From 13482595f3bb032c3b8f268b0026002dece5fc06 Mon Sep 17 00:00:00 2001 From: edoapra Date: Tue, 28 Feb 2023 22:24:12 -0800 Subject: [PATCH] added back_to_atguess and scf_dftguess --- QA/doqmtests.mpi | 4 + QA/tests/back_to_atguess/back_to_atguess.nw | 41 + QA/tests/back_to_atguess/back_to_atguess.out | 1822 ++++++++++++++++++ QA/tests/scf_dftguess/scf_dftguess.nw | 56 + QA/tests/scf_dftguess/scf_dftguess.out | 1026 ++++++++++ 5 files changed, 2949 insertions(+) create mode 100644 QA/tests/back_to_atguess/back_to_atguess.nw create mode 100644 QA/tests/back_to_atguess/back_to_atguess.out create mode 100644 QA/tests/scf_dftguess/scf_dftguess.nw create mode 100644 QA/tests/scf_dftguess/scf_dftguess.out diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index d74b394e55..922b55a3a4 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -615,6 +615,10 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np dft_r2scan0 let "myexit+=$?" +./runtests.mpi.unix procs $np scf_dftguess +let "myexit+=$?" +./runtests.mpi.unix procs $np back_to_atguess +let "myexit+=$?" # ./runtests.mpi.unix procs $np ccsdt_ompt_w3pvdz let "myexit+=$?" diff --git a/QA/tests/back_to_atguess/back_to_atguess.nw b/QA/tests/back_to_atguess/back_to_atguess.nw new file mode 100644 index 0000000000..03fc0e6225 --- /dev/null +++ b/QA/tests/back_to_atguess/back_to_atguess.nw @@ -0,0 +1,41 @@ +# +# $Id$ +# + +title "Water geometry optimization in cc-pvdz basis set" + +start h2o + +geometry autosym + O 0.0 1.0 -0.02 + H -0.74 1.0 -0.76 + H 0.74 1.0 -0.76 + O 0.0 0.0 -0.02 + H -0.74 0.0 -0.76 + H 0.74 0.0 -0.76 +end + +basis + H library cc-pvdz + O library cc-pvdz +end + +driver + clear +end + +scf; print low; end + +#task scf optimize +dft +vectors input hcore +maxiter 1 +end +task dft ignore + +set back_to_atguess 2 +dft +maxiter 99 +end +task dft + diff --git a/QA/tests/back_to_atguess/back_to_atguess.out b/QA/tests/back_to_atguess/back_to_atguess.out new file mode 100644 index 0000000000..e24202da34 --- /dev/null +++ b/QA/tests/back_to_atguess/back_to_atguess.out @@ -0,0 +1,1822 @@ +No protocol specified + argument 1 = /home/edo/park/nwchem-scfhacks/QA/tests/back_to_atguess/back_to_atguess.nw + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + 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 = lagrange + program = /home/edo/park/nwchem-scfhacks/bin/LINUX64/nwchem + date = Tue Feb 28 22:13:31 2023 + + compiled = Tue_Feb_28_19:08:02_2023 + source = /home/edo/park/nwchem-scfhacks + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-333-gdc47eb411b + ga revision = 5.8.0 + use scalapack = T + input = /home/edo/park/nwchem-scfhacks/QA/tests/back_to_atguess/back_to_atguess.nw + prefix = h2o. + data base = ./h2o.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214394 doubles = 200.0 Mbytes + stack = 26214399 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857593 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Water geometry optimization in cc-pvdz basis set + ------------------------------------------------ + + 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 0.50000000 0.14800000 + 2 H 1.0000 -0.74000000 0.50000000 -0.59200000 + 3 H 1.0000 0.74000000 0.50000000 -0.59200000 + 4 O 8.0000 0.00000000 -0.50000000 0.14800000 + 5 H 1.0000 -0.74000000 -0.50000000 -0.59200000 + 6 H 1.0000 0.74000000 -0.50000000 -0.59200000 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 64.1130171102 + + 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 1.04652 + 2 Stretch 1 3 1.04652 + 3 Stretch 1 4 1.00000 + 4 Stretch 4 5 1.04652 + 5 Stretch 4 6 1.04652 + 6 Bend 1 4 5 90.00000 + 7 Bend 1 4 6 90.00000 + 8 Bend 2 1 3 90.00000 + 9 Bend 2 1 4 90.00000 + 10 Bend 3 1 4 90.00000 + 11 Bend 5 4 6 90.00000 + 12 Torsion 2 1 4 5 0.00000 + 13 Torsion 2 1 4 6 90.00000 + 14 Torsion 3 1 4 5 -90.00000 + 15 Torsion 3 1 4 6 0.00000 + + + XYZ format geometry + ------------------- + 6 + geometry + O 0.00000000 0.50000000 0.14800000 + H -0.74000000 0.50000000 -0.59200000 + H 0.74000000 0.50000000 -0.59200000 + O 0.00000000 -0.50000000 0.14800000 + H -0.74000000 -0.50000000 -0.59200000 + H 0.74000000 -0.50000000 -0.59200000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.97763 | 1.04652 + 3 H | 1 O | 1.97763 | 1.04652 + 4 O | 1 O | 1.88973 | 1.00000 + 5 H | 4 O | 1.97763 | 1.04652 + 6 H | 4 O | 1.97763 | 1.04652 + ------------------------------------------------------------------------------ + number of included internuclear distances: 5 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 90.00 + 2 H | 1 O | 4 O | 90.00 + 3 H | 1 O | 4 O | 90.00 + 1 O | 4 O | 5 H | 90.00 + 1 O | 4 O | 6 H | 90.00 + 5 H | 4 O | 6 H | 90.00 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using compiled in library + Basis "ao basis" -> "" (cartesian) + ----- + 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 + + 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 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H cc-pvdz 3 5 2s1p + O cc-pvdz 6 15 3s2p1d + + + + Deleted DRIVER restart files + + + NWChem DFT Module + ----------------- + + + Water geometry optimization in cc-pvdz basis set + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H cc-pvdz 3 5 2s1p + O cc-pvdz 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 9 + b1 9 + b2 16 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 1 + AO basis - number of functions: 50 + number of shells: 24 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 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 6.0 434 + 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 1 iters 1 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 + + + Non-variational initial energy + ------------------------------ + + Total energy = 64.113017 + 1-e energy = 0.000000 + 2-e energy = 0.000000 + HOMO = -12.801444 + LUMO = -9.691671 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 b2 5 a1 + 6 b1 7 a2 8 b2 9 b2 10 a1 + 11 a1 12 b1 13 b1 14 a1 15 a1 + 16 a2 17 b2 18 b2 19 a1 20 b1 + + WARNING: movecs_in_org=hcore not equal to movecs_in=./h2o.movecs + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 7 Max. records in file = 112791 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.456D+04 #integrals = 2.235D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 601506 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.64 25641618 + Stack Space remaining (MW): 26.21 26213964 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -129.0729671869 -1.93D+02 1.16D+00 1.84D+02 0.6 + + Calculation failed to converge + ------------------------------ + + + + Total DFT energy = -129.072967186902 + One electron energy = -369.983932634353 + Coulomb energy = 201.389430149579 + Exchange-Corr. energy = -24.591481812333 + Nuclear repulsion energy = 64.113017110205 + + Numeric. integr. density = 19.999988241688 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 3.0 3.0 + a2 2.0 2.0 + b1 2.0 2.0 + b2 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.329816D+01 Symmetry=a1 + MO Center= 1.3D-17, 3.0D-11, 1.5D-01, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.716215 1 O s 26 0.716215 4 O s + 2 0.043512 1 O s 27 0.043512 4 O s + + Vector 2 Occ=2.000000D+00 E=-1.329761D+01 Symmetry=b2 + MO Center= 2.7D-17, -3.0D-11, 1.5D-01, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.713752 1 O s 26 -0.713752 4 O s + 3 0.057654 1 O s 28 -0.057654 4 O s + 2 0.040237 1 O s 27 -0.040237 4 O s + 13 -0.028728 1 O dyy 38 0.028728 4 O dyy + + Vector 3 Occ=2.000000D+00 E=-3.012252D-01 Symmetry=a1 + MO Center= 1.7D-17, 2.3D-17, -7.9D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.240635 2 H s 21 -0.240635 3 H s + 41 -0.240635 5 H s 46 -0.240635 6 H s + 3 0.228664 1 O s 28 0.228664 4 O s + 17 -0.199862 2 H s 22 -0.199862 3 H s + 42 -0.199862 5 H s 47 -0.199862 6 H s + + Vector 4 Occ=2.000000D+00 E=-1.601251D-01 Symmetry=b1 + MO Center= -6.1D-16, -2.3D-15, -7.3D-01, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.388328 2 H s 22 -0.388328 3 H s + 42 0.388328 5 H s 47 -0.388328 6 H s + 16 0.254457 2 H s 21 -0.254457 3 H s + 41 0.254457 5 H s 46 -0.254457 6 H s + 7 0.111591 1 O px 32 0.111591 4 O px + + Vector 5 Occ=2.000000D+00 E=-2.201660D-03 Symmetry=b2 + MO Center= 2.7D-17, 3.8D-16, -7.8D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.849793 2 H s 22 0.849793 3 H s + 42 -0.849793 5 H s 47 -0.849793 6 H s + 16 0.182572 2 H s 21 0.182572 3 H s + 41 -0.182572 5 H s 46 -0.182572 6 H s + 8 -0.171649 1 O py 33 -0.171649 4 O py + + Vector 6 Occ=2.000000D+00 E= 1.434336D-01 Symmetry=a2 + MO Center= -2.7D-16, -4.9D-17, -7.1D-01, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.694077 2 H s 22 -1.694077 3 H s + 42 -1.694077 5 H s 47 1.694077 6 H s + 7 0.235427 1 O px 32 -0.235427 4 O px + 16 0.201347 2 H s 21 -0.201347 3 H s + 41 -0.201347 5 H s 46 0.201347 6 H s + + Vector 7 Occ=2.000000D+00 E= 3.289230D-01 Symmetry=a1 + MO Center= 5.6D-15, -5.3D-15, -8.4D-01, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.799955 1 O s 28 0.799955 4 O s + 17 -0.543334 2 H s 22 -0.543334 3 H s + 42 -0.543334 5 H s 47 -0.543334 6 H s + 16 0.373539 2 H s 21 0.373539 3 H s + 41 0.373539 5 H s 46 0.373539 6 H s + + Vector 8 Occ=2.000000D+00 E= 3.851558D-01 Symmetry=b1 + MO Center= -4.7D-15, 5.3D-15, -7.5D-01, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.870314 2 H s 22 -0.870314 3 H s + 42 0.870314 5 H s 47 -0.870314 6 H s + 16 -0.457973 2 H s 21 0.457973 3 H s + 41 -0.457973 5 H s 46 0.457973 6 H s + 7 0.315072 1 O px 32 0.315072 4 O px + + Vector 9 Occ=2.000000D+00 E= 5.034197D-01 Symmetry=b2 + MO Center= -1.2D-14, 4.9D-15, -7.2D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.219414 2 H s 22 1.219414 3 H s + 42 -1.219414 5 H s 47 -1.219414 6 H s + 3 -0.473486 1 O s 28 0.473486 4 O s + 8 -0.444330 1 O py 33 -0.444330 4 O py + 9 0.410738 1 O pz 34 -0.410738 4 O pz + + Vector 10 Occ=2.000000D+00 E= 6.289321D-01 Symmetry=a2 + MO Center= 1.3D-14, -1.8D-15, -6.7D-01, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.837231 2 H s 22 -1.837231 3 H s + 42 -1.837231 5 H s 47 1.837231 6 H s + 7 0.542294 1 O px 32 -0.542294 4 O px + 16 -0.529704 2 H s 21 0.529704 3 H s + 41 0.529704 5 H s 46 -0.529704 6 H s + + Vector 11 Occ=0.000000D+00 E= 6.658653D-01 Symmetry=a1 + MO Center= -1.1D-15, -1.9D-14, 1.1D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.638552 1 O s 28 0.638552 4 O s + 8 0.507180 1 O py 33 -0.507180 4 O py + 1 -0.122498 1 O s 26 -0.122498 4 O s + 9 0.118569 1 O pz 34 0.118569 4 O pz + 20 0.112039 2 H pz 25 0.112039 3 H pz + + Vector 12 Occ=0.000000D+00 E= 7.213683D-01 Symmetry=b2 + MO Center= 2.7D-16, 2.5D-14, 2.0D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.154038 1 O s 28 -2.154038 4 O s + 8 -1.883289 1 O py 33 -1.883289 4 O py + 9 -0.354558 1 O pz 34 0.354558 4 O pz + 17 0.295367 2 H s 22 0.295367 3 H s + 42 -0.295367 5 H s 47 -0.295367 6 H s + + Vector 13 Occ=0.000000D+00 E= 8.839940D-01 Symmetry=a1 + MO Center= 5.4D-16, -7.2D-16, -3.6D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.333002 1 O pz 34 0.333002 4 O pz + 18 -0.247514 2 H px 23 0.247514 3 H px + 43 -0.247514 5 H px 48 0.247514 6 H px + 16 0.241422 2 H s 21 0.241422 3 H s + 41 0.241422 5 H s 46 0.241422 6 H s + + Vector 14 Occ=0.000000D+00 E= 1.003322D+00 Symmetry=b1 + MO Center= 3.3D-16, -1.8D-16, 4.8D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.590268 1 O px 32 0.590268 4 O px + 16 0.240591 2 H s 21 -0.240591 3 H s + 41 0.240591 5 H s 46 -0.240591 6 H s + 20 -0.156428 2 H pz 25 0.156428 3 H pz + 45 -0.156428 5 H pz 50 0.156428 6 H pz + + Vector 15 Occ=0.000000D+00 E= 1.141704D+00 Symmetry=a1 + MO Center= -4.2D-16, -5.0D-15, 6.1D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.516045 1 O pz 34 0.516045 4 O pz + 3 -0.341909 1 O s 28 -0.341909 4 O s + 8 -0.323818 1 O py 33 0.323818 4 O py + 18 0.317581 2 H px 23 -0.317581 3 H px + 43 0.317581 5 H px 48 -0.317581 6 H px + + Vector 16 Occ=0.000000D+00 E= 1.246839D+00 Symmetry=b2 + MO Center= 7.9D-16, 6.5D-16, 3.0D-02, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.196375 1 O pz 34 -1.196375 4 O pz + 3 0.777401 1 O s 28 -0.777401 4 O s + 8 -0.772762 1 O py 33 -0.772762 4 O py + 16 0.481390 2 H s 21 0.481390 3 H s + 41 -0.481390 5 H s 46 -0.481390 6 H s + + Vector 17 Occ=0.000000D+00 E= 1.262892D+00 Symmetry=a2 + MO Center= -1.1D-15, 2.1D-17, 1.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.446031 1 O px 32 -1.446031 4 O px + 16 0.448476 2 H s 21 -0.448476 3 H s + 41 -0.448476 5 H s 46 0.448476 6 H s + 17 0.363252 2 H s 22 -0.363252 3 H s + 42 -0.363252 5 H s 47 0.363252 6 H s + + Vector 18 Occ=0.000000D+00 E= 1.407122D+00 Symmetry=a1 + MO Center= -8.7D-17, -2.5D-15, -2.2D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.451791 1 O py 33 -0.451791 4 O py + 20 -0.372652 2 H pz 25 -0.372652 3 H pz + 45 -0.372652 5 H pz 50 -0.372652 6 H pz + 3 0.359033 1 O s 28 0.359033 4 O s + 9 0.287602 1 O pz 34 0.287602 4 O pz + + Vector 19 Occ=0.000000D+00 E= 1.549495D+00 Symmetry=b1 + MO Center= 2.5D-16, 2.0D-16, -5.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.372707 2 H py 24 -0.372707 3 H py + 44 -0.372707 5 H py 49 0.372707 6 H py + 18 0.249695 2 H px 23 0.249695 3 H px + 43 0.249695 5 H px 48 0.249695 6 H px + 20 -0.160179 2 H pz 25 0.160179 3 H pz + + Vector 20 Occ=0.000000D+00 E= 1.583125D+00 Symmetry=b2 + MO Center= -3.7D-15, 7.3D-15, -1.7D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.998579 1 O s 28 -2.998579 4 O s + 8 -1.979051 1 O py 33 -1.979051 4 O py + 9 0.598151 1 O pz 34 -0.598151 4 O pz + 17 0.515426 2 H s 22 0.515426 3 H s + 42 -0.515426 5 H s 47 -0.515426 6 H s + + Vector 21 Occ=0.000000D+00 E= 1.714240D+00 Symmetry=a1 + MO Center= -1.3D-14, 3.5D-14, -2.6D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.579253 1 O py 33 -0.579253 4 O py + 19 -0.453099 2 H py 24 -0.453099 3 H py + 44 0.453099 5 H py 49 0.453099 6 H py + 16 -0.247879 2 H s 21 -0.247879 3 H s + 41 -0.247879 5 H s 46 -0.247879 6 H s + + Vector 22 Occ=0.000000D+00 E= 1.720962D+00 Symmetry=b2 + MO Center= 1.6D-15, -3.1D-14, -2.4D-01, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.526954 1 O s 28 -2.526954 4 O s + 8 -1.495399 1 O py 33 -1.495399 4 O py + 9 -0.695809 1 O pz 34 0.695809 4 O pz + 16 -0.426719 2 H s 20 0.428062 2 H pz + 21 -0.426719 3 H s 25 0.428062 3 H pz + + Vector 23 Occ=0.000000D+00 E= 1.723051D+00 Symmetry=b1 + MO Center= 1.4D-14, 7.9D-16, -2.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.638855 1 O px 32 0.638855 4 O px + 16 0.413462 2 H s 21 -0.413462 3 H s + 41 0.413462 5 H s 46 -0.413462 6 H s + 20 0.406152 2 H pz 25 -0.406152 3 H pz + 45 0.406152 5 H pz 50 -0.406152 6 H pz + + Vector 24 Occ=0.000000D+00 E= 1.872792D+00 Symmetry=b1 + MO Center= -6.3D-15, 3.7D-15, -4.7D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.612636 1 O px 32 0.612636 4 O px + 18 0.479458 2 H px 23 0.479458 3 H px + 43 0.479458 5 H px 48 0.479458 6 H px + 17 0.421388 2 H s 22 -0.421388 3 H s + 42 0.421388 5 H s 47 -0.421388 6 H s + + Vector 25 Occ=0.000000D+00 E= 2.118613D+00 Symmetry=a2 + MO Center= -7.5D-15, -9.4D-16, -4.1D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.166046 1 O px 32 -1.166046 4 O px + 20 0.655291 2 H pz 25 -0.655291 3 H pz + 45 -0.655291 5 H pz 50 0.655291 6 H pz + 17 0.403341 2 H s 22 -0.403341 3 H s + 42 -0.403341 5 H s 47 0.403341 6 H s + + Vector 26 Occ=0.000000D+00 E= 2.177114D+00 Symmetry=a2 + MO Center= -5.3D-17, -3.4D-15, -5.1D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.733875 1 O px 32 -0.733875 4 O px + 18 0.643868 2 H px 23 0.643868 3 H px + 43 -0.643868 5 H px 48 -0.643868 6 H px + 17 0.581817 2 H s 22 -0.581817 3 H s + 42 -0.581817 5 H s 47 0.581817 6 H s + + Vector 27 Occ=0.000000D+00 E= 2.258863D+00 Symmetry=b2 + MO Center= 4.3D-15, -2.3D-15, -7.8D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.822537 1 O s 28 -3.822537 4 O s + 8 -1.357160 1 O py 33 -1.357160 4 O py + 9 -1.120596 1 O pz 34 1.120596 4 O pz + 16 -0.843418 2 H s 21 -0.843418 3 H s + 41 0.843418 5 H s 46 0.843418 6 H s + + Vector 28 Occ=0.000000D+00 E= 2.322741D+00 Symmetry=a1 + MO Center= 3.1D-15, -6.3D-15, 1.7D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.959111 1 O s 28 0.959111 4 O s + 9 -0.876322 1 O pz 34 -0.876322 4 O pz + 16 -0.765636 2 H s 21 -0.765636 3 H s + 41 -0.765636 5 H s 46 -0.765636 6 H s + 18 -0.401110 2 H px 23 0.401110 3 H px + + Vector 29 Occ=0.000000D+00 E= 2.621695D+00 Symmetry=a2 + MO Center= 3.4D-14, -3.4D-16, -5.6D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.967109 2 H py 24 -0.967109 3 H py + 44 0.967109 5 H py 49 -0.967109 6 H py + 16 -0.679966 2 H s 21 0.679966 3 H s + 41 0.679966 5 H s 46 -0.679966 6 H s + 17 -0.447026 2 H s 22 0.447026 3 H s + + Vector 30 Occ=0.000000D+00 E= 2.658544D+00 Symmetry=b2 + MO Center= -3.2D-14, -1.3D-15, -4.8D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.011024 2 H py 24 1.011024 3 H py + 44 1.011024 5 H py 49 1.011024 6 H py + 9 0.671656 1 O pz 34 -0.671656 4 O pz + 8 -0.551342 1 O py 33 -0.551342 4 O py + 3 0.531162 1 O s 28 -0.531162 4 O s + + Vector 31 Occ=0.000000D+00 E= 2.872014D+00 Symmetry=a1 + MO Center= 1.6D-15, 5.8D-15, 3.7D-02, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.613389 1 O s 28 1.613389 4 O s + 2 -0.730399 1 O s 27 -0.730399 4 O s + 9 -0.585994 1 O pz 34 -0.585994 4 O pz + 5 -0.579203 1 O py 30 0.579203 4 O py + 16 -0.461247 2 H s 21 -0.461247 3 H s + + Vector 32 Occ=0.000000D+00 E= 3.329895D+00 Symmetry=a1 + MO Center= 5.9D-16, -4.5D-15, -1.4D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.482269 1 O s 28 1.482269 4 O s + 2 -0.840671 1 O s 27 -0.840671 4 O s + 9 -0.741760 1 O pz 34 -0.741760 4 O pz + 16 -0.593328 2 H s 21 -0.593328 3 H s + 41 -0.593328 5 H s 46 -0.593328 6 H s + + Vector 33 Occ=0.000000D+00 E= 3.443687D+00 Symmetry=b2 + MO Center= -4.8D-15, -2.2D-14, -5.4D-03, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 4.435278 1 O s 28 -4.435278 4 O s + 9 -1.264144 1 O pz 34 1.264144 4 O pz + 8 -1.119860 1 O py 33 -1.119860 4 O py + 2 -0.963579 1 O s 27 0.963579 4 O s + 1 -0.556065 1 O s 13 -0.555337 1 O dyy + + Vector 34 Occ=0.000000D+00 E= 3.533134D+00 Symmetry=b1 + MO Center= -4.4D-16, -1.1D-14, 1.1D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.847140 1 O px 29 0.847140 4 O px + 7 -0.333953 1 O px 32 -0.333953 4 O px + 18 0.199356 2 H px 23 0.199356 3 H px + 43 0.199356 5 H px 48 0.199356 6 H px + 20 0.124993 2 H pz 25 -0.124993 3 H pz + + Vector 35 Occ=0.000000D+00 E= 3.680269D+00 Symmetry=a1 + MO Center= 9.4D-16, 1.8D-13, 1.1D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.665868 1 O s 28 1.665868 4 O s + 6 -0.719539 1 O pz 31 -0.719539 4 O pz + 16 -0.673132 2 H s 21 -0.673132 3 H s + 41 -0.673132 5 H s 46 -0.673132 6 H s + 2 -0.626790 1 O s 27 -0.626790 4 O s + + Vector 36 Occ=0.000000D+00 E= 3.754215D+00 Symmetry=a2 + MO Center= -3.4D-14, 1.2D-14, 5.4D-02, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.824789 1 O px 29 -0.824789 4 O px + 7 -0.543501 1 O px 32 0.543501 4 O px + 11 0.403080 1 O dxy 36 0.403080 4 O dxy + 18 0.285946 2 H px 23 0.285946 3 H px + 43 -0.285946 5 H px 48 -0.285946 6 H px + + Vector 37 Occ=0.000000D+00 E= 3.831462D+00 Symmetry=b2 + MO Center= 4.4D-14, -1.4D-13, 2.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 6.677555 1 O s 28 -6.677555 4 O s + 8 -2.387848 1 O py 33 -2.387848 4 O py + 2 -1.229932 1 O s 27 1.229932 4 O s + 1 -0.656589 1 O s 26 0.656589 4 O s + 16 -0.569060 2 H s 21 -0.569060 3 H s + + Vector 38 Occ=0.000000D+00 E= 4.114131D+00 Symmetry=b2 + MO Center= -7.8D-17, -8.9D-15, -8.5D-02, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.573136 2 H s 21 0.573136 3 H s + 41 -0.573136 5 H s 46 -0.573136 6 H s + 6 0.502589 1 O pz 31 -0.502589 4 O pz + 3 -0.489945 1 O s 28 0.489945 4 O s + 13 0.461465 1 O dyy 38 -0.461465 4 O dyy + + Vector 39 Occ=0.000000D+00 E= 4.386514D+00 Symmetry=a1 + MO Center= 2.3D-15, 2.3D-15, 1.6D-01, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.600507 1 O dxx 35 0.600507 4 O dxx + 15 -0.538546 1 O dzz 40 -0.538546 4 O dzz + 14 0.427740 1 O dyz 39 -0.427740 4 O dyz + 9 0.204309 1 O pz 34 0.204309 4 O pz + 3 -0.201073 1 O s 28 -0.201073 4 O s + + Vector 40 Occ=0.000000D+00 E= 4.397423D+00 Symmetry=b1 + MO Center= -1.3D-15, 1.6D-15, 1.4D-01, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.091747 1 O dxy 36 -1.091747 4 O dxy + 19 0.128859 2 H py 24 -0.128859 3 H py + 44 -0.128859 5 H py 49 0.128859 6 H py + 4 0.116356 1 O px 29 0.116356 4 O px + 12 -0.104384 1 O dxz 37 -0.104384 4 O dxz + + Vector 41 Occ=0.000000D+00 E= 4.506344D+00 Symmetry=a1 + MO Center= -4.3D-16, -4.2D-18, 1.0D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.996384 1 O dyz 39 -0.996384 4 O dyz + 3 0.759363 1 O s 28 0.759363 4 O s + 9 -0.398385 1 O pz 34 -0.398385 4 O pz + 2 -0.374081 1 O s 27 -0.374081 4 O s + 16 -0.326891 2 H s 21 -0.326891 3 H s + + Vector 42 Occ=0.000000D+00 E= 4.863319D+00 Symmetry=b2 + MO Center= 1.2D-15, -3.0D-15, 1.5D-01, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.845108 1 O s 28 -0.845108 4 O s + 10 -0.726025 1 O dxx 35 0.726025 4 O dxx + 15 0.670223 1 O dzz 40 -0.670223 4 O dzz + 9 -0.348014 1 O pz 34 0.348014 4 O pz + 8 -0.267548 1 O py 33 -0.267548 4 O py + + Vector 43 Occ=0.000000D+00 E= 5.145967D+00 Symmetry=b1 + MO Center= 3.3D-16, -6.6D-17, 1.1D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.532803 1 O dxz 37 1.532803 4 O dxz + 7 -0.474430 1 O px 32 -0.474430 4 O px + 16 -0.443658 2 H s 21 0.443658 3 H s + 41 -0.443658 5 H s 46 0.443658 6 H s + 20 -0.309748 2 H pz 25 0.309748 3 H pz + + Vector 44 Occ=0.000000D+00 E= 5.424977D+00 Symmetry=a2 + MO Center= -4.5D-16, -1.6D-15, 1.4D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.544963 1 O dxz 37 -1.544963 4 O dxz + 11 -0.565235 1 O dxy 36 -0.565235 4 O dxy + 7 -0.508328 1 O px 32 0.508328 4 O px + 16 -0.453526 2 H s 21 0.453526 3 H s + 41 0.453526 5 H s 46 -0.453526 6 H s + + Vector 45 Occ=0.000000D+00 E= 5.545645D+00 Symmetry=a1 + MO Center= -8.1D-16, -4.2D-15, 1.6D-01, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 -0.612880 1 O dyy 38 -0.612880 4 O dyy + 15 0.581324 1 O dzz 40 0.581324 4 O dzz + 10 0.564640 1 O dxx 35 0.564640 4 O dxx + 8 0.369309 1 O py 33 -0.369309 4 O py + 5 -0.202641 1 O py 30 0.202641 4 O py + + Vector 46 Occ=0.000000D+00 E= 5.725086D+00 Symmetry=b2 + MO Center= 3.8D-15, 2.0D-15, 1.7D-01, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.701101 1 O dyz 39 1.701101 4 O dyz + 3 1.142538 1 O s 28 -1.142538 4 O s + 8 -0.432971 1 O py 33 -0.432971 4 O py + 9 -0.430034 1 O pz 34 0.430034 4 O pz + 6 -0.358741 1 O pz 31 0.358741 4 O pz + + Vector 47 Occ=0.000000D+00 E= 5.754913D+00 Symmetry=a2 + MO Center= -8.3D-15, -5.3D-16, 1.2D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.627691 1 O dxy 36 1.627691 4 O dxy + 7 -0.572746 1 O px 32 0.572746 4 O px + 12 0.549705 1 O dxz 37 -0.549705 4 O dxz + 4 -0.387149 1 O px 29 0.387149 4 O px + 16 -0.384328 2 H s 21 0.384328 3 H s + + Vector 48 Occ=0.000000D+00 E= 6.821675D+00 Symmetry=b2 + MO Center= 4.4D-16, 2.6D-15, 1.5D-01, r^2= 5.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.277049 1 O dyy 38 -1.277049 4 O dyy + 5 -1.109956 1 O py 30 -1.109956 4 O py + 2 0.490325 1 O s 27 -0.490325 4 O s + 8 -0.425813 1 O py 33 -0.425813 4 O py + 9 0.399530 1 O pz 34 -0.399530 4 O pz + + Vector 49 Occ=0.000000D+00 E= 8.147184D+00 Symmetry=a1 + MO Center= 9.7D-17, 3.2D-17, 1.4D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.321007 1 O s 27 1.321007 4 O s + 3 1.183578 1 O s 28 1.183578 4 O s + 13 -1.049909 1 O dyy 38 -1.049909 4 O dyy + 10 -0.987604 1 O dxx 35 -0.987604 4 O dxx + 15 -0.951493 1 O dzz 40 -0.951493 4 O dzz + + Vector 50 Occ=0.000000D+00 E= 8.466780D+00 Symmetry=b2 + MO Center= 4.5D-16, -1.0D-15, 1.6D-01, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 4.034513 1 O s 28 -4.034513 4 O s + 13 -1.320345 1 O dyy 38 1.320345 4 O dyy + 10 -1.198298 1 O dxx 35 1.198298 4 O dxx + 8 -1.154500 1 O py 15 -1.150950 1 O dzz + 33 -1.154500 4 O py 40 1.150950 4 O dzz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.12317796 + + moments of inertia (a.u.) + ------------------ + 39.159445893898 0.000000000000 0.000000000000 + 0.000000000000 14.884278749696 0.000000000000 + 0.000000000000 0.000000000000 40.041700909395 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -10.000000 -10.000000 20.000000 + + 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 21.522729 10.761364 10.761364 0.000000 + + 2 2 0 0 -73.898691 -40.860375 -40.860375 7.822059 + 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 -47.902293 -32.878807 -32.878807 17.855322 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -52.123141 -29.190394 -29.190394 6.257647 + + + Parallel integral file used 6 records with 0 large values + + !! warning: dft energy failed + + Task times cpu: 0.5s wall: 0.5s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + Water geometry optimization in cc-pvdz basis set + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H cc-pvdz 3 5 2s1p + O cc-pvdz 6 15 3s2p1d + + + Symmetry analysis of basis + -------------------------- + + a1 16 + a2 9 + b1 9 + b2 16 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 99 + AO basis - number of functions: 50 + number of shells: 24 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 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 6.0 434 + 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 99 iters 99 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 : + +Water geometry optimization in cc-pvdz basis set + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 b1 5 b2 + 6 a2 7 a1 8 b1 9 b2 10 a2 + 11 a1 12 b2 13 a1 14 b1 15 a1 + 16 b2 17 a2 18 a1 19 b1 20 b2 + + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 7 Max. records in file = 112791 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.456D+04 #integrals = 2.235D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./h2o.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 9 Max. recs in file = 601506 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.64 25641618 + Stack Space remaining (MW): 26.21 26213964 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -119.6163456651 -1.84D+02 1.15D+00 9.58D+01 1.0 + d= 0,ls=0.0,diis 2 -135.1164245474 -1.55D+01 1.89D-01 1.22D+02 1.2 + d= 0,ls=0.0,diis 3 -145.7609227017 -1.06D+01 1.99D-01 3.84D+01 1.3 + restart from atomic guess + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -151.52445821 + + Parallel integral file used 6 records with 0 large values + + + Non-variational initial energy + ------------------------------ + + Total energy = -269.885467 + 1-e energy = -333.998484 + 2-e energy = 0.000000 + HOMO = -12.801444 + LUMO = -9.691671 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 b2 2 a1 3 a1 4 b2 5 a1 + 6 b1 7 a2 8 b2 9 b2 10 a1 + 11 a1 12 b1 13 b1 14 a1 15 a1 + 16 a2 17 b2 18 b2 19 a1 20 b1 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./h2o.movecs + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 7 Max. records in file = 112791 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.456D+04 #integrals = 2.235D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 25.64 25641618 + Stack Space remaining (MW): 26.21 26213964 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -129.0729672576 1.67D+01 2.17D-01 1.84D+02 1.6 + d= 0,ls=0.5,diis 2 -150.1737120662 -2.11D+01 1.56D-02 7.71D+00 1.7 + d= 0,ls=0.5,diis 3 -150.5811088488 -4.07D-01 1.45D-02 3.45D+00 1.8 + d= 0,ls=0.5,diis 4 -150.8423950573 -2.61D-01 1.13D-02 7.94D-01 1.9 + d= 0,ls=0.5,diis 5 -150.9154921656 -7.31D-02 6.06D-03 7.45D-02 2.1 + d= 0,ls=0.5,diis 6 -150.9253169644 -9.82D-03 2.51D-03 4.66D-03 2.2 + d= 0,ls=0.5,diis 7 -150.9263660303 -1.05D-03 1.18D-03 1.07D-03 2.3 + d= 0,ls=0.5,diis 8 -150.9265946245 -2.29D-04 6.22D-04 4.60D-04 2.5 + d= 0,ls=0.5,diis 9 -150.9266701870 -7.56D-05 3.43D-04 1.74D-04 2.6 + d= 0,ls=0.5,diis 10 -150.9266974772 -2.73D-05 1.91D-04 4.23D-05 2.7 + d= 0,ls=0.5,diis 11 -150.9267052342 -7.76D-06 1.03D-04 1.11D-05 2.8 + d= 0,ls=0.5,diis 12 -150.9267074317 -2.20D-06 5.82D-05 3.77D-06 3.0 + d= 0,ls=0.5,diis 13 -150.9267081554 -7.24D-07 3.31D-05 1.24D-06 3.1 + d= 0,ls=0.5,diis 14 -150.9267083944 -2.39D-07 1.89D-05 3.97D-07 3.2 + d= 0,ls=0.5,diis 15 -150.9267084728 -7.83D-08 1.09D-05 1.28D-07 3.3 + d= 0,ls=0.5,diis 16 -150.9267084986 -2.58D-08 6.30D-06 4.17D-08 3.5 + + + Total DFT energy = -150.926708507204 + One electron energy = -332.882055731772 + Coulomb energy = 135.738460644675 + Exchange-Corr. energy = -17.896130530312 + Nuclear repulsion energy = 64.113017110205 + + Numeric. integr. density = 20.000002877525 + + Total iterative time = 2.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 4.0 4.0 + a2 1.0 1.0 + b1 2.0 2.0 + b2 3.0 3.0 + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.874399D+01 Symmetry=a1 + MO Center= 4.8D-22, 8.2D-17, 1.5D-01, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.711127 1 O s 26 0.711127 4 O s + + Vector 2 Occ=2.000000D+00 E=-1.874299D+01 Symmetry=b2 + MO Center= -7.8D-22, 7.3D-17, 1.5D-01, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.710402 1 O s 26 -0.710402 4 O s + + Vector 3 Occ=2.000000D+00 E=-1.496811D+00 Symmetry=a1 + MO Center= -1.1D-16, -4.9D-16, 4.3D-02, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.313638 1 O s 27 0.313638 4 O s + 5 -0.228506 1 O py 30 0.228506 4 O py + 3 0.145455 1 O s 28 0.145455 4 O s + 16 0.066957 2 H s 21 0.066957 3 H s + 41 0.066957 5 H s 46 0.066957 6 H s + + Vector 4 Occ=2.000000D+00 E=-7.815290D-01 Symmetry=b2 + MO Center= -4.3D-18, 3.5D-16, -4.9D-02, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.337226 1 O s 28 -0.337226 4 O s + 2 0.314385 1 O s 27 -0.314385 4 O s + 5 0.163304 1 O py 30 0.163304 4 O py + 16 0.128515 2 H s 21 0.128515 3 H s + 41 -0.128515 5 H s 46 -0.128515 6 H s + + Vector 5 Occ=2.000000D+00 E=-7.587789D-01 Symmetry=a1 + MO Center= -6.2D-15, 2.8D-17, -7.0D-02, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.340139 1 O pz 31 0.340139 4 O pz + 5 -0.222509 1 O py 30 0.222509 4 O py + 16 -0.167025 2 H s 21 -0.167025 3 H s + 41 -0.167025 5 H s 46 -0.167025 6 H s + 9 0.109597 1 O pz 34 0.109597 4 O pz + + Vector 6 Occ=2.000000D+00 E=-7.519867D-01 Symmetry=b1 + MO Center= 5.2D-15, -1.4D-15, -5.3D-02, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.379675 1 O px 29 0.379675 4 O px + 16 -0.168661 2 H s 21 0.168661 3 H s + 41 -0.168661 5 H s 46 0.168661 6 H s + 7 0.137886 1 O px 32 0.137886 4 O px + 11 -0.061872 1 O dxy 36 0.061872 4 O dxy + + Vector 7 Occ=2.000000D+00 E=-5.450993D-01 Symmetry=a1 + MO Center= 1.2D-15, 3.9D-15, 2.7D-01, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.393016 1 O py 30 -0.393016 4 O py + 3 0.269562 1 O s 28 0.269562 4 O s + 6 0.205420 1 O pz 31 0.205420 4 O pz + 8 0.163176 1 O py 33 -0.163176 4 O py + 9 0.115388 1 O pz 34 0.115388 4 O pz + + Vector 8 Occ=2.000000D+00 E=-2.962038D-01 Symmetry=a2 + MO Center= 8.6D-18, 1.4D-15, -4.6D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.444972 1 O px 29 -0.444972 4 O px + 7 0.297623 1 O px 32 -0.297623 4 O px + 16 -0.212836 2 H s 21 0.212836 3 H s + 41 0.212836 5 H s 46 -0.212836 6 H s + 17 -0.190549 2 H s 22 0.190549 3 H s + + Vector 9 Occ=2.000000D+00 E=-2.508686D-01 Symmetry=b2 + MO Center= -5.7D-18, -4.1D-15, 1.8D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.450239 1 O pz 31 -0.450239 4 O pz + 9 0.356614 1 O pz 34 -0.356614 4 O pz + 16 -0.155649 2 H s 21 -0.155649 3 H s + 41 0.155649 5 H s 46 0.155649 6 H s + 3 0.138648 1 O s 28 -0.138648 4 O s + + Vector 10 Occ=2.000000D+00 E=-1.210174D-01 Symmetry=b1 + MO Center= -4.3D-16, 2.4D-15, -5.6D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.403485 2 H s 22 -0.403485 3 H s + 42 0.403485 5 H s 47 -0.403485 6 H s + 4 0.291913 1 O px 7 0.292868 1 O px + 29 0.291913 4 O px 32 0.292868 4 O px + 16 0.285469 2 H s 21 -0.285469 3 H s + + Vector 11 Occ=0.000000D+00 E=-1.506388D-01 Symmetry=a1 + MO Center= -5.4D-16, -5.3D-15, -6.4D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.483323 1 O s 28 0.483323 4 O s + 17 -0.279690 2 H s 22 -0.279690 3 H s + 42 -0.279690 5 H s 47 -0.279690 6 H s + 6 -0.234004 1 O pz 31 -0.234004 4 O pz + 16 -0.196550 2 H s 21 -0.196550 3 H s + + Vector 12 Occ=0.000000D+00 E= 8.524156D-02 Symmetry=b2 + MO Center= -3.6D-14, 3.3D-15, -7.3D-01, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.112470 2 H s 22 1.112470 3 H s + 42 -1.112470 5 H s 47 -1.112470 6 H s + 3 -0.529112 1 O s 28 0.529112 4 O s + 9 0.258981 1 O pz 34 -0.258981 4 O pz + 6 0.187683 1 O pz 31 -0.187683 4 O pz + + Vector 13 Occ=0.000000D+00 E= 1.734680D-01 Symmetry=a2 + MO Center= 4.1D-14, -6.4D-15, -6.3D-01, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.890101 2 H s 22 -1.890101 3 H s + 42 -1.890101 5 H s 47 1.890101 6 H s + 7 0.461805 1 O px 32 -0.461805 4 O px + 4 0.289644 1 O px 29 -0.289644 4 O px + 16 0.112921 2 H s 21 -0.112921 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.657307D-01 Symmetry=b1 + MO Center= -1.1D-14, 8.2D-15, -5.1D-01, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.747755 2 H s 22 -0.747755 3 H s + 42 0.747755 5 H s 47 -0.747755 6 H s + 16 -0.516793 2 H s 21 0.516793 3 H s + 41 -0.516793 5 H s 46 0.516793 6 H s + 12 -0.110125 1 O dxz 37 -0.110125 4 O dxz + + Vector 15 Occ=0.000000D+00 E= 3.227238D-01 Symmetry=a1 + MO Center= 1.0D-14, 3.1D-15, -6.6D-01, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.480617 1 O s 28 0.480617 4 O s + 17 -0.463994 2 H s 22 -0.463994 3 H s + 42 -0.463994 5 H s 47 -0.463994 6 H s + 16 0.416681 2 H s 21 0.416681 3 H s + 41 0.416681 5 H s 46 0.416681 6 H s + + Vector 16 Occ=0.000000D+00 E= 3.869827D-01 Symmetry=b2 + MO Center= -3.4D-15, -5.5D-16, 7.2D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.380443 1 O s 28 -2.380443 4 O s + 8 -1.691424 1 O py 33 -1.691424 4 O py + 5 -0.361420 1 O py 30 -0.361420 4 O py + 16 0.247415 2 H s 21 0.247415 3 H s + 41 -0.247415 5 H s 46 -0.247415 6 H s + + Vector 17 Occ=0.000000D+00 E= 5.660302D-01 Symmetry=a2 + MO Center= 1.5D-14, -3.2D-15, -4.6D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.344630 2 H s 22 -1.344630 3 H s + 42 -1.344630 5 H s 47 1.344630 6 H s + 16 -0.679103 2 H s 21 0.679103 3 H s + 41 0.679103 5 H s 46 -0.679103 6 H s + 4 -0.214941 1 O px 29 0.214941 4 O px + + Vector 18 Occ=0.000000D+00 E= 6.068524D-01 Symmetry=a1 + MO Center= 6.9D-16, -4.4D-17, -1.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.519868 1 O pz 34 0.519868 4 O pz + 6 -0.416777 1 O pz 31 -0.416777 4 O pz + 20 0.229582 2 H pz 25 0.229582 3 H pz + 45 0.229582 5 H pz 50 0.229582 6 H pz + 3 -0.199478 1 O s 28 -0.199478 4 O s + + Vector 19 Occ=0.000000D+00 E= 6.865850D-01 Symmetry=a1 + MO Center= 6.7D-17, -6.0D-16, 5.0D-04, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.474723 1 O pz 34 0.474723 4 O pz + 8 -0.409909 1 O py 33 0.409909 4 O py + 18 0.309912 2 H px 23 -0.309912 3 H px + 43 0.309912 5 H px 48 -0.309912 6 H px + 3 -0.264017 1 O s 28 -0.264017 4 O s + + Vector 20 Occ=0.000000D+00 E= 6.947239D-01 Symmetry=b2 + MO Center= -1.0D-15, 2.7D-16, -4.5D-01, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.976492 2 H s 22 0.976492 3 H s + 42 -0.976492 5 H s 47 -0.976492 6 H s + 8 -0.838523 1 O py 33 -0.838523 4 O py + 9 0.617383 1 O pz 34 -0.617383 4 O pz + 3 0.473639 1 O s 28 -0.473639 4 O s + + Vector 21 Occ=0.000000D+00 E= 7.716893D-01 Symmetry=b1 + MO Center= -1.2D-15, 1.3D-15, 1.2D-01, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.948545 1 O px 32 0.948545 4 O px + 4 -0.545986 1 O px 29 -0.545986 4 O px + 17 0.483110 2 H s 22 -0.483110 3 H s + 42 0.483110 5 H s 47 -0.483110 6 H s + 18 0.146657 2 H px 23 0.146657 3 H px + + Vector 22 Occ=0.000000D+00 E= 7.954199D-01 Symmetry=b2 + MO Center= -6.8D-15, -5.9D-14, 2.6D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.076419 1 O s 28 -2.076419 4 O s + 8 -1.639227 1 O py 33 -1.639227 4 O py + 9 -0.945504 1 O pz 34 0.945504 4 O pz + 17 0.566288 2 H s 22 0.566288 3 H s + 42 -0.566288 5 H s 47 -0.566288 6 H s + + Vector 23 Occ=0.000000D+00 E= 8.587460D-01 Symmetry=a1 + MO Center= 1.1D-15, 5.7D-14, 1.9D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.831671 1 O py 33 -0.831671 4 O py + 3 0.686128 1 O s 28 0.686128 4 O s + 5 -0.446333 1 O py 30 0.446333 4 O py + 2 -0.377035 1 O s 27 -0.377035 4 O s + 9 0.343294 1 O pz 34 0.343294 4 O pz + + Vector 24 Occ=0.000000D+00 E= 9.755993D-01 Symmetry=a2 + MO Center= -3.1D-15, -9.5D-16, 2.1D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.801498 1 O px 32 -1.801498 4 O px + 17 1.096862 2 H s 22 -1.096862 3 H s + 42 -1.096862 5 H s 47 1.096862 6 H s + 4 -0.560601 1 O px 29 0.560601 4 O px + 16 0.270631 2 H s 21 -0.270631 3 H s + + Vector 25 Occ=0.000000D+00 E= 1.091951D+00 Symmetry=b2 + MO Center= -9.8D-16, 1.6D-15, 4.3D-02, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.399409 1 O s 28 -1.399409 4 O s + 8 -1.383445 1 O py 33 -1.383445 4 O py + 9 1.077301 1 O pz 34 -1.077301 4 O pz + 5 0.549551 1 O py 30 0.549551 4 O py + 6 -0.364802 1 O pz 31 0.364802 4 O pz + + Vector 26 Occ=0.000000D+00 E= 1.170819D+00 Symmetry=b1 + MO Center= 1.9D-16, 1.0D-16, -4.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.378640 2 H py 24 -0.378640 3 H py + 44 -0.378640 5 H py 49 0.378640 6 H py + 11 -0.277562 1 O dxy 36 0.277562 4 O dxy + 16 0.206782 2 H s 21 -0.206782 3 H s + 41 0.206782 5 H s 46 -0.206782 6 H s + + Vector 27 Occ=0.000000D+00 E= 1.207067D+00 Symmetry=a1 + MO Center= 2.2D-16, -6.6D-16, -2.9D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.404126 2 H py 24 0.404126 3 H py + 44 -0.404126 5 H py 49 -0.404126 6 H py + 8 -0.383846 1 O py 33 0.383846 4 O py + 2 -0.349515 1 O s 27 -0.349515 4 O s + 3 0.344875 1 O s 28 0.344875 4 O s + + Vector 28 Occ=0.000000D+00 E= 1.256536D+00 Symmetry=b2 + MO Center= 8.6D-16, -7.7D-18, -3.2D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.691192 1 O pz 34 -0.691192 4 O pz + 3 0.487998 1 O s 28 -0.487998 4 O s + 8 -0.384814 1 O py 18 0.386711 2 H px + 23 -0.386711 3 H px 33 -0.384814 4 O py + 43 -0.386711 5 H px 48 0.386711 6 H px + + Vector 29 Occ=0.000000D+00 E= 1.299141D+00 Symmetry=b1 + MO Center= -3.5D-16, 1.9D-16, -4.8D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.499805 2 H pz 25 -0.499805 3 H pz + 45 0.499805 5 H pz 50 -0.499805 6 H pz + 7 0.413866 1 O px 32 0.413866 4 O px + 16 0.206851 2 H s 21 -0.206851 3 H s + 41 0.206851 5 H s 46 -0.206851 6 H s + + Vector 30 Occ=0.000000D+00 E= 1.533577D+00 Symmetry=a1 + MO Center= 4.7D-15, 3.9D-16, -4.5D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.563198 1 O s 27 0.563198 4 O s + 6 -0.461711 1 O pz 31 -0.461711 4 O pz + 3 -0.417369 1 O s 28 -0.417369 4 O s + 9 0.386217 1 O pz 34 0.386217 4 O pz + 20 -0.320185 2 H pz 25 -0.320185 3 H pz + + Vector 31 Occ=0.000000D+00 E= 1.648950D+00 Symmetry=b1 + MO Center= -6.1D-15, 1.3D-15, -4.7D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.526967 2 H px 23 0.526967 3 H px + 43 0.526967 5 H px 48 0.526967 6 H px + 4 0.412623 1 O px 29 0.412623 4 O px + 17 0.290631 2 H s 22 -0.290631 3 H s + 42 0.290631 5 H s 47 -0.290631 6 H s + + Vector 32 Occ=0.000000D+00 E= 1.841103D+00 Symmetry=a2 + MO Center= -3.2D-15, -6.0D-17, -5.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.630393 1 O px 32 -0.630393 4 O px + 20 0.622046 2 H pz 25 -0.622046 3 H pz + 45 -0.622046 5 H pz 50 0.622046 6 H pz + 18 -0.278114 2 H px 23 -0.278114 3 H px + 43 0.278114 5 H px 48 0.278114 6 H px + + Vector 33 Occ=0.000000D+00 E= 2.003614D+00 Symmetry=a2 + MO Center= 3.0D-14, -1.7D-15, -5.3D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.568776 2 H px 23 0.568776 3 H px + 43 -0.568776 5 H px 48 -0.568776 6 H px + 17 0.343685 2 H s 19 0.342660 2 H py + 22 -0.343685 3 H s 24 -0.342660 3 H py + 42 -0.343685 5 H s 44 0.342660 5 H py + + Vector 34 Occ=0.000000D+00 E= 2.062803D+00 Symmetry=b2 + MO Center= -3.2D-14, -2.9D-16, -3.5D-01, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.606532 1 O s 28 -3.606532 4 O s + 8 -1.771396 1 O py 33 -1.771396 4 O py + 2 -0.963234 1 O s 27 0.963234 4 O s + 1 -0.473258 1 O s 26 0.473258 4 O s + 16 -0.383506 2 H s 21 -0.383506 3 H s + + Vector 35 Occ=0.000000D+00 E= 2.225064D+00 Symmetry=a1 + MO Center= 1.5D-15, 6.0D-15, -2.8D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.792847 1 O s 28 1.792847 4 O s + 16 -0.794050 2 H s 21 -0.794050 3 H s + 41 -0.794050 5 H s 46 -0.794050 6 H s + 2 -0.740365 1 O s 27 -0.740365 4 O s + 9 -0.707975 1 O pz 34 -0.707975 4 O pz + + Vector 36 Occ=0.000000D+00 E= 2.298457D+00 Symmetry=b1 + MO Center= -6.6D-16, -1.6D-16, 1.2D-02, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.047698 1 O dxy 36 -1.047698 4 O dxy + 19 0.247374 2 H py 24 -0.247374 3 H py + 44 -0.247374 5 H py 49 0.247374 6 H py + 4 0.184315 1 O px 29 0.184315 4 O px + 16 0.140149 2 H s 21 -0.140149 3 H s + + Vector 37 Occ=0.000000D+00 E= 2.339600D+00 Symmetry=b2 + MO Center= 3.1D-15, -3.1D-15, -4.2D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.547907 1 O s 28 -3.547907 4 O s + 8 -1.277043 1 O py 33 -1.277043 4 O py + 16 -0.933404 2 H s 21 -0.933404 3 H s + 41 0.933404 5 H s 46 0.933404 6 H s + 19 0.646368 2 H py 24 0.646368 3 H py + + Vector 38 Occ=0.000000D+00 E= 2.361414D+00 Symmetry=a2 + MO Center= -5.8D-16, -3.1D-16, -5.1D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.925901 2 H py 24 -0.925901 3 H py + 44 0.925901 5 H py 49 -0.925901 6 H py + 16 -0.599790 2 H s 21 0.599790 3 H s + 41 0.599790 5 H s 46 -0.599790 6 H s + 17 -0.391754 2 H s 22 0.391754 3 H s + + Vector 39 Occ=0.000000D+00 E= 2.402804D+00 Symmetry=a1 + MO Center= 2.3D-16, -1.3D-16, -4.2D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.045922 1 O s 28 1.045922 4 O s + 14 0.744109 1 O dyz 39 -0.744109 4 O dyz + 2 -0.414921 1 O s 27 -0.414921 4 O s + 15 -0.393501 1 O dzz 40 -0.393501 4 O dzz + 9 -0.374074 1 O pz 34 -0.374074 4 O pz + + Vector 40 Occ=0.000000D+00 E= 2.663249D+00 Symmetry=b2 + MO Center= 3.7D-15, 4.3D-14, -8.8D-02, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 6.939873 1 O s 28 -6.939873 4 O s + 8 -2.255433 1 O py 33 -2.255433 4 O py + 9 -1.410673 1 O pz 34 1.410673 4 O pz + 2 -1.254927 1 O s 27 1.254927 4 O s + 1 -0.704349 1 O s 26 0.704349 4 O s + + Vector 41 Occ=0.000000D+00 E= 2.694146D+00 Symmetry=a1 + MO Center= 4.1D-16, -3.9D-14, -1.5D-02, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.947734 1 O s 28 1.947734 4 O s + 9 -1.037230 1 O pz 34 -1.037230 4 O pz + 2 -0.908237 1 O s 16 -0.908584 2 H s + 21 -0.908584 3 H s 27 -0.908237 4 O s + 41 -0.908584 5 H s 46 -0.908584 6 H s + + Vector 42 Occ=0.000000D+00 E= 3.092966D+00 Symmetry=b2 + MO Center= 1.3D-15, 4.4D-17, 3.3D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.464328 1 O s 28 -2.464328 4 O s + 8 -0.814165 1 O py 33 -0.814165 4 O py + 9 -0.753885 1 O pz 34 0.753885 4 O pz + 10 -0.702704 1 O dxx 35 0.702704 4 O dxx + 15 0.600423 1 O dzz 40 -0.600423 4 O dzz + + Vector 43 Occ=0.000000D+00 E= 3.299922D+00 Symmetry=a1 + MO Center= 1.1D-17, -6.2D-16, 1.5D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.651013 1 O dyy 38 0.651013 4 O dyy + 10 -0.532858 1 O dxx 15 -0.534366 1 O dzz + 35 -0.532858 4 O dxx 40 -0.534366 4 O dzz + 8 -0.505635 1 O py 33 0.505635 4 O py + 2 -0.368694 1 O s 27 -0.368694 4 O s + + Vector 44 Occ=0.000000D+00 E= 3.311708D+00 Symmetry=b1 + MO Center= -8.7D-17, 1.3D-15, 3.7D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.530500 1 O dxz 37 1.530500 4 O dxz + 7 -0.634104 1 O px 32 -0.634104 4 O px + 16 -0.517218 2 H s 21 0.517218 3 H s + 41 -0.517218 5 H s 46 0.517218 6 H s + 20 -0.406664 2 H pz 25 0.406664 3 H pz + + Vector 45 Occ=0.000000D+00 E= 3.609479D+00 Symmetry=a2 + MO Center= -2.6D-15, -1.9D-16, 3.9D-02, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.391019 1 O dxz 37 -1.391019 4 O dxz + 11 -0.878378 1 O dxy 36 -0.878378 4 O dxy + 7 -0.513114 1 O px 32 0.513114 4 O px + 16 -0.438146 2 H s 21 0.438146 3 H s + 41 0.438146 5 H s 46 -0.438146 6 H s + + Vector 46 Occ=0.000000D+00 E= 3.654084D+00 Symmetry=b2 + MO Center= 1.6D-15, 2.3D-16, 1.4D-01, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 1.734842 1 O dyz 39 1.734842 4 O dyz + 3 0.694082 1 O s 28 -0.694082 4 O s + 8 -0.403106 1 O py 33 -0.403106 4 O py + 9 -0.395056 1 O pz 34 0.395056 4 O pz + 19 0.284951 2 H py 24 0.284951 3 H py + + Vector 47 Occ=0.000000D+00 E= 3.713793D+00 Symmetry=a2 + MO Center= -9.6D-16, -1.0D-15, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.524886 1 O dxy 36 1.524886 4 O dxy + 7 -0.914518 1 O px 32 0.914518 4 O px + 12 0.854284 1 O dxz 37 -0.854284 4 O dxz + 16 -0.583457 2 H s 21 0.583457 3 H s + 41 0.583457 5 H s 46 -0.583457 6 H s + + Vector 48 Occ=0.000000D+00 E= 3.969843D+00 Symmetry=b2 + MO Center= 3.8D-16, 7.8D-16, 1.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.276751 1 O dyy 38 -1.276751 4 O dyy + 9 0.788039 1 O pz 34 -0.788039 4 O pz + 5 -0.726256 1 O py 30 -0.726256 4 O py + 8 -0.676988 1 O py 33 -0.676988 4 O py + 15 -0.574814 1 O dzz 40 0.574814 4 O dzz + + Vector 49 Occ=0.000000D+00 E= 5.295867D+00 Symmetry=a1 + MO Center= -6.1D-17, 2.6D-16, 1.2D-01, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.527197 1 O s 28 1.527197 4 O s + 10 -1.087595 1 O dxx 35 -1.087595 4 O dxx + 2 1.065833 1 O s 27 1.065833 4 O s + 13 -1.056523 1 O dyy 38 -1.056523 4 O dyy + 15 -1.032095 1 O dzz 40 -1.032095 4 O dzz + + Vector 50 Occ=0.000000D+00 E= 5.864179D+00 Symmetry=b2 + MO Center= -4.4D-16, -3.1D-15, 1.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 5.041699 1 O s 28 -5.041699 4 O s + 13 -1.502897 1 O dyy 38 1.502897 4 O dyy + 8 -1.413217 1 O py 33 -1.413217 4 O py + 10 -1.225550 1 O dxx 35 1.225550 4 O dxx + 15 -1.154732 1 O dzz 40 1.154732 4 O dzz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.12317796 + + moments of inertia (a.u.) + ------------------ + 39.159445893898 0.000000000000 0.000000000000 + 0.000000000000 14.884278749696 0.000000000000 + 0.000000000000 0.000000000000 40.041700909395 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -10.000000 -10.000000 20.000000 + + 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 -0.041235 -0.020617 -0.020617 0.000000 + + 2 2 0 0 -12.423419 -10.122739 -10.122739 7.822059 + 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 -10.866464 -14.360893 -14.360893 17.855322 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.685584 -8.471616 -8.471616 6.257647 + + + Parallel integral file used 6 records with 0 large values + + + Task times cpu: 2.9s wall: 2.9s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +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 22 55 + current total bytes 0 0 + maximum total bytes 4582064 22512216 + maximum total K-bytes 4583 22513 + maximum total M-bytes 5 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + 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, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. 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: 3.4s wall: 3.6s diff --git a/QA/tests/scf_dftguess/scf_dftguess.nw b/QA/tests/scf_dftguess/scf_dftguess.nw new file mode 100644 index 0000000000..75d26f38e7 --- /dev/null +++ b/QA/tests/scf_dftguess/scf_dftguess.nw @@ -0,0 +1,56 @@ +# +# $Id$ +# + +title "3 Water molecules scf with DFT hfexch" + +start h2o + +geometry autosym + O -0.167787 1.645761 0.108747 + H 0.613411 1.102620 0.113724 + H -0.093821 2.209720 -0.643619 + O 1.517569 -0.667424 -0.080674 + H 1.989645 -1.098799 0.612047 + H 0.668397 -1.091798 -0.139744 + O -1.350388 -0.964879 -0.092208 + H -1.908991 -1.211298 0.626207 + H -1.263787 -0.018107 -0.055536 +end + + +basis + H library aug-cc-pvdz + O library aug-cc-pvtz +end +set dftguess t +scf +#uhf +#triplet +end +task scf +eof +driver + clear +end +set movecs:tanalyze 0d0 +task dft +eof +dft +xc hfexch +end +scf +print 'final vector analysis' "final vector analysis" +end +#task dft +#eof +set forces:fakezero t +task scf optimize +eof +task dft gradient +eof + +scf; print low; end +task scf optimize + + diff --git a/QA/tests/scf_dftguess/scf_dftguess.out b/QA/tests/scf_dftguess/scf_dftguess.out new file mode 100644 index 0000000000..47b4736217 --- /dev/null +++ b/QA/tests/scf_dftguess/scf_dftguess.out @@ -0,0 +1,1026 @@ +No protocol specified + argument 1 = /home/edo/park/nwchem-scfhacks/QA/tests/scf_dftguess/scf_dftguess.nw + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + 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 = lagrange + program = /home/edo/park/nwchem-scfhacks/bin/LINUX64/nwchem + date = Tue Feb 28 22:19:10 2023 + + compiled = Tue_Feb_28_19:08:02_2023 + source = /home/edo/park/nwchem-scfhacks + nwchem branch = 7.2.0 + nwchem revision = v7.2.0-beta1-333-gdc47eb411b + ga revision = 5.8.0 + use scalapack = T + input = /home/edo/park/nwchem-scfhacks/QA/tests/scf_dftguess/scf_dftguess.nw + prefix = h2o. + data base = ./h2o.db + status = startup + nproc = 3 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214400 doubles = 200.0 Mbytes + stack = 26214397 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + 3 Water molecules scf with DFT hfexch + ------------------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + C1 symmetry detected + + ------ + auto-z + ------ + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 3 + cluster 2: 4 5 6 + cluster 3: 7 8 9 + Connecting clusters 1 2 via atoms 2 4 r = 2.00 + Connecting clusters 1 3 via atoms 1 9 r = 2.00 + Connecting clusters 2 3 via atoms 6 7 r = 2.02 + autoz: regenerating connections with new bonds + 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 1.65703672 0.00926094 0.05148830 + 2 H 1.0000 1.04209083 -0.71634738 0.07661474 + 3 H 1.0000 2.18496508 -0.11719194 -0.71979416 + 4 O 8.0000 -0.81205195 -1.44656074 -0.05488067 + 5 H 1.0000 -1.26243070 -1.87624242 0.65316958 + 6 H 1.0000 -1.15495666 -0.56056462 -0.10073774 + 7 O 8.0000 -0.83375674 1.43671503 -0.06117043 + 8 H 1.0000 -1.00056549 2.01522527 0.66435042 + 9 H 1.0000 0.10107266 1.25979921 -0.05710044 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 83.5217415311 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.0000000000 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 9 1.99917 + 2 Stretch 1 2 0.95147 + 3 Stretch 1 3 0.94317 + 4 Stretch 2 4 1.99708 + 5 Stretch 4 5 0.94276 + 6 Stretch 4 6 0.95114 + 7 Stretch 6 7 2.02333 + 8 Stretch 7 8 0.94280 + 9 Stretch 7 9 0.95143 + 10 Bend 1 9 7 151.79638 + 11 Bend 1 2 4 151.30106 + 12 Bend 2 4 5 124.10594 + 13 Bend 2 4 6 89.84490 + 14 Bend 2 1 9 88.59305 + 15 Bend 2 1 3 106.32667 + 16 Bend 3 1 9 118.36552 + 17 Bend 4 6 7 149.46717 + 18 Bend 5 4 6 106.77013 + 19 Bend 6 7 8 126.34654 + 20 Bend 6 7 9 88.42467 + 21 Bend 8 7 9 106.53777 + 22 Torsion 1 9 7 6 -7.26751 + 23 Torsion 1 9 7 8 120.34445 + 24 Torsion 1 2 4 5 -117.61823 + 25 Torsion 1 2 4 6 -7.33649 + 26 Torsion 2 4 6 7 -3.12649 + 27 Torsion 2 1 9 7 3.70748 + 28 Torsion 3 1 9 7 111.54424 + 29 Torsion 3 1 2 4 -111.67755 + 30 Torsion 4 2 1 9 7.53252 + 31 Torsion 4 6 7 8 -102.38658 + 32 Torsion 4 6 7 9 7.08262 + 33 Torsion 5 4 6 7 122.66365 + + + XYZ format geometry + ------------------- + 9 + geometry + O 1.65703672 0.00926094 0.05148830 + H 1.04209083 -0.71634738 0.07661474 + H 2.18496508 -0.11719194 -0.71979416 + O -0.81205195 -1.44656074 -0.05488067 + H -1.26243070 -1.87624242 0.65316958 + H -1.15495666 -0.56056462 -0.10073774 + O -0.83375674 1.43671503 -0.06117043 + H -1.00056549 2.01522527 0.66435042 + H 0.10107266 1.25979921 -0.05710044 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.79802 | 0.95147 + 3 H | 1 O | 1.78234 | 0.94317 + 5 H | 4 O | 1.78156 | 0.94276 + 6 H | 4 O | 1.79740 | 0.95114 + 8 H | 7 O | 1.78164 | 0.94280 + 9 H | 7 O | 1.79794 | 0.95143 + ------------------------------------------------------------------------------ + number of included internuclear distances: 6 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 106.33 + 5 H | 4 O | 6 H | 106.77 + 8 H | 7 O | 9 H | 106.54 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + warning:::::::::::::: from_nwchemrc + NWCHEM_BASIS_LIBRARY set to: + but file does not exist ! + using compiled in library + Basis "ao basis" -> "" (cartesian) + ----- + 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 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.53300000E+04 0.000508 + 1 S 2.29900000E+03 0.003929 + 1 S 5.22400000E+02 0.020243 + 1 S 1.47300000E+02 0.079181 + 1 S 4.75500000E+01 0.230687 + 1 S 1.67600000E+01 0.433118 + 1 S 6.20700000E+00 0.350260 + 1 S 6.88200000E-01 -0.008154 + + 2 S 1.53300000E+04 -0.000115 + 2 S 2.29900000E+03 -0.000895 + 2 S 5.22400000E+02 -0.004636 + 2 S 1.47300000E+02 -0.018724 + 2 S 4.75500000E+01 -0.058463 + 2 S 1.67600000E+01 -0.136463 + 2 S 6.20700000E+00 -0.175740 + 2 S 6.88200000E-01 0.603418 + + 3 S 1.75200000E+00 1.000000 + + 4 S 2.38400000E-01 1.000000 + + 5 S 7.37600000E-02 1.000000 + + 6 P 3.44600000E+01 0.015928 + 6 P 7.74900000E+00 0.099740 + 6 P 2.28000000E+00 0.310492 + + 7 P 7.15600000E-01 1.000000 + + 8 P 2.14000000E-01 1.000000 + + 9 P 5.97400000E-02 1.000000 + + 10 D 2.31400000E+00 1.000000 + + 11 D 6.45000000E-01 1.000000 + + 12 D 2.14000000E-01 1.000000 + + 13 F 1.42800000E+00 1.000000 + + 14 F 5.00000000E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H aug-cc-pvdz 5 9 3s2p + O aug-cc-pvtz 14 55 5s4p3d2f + + + + NWChem DFT Module + ----------------- + + + 3 Water molecules scf with DFT hfexch + + + + Caching 1-el integrals + WARNING: movecs_in_org=atomic not equal to movecs_in=./h2o.movecs + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 26.18 26180512 + Stack Space remaining (MW): 26.21 26213092 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -228.1030104443 -3.12D+02 2.92D-03 9.16D-01 12.6 + d= 0,ls=0.0,diis 2 -228.1683081298 -6.53D-02 7.57D-04 2.82D-01 14.5 + d= 0,ls=0.0,diis 3 -228.1894336114 -2.11D-02 1.43D-04 3.89D-03 16.4 + d= 0,ls=0.0,diis 4 -228.1899547843 -5.21D-04 4.13D-05 1.58D-04 18.2 + d= 0,ls=0.0,diis 5 -228.1899904893 -3.57D-05 1.17D-05 7.65D-06 20.1 + Resetting Diis + d= 0,ls=0.0,diis 6 -228.1899927980 -2.31D-06 2.57D-06 4.97D-07 22.0 + d= 0,ls=0.0,diis 7 -228.1899929057 -1.08D-07 8.34D-07 1.11D-07 23.8 + d= 0,ls=0.0,diis 8 -228.1899929178 -1.21D-08 2.99D-07 4.08D-08 25.7 + d= 0,ls=0.0,diis 9 -228.1899929215 -3.79D-09 2.43D-07 2.71D-09 27.5 + d= 0,ls=0.0,diis 10 -228.1899929224 -8.72D-10 2.07D-08 1.59D-11 29.4 + d= 0,ls=0.0,diis 11 -228.1899929224 -9.66D-12 3.24D-09 7.84D-13 31.2 + + + Total DFT energy = -228.189992922429 + One electron energy = -480.943718640420 + Coulomb energy = 196.133039768455 + Exchange-Corr. energy = -26.901055581521 + Nuclear repulsion energy = 83.521741531058 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 29.9s + + + NWChem SCF Module + ----------------- + + + 3 Water molecules scf with DFT hfexch + + + + ao basis = "ao basis" + functions = 219 + atoms = 9 + closed shells = 15 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./h2o.movecs + output vectors = ./h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H aug-cc-pvdz 5 9 3s2p + O aug-cc-pvtz 14 55 5s4p3d2f + + + + Forming initial guess at 31.5s + + + Loading old vectors from job with title : + +3 Water molecules scf with DFT hfexch + + + Starting SCF solution at 31.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-12 + ---------------------------------------------- + + + Integral file = ./h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 75188 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 3.391D+06 #integrals = 2.716D+08 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 2 moved= 1267 time= 2.8 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -228.1899929224 5.10D-07 5.97D-08 38.6 + + + Final RHF results + ------------------ + + Total SCF energy = -228.189992922427 + One-electron energy = -480.943716099008 + Two-electron energy = 169.231981645524 + Nuclear repulsion energy = 83.521741531058 + + Time for solution = 10.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5600 + 2 -20.5583 + 3 -20.5578 + 4 -1.3687 + 5 -1.3541 + 6 -1.3526 + 7 -0.7467 + 8 -0.7222 + 9 -0.7209 + 10 -0.5999 + 11 -0.5954 + 12 -0.5693 + 13 -0.5208 + 14 -0.5085 + 15 -0.5046 + 16 0.0316 + 17 0.0487 + 18 0.0509 + 19 0.0715 + 20 0.0808 + 21 0.0917 + 22 0.1422 + 23 0.1609 + 24 0.1627 + 25 0.1893 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 4 Occ=2.000000D+00 E=-1.368675D+00 + MO Center= -3.4D-02, -1.3D-01, 1.0D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.311077 4 O s 2 0.285597 1 O s + 148 0.269690 7 O s + + Vector 5 Occ=2.000000D+00 E=-1.354092D+00 + MO Center= -3.7D-01, -5.9D-01, 2.5D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.400511 4 O s 2 -0.228194 1 O s + 148 -0.219267 7 O s 129 0.178593 5 H s + 138 0.166432 6 H s + + Vector 6 Occ=2.000000D+00 E=-1.352645D+00 + MO Center= 4.0D-01, 7.3D-01, -3.3D-03, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 -0.368793 7 O s 2 0.352772 1 O s + 202 -0.165052 8 H s 65 0.156428 3 H s + 211 -0.150383 9 H s + + Vector 7 Occ=2.000000D+00 E=-7.467368D-01 + MO Center= -1.4D-01, -9.0D-02, 2.7D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.225412 5 H s 202 0.205641 8 H s + 138 -0.198397 6 H s 65 0.188657 3 H s + 211 -0.175764 9 H s 56 -0.166757 2 H s + 83 -0.160368 4 O py 80 -0.156188 4 O py + + Vector 8 Occ=2.000000D+00 E=-7.221744D-01 + MO Center= 8.2D-01, -3.9D-01, -3.9D-02, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 -0.283743 3 H s 56 0.279898 2 H s + 138 -0.197070 6 H s 66 -0.194468 3 H s + 9 -0.186104 1 O px 57 0.185691 2 H s + 6 -0.179154 1 O px 129 0.157199 5 H s + + Vector 9 Occ=2.000000D+00 E=-7.208598D-01 + MO Center= -6.9D-01, 4.7D-01, 6.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 211 -0.282832 9 H s 202 0.261260 8 H s + 129 -0.207795 5 H s 155 -0.191435 7 O px + 138 0.186448 6 H s 152 -0.183110 7 O px + 203 0.159674 8 H s 83 0.153294 4 O py + + Vector 10 Occ=2.000000D+00 E=-5.999242D-01 + MO Center= 4.4D-01, -6.3D-01, -4.5D-04, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.225141 1 O s 77 -0.216752 4 O s + 82 -0.193398 4 O px 11 0.174168 1 O pz + 79 -0.173840 4 O px 10 0.171958 1 O py + 65 -0.172103 3 H s 8 0.158888 1 O pz + 7 0.154018 1 O py 138 0.151910 6 H s + + Vector 11 Occ=2.000000D+00 E=-5.954291D-01 + MO Center= -5.3D-01, 6.2D-01, -5.8D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 150 0.257696 7 O s 155 -0.186543 7 O px + 202 -0.181551 8 H s 157 -0.172534 7 O pz + 152 -0.167482 7 O px 154 -0.157967 7 O pz + 211 -0.156470 9 H s + + Vector 12 Occ=2.000000D+00 E=-5.693499D-01 + MO Center= 1.1D-01, 1.6D-02, -3.0D-02, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.191365 1 O s 150 0.175121 7 O s + 77 0.172032 4 O s 11 0.157545 1 O pz + 10 0.152077 1 O py + + Vector 13 Occ=2.000000D+00 E=-5.207764D-01 + MO Center= -3.1D-01, -1.5D-01, -1.2D-02, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 0.221830 4 O px 79 0.190490 4 O px + 156 -0.190000 7 O py 84 0.166968 4 O pz + 153 -0.160480 7 O py 85 0.154494 4 O px + + Vector 14 Occ=2.000000D+00 E=-5.085322D-01 + MO Center= 1.1D+00, -1.9D-01, 1.9D-02, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.261044 1 O px 6 0.224917 1 O px + 11 0.204930 1 O pz 12 0.187169 1 O px + 8 0.174323 1 O pz 10 -0.165752 1 O py + + Vector 15 Occ=2.000000D+00 E=-5.045579D-01 + MO Center= -7.7D-01, 3.4D-01, -5.2D-02, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 156 0.258890 7 O py 153 0.223072 7 O py + 157 -0.201951 7 O pz 159 0.200074 7 O py + 84 0.177932 4 O pz 154 -0.171874 7 O pz + 81 0.151741 4 O pz + + Vector 16 Occ=0.000000D+00 E= 3.162657D-02 + MO Center= -6.1D-01, -2.1D-02, 9.1D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 1.573078 8 H s 131 1.557273 5 H s + 67 1.210698 3 H s 151 -1.104810 7 O s + 5 -1.078306 1 O s 78 -1.048359 4 O s + 203 0.824792 8 H s 66 0.727470 3 H s + 213 -0.727770 9 H s 130 0.721697 5 H s + + Vector 17 Occ=0.000000D+00 E= 4.872657D-02 + MO Center= 2.0D+00, -2.2D-01, -8.2D-01, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 2.491222 3 H s 5 -1.643321 1 O s + 66 1.318606 3 H s 131 -1.213096 5 H s + 58 -0.997498 2 H s 204 -0.869588 8 H s + 140 0.639516 6 H s 130 -0.618275 5 H s + 78 0.589644 4 O s 15 -0.520346 1 O px + + Vector 18 Occ=0.000000D+00 E= 5.086184D-02 + MO Center= -1.4D+00, 4.1D-01, 1.2D+00, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 204 2.247753 8 H s 131 -1.918765 5 H s + 151 -1.645105 7 O s 78 1.588816 4 O s + 203 1.310384 8 H s 130 -1.185169 5 H s + 213 -0.600569 9 H s 77 0.519982 4 O s + 162 -0.503185 7 O py 163 -0.446830 7 O pz + + Vector 19 Occ=0.000000D+00 E= 7.148337D-02 + MO Center= -7.1D-01, -8.7D-01, 2.4D-02, r^2= 2.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 5.057651 2 H s 140 -5.016663 6 H s + 5 -1.909253 1 O s 67 -1.875506 3 H s + 78 1.568217 4 O s 139 -1.542413 6 H s + 57 1.201261 2 H s 204 1.168324 8 H s + 131 1.036439 5 H s 88 -0.738312 4 O px + + Vector 20 Occ=0.000000D+00 E= 8.078357D-02 + MO Center= 4.5D-01, 9.0D-01, -4.5D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 213 7.272144 9 H s 140 -4.017403 6 H s + 58 -3.039647 2 H s 131 2.821211 5 H s + 204 -2.731109 8 H s 151 -1.668077 7 O s + 212 1.538603 9 H s 78 1.082919 4 O s + 161 -0.950194 7 O px 16 -0.799895 1 O py + + Vector 21 Occ=0.000000D+00 E= 9.171058D-02 + MO Center= 3.9D-01, -2.1D-01, -3.6D-01, r^2= 2.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 4.500422 2 H s 67 -3.773852 3 H s + 213 3.475166 9 H s 131 -2.708314 5 H s + 204 -2.670749 8 H s 140 2.546532 6 H s + 78 -1.757482 4 O s 151 -1.641374 7 O s + 5 -1.502755 1 O s 57 1.260164 2 H s + + Vector 22 Occ=0.000000D+00 E= 1.422028D-01 + MO Center= 7.3D-02, -3.8D-01, 3.3D-01, r^2= 1.4D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 -3.333616 6 H s 78 3.104061 4 O s + 5 -2.753792 1 O s 130 -1.617091 5 H s + 140 1.574363 6 H s 57 1.531730 2 H s + 66 1.531209 3 H s 77 1.203306 4 O s + 89 1.162825 4 O py 203 -1.065675 8 H s + + Vector 23 Occ=0.000000D+00 E= 1.608980D-01 + MO Center= 9.3D-02, -7.3D-01, -3.9D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.874628 1 O s 78 4.597387 4 O s + 130 -3.802628 5 H s 57 -3.750665 2 H s + 66 -3.413202 3 H s 139 -1.790313 6 H s + 90 1.683351 4 O pz 17 -1.570531 1 O pz + 4 1.560480 1 O s 77 1.338779 4 O s + + Vector 24 Occ=0.000000D+00 E= 1.626521D-01 + MO Center= -4.6D-01, 1.1D+00, 1.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 5.967266 7 O s 212 -4.244705 9 H s + 203 -4.083124 8 H s 5 2.173436 1 O s + 163 1.994003 7 O pz 150 1.939221 7 O s + 66 -1.898333 3 H s 130 1.389191 5 H s + 78 -1.331231 4 O s 161 1.322605 7 O px + + Vector 25 Occ=0.000000D+00 E= 1.892699D-01 + MO Center= -7.9D-02, -3.8D-01, -1.7D-02, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 130 -2.176026 5 H s 78 2.105047 4 O s + 57 2.073701 2 H s 151 1.970934 7 O s + 203 -1.616662 8 H s 139 1.552029 6 H s + 131 -1.378254 5 H s 89 -1.344452 4 O py + 15 1.317860 1 O px 212 1.203537 9 H s + + Vector 26 Occ=0.000000D+00 E= 1.956586D-01 + MO Center= 1.5D+00, -5.2D-01, -2.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 3.815092 3 H s 67 2.856360 3 H s + 130 -2.622529 5 H s 5 -2.415819 1 O s + 15 -2.382502 1 O px 139 1.821926 6 H s + 131 -1.675385 5 H s 89 -1.663740 4 O py + 57 -1.524868 2 H s 17 1.341091 1 O pz + + Vector 27 Occ=0.000000D+00 E= 1.970578D-01 + MO Center= -1.3D+00, 9.5D-01, 6.1D-01, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 203 4.054539 8 H s 204 2.961877 8 H s + 130 -2.629040 5 H s 151 -2.411065 7 O s + 162 -2.300712 7 O py 78 2.204875 4 O s + 212 -2.053383 9 H s 131 -1.976538 5 H s + 161 1.578746 7 O px 89 -1.495623 4 O py + + Vector 28 Occ=0.000000D+00 E= 2.069122D-01 + MO Center= -8.4D-02, -7.8D-02, -6.6D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 2.646497 6 H s 212 2.292191 9 H s + 57 2.241395 2 H s 16 1.741823 1 O py + 88 1.696847 4 O px 161 -1.665356 7 O px + 78 -1.501122 4 O s 89 -1.325264 4 O py + 145 -1.290802 6 H py 151 -1.161256 7 O s + + Vector 29 Occ=0.000000D+00 E= 2.307823D-01 + MO Center= -3.0D-01, -7.7D-01, -2.5D-01, r^2= 1.5D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 140 -5.412677 6 H s 58 5.193652 2 H s + 139 -3.866829 6 H s 78 2.975395 4 O s + 88 -2.006532 4 O px 16 1.737438 1 O py + 57 1.695132 2 H s 213 -1.609499 9 H s + 89 1.455921 4 O py 204 1.376746 8 H s + + Vector 30 Occ=0.000000D+00 E= 2.385220D-01 + MO Center= 1.1D-01, 7.3D-01, -4.2D-02, r^2= 1.6D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 213 7.383604 9 H s 140 -4.425230 6 H s + 212 3.468482 9 H s 5 2.867642 1 O s + 57 -2.622750 2 H s 16 -2.442921 1 O py + 78 -2.258873 4 O s 161 -2.212287 7 O px + 204 -2.120443 8 H s 131 1.869531 5 H s + + Vector 31 Occ=0.000000D+00 E= 2.471081D-01 + MO Center= 1.9D-01, -2.5D-01, -2.1D-01, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 5.319519 2 H s 57 3.203779 2 H s + 67 -3.064115 3 H s 66 -2.593891 3 H s + 131 -2.401077 5 H s 151 -2.312792 7 O s + 17 -1.986387 1 O pz 140 1.878137 6 H s + 78 -1.805669 4 O s 212 1.767141 9 H s + + Vector 32 Occ=0.000000D+00 E= 2.557624D-01 + MO Center= 7.3D-01, 2.5D-01, 4.0D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 5.737644 1 O s 151 -3.298470 7 O s + 15 -3.167002 1 O px 57 -2.957443 2 H s + 213 -1.541636 9 H s 162 1.183121 7 O py + 78 -1.154977 4 O s 88 -1.147516 4 O px + 67 1.110380 3 H s 161 -1.103467 7 O px + + Vector 33 Occ=0.000000D+00 E= 2.670124D-01 + MO Center= -3.5D-01, -6.3D-02, -7.9D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 5.016388 4 O s 151 -4.561498 7 O s + 212 3.665386 9 H s 139 -3.056107 6 H s + 213 2.594675 9 H s 89 2.478138 4 O py + 162 2.162370 7 O py 204 -1.614374 8 H s + 161 -1.500130 7 O px 145 1.395178 6 H py + + Vector 34 Occ=0.000000D+00 E= 3.057316D-01 + MO Center= -8.0D-01, 1.6D-01, 4.1D-01, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 3.516638 7 O s 78 2.554838 4 O s + 203 -2.189954 8 H s 130 -2.100903 5 H s + 212 -1.784521 9 H s 213 -1.625462 9 H s + 140 -1.163590 6 H s 139 -1.097261 6 H s + 204 1.088784 8 H s 131 0.791602 5 H s + + Vector 35 Occ=0.000000D+00 E= 3.226513D-01 + MO Center= 1.1D+00, -1.9D-01, -3.9D-01, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 4.802632 1 O s 66 -3.254339 3 H s + 78 -2.487281 4 O s 57 -2.344642 2 H s + 212 1.533210 9 H s 151 -1.159063 7 O s + 4 1.079635 1 O s 58 -1.020192 2 H s + 139 0.984355 6 H s 217 -0.840468 9 H px + + Vector 36 Occ=0.000000D+00 E= 3.321422D-01 + MO Center= 8.8D-02, -5.6D-02, 1.6D-01, r^2= 9.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 3.480069 7 O s 78 -2.988930 4 O s + 203 -2.331109 8 H s 130 1.945207 5 H s + 212 -1.520704 9 H s 139 1.466859 6 H s + 72 -0.838304 3 H py 88 0.811178 4 O px + 150 0.783629 7 O s 5 -0.740381 1 O s + + Vector 37 Occ=0.000000D+00 E= 3.565544D-01 + MO Center= -7.1D-01, 3.9D-01, 3.0D-02, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 2.954827 7 O s 139 -2.226731 6 H s + 66 1.657720 3 H s 212 -1.651592 9 H s + 78 1.211037 4 O s 158 1.195509 7 O px + 145 0.947323 6 H py 161 0.941722 7 O px + 159 0.906271 7 O py 87 -0.815819 4 O pz + + Vector 38 Occ=0.000000D+00 E= 3.944037D-01 + MO Center= -3.3D-01, -7.9D-02, 1.3D-01, r^2= 8.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 212 2.840710 9 H s 57 -2.201979 2 H s + 213 2.104417 9 H s 130 1.537853 5 H s + 151 -1.284098 7 O s 5 1.239358 1 O s + 78 -1.230174 4 O s 16 -1.212212 1 O py + 163 1.211356 7 O pz 135 1.171226 5 H px + + Vector 39 Occ=0.000000D+00 E= 4.046940D-01 + MO Center= 1.2D-01, -3.7D-02, -1.4D-02, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 139 3.383252 6 H s 78 -2.436366 4 O s + 140 2.346584 6 H s 57 -2.005708 2 H s + 58 -1.855759 2 H s 5 1.825492 1 O s + 4 1.392237 1 O s 203 1.264558 8 H s + 212 -1.243337 9 H s 73 -1.127213 3 H pz + + Vector 40 Occ=0.000000D+00 E= 4.223041D-01 + MO Center= -1.1D-01, -6.8D-01, -4.0D-02, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 9.004432 4 O s 130 -6.938691 5 H s + 139 -5.422252 6 H s 57 -4.211123 2 H s + 5 3.802658 1 O s 77 3.067084 4 O s + 66 -2.828937 3 H s 151 2.358100 7 O s + 4 2.274088 1 O s 203 -2.183312 8 H s + + Vector 41 Occ=0.000000D+00 E= 4.308966D-01 + MO Center= 8.5D-01, -6.5D-03, -3.2D-02, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 8.327589 1 O s 66 -5.866831 3 H s + 212 -4.089082 9 H s 57 -3.979347 2 H s + 151 3.464534 7 O s 203 -2.899716 8 H s + 78 -2.724531 4 O s 4 2.238771 1 O s + 130 2.178104 5 H s 150 2.163769 7 O s + + Vector 42 Occ=0.000000D+00 E= 4.375423D-01 + MO Center= -6.6D-01, 9.9D-02, 4.3D-01, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 7.072399 7 O s 203 -6.265725 8 H s + 212 -4.126218 9 H s 130 3.430805 5 H s + 78 -2.933106 4 O s 150 2.397394 7 O s + 57 2.178027 2 H s 163 1.895582 7 O pz + 5 -1.608851 1 O s 160 1.509990 7 O pz + + Vector 43 Occ=0.000000D+00 E= 4.561659D-01 + MO Center= 5.6D-01, 1.4D-01, -1.4D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 7.053444 1 O s 66 -5.491084 3 H s + 151 -5.162705 7 O s 57 -4.462242 2 H s + 203 4.230571 8 H s 17 -2.148311 1 O pz + 4 2.112282 1 O s 160 -1.702766 7 O pz + 58 1.687011 2 H s 150 -1.606091 7 O s + + Vector 44 Occ=0.000000D+00 E= 4.684593D-01 + MO Center= 1.7D-01, 2.7D-01, 8.0D-02, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 5.190608 4 O s 139 -4.095775 6 H s + 5 -3.399209 1 O s 212 3.209299 9 H s + 130 -3.184660 5 H s 66 2.439123 3 H s + 213 2.372141 9 H s 77 1.698485 4 O s + 158 -1.508703 7 O px 15 1.357688 1 O px + + Vector 45 Occ=0.000000D+00 E= 4.805042D-01 + MO Center= -5.6D-01, 1.1D+00, 4.0D-01, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 151 6.277624 7 O s 212 -5.482652 9 H s + 203 -3.314224 8 H s 162 -2.210959 7 O py + 139 -2.077320 6 H s 209 2.067238 8 H py + 5 2.018522 1 O s 150 1.826451 7 O s + 89 -1.570154 4 O py 160 1.551421 7 O pz + + Vector 46 Occ=0.000000D+00 E= 4.852983D-01 + MO Center= 1.1D-02, -8.9D-01, 1.8D-01, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 4.911413 2 H s 78 -4.655267 4 O s + 130 3.447908 5 H s 12 2.034454 1 O px + 139 2.006003 6 H s 58 1.866349 2 H s + 88 -1.874364 4 O px 151 1.788868 7 O s + 135 1.756639 5 H px 87 -1.676622 4 O pz + + Vector 47 Occ=0.000000D+00 E= 5.061698D-01 + MO Center= -4.3D-02, 2.3D-02, -1.5D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 6.448977 3 H s 139 6.069754 6 H s + 203 -5.619641 8 H s 130 -5.184951 5 H s + 57 -4.554583 2 H s 86 -2.617402 4 O py + 15 -2.370714 1 O px 212 2.374753 9 H s + 73 2.332311 3 H pz 162 2.003091 7 O py + + + center of mass + -------------- + x = 0.00311497 y = -0.00016223 z = -0.01791152 + + moments of inertia (a.u.) + ------------------ + 279.032702923001 0.000000000000 0.000000000000 + 0.000000000000 275.051313939757 -0.000000000000 + 0.000000000000 -0.000000000000 542.928404278519 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 7.88 1.94 1.00 0.22 0.38 -0.00 1.30 1.98 0.89 0.02 0.00 -0.05 -0.10 0.16 0.14 + 2 H 1 1.05 0.71 0.25 0.00 0.07 0.01 + 3 H 1 1.07 0.74 0.23 0.00 0.07 0.02 + 4 O 8 7.87 1.94 1.00 0.22 0.39 -0.01 1.30 1.99 0.89 0.02 0.00 -0.06 -0.10 0.16 0.14 + 5 H 1 1.09 0.74 0.25 0.00 0.07 0.03 + 6 H 1 1.04 0.71 0.25 0.00 0.07 0.01 + 7 O 8 7.86 1.94 1.00 0.22 0.38 -0.01 1.30 1.98 0.90 0.02 0.00 -0.06 -0.11 0.16 0.13 + 8 H 1 1.08 0.74 0.24 0.00 0.07 0.03 + 9 H 1 1.06 0.71 0.26 0.00 0.07 0.01 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 30.000000 + + 1 1 0 0 -0.076807 0.000000 0.000000 + 1 0 1 0 -0.007536 0.000000 0.000000 + 1 0 0 1 0.435918 0.000000 -0.000000 + + 2 2 0 0 -13.345864 0.000000 152.133852 + 2 1 1 0 0.207876 0.000000 0.220405 + 2 1 0 1 -4.921451 0.000000 -5.087105 + 2 0 2 0 -13.212564 0.000000 154.497896 + 2 0 1 1 0.214656 0.000000 0.225556 + 2 0 0 2 -13.705803 0.000000 5.287361 + + +------------------------------------------------------------ +EAF file 0: "./h2o.aoints.0" size=1087897600 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 3342 2 0 1265 1265 + data(b): 1.75e+09 1.05e+06 0.00e+00 6.63e+08 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + Parallel integral file used 6219 records with 0 large values + + + Task times cpu: 39.1s wall: 43.1s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +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 18 19 + current total bytes 0 0 + maximum total bytes 270616 30899272 + maximum total K-bytes 271 30900 + maximum total M-bytes 1 31 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + 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, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. 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: 39.2s wall: 43.4s