argument 1 = water_excit.nw Northwest Computational Chemistry Package (NWChem) 7.0.0 -------------------------------------------------------- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2019 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 = primary program = nwchem date = Fri Oct 16 11:25:28 2020 compiled = Mon_Mar_09_19:57:00_2020 source = /build/nwchem-24Ysn1/nwchem-7.0.0 nwchem branch = 7.0.0 nwchem revision = N/A ga revision = 5.7.1 use scalapack = T input = water_excit.nw prefix = waterexcit. data base = ./waterexcit.db status = startup nproc = 1 time left = -1s Memory information ------------------ heap = 26214400 doubles = 200.0 Mbytes stack = 78643197 doubles = 600.0 Mbytes global = 104857600 doubles = 800.0 Mbytes (distinct from heap & stack) total = 209715197 doubles = 1600.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) C2V symmetry detected ------ 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 O 8.0000 0.00000000 0.00000000 -0.11200626 2 H 1.0000 0.79200061 0.00000000 0.44802503 3 H 1.0000 -0.79200061 0.00000000 0.44802503 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0627731815 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.97000 2 Stretch 1 3 0.97000 3 Bend 2 1 3 109.47100 XYZ format geometry ------------------- 3 geometry O 0.00000000 0.00000000 -0.11200626 H 0.79200061 0.00000000 0.44802503 H -0.79200061 0.00000000 0.44802503 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 O | 1.83303 | 0.97000 3 H | 1 O | 1.83303 | 0.97000 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 109.47 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- * cc-pVDZ on all atoms NWChem Geometry Optimization ---------------------------- 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) = 20 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 O 8.0000 0.00000000 0.00000000 -0.11200626 2 H 1.0000 0.79200061 0.00000000 0.44802503 3 H 1.0000 -0.79200061 0.00000000 0.44802503 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0627731815 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 NWChem DFT Module ----------------- Basis "ao basis" -> "ao basis" (spherical) ----- O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.17200000E+04 0.000710 1 S 1.75900000E+03 0.005470 1 S 4.00800000E+02 0.027837 1 S 1.13700000E+02 0.104800 1 S 3.70300000E+01 0.283062 1 S 1.32700000E+01 0.448719 1 S 5.02500000E+00 0.270952 1 S 1.01300000E+00 0.015458 2 S 1.17200000E+04 -0.000160 2 S 1.75900000E+03 -0.001263 2 S 4.00800000E+02 -0.006267 2 S 1.13700000E+02 -0.025716 2 S 3.70300000E+01 -0.070924 2 S 1.32700000E+01 -0.165411 2 S 5.02500000E+00 -0.116955 2 S 1.01300000E+00 0.557368 3 S 3.02300000E-01 1.000000 4 P 1.77000000E+01 0.043018 4 P 3.85400000E+00 0.228913 4 P 1.04600000E+00 0.508728 5 P 2.75300000E-01 1.000000 6 D 1.18500000E+00 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.30100000E+01 0.019685 1 S 1.96200000E+00 0.137977 1 S 4.44600000E-01 0.478148 2 S 1.22000000E-01 1.000000 3 P 7.27000000E-01 1.000000 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p Symmetry analysis of basis -------------------------- a1 11 a2 2 b1 7 b2 4 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 24 number of shells: 12 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. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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: -75.76222910 Non-variational initial energy ------------------------------ Total energy = -75.896586 1-e energy = -121.559117 2-e energy = 36.599758 HOMO = -0.465282 LUMO = 0.087335 Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a1 2 a2 3 b1 4 b2 Orbital symmetries: 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a2 14 a1 15 b2 Time after variat. SCF: 0.7 Time prior to 1st pass: 0.7 Grid_pts file = ./waterexcit.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.02 26015960 Stack Space remaining (MW): 78.64 78642924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.3844455761 -8.54D+01 2.31D-02 3.47D-01 4.2 d= 0,ls=0.0,diis 2 -76.3796721694 4.77D-03 1.23D-02 4.46D-01 4.4 d= 0,ls=0.0,diis 3 -76.4187696704 -3.91D-02 1.56D-03 8.25D-03 4.5 d= 0,ls=0.0,diis 4 -76.4194920690 -7.22D-04 1.26D-04 6.38D-05 4.6 d= 0,ls=0.0,diis 5 -76.4194974783 -5.41D-06 9.34D-06 7.63D-08 4.6 d= 0,ls=0.0,diis 6 -76.4194974880 -9.69D-09 1.14D-06 1.02D-09 4.7 Total DFT energy = -76.419497488002 One electron energy = -123.003360234197 Coulomb energy = 46.882141291860 Exchange-Corr. energy = -9.361051727200 Nuclear repulsion energy = 9.062773181535 Numeric. integr. density = 10.000000185059 Total iterative time = 4.0s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.912129D+01 Symmetry=a1 MO Center= 3.8D-19, 5.3D-22, -1.1D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.003117 1 O s Vector 2 Occ=2.000000D+00 E=-9.859769D-01 Symmetry=a1 MO Center= -3.4D-16, 1.8D-16, 7.8D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.443668 1 O s 3 0.360724 1 O s 15 0.198049 2 H s 20 0.198049 3 H s 6 0.108121 1 O pz 17 -0.037418 2 H px 22 0.037418 3 H px Vector 3 Occ=2.000000D+00 E=-5.175251D-01 Symmetry=b1 MO Center= 2.9D-16, -5.7D-32, 1.1D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.499631 1 O px 15 0.332194 2 H s 20 -0.332194 3 H s 7 0.190444 1 O px 16 0.107853 2 H s 21 -0.107853 3 H s 19 -0.027447 2 H pz 24 0.027447 3 H pz Vector 4 Occ=2.000000D+00 E=-3.538652D-01 Symmetry=a1 MO Center= -1.7D-16, -6.3D-16, -1.8D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.552631 1 O pz 9 0.367043 1 O pz 3 -0.361272 1 O s 15 0.192749 2 H s 20 0.192749 3 H s 2 -0.158193 1 O s 16 0.050541 2 H s 21 0.050541 3 H s Vector 5 Occ=2.000000D+00 E=-2.855303D-01 Symmetry=b2 MO Center= 8.7D-18, 5.7D-16, -8.8D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.636077 1 O py 8 0.490199 1 O py 18 0.032087 2 H py 23 0.032087 3 H py Vector 6 Occ=0.000000D+00 E= 4.985039D-02 Symmetry=a1 MO Center= 1.3D-16, -7.9D-17, 5.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.908945 1 O s 16 -0.766429 2 H s 21 -0.766429 3 H s 9 0.306333 1 O pz 6 0.241569 1 O pz 2 0.131713 1 O s 15 -0.120496 2 H s 20 -0.120496 3 H s 1 -0.031097 1 O s Vector 7 Occ=0.000000D+00 E= 1.251386D-01 Symmetry=b1 MO Center= -6.5D-16, -4.0D-17, 5.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.278259 2 H s 21 -1.278259 3 H s 7 -0.617228 1 O px 4 -0.368481 1 O px 15 0.095154 2 H s 20 -0.095154 3 H s Vector 8 Occ=0.000000D+00 E= 5.685879D-01 Symmetry=b1 MO Center= 5.6D-17, -5.0D-17, 2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.936639 2 H s 20 -0.936639 3 H s 16 -0.841498 2 H s 21 0.841498 3 H s 4 -0.316646 1 O px 7 -0.310191 1 O px 19 0.145157 2 H pz 24 -0.145157 3 H pz 13 -0.104872 1 O d 1 17 0.061211 2 H px Vector 9 Occ=0.000000D+00 E= 5.850780D-01 Symmetry=a1 MO Center= 1.3D-15, 1.9D-16, 4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.842578 2 H s 20 0.842578 3 H s 16 -0.610901 2 H s 21 -0.610901 3 H s 6 -0.327850 1 O pz 3 0.266397 1 O s 17 0.236686 2 H px 22 -0.236686 3 H px 2 -0.228648 1 O s 14 0.097889 1 O d 2 Vector 10 Occ=0.000000D+00 E= 8.972794D-01 Symmetry=a1 MO Center= -3.6D-16, -1.6D-16, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.220204 1 O pz 6 -0.787196 1 O pz 3 0.652157 1 O s 15 -0.469921 2 H s 20 -0.469921 3 H s 19 0.224831 2 H pz 24 0.224831 3 H pz 16 -0.114919 2 H s 21 -0.114919 3 H s 2 0.105433 1 O s Vector 11 Occ=0.000000D+00 E= 9.197330D-01 Symmetry=b2 MO Center= 1.0D-16, 7.2D-17, -9.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.005000 1 O py 5 0.964543 1 O py 18 -0.035264 2 H py 23 -0.035264 3 H py Vector 12 Occ=0.000000D+00 E= 9.917407D-01 Symmetry=b1 MO Center= -1.0D-15, 2.4D-31, -1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.778978 1 O px 16 -0.807070 2 H s 21 0.807070 3 H s 4 -0.729509 1 O px 15 -0.398469 2 H s 20 0.398469 3 H s 17 0.288686 2 H px 22 0.288686 3 H px 19 0.096694 2 H pz 24 -0.096694 3 H pz Vector 13 Occ=0.000000D+00 E= 1.216681D+00 Symmetry=a2 MO Center= -5.7D-15, -1.6D-16, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.678394 2 H py 23 -0.678394 3 H py 10 0.139181 1 O d -2 Vector 14 Occ=0.000000D+00 E= 1.246025D+00 Symmetry=a1 MO Center= -1.3D-15, -1.6D-16, 2.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.830250 1 O s 2 -0.680255 1 O s 9 -0.636711 1 O pz 19 0.558484 2 H pz 24 0.558484 3 H pz 1 -0.272654 1 O s 17 -0.269019 2 H px 22 0.269019 3 H px 16 -0.257270 2 H s 21 -0.257270 3 H s Vector 15 Occ=0.000000D+00 E= 1.450396D+00 Symmetry=b2 MO Center= 6.7D-15, 1.3D-18, 2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.767212 2 H py 23 0.767212 3 H py 8 -0.662305 1 O py 11 0.170144 1 O d -1 Vector 16 Occ=0.000000D+00 E= 1.607011D+00 Symmetry=a1 MO Center= -8.7D-17, -7.2D-17, 1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.887855 1 O s 2 -1.568852 1 O s 9 0.978764 1 O pz 15 -0.763330 2 H s 20 -0.763330 3 H s 1 -0.711367 1 O s 16 -0.386879 2 H s 21 -0.386879 3 H s 17 0.378768 2 H px 22 -0.378768 3 H px Vector 17 Occ=0.000000D+00 E= 1.632417D+00 Symmetry=b1 MO Center= 2.4D-15, 7.8D-17, 3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.018651 1 O px 19 0.678249 2 H pz 24 -0.678249 3 H pz 17 -0.445660 2 H px 22 -0.445660 3 H px 15 -0.436641 2 H s 20 0.436641 3 H s 16 -0.117704 2 H s 21 0.117704 3 H s 4 -0.101489 1 O px Vector 18 Occ=0.000000D+00 E= 2.103472D+00 Symmetry=b1 MO Center= -5.8D-14, 1.1D-17, 3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.787691 1 O px 17 0.714524 2 H px 22 0.714524 3 H px 19 0.580908 2 H pz 24 -0.580908 3 H pz 16 -0.382062 2 H s 21 0.382062 3 H s 15 -0.295151 2 H s 20 0.295151 3 H s 7 0.285396 1 O px Vector 19 Occ=0.000000D+00 E= 2.121144D+00 Symmetry=a1 MO Center= 6.0D-14, -1.8D-17, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.941342 1 O s 17 0.803927 2 H px 22 -0.803927 3 H px 2 0.621703 1 O s 6 0.589827 1 O pz 15 -0.485512 2 H s 19 0.487897 2 H pz 20 -0.485512 3 H s 24 0.487897 3 H pz 9 0.252576 1 O pz Vector 20 Occ=0.000000D+00 E= 2.886252D+00 Symmetry=b2 MO Center= 4.3D-15, 7.2D-17, -4.6D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.032118 1 O d -1 18 -0.382846 2 H py 23 -0.382846 3 H py 8 0.300989 1 O py Vector 21 Occ=0.000000D+00 E= 2.973110D+00 Symmetry=a2 MO Center= -5.3D-15, 1.7D-16, -4.7D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.065141 1 O d -2 18 -0.373946 2 H py 23 0.373946 3 H py Vector 22 Occ=0.000000D+00 E= 3.087197D+00 Symmetry=a1 MO Center= 3.7D-16, 1.2D-17, -3.9D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.071619 1 O d 0 3 0.712583 1 O s 9 0.587571 1 O pz 17 0.399345 2 H px 22 -0.399345 3 H px 15 -0.370174 2 H s 20 -0.370174 3 H s 19 -0.289030 2 H pz 24 -0.289030 3 H pz 2 -0.162067 1 O s Vector 23 Occ=0.000000D+00 E= 3.500542D+00 Symmetry=a1 MO Center= 8.9D-15, 2.7D-17, 2.8D-04, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.194654 1 O s 14 1.189386 1 O d 2 15 -1.156294 2 H s 20 -1.156294 3 H s 9 0.816839 1 O pz 17 0.626672 2 H px 22 -0.626672 3 H px 19 0.501599 2 H pz 24 0.501599 3 H pz 6 0.359288 1 O pz Vector 24 Occ=0.000000D+00 E= 3.694957D+00 Symmetry=b1 MO Center= -1.2D-14, -4.5D-19, -8.1D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -1.307130 1 O d 1 7 1.193576 1 O px 15 -1.048697 2 H s 20 1.048697 3 H s 17 0.620548 2 H px 22 0.620548 3 H px 19 0.448425 2 H pz 24 -0.448425 3 H pz 4 0.430888 1 O px 16 -0.303992 2 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.09322096 moments of inertia (a.u.) ------------------ 2.004896499489 0.000000000000 0.000000000000 0.000000000000 6.519959570447 0.000000000000 0.000000000000 0.000000000000 4.515063070957 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.726294 0.363147 0.363147 0.000000 2 2 0 0 -3.012052 -3.746029 -3.746029 4.480007 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 2 0 -5.210718 -2.605359 -2.605359 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.492273 -3.142145 -3.142145 1.792017 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 24 number of shells: 12 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. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 -------------------------- charge = 0.00 wavefunction = closed shell Using symmetry DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.211661 0.000000 0.000000 0.010821 2 H 1.496664 0.000000 0.846645 0.009863 0.000000 -0.005411 3 H -1.496664 0.000000 0.846645 -0.009863 0.000000 -0.005411 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.11 | ---------------------------------------- | WALL | 0.00 | 0.11 | ---------------------------------------- no constraints, skipping 0.0000000000000000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- @ 0 -76.41949749 0.0D+00 0.00981 0.00695 0.00000 0.00000 5.2 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 0.97000 0.00493 2 Stretch 1 3 0.97000 0.00493 3 Bend 2 1 3 109.47100 0.00981 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p Symmetry analysis of basis -------------------------- a1 11 a2 2 b1 7 b2 4 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 24 number of shells: 12 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. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 : Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a1 2 a2 3 b1 4 b2 Orbital symmetries: 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a2 14 a1 15 b2 Time after variat. SCF: 5.7 Time prior to 1st pass: 5.7 Grid_pts file = ./waterexcit.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.02 26015960 Stack Space remaining (MW): 78.64 78642924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.4199690676 -8.56D+01 3.24D-03 3.95D-03 8.6 d= 0,ls=0.0,diis 2 -76.4205560237 -5.87D-04 1.62D-04 1.38D-05 8.7 d= 0,ls=0.0,diis 3 -76.4205578626 -1.84D-06 3.39D-05 1.29D-06 8.7 d= 0,ls=0.0,diis 4 -76.4205578755 -1.29D-08 1.87D-05 1.14D-06 8.8 d= 0,ls=0.0,diis 5 -76.4205579747 -9.92D-08 1.46D-06 8.92D-09 8.9 Total DFT energy = -76.420557974697 One electron energy = -123.132124687210 Coulomb energy = 46.933704549301 Exchange-Corr. energy = -9.368168035377 Nuclear repulsion energy = 9.146030198588 Numeric. integr. density = 10.000000464318 Total iterative time = 3.3s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.912345D+01 Symmetry=a1 MO Center= 9.4D-19, 5.4D-22, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.003138 1 O s Vector 2 Occ=2.000000D+00 E=-9.939725D-01 Symmetry=a1 MO Center= -6.2D-16, 7.6D-17, 6.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.442000 1 O s 3 0.349594 1 O s 15 0.204866 2 H s 20 0.204866 3 H s 6 0.115389 1 O pz 17 -0.036970 2 H px 22 0.036970 3 H px Vector 3 Occ=2.000000D+00 E=-5.101074D-01 Symmetry=b1 MO Center= 6.5D-16, 1.2D-31, 9.7D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.503988 1 O px 15 0.329154 2 H s 20 -0.329154 3 H s 7 0.199423 1 O px 16 0.111932 2 H s 21 -0.111932 3 H s 19 -0.028233 2 H pz 24 0.028233 3 H pz Vector 4 Occ=2.000000D+00 E=-3.666141D-01 Symmetry=a1 MO Center= 7.5D-17, 1.4D-16, -2.1D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.545073 1 O pz 3 -0.381182 1 O s 9 0.349913 1 O pz 15 0.202608 2 H s 20 0.202608 3 H s 2 -0.166827 1 O s 16 0.048667 2 H s 21 0.048667 3 H s Vector 5 Occ=2.000000D+00 E=-2.879929D-01 Symmetry=b2 MO Center= -1.1D-16, -3.2D-16, -1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.636530 1 O py 8 0.488684 1 O py 18 0.032799 2 H py 23 0.032799 3 H py Vector 6 Occ=0.000000D+00 E= 5.073814D-02 Symmetry=a1 MO Center= 1.2D-14, 1.3D-16, 5.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.900611 1 O s 16 -0.767909 2 H s 21 -0.767909 3 H s 9 0.314775 1 O pz 6 0.246905 1 O pz 2 0.127246 1 O s 15 -0.106183 2 H s 20 -0.106183 3 H s 1 -0.030786 1 O s Vector 7 Occ=0.000000D+00 E= 1.267462D-01 Symmetry=b1 MO Center= -1.3D-14, 3.8D-30, 5.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.315073 2 H s 21 -1.315073 3 H s 7 -0.613611 1 O px 4 -0.368584 1 O px 15 0.101411 2 H s 20 -0.101411 3 H s Vector 8 Occ=0.000000D+00 E= 5.550181D-01 Symmetry=b1 MO Center= 5.2D-17, -1.2D-31, 2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.941029 2 H s 20 -0.941029 3 H s 16 -0.858227 2 H s 21 0.858227 3 H s 7 -0.334305 1 O px 4 -0.290767 1 O px 19 0.133463 2 H pz 24 -0.133463 3 H pz 13 -0.105445 1 O d 1 17 0.060432 2 H px Vector 9 Occ=0.000000D+00 E= 6.144837D-01 Symmetry=a1 MO Center= 4.2D-16, -6.0D-17, 4.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.801927 2 H s 20 0.801927 3 H s 16 -0.610096 2 H s 21 -0.610096 3 H s 6 -0.385390 1 O pz 3 0.345273 1 O s 17 0.253391 2 H px 22 -0.253391 3 H px 2 -0.245286 1 O s 14 0.096721 1 O d 2 Vector 10 Occ=0.000000D+00 E= 9.029733D-01 Symmetry=a1 MO Center= 3.5D-17, -1.7D-17, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.250773 1 O pz 6 -0.746864 1 O pz 3 0.632859 1 O s 15 -0.548907 2 H s 20 -0.548907 3 H s 19 0.234194 2 H pz 24 0.234194 3 H pz 2 0.154787 1 O s 16 -0.080085 2 H s 21 -0.080085 3 H s Vector 11 Occ=0.000000D+00 E= 9.185054D-01 Symmetry=b2 MO Center= 1.2D-16, -2.8D-16, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.007882 1 O py 5 0.964399 1 O py 18 -0.032114 2 H py 23 -0.032114 3 H py Vector 12 Occ=0.000000D+00 E= 9.958126D-01 Symmetry=b1 MO Center= 8.2D-16, -5.6D-16, -1.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.764118 1 O px 16 -0.844121 2 H s 21 0.844121 3 H s 4 -0.750833 1 O px 15 -0.370245 2 H s 20 0.370245 3 H s 17 0.257731 2 H px 22 0.257731 3 H px 19 0.137495 2 H pz 24 -0.137495 3 H pz Vector 13 Occ=0.000000D+00 E= 1.195154D+00 Symmetry=a1 MO Center= -4.4D-16, 2.6D-16, 3.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.741704 1 O pz 2 0.534481 1 O s 19 -0.522359 2 H pz 24 -0.522359 3 H pz 3 -0.489897 1 O s 17 0.349970 2 H px 22 -0.349970 3 H px 15 -0.336089 2 H s 20 -0.336089 3 H s 16 0.209503 2 H s Vector 14 Occ=0.000000D+00 E= 1.235771D+00 Symmetry=a2 MO Center= -7.9D-15, 6.3D-16, 4.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.683515 2 H py 23 -0.683515 3 H py 10 0.139805 1 O d -2 Vector 15 Occ=0.000000D+00 E= 1.420534D+00 Symmetry=b2 MO Center= 8.9D-15, 6.6D-18, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.760158 2 H py 23 0.760158 3 H py 8 -0.657509 1 O py 11 0.170409 1 O d -1 Vector 16 Occ=0.000000D+00 E= 1.591148D+00 Symmetry=a1 MO Center= -9.1D-16, -7.5D-17, 6.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.022183 1 O s 2 -1.607094 1 O s 9 0.996158 1 O pz 15 -0.808468 2 H s 20 -0.808468 3 H s 1 -0.729419 1 O s 16 -0.401626 2 H s 21 -0.401626 3 H s 17 0.352858 2 H px 22 -0.352858 3 H px Vector 17 Occ=0.000000D+00 E= 1.672593D+00 Symmetry=b1 MO Center= 1.9D-15, -6.8D-17, 3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.907151 1 O px 19 0.705738 2 H pz 24 -0.705738 3 H pz 17 -0.456659 2 H px 22 -0.456659 3 H px 15 -0.378373 2 H s 20 0.378373 3 H s 16 -0.107576 2 H s 21 0.107576 3 H s 13 0.033369 1 O d 1 Vector 18 Occ=0.000000D+00 E= 2.103887D+00 Symmetry=b1 MO Center= -3.6D-14, 2.4D-18, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.773354 1 O px 17 0.744238 2 H px 22 0.744238 3 H px 19 0.547264 2 H pz 24 -0.547264 3 H pz 16 -0.382832 2 H s 21 0.382832 3 H s 15 -0.266170 2 H s 20 0.266170 3 H s 7 0.185104 1 O px Vector 19 Occ=0.000000D+00 E= 2.144467D+00 Symmetry=a1 MO Center= 3.7D-14, 7.0D-18, 3.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.889383 1 O s 17 0.749340 2 H px 22 -0.749340 3 H px 2 0.663710 1 O s 6 0.637367 1 O pz 19 0.558703 2 H pz 24 0.558703 3 H pz 15 -0.474012 2 H s 20 -0.474012 3 H s 1 0.247116 1 O s Vector 20 Occ=0.000000D+00 E= 2.923051D+00 Symmetry=b2 MO Center= 1.2D-14, 9.7D-17, -6.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.041106 1 O d -1 18 -0.403652 2 H py 23 -0.403652 3 H py 8 0.318250 1 O py Vector 21 Occ=0.000000D+00 E= 2.957938D+00 Symmetry=a2 MO Center= -1.3D-14, -4.2D-18, -6.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.062171 1 O d -2 18 -0.371494 2 H py 23 0.371494 3 H py Vector 22 Occ=0.000000D+00 E= 3.130833D+00 Symmetry=a1 MO Center= -1.1D-15, 1.1D-17, -6.4D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.072463 1 O d 0 9 0.506456 1 O pz 3 0.465537 1 O s 19 -0.335019 2 H pz 24 -0.335019 3 H pz 17 0.328198 2 H px 22 -0.328198 3 H px 15 -0.256490 2 H s 20 -0.256490 3 H s 14 -0.238131 1 O d 2 Vector 23 Occ=0.000000D+00 E= 3.454981D+00 Symmetry=a1 MO Center= 6.3D-15, 3.6D-17, -2.8D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.312948 1 O s 15 -1.233312 2 H s 20 -1.233312 3 H s 14 1.142472 1 O d 2 9 0.971558 1 O pz 17 0.631661 2 H px 22 -0.631661 3 H px 19 0.486315 2 H pz 24 0.486315 3 H pz 6 0.386134 1 O pz Vector 24 Occ=0.000000D+00 E= 3.738568D+00 Symmetry=b1 MO Center= -8.4D-15, -1.4D-18, -1.0D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.326531 1 O d 1 7 -1.159656 1 O px 15 1.068518 2 H s 20 -1.068518 3 H s 17 -0.606807 2 H px 22 -0.606807 3 H px 19 -0.511253 2 H pz 24 0.511253 3 H pz 4 -0.443721 1 O px 16 0.309222 2 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.13190700 moments of inertia (a.u.) ------------------ 2.277822153301 0.000000000000 0.000000000000 0.000000000000 6.382828074443 0.000000000000 0.000000000000 0.000000000000 4.105005921141 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.758334 0.541884 0.541884 -0.325434 2 2 0 0 -3.210022 -3.641578 -3.641578 4.073134 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.194879 -2.597440 -2.597440 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.428236 -3.237395 -3.237395 2.046555 Line search: step= 1.00 grad=-2.1D-03 hess= 1.1D-03 energy= -76.420558 mode=accept new step= 1.00 predicted energy= -76.420558 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 O 8.0000 0.00000000 0.00000000 -0.13660798 2 H 1.0000 0.75518003 0.00000000 0.46032589 3 H 1.0000 -0.75518003 0.00000000 0.46032589 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.1460301986 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.3254335473 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p Symmetry analysis of basis -------------------------- a1 11 a2 2 b1 7 b2 4 The DFT is already converged Total DFT energy = -76.420557974697 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 24 number of shells: 12 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. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 -------------------------- charge = 0.00 wavefunction = closed shell Using symmetry DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.258152 0.000000 0.000000 0.007870 2 H 1.427083 0.000000 0.869890 -0.004049 0.000000 -0.003935 3 H -1.427083 0.000000 0.869890 0.004049 -0.000000 -0.003935 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.10 | ---------------------------------------- | WALL | 0.00 | 0.10 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 1 -76.42055797 -1.1D-03 0.00562 0.00460 0.03827 0.07120 9.9 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 0.96261 -0.00562 2 Stretch 1 3 0.96261 -0.00562 3 Bend 2 1 3 103.35062 0.00055 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p Symmetry analysis of basis -------------------------- a1 11 a2 2 b1 7 b2 4 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 24 number of shells: 12 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. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 : Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a1 2 a2 3 b1 4 b2 Orbital symmetries: 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a2 15 b2 Time after variat. SCF: 10.4 Time prior to 1st pass: 10.4 Grid_pts file = ./waterexcit.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.02 26015960 Stack Space remaining (MW): 78.64 78642924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.4205714984 -8.55D+01 8.79D-04 3.09D-04 13.0 d= 0,ls=0.0,diis 2 -76.4206154051 -4.39D-05 2.35D-04 7.52D-05 13.1 d= 0,ls=0.0,diis 3 -76.4206181999 -2.79D-06 1.19D-04 4.24D-05 13.2 d= 0,ls=0.0,diis 4 -76.4206219703 -3.77D-06 9.49D-06 3.46D-07 13.2 d= 0,ls=0.0,diis 5 -76.4206220012 -3.08D-08 9.77D-07 5.90D-10 13.3 Total DFT energy = -76.420622001157 One electron energy = -123.005161945567 Coulomb energy = 46.869184632957 Exchange-Corr. energy = -9.360845989854 Nuclear repulsion energy = 9.076201301306 Numeric. integr. density = 10.000000155044 Total iterative time = 2.9s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.912508D+01 Symmetry=a1 MO Center= -1.2D-19, 5.0D-22, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.003118 1 O s Vector 2 Occ=2.000000D+00 E=-9.914348D-01 Symmetry=a1 MO Center= 4.3D-18, 4.6D-33, 6.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.442794 1 O s 3 0.354302 1 O s 15 0.202242 2 H s 20 0.202242 3 H s 6 0.115077 1 O pz 17 -0.036347 2 H px 22 0.036347 3 H px Vector 3 Occ=2.000000D+00 E=-5.058524D-01 Symmetry=b1 MO Center= -1.4D-16, -8.0D-17, 9.3D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.503582 1 O px 15 0.327287 2 H s 20 -0.327287 3 H s 7 0.202885 1 O px 16 0.114001 2 H s 21 -0.114001 3 H s 19 -0.028272 2 H pz 24 0.028272 3 H pz Vector 4 Occ=2.000000D+00 E=-3.677907D-01 Symmetry=a1 MO Center= 2.1D-16, 5.7D-17, -2.1D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.543125 1 O pz 3 -0.382253 1 O s 9 0.347716 1 O pz 15 0.204739 2 H s 20 0.204739 3 H s 2 -0.167447 1 O s 16 0.050510 2 H s 21 0.050510 3 H s 17 -0.025110 2 H px 22 0.025110 3 H px Vector 5 Occ=2.000000D+00 E=-2.877054D-01 Symmetry=b2 MO Center= -1.5D-16, -2.5D-16, -1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.636882 1 O py 8 0.488821 1 O py 18 0.032646 2 H py 23 0.032646 3 H py Vector 6 Occ=0.000000D+00 E= 4.881391D-02 Symmetry=a1 MO Center= -2.9D-17, 6.5D-18, 5.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.890932 1 O s 16 -0.762974 2 H s 21 -0.762974 3 H s 9 0.319773 1 O pz 6 0.251888 1 O pz 2 0.126903 1 O s 15 -0.108042 2 H s 20 -0.108042 3 H s 1 -0.030511 1 O s Vector 7 Occ=0.000000D+00 E= 1.247583D-01 Symmetry=b1 MO Center= -2.3D-16, -3.4D-17, 5.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.301551 2 H s 21 -1.301551 3 H s 7 -0.612684 1 O px 4 -0.372056 1 O px 15 0.106735 2 H s 20 -0.106735 3 H s Vector 8 Occ=0.000000D+00 E= 5.480980D-01 Symmetry=b1 MO Center= -1.2D-14, -9.9D-18, 2.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.939669 2 H s 20 -0.939669 3 H s 16 -0.874735 2 H s 21 0.874735 3 H s 7 -0.321093 1 O px 4 -0.287734 1 O px 19 0.129147 2 H pz 24 -0.129147 3 H pz 13 -0.104425 1 O d 1 17 0.058228 2 H px Vector 9 Occ=0.000000D+00 E= 6.110882D-01 Symmetry=a1 MO Center= 1.3D-14, 8.8D-17, 4.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.802696 2 H s 20 0.802696 3 H s 16 -0.616659 2 H s 21 -0.616659 3 H s 6 -0.391192 1 O pz 3 0.357470 1 O s 2 -0.247937 1 O s 17 0.248112 2 H px 22 -0.248112 3 H px 14 0.095021 1 O d 2 Vector 10 Occ=0.000000D+00 E= 9.041965D-01 Symmetry=a1 MO Center= -3.0D-16, 1.7D-17, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.243840 1 O pz 6 -0.743560 1 O pz 3 0.607875 1 O s 15 -0.546291 2 H s 20 -0.546291 3 H s 19 0.239297 2 H pz 24 0.239297 3 H pz 2 0.161827 1 O s 16 -0.074428 2 H s 21 -0.074428 3 H s Vector 11 Occ=0.000000D+00 E= 9.180024D-01 Symmetry=b2 MO Center= -4.0D-16, 2.2D-17, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.002508 1 O py 5 0.963925 1 O py 18 -0.038604 2 H py 23 -0.038604 3 H py Vector 12 Occ=0.000000D+00 E= 9.962992D-01 Symmetry=b1 MO Center= -5.0D-16, -4.7D-31, -1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.751889 1 O px 16 -0.834015 2 H s 21 0.834015 3 H s 4 -0.756528 1 O px 15 -0.362200 2 H s 20 0.362200 3 H s 17 0.254984 2 H px 22 0.254984 3 H px 19 0.138361 2 H pz 24 -0.138361 3 H pz Vector 13 Occ=0.000000D+00 E= 1.188834D+00 Symmetry=a1 MO Center= -2.8D-16, -8.3D-17, 3.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.758020 1 O pz 2 0.517262 1 O s 19 -0.511079 2 H pz 24 -0.511079 3 H pz 3 -0.441391 1 O s 17 0.364534 2 H px 22 -0.364534 3 H px 15 -0.347671 2 H s 20 -0.347671 3 H s 16 0.200139 2 H s Vector 14 Occ=0.000000D+00 E= 1.236751D+00 Symmetry=a2 MO Center= -9.7D-15, 4.3D-17, 4.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.683640 2 H py 23 -0.683640 3 H py 10 0.140995 1 O d -2 Vector 15 Occ=0.000000D+00 E= 1.415113D+00 Symmetry=b2 MO Center= 1.1D-14, 5.6D-18, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.757302 2 H py 23 0.757302 3 H py 8 -0.660091 1 O py 11 0.170821 1 O d -1 Vector 16 Occ=0.000000D+00 E= 1.590715D+00 Symmetry=a1 MO Center= -8.0D-16, 2.6D-17, 5.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.007615 1 O s 2 -1.620308 1 O s 9 0.994996 1 O pz 15 -0.798559 2 H s 20 -0.798559 3 H s 1 -0.734947 1 O s 16 -0.398631 2 H s 21 -0.398631 3 H s 17 0.344016 2 H px 22 -0.344016 3 H px Vector 17 Occ=0.000000D+00 E= 1.669430D+00 Symmetry=b1 MO Center= 5.6D-16, -2.7D-17, 3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.890456 1 O px 19 0.709253 2 H pz 24 -0.709253 3 H pz 17 -0.449994 2 H px 22 -0.449994 3 H px 15 -0.368187 2 H s 20 0.368187 3 H s 16 -0.106534 2 H s 21 0.106534 3 H s 13 0.033839 1 O d 1 Vector 18 Occ=0.000000D+00 E= 2.086325D+00 Symmetry=b1 MO Center= -2.2D-14, -1.4D-18, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.758972 1 O px 17 0.744563 2 H px 22 0.744563 3 H px 19 0.537358 2 H pz 24 -0.537358 3 H pz 16 -0.384406 2 H s 21 0.384406 3 H s 15 -0.249099 2 H s 20 0.249099 3 H s 7 0.173094 1 O px Vector 19 Occ=0.000000D+00 E= 2.128351D+00 Symmetry=a1 MO Center= 2.3D-14, 1.3D-17, 3.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.906795 1 O s 17 0.741768 2 H px 22 -0.741768 3 H px 6 0.635820 1 O pz 2 0.629077 1 O s 19 0.565980 2 H pz 24 0.565980 3 H pz 15 -0.466218 2 H s 20 -0.466218 3 H s 1 0.229222 1 O s Vector 20 Occ=0.000000D+00 E= 2.920348D+00 Symmetry=b2 MO Center= 1.5D-14, 7.1D-17, -7.0D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.039811 1 O d -1 18 -0.399469 2 H py 23 -0.399469 3 H py 8 0.314010 1 O py Vector 21 Occ=0.000000D+00 E= 2.947725D+00 Symmetry=a2 MO Center= -1.6D-14, 1.1D-16, -7.6D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.058586 1 O d -2 18 -0.365540 2 H py 23 0.365540 3 H py Vector 22 Occ=0.000000D+00 E= 3.122614D+00 Symmetry=a1 MO Center= 7.6D-17, -1.0D-19, -6.9D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.060976 1 O d 0 9 0.473686 1 O pz 3 0.396858 1 O s 19 -0.339773 2 H pz 24 -0.339773 3 H pz 17 0.309407 2 H px 22 -0.309407 3 H px 14 -0.277799 1 O d 2 15 -0.221945 2 H s 20 -0.221945 3 H s Vector 23 Occ=0.000000D+00 E= 3.442920D+00 Symmetry=a1 MO Center= 5.8D-15, 2.9D-17, -3.7D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.300453 1 O s 15 -1.215550 2 H s 20 -1.215550 3 H s 14 1.127593 1 O d 2 9 0.988029 1 O pz 17 0.630743 2 H px 22 -0.630743 3 H px 19 0.475420 2 H pz 24 0.475420 3 H pz 6 0.373339 1 O pz Vector 24 Occ=0.000000D+00 E= 3.734711D+00 Symmetry=b1 MO Center= -7.8D-15, -1.7D-18, -1.0D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.324417 1 O d 1 7 -1.142243 1 O px 15 1.042409 2 H s 20 -1.042409 3 H s 17 -0.597653 2 H px 22 -0.597653 3 H px 19 -0.515879 2 H pz 24 0.515879 3 H pz 4 -0.426641 1 O px 16 0.307121 2 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.14276070 moments of inertia (a.u.) ------------------ 2.357521317414 0.000000000000 0.000000000000 0.000000000000 6.478882789811 0.000000000000 0.000000000000 0.000000000000 4.121361472397 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.763891 0.590314 0.590314 -0.416737 2 2 0 0 -3.227697 -3.658530 -3.658530 4.089362 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.206829 -2.603414 -2.603414 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.429242 -3.276905 -3.276905 2.124568 Line search: step= 1.00 grad=-1.8D-04 hess= 1.1D-04 energy= -76.420622 mode=downhill new step= 0.78 predicted energy= -76.420627 no constraints, skipping 0.0000000000000000 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 O 8.0000 0.00000000 0.00000000 -0.14200451 2 H 1.0000 0.75636533 0.00000000 0.46302416 3 H 1.0000 -0.75636533 0.00000000 0.46302416 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0913050836 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.3968193406 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p Symmetry analysis of basis -------------------------- a1 11 a2 2 b1 7 b2 4 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 24 number of shells: 12 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. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 : Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a1 2 a2 3 b1 4 b2 Orbital symmetries: 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a2 15 b2 Time after variat. SCF: 14.0 Time prior to 1st pass: 14.0 Grid_pts file = ./waterexcit.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.02 26015960 Stack Space remaining (MW): 78.64 78642924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.4206247619 -8.55D+01 1.91D-04 1.45D-05 16.8 d= 0,ls=0.0,diis 2 -76.4206268221 -2.06D-06 5.10D-05 3.56D-06 16.9 d= 0,ls=0.0,diis 3 -76.4206269575 -1.35D-07 2.57D-05 1.98D-06 17.0 d= 0,ls=0.0,diis 4 -76.4206271330 -1.76D-07 2.07D-06 1.64D-08 17.0 Total DFT energy = -76.420627132999 One electron energy = -123.032891340343 Coulomb energy = 46.883419204125 Exchange-Corr. energy = -9.362460080429 Nuclear repulsion energy = 9.091305083648 Numeric. integr. density = 10.000000212463 Total iterative time = 3.0s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.912473D+01 Symmetry=a1 MO Center= 2.0D-18, 5.1D-22, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.003122 1 O s Vector 2 Occ=2.000000D+00 E=-9.919843D-01 Symmetry=a1 MO Center= 2.1D-17, 5.2D-33, 6.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.442622 1 O s 3 0.353281 1 O s 15 0.202812 2 H s 20 0.202812 3 H s 6 0.115148 1 O pz 17 -0.036483 2 H px 22 0.036483 3 H px Vector 3 Occ=2.000000D+00 E=-5.067741D-01 Symmetry=b1 MO Center= -2.7D-16, 5.0D-17, 9.4D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.503667 1 O px 15 0.327694 2 H s 20 -0.327694 3 H s 7 0.202135 1 O px 16 0.113547 2 H s 21 -0.113547 3 H s 19 -0.028264 2 H pz 24 0.028264 3 H pz Vector 4 Occ=2.000000D+00 E=-3.675330D-01 Symmetry=a1 MO Center= -1.3D-16, -1.7D-16, -2.1D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.543549 1 O pz 3 -0.382033 1 O s 9 0.348194 1 O pz 15 0.204278 2 H s 20 0.204278 3 H s 2 -0.167317 1 O s 16 0.050111 2 H s 21 0.050111 3 H s 17 -0.025056 2 H px 22 0.025056 3 H px Vector 5 Occ=2.000000D+00 E=-2.877671D-01 Symmetry=b2 MO Center= -8.2D-17, -8.3D-17, -1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.636805 1 O py 8 0.488792 1 O py 18 0.032680 2 H py 23 0.032680 3 H py Vector 6 Occ=0.000000D+00 E= 4.923385D-02 Symmetry=a1 MO Center= 3.0D-15, 1.3D-16, 5.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.893046 1 O s 16 -0.764054 2 H s 21 -0.764054 3 H s 9 0.318694 1 O pz 6 0.250804 1 O pz 2 0.126978 1 O s 15 -0.107638 2 H s 20 -0.107638 3 H s 1 -0.030572 1 O s Vector 7 Occ=0.000000D+00 E= 1.251964D-01 Symmetry=b1 MO Center= -2.4D-15, -8.4D-17, 5.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.304505 2 H s 21 -1.304505 3 H s 7 -0.612900 1 O px 4 -0.371303 1 O px 15 0.105566 2 H s 20 -0.105566 3 H s Vector 8 Occ=0.000000D+00 E= 5.495824D-01 Symmetry=b1 MO Center= -1.1D-14, -1.0D-16, 2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.939967 2 H s 20 -0.939967 3 H s 16 -0.871149 2 H s 21 0.871149 3 H s 7 -0.323961 1 O px 4 -0.288412 1 O px 19 0.130079 2 H pz 24 -0.130079 3 H pz 13 -0.104652 1 O d 1 17 0.058702 2 H px Vector 9 Occ=0.000000D+00 E= 6.118276D-01 Symmetry=a1 MO Center= 1.2D-14, -6.1D-17, 4.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.802521 2 H s 20 0.802521 3 H s 16 -0.615245 2 H s 21 -0.615245 3 H s 6 -0.389946 1 O pz 3 0.354880 1 O s 17 0.249273 2 H px 22 -0.249273 3 H px 2 -0.247386 1 O s 14 0.095397 1 O d 2 Vector 10 Occ=0.000000D+00 E= 9.039270D-01 Symmetry=a1 MO Center= -1.7D-15, -5.0D-17, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.245365 1 O pz 6 -0.744285 1 O pz 3 0.613342 1 O s 15 -0.546867 2 H s 20 -0.546867 3 H s 19 0.238206 2 H pz 24 0.238206 3 H pz 2 0.160272 1 O s 16 -0.075663 2 H s 21 -0.075663 3 H s Vector 11 Occ=0.000000D+00 E= 9.181172D-01 Symmetry=b2 MO Center= -9.3D-32, 2.9D-17, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.003675 1 O py 5 0.964042 1 O py 18 -0.037196 2 H py 23 -0.037196 3 H py Vector 12 Occ=0.000000D+00 E= 9.961883D-01 Symmetry=b1 MO Center= 4.4D-16, 1.0D-16, -1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.754551 1 O px 16 -0.836203 2 H s 21 0.836203 3 H s 4 -0.755284 1 O px 15 -0.363949 2 H s 20 0.363949 3 H s 17 0.255594 2 H px 22 0.255594 3 H px 19 0.138188 2 H pz 24 -0.138188 3 H pz Vector 13 Occ=0.000000D+00 E= 1.190214D+00 Symmetry=a1 MO Center= -5.8D-16, -1.3D-18, 3.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.754517 1 O pz 2 0.520989 1 O s 19 -0.513555 2 H pz 24 -0.513555 3 H pz 3 -0.451752 1 O s 17 0.361412 2 H px 22 -0.361412 3 H px 15 -0.345243 2 H s 20 -0.345243 3 H s 16 0.202157 2 H s Vector 14 Occ=0.000000D+00 E= 1.236533D+00 Symmetry=a2 MO Center= -2.4D-15, -9.9D-17, 4.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.683608 2 H py 23 -0.683608 3 H py 10 0.140743 1 O d -2 Vector 15 Occ=0.000000D+00 E= 1.416280D+00 Symmetry=b2 MO Center= 3.7D-15, -3.4D-18, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.757922 2 H py 23 0.757922 3 H py 8 -0.659529 1 O py 11 0.170732 1 O d -1 Vector 16 Occ=0.000000D+00 E= 1.590802D+00 Symmetry=a1 MO Center= -2.7D-16, 6.7D-17, 5.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.010923 1 O s 2 -1.617489 1 O s 9 0.995261 1 O pz 15 -0.800735 2 H s 20 -0.800735 3 H s 1 -0.733774 1 O s 16 -0.399313 2 H s 21 -0.399313 3 H s 17 0.345983 2 H px 22 -0.345983 3 H px Vector 17 Occ=0.000000D+00 E= 1.670118D+00 Symmetry=b1 MO Center= 2.7D-15, -4.5D-17, 3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.894067 1 O px 19 0.708473 2 H pz 24 -0.708473 3 H pz 17 -0.451473 2 H px 22 -0.451473 3 H px 15 -0.370401 2 H s 20 0.370401 3 H s 16 -0.106722 2 H s 21 0.106722 3 H s 13 0.033721 1 O d 1 Vector 18 Occ=0.000000D+00 E= 2.090100D+00 Symmetry=b1 MO Center= -2.3D-14, -3.2D-17, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.762111 1 O px 17 0.744465 2 H px 22 0.744465 3 H px 19 0.539563 2 H pz 24 -0.539563 3 H pz 16 -0.384063 2 H s 21 0.384063 3 H s 15 -0.252793 2 H s 20 0.252793 3 H s 7 0.175720 1 O px Vector 19 Occ=0.000000D+00 E= 2.131834D+00 Symmetry=a1 MO Center= 2.5D-14, 1.6D-17, 3.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.902960 1 O s 17 0.743431 2 H px 22 -0.743431 3 H px 2 0.636644 1 O s 6 0.636187 1 O pz 19 0.564396 2 H pz 24 0.564396 3 H pz 15 -0.467907 2 H s 20 -0.467907 3 H s 1 0.233119 1 O s Vector 20 Occ=0.000000D+00 E= 2.920950D+00 Symmetry=b2 MO Center= 1.3D-14, 8.4D-17, -6.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040093 1 O d -1 18 -0.400380 2 H py 23 -0.400380 3 H py 8 0.314935 1 O py Vector 21 Occ=0.000000D+00 E= 2.949934D+00 Symmetry=a2 MO Center= -1.4D-14, 2.1D-16, -7.4D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.059354 1 O d -2 18 -0.366830 2 H py 23 0.366830 3 H py Vector 22 Occ=0.000000D+00 E= 3.124476D+00 Symmetry=a1 MO Center= -1.3D-15, 2.1D-17, -6.8D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.063637 1 O d 0 9 0.480888 1 O pz 3 0.411756 1 O s 19 -0.338771 2 H pz 24 -0.338771 3 H pz 17 0.313479 2 H px 22 -0.313479 3 H px 14 -0.269190 1 O d 2 15 -0.229389 2 H s 20 -0.229389 3 H s Vector 23 Occ=0.000000D+00 E= 3.445454D+00 Symmetry=a1 MO Center= 6.1D-15, 1.6D-17, -3.5D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.303304 1 O s 15 -1.219434 2 H s 20 -1.219434 3 H s 14 1.130958 1 O d 2 9 0.984546 1 O pz 17 0.630965 2 H px 22 -0.630965 3 H px 19 0.477768 2 H pz 24 0.477768 3 H pz 6 0.376161 1 O pz Vector 24 Occ=0.000000D+00 E= 3.735580D+00 Symmetry=b1 MO Center= -7.6D-15, -1.6D-18, -1.0D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.324903 1 O d 1 7 -1.146036 1 O px 15 1.048066 2 H s 20 -1.048066 3 H s 17 -0.599647 2 H px 22 -0.599647 3 H px 19 -0.514902 2 H pz 24 0.514902 3 H pz 4 -0.430340 1 O px 16 0.307573 2 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.14039301 moments of inertia (a.u.) ------------------ 2.340018443440 0.000000000000 0.000000000000 0.000000000000 6.457920539858 0.000000000000 0.000000000000 0.000000000000 4.117902096418 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.762687 0.579753 0.579753 -0.396819 2 2 0 0 -3.223783 -3.654856 -3.654856 4.085930 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.204227 -2.602114 -2.602114 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.429040 -3.268172 -3.268172 2.107303 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 24 number of shells: 12 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. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 -------------------------- charge = 0.00 wavefunction = closed shell Using symmetry DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.268350 0.000000 0.000000 -0.000008 2 H 1.429323 0.000000 0.874989 -0.000120 0.000000 0.000004 3 H -1.429323 0.000000 0.874989 0.000120 -0.000000 0.000004 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.10 | ---------------------------------------- | WALL | 0.00 | 0.10 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 2 -76.42062713 -6.9D-05 0.00009 0.00009 0.00430 0.01023 17.5 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 0.96858 -0.00009 2 Stretch 1 3 0.96858 -0.00009 3 Bend 2 1 3 102.68626 -0.00008 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p Symmetry analysis of basis -------------------------- a1 11 a2 2 b1 7 b2 4 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 24 number of shells: 12 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. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 : Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a1 2 a2 3 b1 4 b2 Orbital symmetries: 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 a1 11 b2 12 b1 13 a1 14 a2 15 b2 Time after variat. SCF: 17.9 Time prior to 1st pass: 17.9 Grid_pts file = ./waterexcit.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 16 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 26.02 26015960 Stack Space remaining (MW): 78.64 78642924 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.4206271627 -8.55D+01 2.67D-05 2.68D-07 20.6 d= 0,ls=0.0,diis 2 -76.4206272030 -4.03D-08 1.31D-06 9.22D-10 20.7 Total DFT energy = -76.420627202974 One electron energy = -123.031503702679 Coulomb energy = 46.882708063521 Exchange-Corr. energy = -9.362371171692 Nuclear repulsion energy = 9.090539607877 Numeric. integr. density = 10.000000224020 Total iterative time = 2.8s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.912472D+01 Symmetry=a1 MO Center= 1.7D-19, 5.1D-22, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.003122 1 O s Vector 2 Occ=2.000000D+00 E=-9.919162D-01 Symmetry=a1 MO Center= 5.6D-18, 1.5D-16, 6.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.442640 1 O s 3 0.353374 1 O s 15 0.202754 2 H s 20 0.202754 3 H s 6 0.115088 1 O pz 17 -0.036490 2 H px 22 0.036490 3 H px Vector 3 Occ=2.000000D+00 E=-5.068383D-01 Symmetry=b1 MO Center= -1.3D-15, -1.7D-16, 9.4D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.503628 1 O px 15 0.327717 2 H s 20 -0.327717 3 H s 7 0.202063 1 O px 16 0.113509 2 H s 21 -0.113509 3 H s 19 -0.028258 2 H pz 24 0.028258 3 H pz Vector 4 Occ=2.000000D+00 E=-3.674293D-01 Symmetry=a1 MO Center= -4.7D-17, -8.1D-17, -2.1D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.543611 1 O pz 3 -0.381873 1 O s 9 0.348333 1 O pz 15 0.204201 2 H s 20 0.204201 3 H s 2 -0.167247 1 O s 16 0.050130 2 H s 21 0.050130 3 H s 17 -0.025045 2 H px 22 0.025045 3 H px Vector 5 Occ=2.000000D+00 E=-2.877480D-01 Symmetry=b2 MO Center= 4.7D-17, -4.6D-16, -1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.636802 1 O py 8 0.488804 1 O py 18 0.032673 2 H py 23 0.032673 3 H py Vector 6 Occ=0.000000D+00 E= 4.922750D-02 Symmetry=a1 MO Center= 1.6D-15, 2.4D-16, 5.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.893106 1 O s 16 -0.764046 2 H s 21 -0.764046 3 H s 9 0.318634 1 O pz 6 0.250767 1 O pz 2 0.127013 1 O s 15 -0.107750 2 H s 20 -0.107750 3 H s 1 -0.030574 1 O s Vector 7 Occ=0.000000D+00 E= 1.251792D-01 Symmetry=b1 MO Center= 3.2D-16, -4.4D-17, 5.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.304157 2 H s 21 -1.304157 3 H s 7 -0.612929 1 O px 4 -0.371309 1 O px 15 0.105518 2 H s 20 -0.105518 3 H s Vector 8 Occ=0.000000D+00 E= 5.496732D-01 Symmetry=b1 MO Center= -2.0D-15, 2.0D-16, 2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.939938 2 H s 20 -0.939938 3 H s 16 -0.870989 2 H s 21 0.870989 3 H s 7 -0.323800 1 O px 4 -0.288609 1 O px 19 0.130169 2 H pz 24 -0.130169 3 H pz 13 -0.104647 1 O d 1 17 0.058684 2 H px Vector 9 Occ=0.000000D+00 E= 6.115924D-01 Symmetry=a1 MO Center= 1.8D-15, 1.3D-16, 4.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.802892 2 H s 20 0.802892 3 H s 16 -0.615248 2 H s 21 -0.615248 3 H s 6 -0.389450 1 O pz 3 0.354218 1 O s 17 0.249186 2 H px 22 -0.249186 3 H px 2 -0.247268 1 O s 14 0.095415 1 O d 2 Vector 10 Occ=0.000000D+00 E= 9.038567D-01 Symmetry=a1 MO Center= -3.5D-16, -1.6D-16, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.245130 1 O pz 6 -0.744653 1 O pz 3 0.613606 1 O s 15 -0.546183 2 H s 20 -0.546183 3 H s 19 0.238173 2 H pz 24 0.238173 3 H pz 2 0.159810 1 O s 16 -0.076003 2 H s 21 -0.076003 3 H s Vector 11 Occ=0.000000D+00 E= 9.181255D-01 Symmetry=b2 MO Center= 3.6D-16, 1.0D-16, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.003649 1 O py 5 0.964041 1 O py 18 -0.037225 2 H py 23 -0.037225 3 H py Vector 12 Occ=0.000000D+00 E= 9.961527D-01 Symmetry=b1 MO Center= 5.2D-17, 3.2D-31, -1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.754687 1 O px 16 -0.835897 2 H s 21 0.835897 3 H s 4 -0.755135 1 O px 15 -0.364162 2 H s 20 0.364162 3 H s 17 0.255849 2 H px 22 0.255849 3 H px 19 0.137890 2 H pz 24 -0.137890 3 H pz Vector 13 Occ=0.000000D+00 E= 1.190670D+00 Symmetry=a1 MO Center= -2.8D-16, -5.8D-17, 3.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.753719 1 O pz 2 0.522181 1 O s 19 -0.513916 2 H pz 24 -0.513916 3 H pz 3 -0.454418 1 O s 17 0.360838 2 H px 22 -0.360838 3 H px 15 -0.344535 2 H s 20 -0.344535 3 H s 16 0.202552 2 H s Vector 14 Occ=0.000000D+00 E= 1.236358D+00 Symmetry=a2 MO Center= -7.8D-16, 2.3D-16, 4.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.683560 2 H py 23 -0.683560 3 H py 10 0.140736 1 O d -2 Vector 15 Occ=0.000000D+00 E= 1.416539D+00 Symmetry=b2 MO Center= 1.4D-15, -2.3D-18, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.757979 2 H py 23 0.757979 3 H py 8 -0.659567 1 O py 11 0.170744 1 O d -1 Vector 16 Occ=0.000000D+00 E= 1.590921D+00 Symmetry=a1 MO Center= -3.3D-16, -3.1D-18, 5.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.010066 1 O s 2 -1.617263 1 O s 9 0.995169 1 O pz 15 -0.800445 2 H s 20 -0.800445 3 H s 1 -0.733670 1 O s 16 -0.399224 2 H s 21 -0.399224 3 H s 17 0.346299 2 H px 22 -0.346299 3 H px Vector 17 Occ=0.000000D+00 E= 1.669772D+00 Symmetry=b1 MO Center= 1.1D-15, -1.5D-16, 3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.894927 1 O px 19 0.708210 2 H pz 24 -0.708210 3 H pz 17 -0.451463 2 H px 22 -0.451463 3 H px 15 -0.370858 2 H s 20 0.370858 3 H s 16 -0.106748 2 H s 21 0.106748 3 H s 13 0.033662 1 O d 1 Vector 18 Occ=0.000000D+00 E= 2.090031D+00 Symmetry=b1 MO Center= -2.4D-14, -3.5D-18, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.762265 1 O px 17 0.744121 2 H px 22 0.744121 3 H px 19 0.539913 2 H pz 24 -0.539913 3 H pz 16 -0.384049 2 H s 21 0.384049 3 H s 15 -0.252953 2 H s 20 0.252953 3 H s 7 0.176520 1 O px Vector 19 Occ=0.000000D+00 E= 2.131605D+00 Symmetry=a1 MO Center= 2.5D-14, 1.3D-17, 3.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.903395 1 O s 17 0.743885 2 H px 22 -0.743885 3 H px 2 0.636279 1 O s 6 0.635809 1 O pz 19 0.563863 2 H pz 24 0.563863 3 H pz 15 -0.468016 2 H s 20 -0.468016 3 H s 1 0.232923 1 O s Vector 20 Occ=0.000000D+00 E= 2.920655D+00 Symmetry=b2 MO Center= 1.3D-14, 9.5D-17, -6.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.040016 1 O d -1 18 -0.400227 2 H py 23 -0.400227 3 H py 8 0.314805 1 O py Vector 21 Occ=0.000000D+00 E= 2.950045D+00 Symmetry=a2 MO Center= -1.5D-14, -6.9D-17, -7.4D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.059376 1 O d -2 18 -0.366841 2 H py 23 0.366841 3 H py Vector 22 Occ=0.000000D+00 E= 3.124289D+00 Symmetry=a1 MO Center= 1.5D-16, 5.4D-18, -6.8D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.063983 1 O d 0 9 0.482077 1 O pz 3 0.414667 1 O s 19 -0.338281 2 H pz 24 -0.338281 3 H pz 17 0.314283 2 H px 22 -0.314283 3 H px 14 -0.267096 1 O d 2 15 -0.230800 2 H s 20 -0.230800 3 H s Vector 23 Occ=0.000000D+00 E= 3.445680D+00 Symmetry=a1 MO Center= 6.9D-15, 3.7D-17, -3.5D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.302395 1 O s 15 -1.218792 2 H s 20 -1.218792 3 H s 14 1.131636 1 O d 2 9 0.983222 1 O pz 17 0.630898 2 H px 22 -0.630898 3 H px 19 0.478005 2 H pz 24 0.478005 3 H pz 6 0.375990 1 O pz Vector 24 Occ=0.000000D+00 E= 3.735250D+00 Symmetry=b1 MO Center= -8.6D-15, 1.3D-18, -1.0D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.324757 1 O d 1 7 -1.146332 1 O px 15 1.047884 2 H s 20 -1.047884 3 H s 17 -0.599760 2 H px 22 -0.599760 3 H px 19 -0.514424 2 H pz 24 0.514424 3 H pz 4 -0.430236 1 O px 16 0.307530 2 H s center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.14009398 moments of inertia (a.u.) ------------------ 2.337812544254 0.000000000000 0.000000000000 0.000000000000 6.459155616989 0.000000000000 0.000000000000 0.000000000000 4.121343072735 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 0 1 0.762445 0.578375 0.578375 -0.394304 2 2 0 0 -3.222159 -3.655752 -3.655752 4.089344 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.204362 -2.602181 -2.602181 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.429564 -3.267348 -3.267348 2.105132 Line search: step= 1.00 grad=-1.5D-07 hess= 7.8D-08 energy= -76.420627 mode=accept new step= 1.00 predicted energy= -76.420627 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 no constraints, skipping 0.0000000000000000 -------- Step 3 -------- Geometry "geometry" -> "geometry" --------------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 -0.14181435 2 H 1.0000 0.75668127 0.00000000 0.46292907 3 H 1.0000 -0.75668127 0.00000000 0.46292907 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0905396079 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.3943038637 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 NWChem DFT Module ----------------- Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O cc-pVDZ 6 14 3s2p1d H cc-pVDZ 3 5 2s1p Symmetry analysis of basis -------------------------- a1 11 a2 2 b1 7 b2 4 The DFT is already converged Total DFT energy = -76.420627202974 General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: on ; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 24 number of shells: 12 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. --- ---------- --------- --------- --------- O 0.60 49 5.0 434 H 0.35 45 7.0 434 Grid pruning is: on Number of quadrature shells: 94 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 30 iters 30 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 -------------------------- charge = 0.00 wavefunction = closed shell Using symmetry DFT ENERGY GRADIENTS atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.267990 0.000000 0.000000 0.000005 2 H 1.429920 0.000000 0.874809 0.000007 0.000000 -0.000002 3 H -1.429920 0.000000 0.874809 -0.000007 -0.000000 -0.000002 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.10 | ---------------------------------------- | WALL | 0.00 | 0.10 | ---------------------------------------- no constraints, skipping 0.0000000000000000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -76.42062720 -7.0D-08 0.00001 0.00000 0.00032 0.00060 21.6 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 0.96865 0.00000 2 Stretch 1 3 0.96865 0.00000 3 Bend 2 1 3 102.73596 0.00001 ---------------------- Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- @ 3 -76.42062720 -7.0D-08 0.00001 0.00000 0.00032 0.00060 21.6 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 0.96865 0.00000 2 Stretch 1 3 0.96865 0.00000 3 Bend 2 1 3 102.73596 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 O 8.0000 0.00000000 0.00000000 -0.14181435 2 H 1.0000 0.75668127 0.00000000 0.46292907 3 H 1.0000 -0.75668127 0.00000000 0.46292907 Atomic Mass ----------- O 15.994910 H 1.007825 Effective nuclear repulsion energy (a.u.) 9.0905396079 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.3943038637 Symmetry information -------------------- Group name C2v Group number 16 Group order 4 No. of unique centers 2 Symmetry unique atoms 1 2 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 0.96865 -0.00135 2 Stretch 1 3 0.96865 -0.00135 3 Bend 2 1 3 102.73596 -6.73504 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 H | 1 O | 1.83048 | 0.96865 3 H | 1 O | 1.83048 | 0.96865 ------------------------------------------------------------------------------ number of included internuclear distances: 2 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 H | 1 O | 3 H | 102.74 ------------------------------------------------------------------------------ number of included internuclear angles: 1 ============================================================================== Task times cpu: 2.8s wall: 21.3s NWChem Input Module ------------------- Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- * aug-cc-pVDZ on all atoms NWChem DFT Module ----------------- Basis "ao basis" -> "ao basis" (spherical) ----- O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.17200000E+04 0.000710 1 S 1.75900000E+03 0.005470 1 S 4.00800000E+02 0.027837 1 S 1.13700000E+02 0.104800 1 S 3.70300000E+01 0.283062 1 S 1.32700000E+01 0.448719 1 S 5.02500000E+00 0.270952 1 S 1.01300000E+00 0.015458 2 S 1.17200000E+04 -0.000160 2 S 1.75900000E+03 -0.001263 2 S 4.00800000E+02 -0.006267 2 S 1.13700000E+02 -0.025716 2 S 3.70300000E+01 -0.070924 2 S 1.32700000E+01 -0.165411 2 S 5.02500000E+00 -0.116955 2 S 1.01300000E+00 0.557368 3 S 3.02300000E-01 1.000000 4 S 7.89600000E-02 1.000000 5 P 1.77000000E+01 0.043018 5 P 3.85400000E+00 0.228913 5 P 1.04600000E+00 0.508728 6 P 2.75300000E-01 1.000000 7 P 6.85600000E-02 1.000000 8 D 1.18500000E+00 1.000000 9 D 3.32000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.30100000E+01 0.019685 1 S 1.96200000E+00 0.137977 1 S 4.44600000E-01 0.478148 2 S 1.22000000E-01 1.000000 3 S 2.97400000E-02 1.000000 4 P 7.27000000E-01 1.000000 5 P 1.41000000E-01 1.000000 Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O aug-cc-pVDZ 9 23 4s3p2d H aug-cc-pVDZ 5 9 3s2p Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- O aug-cc-pVDZ 9 23 4s3p2d H aug-cc-pVDZ 5 9 3s2p Symmetry analysis of basis -------------------------- a1 18 a2 4 b1 12 b2 7 Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 3 No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: on Maximum number of iterations: 30 This is a Direct SCF calculation. AO basis - number of functions: 41 number of shells: 19 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. --- ---------- --------- --------- --------- O 0.60 49 9.0 434 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 30 iters 30 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 !! nbf/nmo/basis-name mismatch nbf= 41 nbf_file= 24 nmo= 41 nmo_file= 24 basis="ao basis" basis_file="ao basis" Either an incorrect movecs file was specified, or linear dependence has changed, or the basis name was changed. Loading old vectors from job with title : Load of old vectors failed. Forcing atomic density guess Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -75.76548395 Non-variational initial energy ------------------------------ Total energy = -75.909939 1-e energy = -121.486007 2-e energy = 36.485528 HOMO = -0.479549 LUMO = 0.011099 Symmetry analysis of molecular orbitals - initial ------------------------------------------------- Numbering of irreducible representations: 1 a1 2 a2 3 b1 4 b2 Orbital symmetries: 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 b1 12 b1 13 a1 14 a1 15 a2 Time after variat. SCF: 22.1 Time prior to 1st pass: 22.1 Grid_pts file = ./waterexcit.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 23 Max. recs in file = 10375689 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 25.93 25929720 Stack Space remaining (MW): 78.64 78642836 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -76.4051478787 -8.55D+01 1.82D-02 3.60D-01 25.4 d= 0,ls=0.0,diis 2 -76.3761226137 2.90D-02 8.56D-03 7.21D-01 25.8 d= 0,ls=0.0,diis 3 -76.4434917211 -6.74D-02 1.03D-03 1.14D-02 26.2 d= 0,ls=0.0,diis 4 -76.4445177575 -1.03D-03 1.34D-04 1.66D-04 26.6 d= 0,ls=0.0,diis 5 -76.4445335885 -1.58D-05 7.69D-06 1.22D-07 27.0 d= 0,ls=0.0,diis 6 -76.4445336040 -1.55D-08 9.75D-07 4.62D-09 27.4 Total DFT energy = -76.444533604018 One electron energy = -122.768936257050 Coulomb energy = 46.549392451837 Exchange-Corr. energy = -9.315529406681 Nuclear repulsion energy = 9.090539607877 Numeric. integr. density = 9.999999019217 Total iterative time = 5.4s Occupations of the irreducible representations ---------------------------------------------- irrep alpha beta -------- -------- -------- a1 3.0 3.0 a2 0.0 0.0 b1 1.0 1.0 b2 1.0 1.0 DFT Final Molecular Orbital Analysis ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.916267D+01 Symmetry=a1 MO Center= 4.2D-16, -1.7D-15, -1.4D-01, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.004427 1 O s Vector 2 Occ=2.000000D+00 E=-1.022203D+00 Symmetry=a1 MO Center= 8.2D-13, -6.4D-13, 5.8D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.450461 1 O s 3 0.354978 1 O s 24 0.214087 2 H s 33 0.214087 3 H s 7 0.111955 1 O pz 4 0.060605 1 O s 27 -0.036514 2 H px 36 0.036514 3 H px Vector 3 Occ=2.000000D+00 E=-5.345057D-01 Symmetry=b1 MO Center= 2.8D-13, -2.3D-13, 7.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.516542 1 O px 24 0.360345 2 H s 33 -0.360345 3 H s 8 0.150552 1 O px 25 0.137653 2 H s 34 -0.137653 3 H s 22 0.043584 1 O d 1 29 -0.031948 2 H pz 38 0.031948 3 H pz 17 -0.025876 1 O d 1 Vector 4 Occ=2.000000D+00 E=-4.028693D-01 Symmetry=a1 MO Center= 2.7D-13, -1.0D-24, -2.0D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.550125 1 O pz 3 -0.334485 1 O s 10 0.287881 1 O pz 24 0.212924 2 H s 33 0.212924 3 H s 2 -0.168128 1 O s 4 -0.113682 1 O s 25 0.076360 2 H s 34 0.076360 3 H s 13 0.045970 1 O pz Vector 5 Occ=2.000000D+00 E=-3.232522D-01 Symmetry=b2 MO Center= 8.3D-13, -1.5D-11, -9.6D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.634828 1 O py 9 0.416451 1 O py 12 0.089982 1 O py 31 0.028953 2 H py 40 0.028953 3 H py 28 0.027148 2 H py 37 0.027148 3 H py Vector 6 Occ=0.000000D+00 E=-2.551639D-02 Symmetry=a1 MO Center= 2.1D-10, -2.2D-10, 7.5D-01, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.546359 2 H s 35 0.546359 3 H s 4 -0.481662 1 O s 25 0.262203 2 H s 34 0.262203 3 H s 3 -0.254960 1 O s 7 -0.148650 1 O pz 10 -0.140831 1 O pz 2 -0.124117 1 O s 24 0.054293 2 H s Vector 7 Occ=0.000000D+00 E= 2.257559D-02 Symmetry=b1 MO Center= -1.3D-10, -3.2D-12, 7.4D-01, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.432483 2 H s 35 -2.432483 3 H s 11 -0.501495 1 O px 25 0.412516 2 H s 34 -0.412516 3 H s 8 -0.168912 1 O px 5 -0.162020 1 O px 32 -0.026809 2 H pz 41 0.026809 3 H pz Vector 8 Occ=0.000000D+00 E= 9.961170D-02 Symmetry=a1 MO Center= -1.1D-10, -1.0D-12, -2.8D-01, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.409701 1 O s 13 1.422661 1 O pz 25 -1.149575 2 H s 34 -1.149575 3 H s 26 -0.821057 2 H s 35 -0.821057 3 H s 30 0.301098 2 H px 39 -0.301098 3 H px 7 -0.251370 1 O pz 32 0.231184 2 H pz Vector 9 Occ=0.000000D+00 E= 1.191607D-01 Symmetry=b2 MO Center= 5.2D-12, 1.7D-10, -3.0D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.295894 1 O py 9 -0.275314 1 O py 6 -0.239778 1 O py 31 -0.160483 2 H py 40 -0.160483 3 H py 20 0.037198 1 O d -1 Vector 10 Occ=0.000000D+00 E= 1.305431D-01 Symmetry=a1 MO Center= 2.5D-11, -1.3D-11, 1.7D-01, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.238934 1 O s 13 -0.937486 1 O pz 26 -0.572725 2 H s 35 -0.572725 3 H s 25 0.293112 2 H s 34 0.293112 3 H s 30 0.287646 2 H px 39 -0.287646 3 H px 32 0.275863 2 H pz 41 0.275863 3 H pz Vector 11 Occ=0.000000D+00 E= 1.483380D-01 Symmetry=b1 MO Center= 6.8D-13, 1.8D-21, 7.7D-01, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 2.446736 2 H s 35 -2.446736 3 H s 11 -1.293779 1 O px 25 0.639056 2 H s 34 -0.639056 3 H s 32 -0.546081 2 H pz 41 0.546081 3 H pz 30 -0.519080 2 H px 39 -0.519080 3 H px 5 0.348883 1 O px Vector 12 Occ=0.000000D+00 E= 1.758615D-01 Symmetry=b1 MO Center= -1.1D-10, -1.3D-11, -5.7D-01, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.648651 1 O px 25 -2.225897 2 H s 34 2.225897 3 H s 26 -1.795154 2 H s 35 1.795154 3 H s 8 0.295331 1 O px 24 -0.184858 2 H s 33 0.184858 3 H s 30 0.150693 2 H px 39 0.150693 3 H px Vector 13 Occ=0.000000D+00 E= 2.235026D-01 Symmetry=a1 MO Center= -1.7D-11, 1.4D-10, 1.5D-01, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.568372 1 O s 25 -2.240493 2 H s 34 -2.240493 3 H s 13 0.597910 1 O pz 32 0.506751 2 H pz 41 0.506751 3 H pz 26 -0.375468 2 H s 35 -0.375468 3 H s 30 -0.304295 2 H px 39 0.304295 3 H px Vector 14 Occ=0.000000D+00 E= 2.750813D-01 Symmetry=a2 MO Center= 2.5D-11, 1.5D-11, 5.0D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 1.102937 2 H py 40 -1.102937 3 H py 19 -0.079030 1 O d -2 14 0.034895 1 O d -2 Vector 15 Occ=0.000000D+00 E= 2.846910D-01 Symmetry=a1 MO Center= 1.8D-10, -6.5D-11, 3.3D-02, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 4.689452 1 O s 25 -2.372163 2 H s 34 -2.372163 3 H s 13 1.973685 1 O pz 10 0.683632 1 O pz 32 -0.603145 2 H pz 41 -0.603145 3 H pz 30 0.391916 2 H px 39 -0.391916 3 H px 26 -0.374867 2 H s Vector 16 Occ=0.000000D+00 E= 3.139002D-01 Symmetry=b2 MO Center= 1.3D-11, -6.5D-12, 3.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.254551 1 O py 31 -1.160082 2 H py 40 -1.160082 3 H py 9 0.565338 1 O py 6 0.164727 1 O py 20 0.032334 1 O d -1 Vector 17 Occ=0.000000D+00 E= 4.372453D-01 Symmetry=b1 MO Center= -5.7D-11, -2.0D-21, 3.8D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 2.215706 1 O px 30 -2.014602 2 H px 39 -2.014602 3 H px 32 1.193177 2 H pz 41 -1.193177 3 H pz 26 -0.992077 2 H s 35 0.992077 3 H s 25 0.783340 2 H s 34 -0.783340 3 H s 8 0.237610 1 O px Vector 18 Occ=0.000000D+00 E= 4.980524D-01 Symmetry=a1 MO Center= 3.8D-10, 7.4D-12, 6.3D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.221307 1 O s 25 -2.843118 2 H s 34 -2.843118 3 H s 3 2.448190 1 O s 30 1.281438 2 H px 39 -1.281438 3 H px 32 1.161000 2 H pz 41 1.161000 3 H pz 26 -0.590103 2 H s 35 -0.590103 3 H s Vector 19 Occ=0.000000D+00 E= 5.200918D-01 Symmetry=b1 MO Center= -4.1D-10, 2.2D-21, 4.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 6.826691 2 H s 34 -6.826691 3 H s 30 -3.054490 2 H px 39 -3.054490 3 H px 11 -1.803715 1 O px 32 -1.500686 2 H pz 41 1.500686 3 H pz 26 1.388569 2 H s 35 -1.388569 3 H s 8 -1.355970 1 O px Vector 20 Occ=0.000000D+00 E= 6.172436D-01 Symmetry=b1 MO Center= 6.9D-11, 4.1D-14, 5.5D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 5.602077 2 H s 34 -5.602077 3 H s 11 -2.072603 1 O px 30 -1.483424 2 H px 39 -1.483424 3 H px 8 -0.881020 1 O px 26 0.656292 2 H s 35 -0.656292 3 H s 22 0.634895 1 O d 1 32 -0.482623 2 H pz Vector 21 Occ=0.000000D+00 E= 7.406236D-01 Symmetry=a1 MO Center= -1.1D-11, -7.4D-11, 2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.712461 1 O s 25 -3.831734 2 H s 34 -3.831734 3 H s 13 1.467791 1 O pz 3 1.238380 1 O s 23 0.671698 1 O d 2 24 0.550791 2 H s 33 0.550791 3 H s 32 0.415178 2 H pz 41 0.415178 3 H pz Vector 22 Occ=0.000000D+00 E= 9.047627D-01 Symmetry=b2 MO Center= -2.1D-11, -1.3D-10, -4.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.089077 1 O d -1 12 0.785906 1 O py 31 -0.583841 2 H py 40 -0.583841 3 H py 6 0.251516 1 O py 9 -0.071317 1 O py Vector 23 Occ=0.000000D+00 E= 9.189171D-01 Symmetry=a1 MO Center= 7.0D-12, 1.3D-10, -4.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.148781 1 O s 21 -1.105862 1 O d 0 25 -0.792936 2 H s 34 -0.792936 3 H s 32 0.714518 2 H pz 41 0.714518 3 H pz 3 0.625956 1 O s 13 -0.489970 1 O pz 10 0.178778 1 O pz 7 -0.160783 1 O pz Vector 24 Occ=0.000000D+00 E= 9.502724D-01 Symmetry=a2 MO Center= -9.9D-12, 1.3D-12, 3.7D-03, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.215839 1 O d -2 31 -0.776833 2 H py 40 0.776833 3 H py 28 0.045773 2 H py 37 -0.045773 3 H py Vector 25 Occ=0.000000D+00 E= 1.050993D+00 Symmetry=a1 MO Center= -2.5D-11, 1.2D-11, 1.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.533074 1 O s 25 -2.539434 2 H s 34 -2.539434 3 H s 3 1.519030 1 O s 10 1.241284 1 O pz 13 0.774580 1 O pz 23 -0.778198 1 O d 2 30 0.729101 2 H px 39 -0.729101 3 H px 7 -0.561390 1 O pz Vector 26 Occ=0.000000D+00 E= 1.184000D+00 Symmetry=b2 MO Center= -3.6D-12, -1.4D-11, 2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.614050 1 O py 6 -0.947290 1 O py 31 -0.621615 2 H py 40 -0.621615 3 H py 20 0.450588 1 O d -1 12 0.160168 1 O py Vector 27 Occ=0.000000D+00 E= 1.212380D+00 Symmetry=b1 MO Center= -3.3D-11, -6.6D-13, -2.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 4.694788 2 H s 34 -4.694788 3 H s 8 -2.007994 1 O px 30 -1.368571 2 H px 39 -1.368571 3 H px 32 -1.150886 2 H pz 41 1.150886 3 H pz 11 -1.064900 1 O px 22 -0.780577 1 O d 1 5 0.601244 1 O px Vector 28 Occ=0.000000D+00 E= 1.306748D+00 Symmetry=a1 MO Center= 2.4D-11, 4.7D-11, -2.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.584953 1 O pz 4 1.565476 1 O s 24 -0.868598 2 H s 33 -0.868598 3 H s 23 0.798228 1 O d 2 7 -0.656744 1 O pz 2 0.519187 1 O s 3 -0.419927 1 O s 25 -0.366622 2 H s 34 -0.366622 3 H s Vector 29 Occ=0.000000D+00 E= 1.732417D+00 Symmetry=b1 MO Center= 1.5D-12, 5.9D-12, 2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.087762 1 O px 25 -0.966850 2 H s 34 0.966850 3 H s 8 0.889343 1 O px 32 0.718055 2 H pz 41 -0.718055 3 H pz 22 -0.674528 1 O d 1 29 -0.641773 2 H pz 38 0.641773 3 H pz 26 -0.504248 2 H s Vector 30 Occ=0.000000D+00 E= 1.741299D+00 Symmetry=a2 MO Center= -1.3D-10, -5.1D-12, 2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.937914 2 H py 37 -0.937914 3 H py 19 -0.846707 1 O d -2 31 -0.107245 2 H py 40 0.107245 3 H py 14 0.071469 1 O d -2 Vector 31 Occ=0.000000D+00 E= 1.845032D+00 Symmetry=b2 MO Center= 1.2D-10, 4.1D-11, 4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 28 0.991063 2 H py 37 0.991063 3 H py 9 -0.784696 1 O py 20 -0.712808 1 O d -1 12 0.175768 1 O py 31 -0.087597 2 H py 40 -0.087597 3 H py 15 0.062612 1 O d -1 Vector 32 Occ=0.000000D+00 E= 2.084951D+00 Symmetry=a1 MO Center= -1.3D-11, -1.7D-13, 2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.803531 1 O s 4 1.396300 1 O s 21 -1.264341 1 O d 0 25 -1.133273 2 H s 34 -1.133273 3 H s 29 0.915610 2 H pz 38 0.915610 3 H pz 2 -0.714253 1 O s 23 0.687532 1 O d 2 27 -0.654251 2 H px Vector 33 Occ=0.000000D+00 E= 2.126082D+00 Symmetry=b1 MO Center= 5.0D-12, 6.4D-13, 3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.366498 2 H s 34 -2.366498 3 H s 8 -1.705570 1 O px 30 -1.166702 2 H px 39 -1.166702 3 H px 5 0.895932 1 O px 27 0.730196 2 H px 36 0.730196 3 H px 32 -0.549991 2 H pz 41 0.549991 3 H pz Vector 34 Occ=0.000000D+00 E= 2.267629D+00 Symmetry=a1 MO Center= 7.8D-12, -6.2D-12, 4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.760354 1 O s 2 -1.510990 1 O s 4 1.160914 1 O s 25 -0.816607 2 H s 34 -0.816607 3 H s 1 -0.664545 1 O s 29 -0.634100 2 H pz 38 -0.634100 3 H pz 30 0.545610 2 H px 39 -0.545610 3 H px Vector 35 Occ=0.000000D+00 E= 2.394334D+00 Symmetry=b1 MO Center= -5.2D-12, -6.6D-13, 2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 4.600901 2 H s 34 -4.600901 3 H s 8 -3.867992 1 O px 24 2.189550 2 H s 33 -2.189550 3 H s 22 2.014897 1 O d 1 30 -1.381015 2 H px 39 -1.381015 3 H px 11 -1.211152 1 O px 32 -0.668098 2 H pz Vector 36 Occ=0.000000D+00 E= 2.658944D+00 Symmetry=a1 MO Center= 4.3D-12, -1.0D-11, 1.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 5.756561 1 O s 4 4.494000 1 O s 25 -3.247476 2 H s 34 -3.247476 3 H s 10 2.462629 1 O pz 24 -1.678684 2 H s 33 -1.678684 3 H s 2 -1.471198 1 O s 27 0.897895 2 H px 36 -0.897895 3 H px Vector 37 Occ=0.000000D+00 E= 3.285700D+00 Symmetry=b2 MO Center= -6.9D-13, -1.7D-12, -1.5D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.193755 1 O d -1 20 -0.686695 1 O d -1 12 -0.318533 1 O py 31 0.308393 2 H py 40 0.308393 3 H py 9 -0.166722 1 O py 28 -0.103256 2 H py 37 -0.103256 3 H py 6 0.044369 1 O py Vector 38 Occ=0.000000D+00 E= 3.298475D+00 Symmetry=a1 MO Center= -1.4D-14, 5.1D-12, -1.5D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.187370 1 O d 0 21 -0.639562 1 O d 0 3 0.618022 1 O s 32 0.321517 2 H pz 41 0.321517 3 H pz 4 0.285415 1 O s 13 -0.232809 1 O pz 25 -0.230777 2 H s 34 -0.230777 3 H s 2 -0.184395 1 O s Vector 39 Occ=0.000000D+00 E= 3.309316D+00 Symmetry=a2 MO Center= 2.6D-12, 1.7D-13, -1.1D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.204800 1 O d -2 19 -0.713802 1 O d -2 31 0.332678 2 H py 40 -0.332678 3 H py 28 -0.121935 2 H py 37 0.121935 3 H py Vector 40 Occ=0.000000D+00 E= 3.598423D+00 Symmetry=a1 MO Center= 4.5D-12, -6.9D-12, -3.0D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 3.521029 1 O s 4 1.615032 1 O s 10 1.468197 1 O pz 25 -1.317293 2 H s 34 -1.317293 3 H s 24 -1.239528 2 H s 33 -1.239528 3 H s 18 1.200303 1 O d 2 27 0.696853 2 H px 36 -0.696853 3 H px Vector 41 Occ=0.000000D+00 E= 3.866512D+00 Symmetry=b1 MO Center= -7.4D-12, -2.1D-13, -6.0D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -2.380191 2 H s 34 2.380191 3 H s 8 2.351304 1 O px 24 -1.454448 2 H s 33 1.454448 3 H s 17 -1.327812 1 O d 1 30 0.670781 2 H px 39 0.670781 3 H px 27 0.656866 2 H px 36 0.656866 3 H px center of mass -------------- x = 0.00000000 y = 0.00000000 z = -0.14009398 moments of inertia (a.u.) ------------------ 2.337812544254 0.000000000000 0.000000000000 0.000000000000 6.459155616989 0.000000000000 0.000000000000 0.000000000000 4.121343072735 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1 1 0 0 -0.000000 -0.000000 -0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.741507 0.567905 0.567905 -0.394304 2 2 0 0 -3.424434 -3.756889 -3.756889 4.089344 2 1 1 0 -0.000000 -0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -5.817077 -2.908539 -2.908539 0.000000 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -4.863391 -3.484262 -3.484262 2.105132 NWChem TDDFT Module ------------------- General Information ------------------- No. of orbitals : 82 Alpha orbitals : 41 Beta orbitals : 41 Alpha frozen cores : 0 Beta frozen cores : 0 Alpha frozen virtuals : 0 Beta frozen virtuals : 0 Spin multiplicity : 1 Number of AO functions : 41 Use of symmetry is : off Symmetry adaption is : on Schwarz screening : 0.10D-07 XC Information -------------- B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.20 Slater Exchange Functional 0.80 local Becke 1988 Exchange Functional 0.72 non-local Lee-Yang-Parr Correlation Functional 0.81 VWN I RPA Correlation Functional 0.19 local TDDFT Information ----------------- Calculation type : TDDFT Wavefunction type : Restricted singlets No. of electrons : 10 Alpha electrons : 5 Beta electrons : 5 No. of roots : 5 Max subspacesize : 5000 Max iterations : 100 Target root : 1 Target symmetry : none Symmetry restriction : off Algorithm : Optimal Davidson threshold : 0.10D-03 Memory Information ------------------ Available GA space size is 104855919 doubles Available MA space size is 104855508 doubles Length of a trial vector is 180 Algorithm : Incore multiple tensor contraction Estimated peak GA usage is 3675764 doubles Estimated peak MA usage is 18000 doubles 5 smallest eigenvalue differences (eV) -------------------------------------------------------- No. Spin Occ Vir Irrep E(Occ) E(Vir) E(Diff) -------------------------------------------------------- 1 1 5 6 b2 -0.323 -0.026 8.102 2 1 5 7 a2 -0.323 0.023 9.410 3 1 4 6 a1 -0.403 -0.026 10.268 4 1 5 8 b2 -0.323 0.100 11.507 5 1 4 7 b1 -0.403 0.023 11.577 -------------------------------------------------------- Entering Davidson iterations Restricted singlet excited states Iter NTrls NConv DeltaV DeltaE Time ---- ------ ------ --------- --------- --------- 1 5 0 0.17E+00 0.10+100 3.7 2 15 0 0.35E-01 0.78E-02 6.2 3 25 0 0.11E-01 0.49E-03 6.7 4 35 0 0.30E-02 0.41E-04 6.3 5 45 3 0.11E-02 0.26E-05 6.3 6 49 3 0.32E-03 0.34E-06 3.0 7 53 3 0.11E-03 0.20E-07 3.1 8 57 5 0.99E-04 0.23E-08 3.0 ---- ------ ------ --------- --------- --------- Convergence criterion met Ground state a1 -76.444533604018 a.u. ---------------------------------------------------------------------------- Root 1 singlet b2 0.251723538 a.u. 6.8497 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.54342 Z 0.00000 Transition Moments XX -0.00000 XY 0.00000 XZ -0.00000 Transition Moments YY -0.00000 YZ 0.23693 ZZ -0.00000 Dipole Oscillator Strength 0.0495577534 Electric Quadrupole 0.0000000048 Magnetic Dipole 0.0000000130 Total Oscillator Strength 0.0495577712 Occ. 5 b2 --- Virt. 6 a1 -0.99479 X Occ. 5 b2 --- Virt. 8 a1 -0.09076 X ---------------------------------------------------------------------------- Root 2 singlet a2 0.305668143 a.u. 8.3177 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.00000 Z 0.00000 Transition Moments XX -0.00000 XY -0.77057 XZ 0.00000 Transition Moments YY -0.00000 YZ 0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0000000000 Electric Quadrupole 0.0000000903 Magnetic Dipole 0.0000000054 Total Oscillator Strength 0.0000000957 Occ. 5 b2 --- Virt. 7 b1 0.98836 X Occ. 5 b2 --- Virt. 11 b1 -0.15033 X ---------------------------------------------------------------------------- Root 3 singlet a1 0.335135628 a.u. 9.1195 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y -0.00000 Z -0.62956 Transition Moments XX -0.37390 XY 0.00000 XZ -0.00000 Transition Moments YY 0.24345 YZ 0.00000 ZZ -0.44342 Dipole Oscillator Strength 0.0885526118 Electric Quadrupole 0.0000000287 Magnetic Dipole 0.0000000000 Total Oscillator Strength 0.0885526405 Occ. 4 a1 --- Virt. 6 a1 0.98942 X Occ. 4 a1 --- Virt. 10 a1 0.06215 X Occ. 5 b2 --- Virt. 9 b2 -0.11325 X ---------------------------------------------------------------------------- Root 4 singlet b2 0.375350425 a.u. 10.2138 eV ---------------------------------------------------------------------------- Transition Moments X 0.00000 Y 0.02452 Z 0.00000 Transition Moments XX -0.00000 XY -0.00000 XZ -0.00000 Transition Moments YY -0.00000 YZ -0.69743 ZZ -0.00000 Dipole Oscillator Strength 0.0001504653 Electric Quadrupole 0.0000001370 Magnetic Dipole 0.0000000041 Total Oscillator Strength 0.0001506064 Occ. 5 b2 --- Virt. 6 a1 -0.08674 X Occ. 5 b2 --- Virt. 8 a1 0.98772 X Occ. 5 b2 --- Virt. 10 a1 -0.10290 X Occ. 5 b2 --- Virt. 15 a1 -0.06116 X ---------------------------------------------------------------------------- Root 5 singlet b1 0.388130978 a.u. 10.5616 eV ---------------------------------------------------------------------------- Transition Moments X 0.24305 Y -0.00000 Z -0.00000 Transition Moments XX -0.00000 XY -0.00000 XZ 0.83382 Transition Moments YY 0.00000 YZ 0.00000 ZZ -0.00000 Dipole Oscillator Strength 0.0152859355 Electric Quadrupole 0.0000002165 Magnetic Dipole 0.0000000135 Total Oscillator Strength 0.0152861655 Occ. 4 a1 --- Virt. 7 b1 -0.99326 X Occ. 4 a1 --- Virt. 11 b1 0.10378 X Target root = 1 Target symmetry = none Ground state energy = -76.444533604018 Excitation energy = 0.251723538404 Excited state energy = -76.192810065613 stored tddft:energy -76.192810065613486 Task times cpu: 40.6s wall: 44.1s Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 1696 1696 5.15e+05 7.39e+04 4.89e+05 315 0 3139 number of processes/call 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 bytes total: 3.17e+08 3.61e+07 3.34e+08 1.34e+04 0.00e+00 2.51e+04 bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 22636448 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 25 57 current total bytes 0 0 maximum total bytes 2277408 22511560 maximum total K-bytes 2278 22512 maximum total M-bytes 3 23 NWChem Input Module ------------------- 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, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. Total times cpu: 43.5s wall: 67.0s