+00 E= 4.009408D+00 MO Center= 2.9D-01, 2.1D-01, -8.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.792329 1 C s 29 -0.776360 1 C dzz 34 0.697149 2 H px 6 -0.673566 1 C s 37 -0.623909 2 H px 19 -0.567712 1 C dxy 46 -0.568634 3 H pz 26 -0.560660 1 C dxz 47 -0.483822 3 H px 20 0.470031 1 C dxz Vector 46 Occ=0.000000D+00 E= 4.448670D+00 MO Center= 2.8D-01, 2.0D-01, -7.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.827500 1 C s 32 -0.853684 2 H s 42 -0.853536 3 H s 36 0.766510 2 H pz 44 -0.680304 3 H px 22 0.600535 1 C dyz 6 -0.585688 1 C s 20 -0.554281 1 C dxz 46 -0.548511 3 H pz 19 -0.484788 1 C dxy Vector 47 Occ=0.000000D+00 E= 4.887126D+00 MO Center= 2.0D-01, 1.4D-01, -5.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.975654 1 C dxz 22 0.860677 1 C dyz 9 0.819601 1 C pz 44 0.733488 3 H px 36 0.711372 2 H pz 32 -0.665451 2 H s 42 0.665666 3 H s 13 -0.546455 1 C pz 18 0.484040 1 C dxx 35 -0.472589 2 H py Vector 48 Occ=0.000000D+00 E= 8.669099D+00 MO Center= -1.5D-01, -1.1D-01, 4.2D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.966341 1 C s 10 5.670546 1 C s 18 -3.179491 1 C dxx 21 -3.176210 1 C dyy 23 -3.176464 1 C dzz 27 -2.275729 1 C dyy 24 -2.230999 1 C dxx 29 -2.215597 1 C dzz 2 -1.814752 1 C s 14 -1.202423 1 C s Vector 49 Occ=0.000000D+00 E= 3.402944D+01 MO Center= -1.4D-01, -1.0D-01, 3.9D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.801211 1 C s 6 5.734949 1 C s 2 -4.381451 1 C s 21 -2.639908 1 C dyy 18 -2.626264 1 C dxx 23 -2.607612 1 C dzz 1 2.510836 1 C s 27 -2.503024 1 C dyy 24 -2.418663 1 C dxx 29 -2.392922 1 C dzz center of mass -------------- x = -0.12946271 y = -0.09279573 z = 0.03658664 moments of inertia (a.u.) ------------------ 5.632079778853 -0.938281063302 -1.350577274513 -0.938281063302 7.168115762696 1.336748597836 -1.350577274513 1.336748597836 3.903833081550 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -4.000000 -4.000000 8.000000 1 1 0 0 0.591121 0.367605 0.367605 -0.144089 1 0 1 0 0.422051 0.263893 0.263893 -0.105736 1 0 0 1 -0.163594 -0.104731 -0.104731 0.045868 2 2 0 0 -6.486316 -4.476885 -4.476885 2.467454 2 1 1 0 -1.070182 -0.918016 -0.918016 0.765850 2 1 0 1 0.230247 -0.586892 -0.586892 1.404031 2 0 2 0 -5.655776 -3.356301 -3.356301 1.056827 2 0 1 1 0.412720 0.846726 0.846726 -1.280732 2 0 0 2 -5.420174 -4.908076 -4.908076 4.395978 Saving state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C1H2-84444.movecs initial hessian zero matrix atom: 1 xyz: 1(+) wall time: 10.5 date: Tue Apr 3 22:29:15 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 10.5 Time prior to 1st pass: 10.5 Total DFT energy = -39.150009801452 One electron energy = -63.650461751629 Coulomb energy = 24.498982473299 Exchange-Corr. energy = -6.043586923386 Nuclear repulsion energy = 6.045056400264 Numeric. integr. density = 8.000001328561 Total iterative time = 1.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.270409 -0.200574 0.078373 0.002354 0.000939 0.000858 2 H 0.131845 0.875170 -1.673191 0.000000 0.000000 0.000000 3 H 1.406519 0.222540 1.248821 0.000000 0.000000 0.000000 atom: 1 xyz: 1(-) wall time: 12.9 date: Tue Apr 3 22:29:17 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 12.9 Time prior to 1st pass: 12.9 Total DFT energy = -39.150010068262 One electron energy = -63.599105290464 Coulomb energy = 24.471239251936 Exchange-Corr. energy = -6.039858943107 Nuclear repulsion energy = 6.017714913372 Numeric. integr. density = 8.000001021484 Total iterative time = 1.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.290409 -0.200574 0.078373 -0.002306 -0.000939 -0.000762 2 H 0.131845 0.875170 -1.673191 0.000000 0.000000 0.000000 3 H 1.406519 0.222540 1.248821 0.000000 0.000000 0.000000 atom: 1 xyz: 2(+) wall time: 15.3 date: Tue Apr 3 22:29:19 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 15.3 Time prior to 1st pass: 15.3 Total DFT energy = -39.150016384130 One electron energy = -63.643232340482 Coulomb energy = 24.495182618954 Exchange-Corr. energy = -6.043075201028 Nuclear repulsion energy = 6.041108538427 Numeric. integr. density = 8.000001292970 Total iterative time = 1.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.190574 0.078373 0.000957 0.001045 -0.000995 2 H 0.131845 0.875170 -1.673191 0.000000 0.000000 0.000000 3 H 1.406519 0.222540 1.248821 0.000000 0.000000 0.000000 atom: 1 xyz: 2(-) wall time: 17.7 date: Tue Apr 3 22:29:22 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 17.8 Time prior to 1st pass: 17.8 Total DFT energy = -39.150016208962 One electron energy = -63.606226558967 Coulomb energy = 24.474985020456 Exchange-Corr. energy = -6.040362770167 Nuclear repulsion energy = 6.021588099718 Numeric. integr. density = 8.000001071909 Total iterative time = 1.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.210574 0.078373 -0.000942 -0.001071 0.001019 2 H 0.131845 0.875170 -1.673191 0.000000 0.000000 0.000000 3 H 1.406519 0.222540 1.248821 0.000000 0.000000 0.000000 atom: 1 xyz: 3(+) wall time: 20.1 date: Tue Apr 3 22:29:24 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 20.2 Time prior to 1st pass: 20.2 Total DFT energy = -39.150005781924 One electron energy = -63.617570424708 Coulomb energy = 24.481118776150 Exchange-Corr. energy = -6.041188368280 Nuclear repulsion energy = 6.027634234915 Numeric. integr. density = 8.000001110017 Total iterative time = 1.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.200574 0.088373 0.000835 -0.000980 0.003126 2 H 0.131845 0.875170 -1.673191 0.000000 0.000000 0.000000 3 H 1.406519 0.222540 1.248821 0.000000 0.000000 0.000000 atom: 1 xyz: 3(-) wall time: 22.5 date: Tue Apr 3 22:29:27 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 22.6 Time prior to 1st pass: 22.6 Total DFT energy = -39.150006110553 One electron energy = -63.632101026595 Coulomb energy = 24.489163728477 Exchange-Corr. energy = -6.042269086522 Nuclear repulsion energy = 6.035200274087 Numeric. integr. density = 8.000001194838 Total iterative time = 1.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.200574 0.068373 -0.000780 0.001014 -0.003122 2 H 0.131845 0.875170 -1.673191 0.000000 0.000000 0.000000 3 H 1.406519 0.222540 1.248821 0.000000 0.000000 0.000000 atom: 2 xyz: 1(+) wall time: 25.0 date: Tue Apr 3 22:29:29 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 25.0 Time prior to 1st pass: 25.0 Total DFT energy = -39.150019754471 One electron energy = -63.620543714385 Coulomb energy = 24.482913766843 Exchange-Corr. energy = -6.041429560613 Nuclear repulsion energy = 6.029039753683 Numeric. integr. density = 8.000001104975 Total iterative time = 0.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.200574 0.078373 -0.000353 -0.000467 0.000602 2 H 0.141845 0.875170 -1.673191 0.000352 0.000340 -0.000316 3 H 1.406519 0.222540 1.248821 0.000000 0.000000 0.000000 atom: 2 xyz: 1(-) wall time: 27.1 date: Tue Apr 3 22:29:31 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 27.1 Time prior to 1st pass: 27.1 Total DFT energy = -39.150019905410 One electron energy = -63.628970903911 Coulomb energy = 24.487295332847 Exchange-Corr. energy = -6.042012940090 Nuclear repulsion energy = 6.033668605744 Numeric. integr. density = 8.000001266286 Total iterative time = 0.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.200574 0.078373 0.000363 0.000452 -0.000548 2 H 0.121845 0.875170 -1.673191 -0.000333 -0.000321 0.000292 3 H 1.406519 0.222540 1.248821 0.000000 0.000000 0.000000 atom: 2 xyz: 2(+) wall time: 29.2 date: Tue Apr 3 22:29:33 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 29.2 Time prior to 1st pass: 29.2 Total DFT energy = -39.150017437447 One electron energy = -63.611235189737 Coulomb energy = 24.477772488202 Exchange-Corr. energy = -6.040736245057 Nuclear repulsion energy = 6.024181509145 Numeric. integr. density = 8.000001128015 Total iterative time = 1.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.200574 0.078373 -0.000302 -0.000836 0.001330 2 H 0.131845 0.885170 -1.673191 0.000340 0.000816 -0.001260 3 H 1.406519 0.222540 1.248821 0.000000 0.000000 0.000000 atom: 2 xyz: 2(-) wall time: 31.6 date: Tue Apr 3 22:29:36 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 31.6 Time prior to 1st pass: 31.6 Total DFT energy = -39.150017610208 One electron energy = -63.638328866049 Coulomb energy = 24.492451385482 Exchange-Corr. energy = -6.042709873296 Nuclear repulsion energy = 6.038569743655 Numeric. integr. density = 8.000001235682 Total iterative time = 1.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.200574 0.078373 0.000323 0.000820 -0.001301 2 H 0.131845 0.865170 -1.673191 -0.000332 -0.000797 0.001259 3 H 1.406519 0.222540 1.248821 0.000000 0.000000 0.000000 atom: 2 xyz: 3(+) wall time: 34.0 date: Tue Apr 3 22:29:38 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 34.1 Time prior to 1st pass: 34.1 Total DFT energy = -39.150010162587 One electron energy = -63.647566692574 Coulomb energy = 24.497239407095 Exchange-Corr. energy = -6.043357932181 Nuclear repulsion energy = 6.043675055073 Numeric. integr. density = 8.000001187129 Total iterative time = 1.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.200574 0.078373 0.000263 0.001133 -0.002075 2 H 0.131845 0.875170 -1.663191 -0.000303 -0.001268 0.002293 3 H 1.406519 0.222540 1.248821 0.000000 0.000000 0.000000 atom: 2 xyz: 3(-) wall time: 36.4 date: Tue Apr 3 22:29:41 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 36.5 Time prior to 1st pass: 36.5 Total DFT energy = -39.150010138196 One electron energy = -63.602133212323 Coulomb energy = 24.473054089535 Exchange-Corr. energy = -6.040098809970 Nuclear repulsion energy = 6.019167794562 Numeric. integr. density = 8.000001157200 Total iterative time = 1.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.200574 0.078373 -0.000232 -0.001106 0.002078 2 H 0.131845 0.875170 -1.683191 0.000303 0.001242 -0.002265 3 H 1.406519 0.222540 1.248821 0.000000 0.000000 0.000000 atom: 3 xyz: 1(+) wall time: 38.9 date: Tue Apr 3 22:29:43 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 38.9 Time prior to 1st pass: 38.9 Total DFT energy = -39.150011967411 One electron energy = -63.603646925790 Coulomb energy = 24.473775995919 Exchange-Corr. energy = -6.040198374737 Nuclear repulsion energy = 6.020057337196 Numeric. integr. density = 8.000001100269 Total iterative time = 1.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.200574 0.078373 -0.001946 -0.000471 -0.001337 2 H 0.131845 0.875170 -1.673191 0.000021 -0.000016 0.000046 3 H 1.416519 0.222540 1.248821 0.001925 0.000487 0.001291 atom: 3 xyz: 1(-) wall time: 41.3 date: Tue Apr 3 22:29:45 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 41.3 Time prior to 1st pass: 41.3 Total DFT energy = -39.150011550526 One electron energy = -63.646030453245 Coulomb energy = 24.496505851280 Exchange-Corr. energy = -6.043256920587 Nuclear repulsion energy = 6.042769972026 Numeric. integr. density = 8.000001247158 Total iterative time = 1.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.200574 0.078373 0.002000 0.000473 0.001426 2 H 0.131845 0.875170 -1.673191 -0.000009 0.000033 -0.000065 3 H 1.396519 0.222540 1.248821 -0.001991 -0.000506 -0.001361 atom: 3 xyz: 2(+) wall time: 43.7 date: Tue Apr 3 22:29:48 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 43.7 Time prior to 1st pass: 43.7 Total DFT energy = -39.150020462788 One electron energy = -63.620258757270 Coulomb energy = 24.482873733486 Exchange-Corr. energy = -6.041423221348 Nuclear repulsion energy = 6.028787782343 Numeric. integr. density = 8.000001129542 Total iterative time = 0.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.200574 0.078373 -0.000617 -0.000256 -0.000299 2 H 0.131845 0.875170 -1.673191 0.000134 0.000033 0.000128 3 H 1.406519 0.232540 1.248821 0.000482 0.000223 0.000171 atom: 3 xyz: 2(-) wall time: 45.8 date: Tue Apr 3 22:29:50 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 45.8 Time prior to 1st pass: 45.8 Total DFT energy = -39.150020456239 One electron energy = -63.629256316847 Coulomb energy = 24.487335631823 Exchange-Corr. energy = -6.042019757757 Nuclear repulsion energy = 6.033919986543 Numeric. integr. density = 8.000001242909 Total iterative time = 0.9s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.200574 0.078373 0.000628 0.000235 0.000342 2 H 0.131845 0.875170 -1.673191 -0.000122 -0.000016 -0.000146 3 H 1.406519 0.212540 1.248821 -0.000506 -0.000219 -0.000196 atom: 3 xyz: 3(+) wall time: 47.9 date: Tue Apr 3 22:29:52 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 48.0 Time prior to 1st pass: 48.0 Total DFT energy = -39.150015426236 One electron energy = -63.609141286056 Coulomb energy = 24.476816525253 Exchange-Corr. energy = -6.040603746381 Nuclear repulsion energy = 6.022913080948 Numeric. integr. density = 8.000001208573 Total iterative time = 1.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.200574 0.078373 -0.001037 -0.000130 -0.001027 2 H 0.131845 0.875170 -1.673191 -0.000263 -0.000048 -0.000211 3 H 1.406519 0.222540 1.258821 0.001300 0.000178 0.001238 atom: 3 xyz: 3(-) wall time: 50.4 date: Tue Apr 3 22:29:54 2018 NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Caching 1-el integrals Time after variat. SCF: 50.4 Time prior to 1st pass: 50.4 Total DFT energy = -39.150015117548 One electron energy = -63.640444005241 Coulomb energy = 24.493417752484 Exchange-Corr. energy = -6.042843167078 Nuclear repulsion energy = 6.039854302287 Numeric. integr. density = 8.000001151245 Total iterative time = 1.2s DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 C -0.280409 -0.200574 0.078373 0.001075 0.000123 0.001076 2 H 0.131845 0.875170 -1.673191 0.000279 0.000063 0.000195 3 H 1.406519 0.222540 1.238821 -0.001353 -0.000185 -0.001271 finite difference hessian delta = 1.0000000000000000E-002 1 2 3 4 5 6 7 8 1 0.2330 0.0944 0.0809 -0.0358 -0.0313 0.0248 -0.1973 -0.0623 2 0.0944 0.1058 -0.1002 -0.0459 -0.0828 0.1120 -0.0472 -0.0246 3 0.0809 -0.1002 0.3124 0.0575 0.1315 -0.2076 -0.1382 -0.0320 4 -0.0358 -0.0459 0.0575 0.0342 0.0333 -0.0304 0.0015 0.0128 5 -0.0313 -0.0828 0.1315 0.0333 0.0807 -0.1257 -0.0025 0.0025 6 0.0248 0.1120 -0.2076 -0.0304 -0.1257 0.2279 0.0055 0.0137 7 -0.1973 -0.0472 -0.1382 0.0015 -0.0025 0.0055 0.1958 0.0495 8 -0.0623 -0.0246 -0.0320 0.0128 0.0025 0.0137 0.0495 0.0221 9 -0.1056 -0.0127 -0.1051 -0.0271 -0.0055 -0.0203 0.1326 0.0183 9 1 -0.1056 2 -0.0127 3 -0.1051 4 -0.0271 5 -0.0055 6 -0.0203 7 0.1326 8 0.0183 9 0.1254 finite difference derivative dipole; delta = 1.0000000000000000E-002 X vector of derivative dipole (au) [debye/angstrom] d_dipole_x/ = 0.0270 [ 0.1295] d_dipole_x/ = 0.2961 [ 1.4221] d_dipole_x/ = 0.0906 [ 0.4351] d_dipole_x/ = 0.1168 [ 0.5608] d_dipole_x/ = -0.1165 [ -0.5596] d_dipole_x/ = 0.0549 [ 0.2636] d_dipole_x/ = -0.1480 [ -0.7109] d_dipole_x/ = -0.1835 [ -0.8816] d_dipole_x/ = -0.1418 [ -0.6810] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = 0.2938 [ 1.4111] d_dipole_y/ = -0.2860 [ -1.3736] d_dipole_y/ = -0.2066 [ -0.9921] d_dipole_y/ = -0.1529 [ -0.7344] d_dipole_y/ = 0.0928 [ 0.4459] d_dipole_y/ = 0.2014 [ 0.9676] d_dipole_y/ = -0.1426 [ -0.6851] d_dipole_y/ = 0.1846 [ 0.8865] d_dipole_y/ = 0.0059 [ 0.0283] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = 0.0869 [ 0.4173] d_dipole_z/ = -0.2081 [ -0.9996] d_dipole_z/ = -0.0049 [ -0.0234] d_dipole_z/ = 0.1284 [ 0.6168] d_dipole_z/ = 0.2435 [ 1.1696] d_dipole_z/ = -0.0823 [ -0.3955] d_dipole_z/ = -0.2152 [ -1.0335] d_dipole_z/ = -0.0336 [ -0.1616] d_dipole_z/ = 0.0882 [ 0.4238] triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C1H2-84444.hess derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C1H2-84444.fd_ddipole Deleting state for dft with suffix hess /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C1H2-84444.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 -------------------------------------------------------------------------- C 1 -2.8040881D-01 -2.0057434D-01 7.8373029D-02 1.2000000D+01 H 2 1.3184460D-01 8.7516984D-01 -1.6731914D+00 1.0078250D+00 H 3 1.4065194D+00 2.2254010D-01 1.2488213D+00 1.0078250D+00 -------------------------------------------------------------------------- ---------------------------------------------------- MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- 1 1.94134D+01 2 7.86941D+00 8.81652D+00 3 6.74010D+00 -8.35063D+00 2.60335D+01 4 -1.02929D+01 -1.32028D+01 1.65424D+01 3.39733D+01 5 -8.99447D+00 -2.38179D+01 3.78242D+01 3.30582D+01 8.00269D+01 6 7.12167D+00 3.22039D+01 -5.97046D+01 -3.01350D+01 -1.24744D+02 2.26153D+02 7 -5.67461D+01 -1.35743D+01 -3.97324D+01 1.49945D+00 -2.43576D+00 5.50000D+00 1.94310D+02 8 -1.79023D+01 -7.06915D+00 -9.21347D+00 1.27325D+01 2.44847D+00 1.35670D+01 4.91585D+01 2.19445D+01 9 -3.03529D+01 -3.64083D+00 -3.02334D+01 -2.68860D+01 -5.47073D+00 -2.01365D+01 1.31612D+02 1.81295D+01 1.24461D+02 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Frequencies expressed in cm-1) 1 2 3 4 5 6 Frequency -82.50 -24.15 -15.31 32.78 96.51 307.98 1 0.10303 -0.04373 0.13360 0.20153 0.03607 -0.04774 2 -0.15737 0.18549 0.10271 0.04279 0.03059 0.08196 3 -0.12226 -0.16844 0.15971 -0.06649 -0.04688 0.03350 4 0.32563 0.11131 0.26271 -0.13908 0.56421 0.32459 5 0.17320 0.43984 0.28992 -0.11238 -0.44000 -0.45141 6 0.13290 0.02444 0.30523 -0.24221 -0.21168 -0.20542 7 0.00945 -0.08695 0.09157 0.36429 -0.33366 0.31048 8 -0.47247 -0.08902 -0.09910 0.25915 0.37489 -0.60796 9 0.12636 -0.00701 0.29313 -0.37908 0.36169 -0.23327 7 8 9 Frequency 1403.74 2912.84 2978.72 1 0.07034 -0.05133 -0.03431 2 0.04983 -0.03663 0.01738 3 -0.01955 0.01440 -0.07859 4 -0.58083 0.08346 -0.13202 5 -0.21434 0.33284 -0.34351 6 -0.25804 -0.59600 0.55976 7 -0.25496 0.52736 0.54098 8 -0.38041 0.10372 0.13597 9 0.48950 0.42495 0.37572 ---------------------------------------------------------------------------- Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -82.497 || 0.181 0.028 0.674 2 -24.153 || 0.153 -0.031 0.475 3 -15.309 || 0.121 -0.022 0.375 4 32.785 || 0.250 -0.079 0.658 5 96.513 || 0.195 -0.189 0.340 6 307.980 || -0.980 1.610 0.671 7 1403.744 || -0.019 -0.017 0.006 8 2912.844 || -1.105 -0.783 0.310 9 2978.724 || -0.508 0.252 -1.156 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -82.497 || 0.021151 0.488 20.619 4.787 2 -24.153 || 0.010831 0.250 10.559 2.451 3 -15.309 || 0.006762 0.156 6.592 1.530 4 32.785 || 0.021723 0.501 21.177 4.916 5 96.513 || 0.008211 0.189 8.004 1.858 6 307.980 || 0.173425 4.001 169.063 39.247 7 1403.744 || 0.000030 0.001 0.029 0.007 8 2912.844 || 0.083652 1.930 81.548 18.931 9 2978.724 || 0.071904 1.659 70.095 16.272 ---------------------------------------------------------------------------- Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- Projected Nuclear Hessian trans-rot subspace norm:4.5001D-33 (should be close to zero!) -------------------------------------------------------- MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) -------------------------------------------------------- 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- 1 1.93059D+01 2 7.98094D+00 8.66934D+00 3 6.81781D+00 -8.43480D+00 2.59895D+01 4 -1.00570D+01 -1.36579D+01 1.63570D+01 3.34896D+01 5 -9.18393D+00 -2.34554D+01 3.79530D+01 3.37046D+01 7.93363D+01 6 6.98152D+00 3.24972D+01 -5.95862D+01 -2.97914D+01 -1.25153D+02 2.25936D+02 7 -5.65603D+01 -1.38814D+01 -3.98827D+01 1.21342D+00 -2.01431D+00 5.70080D+00 1.93955D+02 8 -1.83553D+01 -6.45921D+00 -8.84760D+00 1.34237D+01 1.59972D+00 1.30171D+01 4.99138D+01 2.06886D+01 9 -3.05073D+01 -3.39187D+00 -3.00939D+01 -2.66504D+01 -5.80865D+00 -2.03262D+01 1.31920D+02 1.75127D+01 1.24169D+02 center of mass -------------- x = -0.12946271 y = -0.09279573 z = 0.03658664 moments of inertia (a.u.) ------------------ 5.632079778853 -0.938281063302 -1.350577274513 -0.938281063302 7.168115762696 1.336748597836 -1.350577274513 1.336748597836 3.903833081550 Rotational Constants -------------------- A= 19.959308 cm-1 ( 28.716351 K) B= 11.282169 cm-1 ( 16.232162 K) C= 7.207863 cm-1 ( 10.370275 K) Temperature = 298.15K frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 10.425 kcal/mol ( 0.016614 au) Thermal correction to Energy = 12.207 kcal/mol ( 0.019453 au) Thermal correction to Enthalpy = 12.799 kcal/mol ( 0.020396 au) Total Entropy = 46.530 cal/mol-K - Translational = 33.846 cal/mol-K (mol. weight = 14.0157) - Rotational = 12.667 cal/mol-K (symmetry # = 1) - Vibrational = 0.018 cal/mol-K Cv (constant volume heat capacity) = 6.064 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 2.979 cal/mol-K - Vibrational = 0.105 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- (Projected Frequencies expressed in cm-1) 1 2 3 4 5 6 P.Frequency -0.00 -0.00 -0.00 -0.00 -0.00 0.00 1 0.03150 0.03294 0.03968 0.26507 -0.02274 0.01317 2 0.01963 -0.00099 0.02507 -0.00006 0.27957 0.00006 3 0.10051 0.00926 -0.04549 0.00467 0.00738 -0.25347 4 0.13778 -0.02854 0.78008 0.02646 0.04342 0.00539 5 0.59877 -0.08849 -0.37269 0.05814 0.09461 0.44673 6 0.48121 -0.05896 -0.11551 -0.01574 -0.09064 0.01902 7 -0.16040 -0.38703 -0.15661 0.34700 0.10501 -0.15850 8 -0.15963 0.84978 -0.22206 0.09425 0.10765 0.00553 9 0.44190 0.30699 0.32675 -0.14751 -0.11459 -0.00803 7 8 9 P.Frequency 1404.54 2913.08 2978.57 1 0.07012 -0.05131 -0.03436 2 0.05006 -0.03671 0.01749 3 -0.01940 0.01436 -0.07855 4 -0.58046 0.08346 -0.13188 5 -0.21453 0.33290 -0.34384 6 -0.25827 -0.59584 0.55973 7 -0.25439 0.52743 0.54104 8 -0.38154 0.10415 0.13564 9 0.48931 0.42491 0.37554 ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -0.000 || -0.101 0.530 0.965 2 -0.000 || -0.658 0.990 0.309 3 -0.000 || 0.721 -0.865 0.420 4 -0.000 || -0.215 0.202 -0.235 5 -0.000 || 0.254 -0.481 -0.290 6 0.000 || -0.237 0.597 0.689 7 1404.536 || -0.018 -0.020 0.005 8 2913.082 || -1.105 -0.783 0.310 9 2978.568 || -0.508 0.251 -1.157 ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.000 || 0.052989 1.222 51.656 11.992 2 -0.000 || 0.065437 1.510 63.791 14.809 3 -0.000 || 0.062575 1.444 61.001 14.161 4 -0.000 || 0.006176 0.142 6.020 1.398 5 -0.000 || 0.016457 0.380 16.043 3.724 6 0.000 || 0.038470 0.888 37.503 8.706 7 1404.536 || 0.000032 0.001 0.031 0.007 8 2913.082 || 0.083653 1.930 81.549 18.931 9 2978.568 || 0.071901 1.659 70.092 16.272 ---------------------------------------------------------------------------- vib:animation F Task times cpu: 42.9s wall: 43.0s NWChem Input Module ------------------- unset: warning: scf:converged is not in the database NWChem DFT Module ----------------- swnc: ovcb theory=dft xc=b3lyp formula=C1H2 charge=0 mult=1 machinejob:Shirky Summary of "ao basis" -> "ao basis" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-311++G(2d,2p) 11 29 5s4p2d H 6-311++G(2d,2p) 6 10 4s2p 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 6.000 2.096 2 1.000 1.172 3 1.000 1.172 solvent accessible surface -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1 -0.28040881 -0.20057434 0.07837303 2.096 2 0.13184460 0.87516984 -1.67319140 1.172 3 1.40651937 0.22254010 1.24882135 1.172 number of segments per atom = 128 number of points per atom = 128 atom ( nspa, nppa ) ---------------------- 1 ( 122, 0 ) 0 2 ( 33, 0 ) 0 3 ( 33, 0 ) 0 number of -cosmo- surface points = 188 molecular surface = 56.439 angstrom**2 molecular volume = 37.794 angstrom**3 G(cav/disp) = 1.142 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 8 Alpha electrons : 4 Beta electrons : 4 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: *** This is a Direct SCF calculation. AO basis - number of functions: 49 number of shells: 23 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. --- ---------- --------- --------- --------- C 0.70 49 10.0 434 H 0.35 45 11.0 434 Grid pruning is: on Number of quadrature shells: 139 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=C1H2 charge=0 mult=1 machinejob:Shirky Time after variat. SCF: 52.8 Time prior to 1st pass: 52.8 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62256378 Stack Space remaining (MW): 62.26 62258788 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase d= 0,ls=0.0,diis 1 -39.1500215285 -4.52D+01 8.27D-09 1.06D-13 53.1 d= 0,ls=0.0,diis 2 -39.1500215285 6.39D-14 5.12D-09 1.09D-13 53.4 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 62.26 62255602 Stack Space remaining (MW): 62.26 62258788 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase d= 0,ls=0.0,diis 1 -39.1559448907 -5.92D-03 2.56D-03 2.63D-03 53.9 d= 0,ls=0.0,diis 2 -39.1569944595 -1.05D-03 5.45D-04 3.37D-04 54.3 d= 0,ls=0.0,diis 3 -39.1570489582 -5.45D-05 2.21D-04 1.34D-04 54.8 d= 0,ls=0.0,diis 4 -39.1570689038 -1.99D-05 4.30D-05 3.28D-06 55.2 d= 0,ls=0.0,diis 5 -39.1570694615 -5.58D-07 5.93D-06 5.97D-08 55.7 Total DFT energy = -39.157069461470 One electron energy = -63.609335424231 Coulomb energy = 24.485643882686 Exchange-Corr. energy = -6.038195695841 Nuclear repulsion energy = 6.031383743731 COSMO energy = -0.026565967815 Numeric. integr. density = 8.000001170946 Total iterative time = 2.9s COSMO solvation results ----------------------- gas phase energy = -39.150021528476 sol phase energy = -39.157069461470 (electrostatic) solvation energy = 0.007047932994 ( 4.42 kcal/mol) DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.024709D+01 MO Center= -1.5D-01, -1.1D-01, 4.1D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.565059 1 C s 2 0.454442 1 C s 10 0.049344 1 C s 6 0.028722 1 C s Vector 2 Occ=2.000000D+00 E=-6.705180D-01 MO Center= 1.4D-01, 1.0D-01, -3.8D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.477930 1 C s 10 0.226830 1 C s 2 -0.164794 1 C s 31 0.130807 2 H s 41 0.130869 3 H s 30 0.114263 2 H s 40 0.114347 3 H s 1 -0.108809 1 C s 7 0.081703 1 C px 8 0.058255 1 C py Vector 3 Occ=2.000000D+00 E=-4.100646D-01 MO Center= 1.2D-01, 8.5D-02, -3.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.268278 1 C pz 31 -0.214755 2 H s 41 0.214868 3 H s 5 0.195525 1 C pz 13 0.172358 1 C pz 30 -0.149923 2 H s 40 0.149905 3 H s 7 0.117029 1 C px 32 -0.093336 2 H s 42 0.093625 3 H s Vector 4 Occ=2.000000D+00 E=-2.679281D-01 MO Center= -3.5D-01, -2.5D-01, 9.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.334026 1 C s 6 0.261533 1 C s 7 -0.258882 1 C px 11 -0.246632 1 C px 3 -0.185388 1 C px 8 -0.184776 1 C py 12 -0.175820 1 C py 14 0.155405 1 C s 4 -0.132295 1 C py 31 -0.119066 2 H s Vector 5 Occ=0.000000D+00 E=-1.393585D-01 MO Center= -1.1D-01, -8.0D-02, 3.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.350404 1 C py 8 0.307951 1 C py 11 -0.204629 1 C px 4 0.202634 1 C py 7 -0.179131 1 C px 13 0.167244 1 C pz 9 0.146856 1 C pz 16 0.124038 1 C py 3 -0.117822 1 C px 5 0.096624 1 C pz Vector 6 Occ=0.000000D+00 E=-6.721803D-04 MO Center= 4.8D-01, 3.4D-01, -1.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.436166 1 C s 43 -1.676912 3 H s 33 -1.666026 2 H s 15 0.550816 1 C px 16 0.391802 1 C py 6 0.279155 1 C s 42 -0.161864 3 H s 32 -0.160413 2 H s 17 -0.150387 1 C pz 27 0.066159 1 C dyy Vector 7 Occ=0.000000D+00 E= 4.047746D-02 MO Center= 8.1D-01, 5.8D-01, -2.3D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.047920 2 H s 43 -3.043517 3 H s 17 0.665471 1 C pz 15 0.288933 1 C px 32 -0.270878 2 H s 42 0.269815 3 H s 16 -0.149965 1 C py 9 0.088341 1 C pz 5 0.072474 1 C pz 47 -0.049958 3 H px Vector 8 Occ=0.000000D+00 E= 5.954575D-02 MO Center= -5.9D-01, -4.1D-01, 1.5D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.517962 1 C s 15 0.913503 1 C px 14 -0.831269 1 C s 16 0.642160 1 C py 6 -0.343418 1 C s 42 -0.331620 3 H s 32 -0.325186 2 H s 33 0.304400 2 H s 11 -0.283798 1 C px 24 -0.276662 1 C dxx Vector 9 Occ=0.000000D+00 E= 8.000361D-02 MO Center= -1.4D-01, -1.1D-01, 3.9D-02, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.962135 1 C py 15 -0.566999 1 C px 17 0.429684 1 C pz 12 -0.411115 1 C py 11 0.235626 1 C px 13 -0.196107 1 C pz 8 -0.132388 1 C py 4 -0.110087 1 C py 7 0.076198 1 C px 3 0.063603 1 C px Vector 10 Occ=0.000000D+00 E= 8.803904D-02 MO Center= -5.4D-01, -3.9D-01, 1.6D-01, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.688362 2 H s 43 -3.690880 3 H s 17 2.863272 1 C pz 15 1.238950 1 C px 32 1.019543 2 H s 42 -1.018177 3 H s 16 -0.631245 1 C py 13 0.084051 1 C pz 26 -0.062363 1 C dxz 30 0.057241 2 H s Vector 11 Occ=0.000000D+00 E= 1.229316D-01 MO Center= 6.7D-01, 4.8D-01, -1.8D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 9.831370 1 C s 33 -4.006206 2 H s 43 -4.010385 3 H s 10 -2.746452 1 C s 15 1.839481 1 C px 16 1.314782 1 C py 32 -0.650705 2 H s 42 -0.647317 3 H s 17 -0.508248 1 C pz 6 0.488681 1 C s Vector 12 Occ=0.000000D+00 E= 1.681637D-01 MO Center= 4.7D-01, 3.4D-01, -1.2D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 3.754608 1 C s 10 3.267056 1 C s 42 -2.967734 3 H s 32 -2.945297 2 H s 11 1.050133 1 C px 15 0.931099 1 C px 12 0.745169 1 C py 16 0.671210 1 C py 33 -0.570031 2 H s 43 -0.523844 3 H s Vector 13 Occ=0.000000D+00 E= 1.816276D-01 MO Center= 6.9D-01, 5.0D-01, -2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 3.949763 2 H s 43 -3.951129 3 H s 32 -1.983454 2 H s 42 1.951594 3 H s 17 1.674108 1 C pz 13 -1.377258 1 C pz 15 0.735075 1 C px 11 -0.594535 1 C px 31 -0.388660 2 H s 41 0.385193 3 H s Vector 14 Occ=0.000000D+00 E= 4.076526D-01 MO Center= -1.5D-01, -1.1D-01, 4.3D-02, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.827877 2 H s 42 -1.830427 3 H s 17 1.377934 1 C pz 31 -1.163210 2 H s 41 1.165779 3 H s 13 -0.838618 1 C pz 33 0.626353 2 H s 43 -0.626010 3 H s 15 0.601737 1 C px 11 -0.367082 1 C px Vector 15 Occ=0.000000D+00 E= 4.422212D-01 MO Center= -5.2D-01, -3.7D-01, 1.4D-01, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.881917 1 C s 6 -3.823992 1 C s 14 -3.046504 1 C s 24 -2.102619 1 C dxx 29 -2.092255 1 C dzz 27 -2.008537 1 C dyy 32 -1.146001 2 H s 42 -1.142773 3 H s 33 1.090859 2 H s 43 1.091164 3 H s Vector 16 Occ=0.000000D+00 E= 4.875245D-01 MO Center= 3.4D-01, 2.4D-01, -9.3D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 5.998485 1 C s 10 -4.140886 1 C s 6 1.811606 1 C s 33 -1.757237 2 H s 43 -1.754913 3 H s 32 -1.616382 2 H s 42 -1.618021 3 H s 29 1.185520 1 C dzz 15 1.151006 1 C px 24 0.920139 1 C dxx Vector 17 Occ=0.000000D+00 E= 5.287172D-01 MO Center= 3.1D-01, 2.1D-01, -8.3D-02, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.356260 1 C s 14 -3.120782 1 C s 11 2.219191 1 C px 6 -2.034616 1 C s 42 -1.977097 3 H s 32 -1.966448 2 H s 12 1.567516 1 C py 43 1.552550 3 H s 33 1.540135 2 H s 27 -1.039467 1 C dyy Vector 18 Occ=0.000000D+00 E= 5.431573D-01 MO Center= -1.6D-01, -1.1D-01, 4.8D-02, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.342217 1 C py 11 -0.759114 1 C px 8 -0.735536 1 C py 13 0.626899 1 C pz 16 -0.582732 1 C py 7 0.424704 1 C px 9 -0.349112 1 C pz 15 0.334173 1 C px 17 -0.273825 1 C pz 4 -0.208999 1 C py Vector 19 Occ=0.000000D+00 E= 5.535384D-01 MO Center= 1.4D-01, 1.0D-01, -3.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.590981 1 C dyz 25 0.374716 1 C dxy 48 0.343315 3 H py 38 -0.341279 2 H py 29 0.316333 1 C dzz 26 -0.244726 1 C dxz 37 0.198198 2 H px 47 -0.198554 3 H px 24 -0.165252 1 C dxx 49 0.163142 3 H pz Vector 20 Occ=0.000000D+00 E= 5.612754D-01 MO Center= 1.4D-01, 1.0D-01, -3.8D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 2.577281 1 C s 32 -1.618046 2 H s 42 -1.607553 3 H s 25 0.699959 1 C dxy 15 0.561926 1 C px 43 -0.562783 3 H s 33 -0.552111 2 H s 31 0.437029 2 H s 41 0.439084 3 H s 24 0.422906 1 C dxx Vector 21 Occ=0.000000D+00 E= 5.720319D-01 MO Center= 1.7D-01, 1.2D-01, -4.9D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 3.226777 1 C pz 33 -2.930871 2 H s 43 2.924349 3 H s 32 2.482427 2 H s 42 -2.479336 3 H s 17 -1.567551 1 C pz 11 1.402306 1 C px 31 0.951881 2 H s 41 -0.947680 3 H s 26 0.898997 1 C dxz Vector 22 Occ=0.000000D+00 E= 5.930058D-01 MO Center= -2.9D-02, -2.1D-02, 7.2D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.514881 1 C dyy 26 0.458392 1 C dxz 24 -0.421518 1 C dxx 25 0.419899 1 C dxy 38 0.312419 2 H py 48 0.310417 3 H py 12 -0.279974 1 C py 47 -0.182341 3 H px 37 -0.181220 2 H px 11 0.158891 1 C px Vector 23 Occ=0.000000D+00 E= 9.028423D-01 MO Center= -1.8D-02, -1.3D-02, 5.6D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 4.151274 1 C s 31 -1.463605 2 H s 41 -1.464440 3 H s 27 -1.184587 1 C dyy 28 -1.166098 1 C dyz 14 -1.159102 1 C s 6 -1.130902 1 C s 11 1.102002 1 C px 26 1.066296 1 C dxz 25 0.954722 1 C dxy Vector 24 Occ=0.000000D+00 E= 9.122678D-01 MO Center= 3.2D-01, 2.3D-01, -8.9D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.872544 2 H px 49 0.707558 3 H pz 13 -0.668516 1 C pz 48 -0.576625 3 H py 47 -0.409587 3 H px 26 0.368444 1 C dxz 39 0.352346 2 H pz 38 0.339024 2 H py 28 0.323796 1 C dyz 11 -0.290812 1 C px Vector 25 Occ=0.000000D+00 E= 1.020110D+00 MO Center= 7.7D-02, 5.3D-02, -1.8D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 1.464379 1 C dyz 25 0.931924 1 C dxy 48 -0.825588 3 H py 38 0.817627 2 H py 29 0.779981 1 C dzz 26 -0.608891 1 C dxz 47 0.479504 3 H px 37 -0.476312 2 H px 24 -0.418928 1 C dxx 49 -0.393929 3 H pz Vector 26 Occ=0.000000D+00 E= 1.052258D+00 MO Center= 1.8D-01, 1.3D-01, -5.4D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 0.918256 1 C dyy 38 -0.920719 2 H py 48 -0.913062 3 H py 26 0.817642 1 C dxz 12 0.808811 1 C py 24 -0.747981 1 C dxx 25 0.744713 1 C dxy 37 0.535701 2 H px 47 0.531670 3 H px 11 -0.472971 1 C px Vector 27 Occ=0.000000D+00 E= 1.064225D+00 MO Center= -5.2D-02, -3.7D-02, 1.5D-02, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.991822 2 H s 41 -1.991189 3 H s 26 1.852524 1 C dxz 13 1.675938 1 C pz 28 1.632747 1 C dyz 24 0.917462 1 C dxx 11 0.729665 1 C px 17 -0.634606 1 C pz 29 -0.582908 1 C dzz 32 -0.545842 2 H s Vector 28 Occ=0.000000D+00 E= 1.217116D+00 MO Center= -2.5D-02, -1.8D-02, 7.3D-03, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.117862 1 C dxy 10 2.061757 1 C s 26 -1.408749 1 C dxz 11 1.345908 1 C px 29 -1.202648 1 C dzz 37 -1.175632 2 H px 49 1.075234 3 H pz 12 0.960909 1 C py 48 -0.764279 3 H py 24 0.673240 1 C dxx Vector 29 Occ=0.000000D+00 E= 1.363798D+00 MO Center= -4.6D-01, -3.3D-01, 1.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 7.042655 1 C s 6 -4.675287 1 C s 29 -4.247859 1 C dzz 24 -3.676658 1 C dxx 27 -3.110434 1 C dyy 14 -3.024255 1 C s 31 2.920927 2 H s 41 2.926747 3 H s 39 1.490049 2 H pz 47 -1.480633 3 H px Vector 30 Occ=0.000000D+00 E= 1.424421D+00 MO Center= 1.7D-01, 1.2D-01, -4.4D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 3.394529 2 H s 41 -3.395971 3 H s 13 3.133668 1 C pz 26 2.439159 1 C dxz 28 2.151165 1 C dyz 32 2.038518 2 H s 42 -2.044518 3 H s 39 1.844549 2 H pz 9 1.814928 1 C pz 47 1.810096 3 H px Vector 31 Occ=0.000000D+00 E= 1.448147D+00 MO Center= 3.7D-01, 2.7D-01, -1.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 9.774233 1 C s 27 -2.069439 1 C dyy 32 -1.869916 2 H s 42 -1.862024 3 H s 24 -1.681847 1 C dxx 14 -1.611467 1 C s 31 -1.478485 2 H s 41 -1.465719 3 H s 11 1.307945 1 C px 29 -1.310329 1 C dzz Vector 32 Occ=0.000000D+00 E= 2.510026D+00 MO Center= 2.6D-01, 1.9D-01, -6.7D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 -2.633668 3 H s 31 2.606293 2 H s 40 1.123967 3 H s 30 -1.113951 2 H s 13 1.016599 1 C pz 39 0.824269 2 H pz 47 0.781664 3 H px 9 0.756239 1 C pz 17 -0.609052 1 C pz 49 0.567050 3 H pz Vector 33 Occ=0.000000D+00 E= 2.533481D+00 MO Center= 2.8D-01, 2.0D-01, -8.2D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 3.039919 2 H s 41 3.016672 3 H s 10 -2.544627 1 C s 14 2.405559 1 C s 11 -1.154760 1 C px 30 -1.127008 2 H s 40 -1.117028 3 H s 12 -0.826822 1 C py 33 -0.761979 2 H s 43 -0.758032 3 H s Vector 34 Occ=0.000000D+00 E= 2.667369D+00 MO Center= -1.1D-01, -8.2D-02, 3.2D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.265073 1 C py 4 -1.046557 1 C py 7 -0.736329 1 C px 3 0.608947 1 C px 9 0.603602 1 C pz 12 -0.571742 1 C py 5 -0.499386 1 C pz 11 0.332146 1 C px 13 -0.272822 1 C pz 16 0.208352 1 C py Vector 35 Occ=0.000000D+00 E= 3.052390D+00 MO Center= -4.1D-03, -3.1D-03, 1.5D-03, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.187584 2 H s 41 2.186306 3 H s 6 -1.453672 1 C s 7 -1.298508 1 C px 29 -1.300864 1 C dzz 8 -0.927272 1 C py 26 -0.894065 1 C dxz 20 0.759791 1 C dxz 39 0.687370 2 H pz 28 0.657066 1 C dyz Vector 36 Occ=0.000000D+00 E= 3.077821D+00 MO Center= 4.0D-02, 2.8D-02, -1.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.921559 2 H s 41 -1.923966 3 H s 26 1.337289 1 C dxz 28 1.179016 1 C dyz 9 0.904734 1 C pz 13 0.842003 1 C pz 20 -0.838004 1 C dxz 22 -0.738500 1 C dyz 24 0.663815 1 C dxx 29 -0.420444 1 C dzz Vector 37 Occ=0.000000D+00 E= 3.131189D+00 MO Center= -6.8D-02, -4.9D-02, 1.9D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.132311 1 C dyz 19 0.717936 1 C dxy 23 0.604441 1 C dzz 28 -0.600420 1 C dyz 20 -0.472232 1 C dxz 25 -0.380591 1 C dxy 18 -0.322169 1 C dxx 29 -0.320402 1 C dzz 21 -0.282275 1 C dyy 35 -0.273151 2 H py Vector 38 Occ=0.000000D+00 E= 3.173737D+00 MO Center= -1.1D-01, -7.5D-02, 2.9D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.824138 1 C dyy 20 0.737241 1 C dxz 18 -0.671109 1 C dxx 19 0.673672 1 C dxy 27 -0.427659 1 C dyy 26 -0.382727 1 C dxz 24 0.348541 1 C dxx 25 -0.349638 1 C dxy 35 0.223948 2 H py 45 0.223466 3 H py Vector 39 Occ=0.000000D+00 E= 3.217970D+00 MO Center= 2.8D-02, 2.0D-02, -7.5D-03, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.797213 1 C s 19 -1.139186 1 C dxy 22 0.824792 1 C dyz 6 -0.741585 1 C s 27 -0.739574 1 C dyy 25 0.674891 1 C dxy 14 -0.641784 1 C s 29 -0.526117 1 C dzz 28 -0.421656 1 C dyz 24 -0.410471 1 C dxx Vector 40 Occ=0.000000D+00 E= 3.360021D+00 MO Center= -1.9D-01, -1.4D-01, 5.3D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 2.890743 2 H s 41 2.892359 3 H s 6 -2.483282 1 C s 7 -2.163324 1 C px 24 -1.768329 1 C dxx 8 -1.544158 1 C py 29 -1.442770 1 C dzz 25 -1.410045 1 C dxy 39 1.302194 2 H pz 27 -1.106363 1 C dyy Vector 41 Occ=0.000000D+00 E= 3.385544D+00 MO Center= -3.1D-02, -2.2D-02, 8.9D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 2.965379 1 C pz 31 2.787985 2 H s 41 -2.786539 3 H s 26 1.658519 1 C dxz 28 1.463694 1 C dyz 47 1.341609 3 H px 13 1.320810 1 C pz 7 1.293127 1 C px 5 -1.247278 1 C pz 39 1.199879 2 H pz Vector 42 Occ=0.000000D+00 E= 3.846064D+00 MO Center= 3.8D-01, 2.7D-01, -1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.805886 1 C pz 34 -0.747665 2 H px 49 0.746214 3 H pz 31 0.717190 2 H s 41 -0.717060 3 H s 46 -0.673808 3 H pz 39 0.650104 2 H pz 45 0.487386 3 H py 26 0.476485 1 C dxz 37 0.478179 2 H px Vector 43 Occ=0.000000D+00 E= 3.888726D+00 MO Center= 3.3D-01, 2.3D-01, -8.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -0.654338 3 H py 35 0.650526 2 H py 22 0.563303 1 C dyz 48 0.502109 3 H py 38 -0.498979 2 H py 28 -0.475434 1 C dyz 34 -0.378783 2 H px 44 0.380608 3 H px 19 0.357917 1 C dxy 46 -0.312057 3 H pz Vector 44 Occ=0.000000D+00 E= 3.921827D+00 MO Center= 3.3D-01, 2.4D-01, -9.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.677758 2 H py 45 0.673719 3 H py 38 -0.545069 2 H py 48 -0.542177 3 H py 12 0.412686 1 C py 34 -0.393863 2 H px 44 -0.392374 3 H px 21 -0.335672 1 C dyy 36 0.323546 2 H pz 46 0.322099 3 H pz Vector 45 Occ=0.000000D+00 E= 4.018094D+00 MO Center= 2.9D-01, 2.1D-01, -8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.798576 1 C s 29 -0.777303 1 C dzz 34 0.698853 2 H px 6 -0.676038 1 C s 37 -0.624298 2 H px 46 -0.569073 3 H pz 19 -0.562470 1 C dxy 26 -0.558606 1 C dxz 47 -0.484954 3 H px 20 0.467028 1 C dxz Vector 46 Occ=0.000000D+00 E= 4.458502D+00 MO Center= 2.8D-01, 2.0D-01, -7.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.827287 1 C s 32 -0.854429 2 H s 42 -0.854421 3 H s 36 0.767691 2 H pz 44 -0.681381 3 H px 22 0.597666 1 C dyz 6 -0.584342 1 C s 20 -0.551190 1 C dxz 46 -0.549483 3 H pz 19 -0.483524 1 C dxy Vector 47 Occ=0.000000D+00 E= 4.895052D+00 MO Center= 2.0D-01, 1.4D-01, -5.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.973239 1 C dxz 22 0.858688 1 C dyz 9 0.817953 1 C pz 44 0.734494 3 H px 36 0.712679 2 H pz 32 -0.666265 2 H s 42 0.666231 3 H s 13 -0.545123 1 C pz 18 0.482883 1 C dxx 35 -0.473321 2 H py Vector 48 Occ=0.000000D+00 E= 8.670559D+00 MO Center= -1.5D-01, -1.1D-01, 4.2D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 6.966846 1 C s 10 5.671499 1 C s 18 -3.179526 1 C dxx 21 -3.176249 1 C dyy 23 -3.176557 1 C dzz 27 -2.275759 1 C dyy 24 -2.230939 1 C dxx 29 -2.215490 1 C dzz 2 -1.814871 1 C s 14 -1.202961 1 C s Vector 49 Occ=0.000000D+00 E= 3.403118D+01 MO Center= -1.4D-01, -1.0D-01, 3.9D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 6.800886 1 C s 6 5.735316 1 C s 2 -4.381404 1 C s 21 -2.639813 1 C dyy 18 -2.626172 1 C dxx 23 -2.607507 1 C dzz 1 2.510835 1 C s 27 -2.502711 1 C dyy 24 -2.418235 1 C dxx 29 -2.392501 1 C dzz center of mass -------------- x = -0.12946271 y = -0.09279573 z = 0.03658664 moments of inertia (a.u.) ------------------ 5.632079778853 -0.938281063302 -1.350577274513 -0.938281063302 7.168115762696 1.336748597836 -1.350577274513 1.336748597836 3.903833081550 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -4.000000 -4.000000 8.000000 1 1 0 0 0.753498 0.448793 0.448793 -0.144089 1 0 1 0 0.537080 0.321408 0.321408 -0.105736 1 0 0 1 -0.209105 -0.127487 -0.127487 0.045868 2 2 0 0 -6.577298 -4.522376 -4.522376 2.467454 2 1 1 0 -1.120898 -0.943374 -0.943374 0.765850 2 1 0 1 0.291942 -0.556044 -0.556044 1.404031 2 0 2 0 -5.729482 -3.393154 -3.393154 1.056827 2 0 1 1 0.399815 0.840273 0.840273 -1.280732 2 0 0 2 -5.371116 -4.883547 -4.883547 4.395978 Task times cpu: 2.9s wall: 3.0s 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-C1H2-84444.movecs Output is written to : homo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 4 is plotted max element 0.36833662021537528 Task times cpu: 1.2s wall: 1.2s 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-C1H2-84444.movecs Output is written to : lumo-restricted.cube Type of picture : ORBITAL VIEW Format used : Gaussian9x Cube Spin : ALPHA The orbital 5 is plotted max element 0.37562768845621719 Task times cpu: 1.2s wall: 1.2s 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: 2756 2756 7.99e+05 1.03e+04 3.50e+04 0 0 1.90e+04 number of processes/call 1.00e+00 1.02e+00 1.01e+00 0.00e+00 0.00e+00 bytes total: 8.42e+08 3.25e+07 9.83e+07 0.00e+00 0.00e+00 1.52e+05 bytes remote: 2.76e+06 1.45e+06 2.37e+06 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 691488 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 80152 32883608 maximum total K-bytes 81 32884 maximum total M-bytes 1 33 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: 58.0s wall: 58.2s # MYMACHINENAME: Eric Bylaska - we20961.emsl.pnl.gov :MYMACHINENAME