MPQC: Massively Parallel Quantum Chemistry Version 2.1.0-alpha-gcc3 Machine: i686-pc-linux-gnu User: cljanss@aros.ca.sandia.gov Start Time: Sat Apr 6 13:35:21 2002 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 2). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 2 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv. IntCoorGen: generated 3 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 3 coordinates found 2 variable coordinates found 0 constant coordinates Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 7 CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 30 Molecular formula H2O MPQC options: matrixkit = filename = h2ofrq_scf6311gssc1frq restart_file = h2ofrq_scf6311gssc1frq.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no optimize = no write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 31876 bytes integral cache = 31967676 bytes Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 7 Maximum orthogonalization residual = 1.9104 Minimum orthogonalization residual = 0.344888 nuclear repulsion energy = 9.1571164588 733 integrals iter 1 energy = -74.6468200575 delta = 7.47196e-01 733 integrals iter 2 energy = -74.9403205745 delta = 2.23216e-01 733 integrals iter 3 energy = -74.9595428818 delta = 6.69340e-02 733 integrals iter 4 energy = -74.9606520926 delta = 2.02576e-02 733 integrals iter 5 energy = -74.9607020706 delta = 4.09811e-03 733 integrals iter 6 energy = -74.9607024821 delta = 3.66040e-04 733 integrals iter 7 energy = -74.9607024827 delta = 1.47732e-05 HOMO is 5 A = -0.386942 LUMO is 6 A = 0.592900 total scf energy = -74.9607024827 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 The number of electrons in the projected density = 9.99139 nuclear repulsion energy = 9.1571164588 127194 integrals iter 1 energy = -75.7283928106 delta = 9.87360e-02 127292 integrals iter 2 energy = -76.0314750633 delta = 3.60005e-02 127291 integrals iter 3 energy = -76.0437203673 delta = 6.49018e-03 127292 integrals iter 4 energy = -76.0452918417 delta = 2.49056e-03 127291 integrals iter 5 energy = -76.0456219144 delta = 9.38963e-04 127291 integrals iter 6 energy = -76.0456765911 delta = 5.91379e-04 127292 integrals iter 7 energy = -76.0456769437 delta = 3.76481e-05 127292 integrals iter 8 energy = -76.0456769851 delta = 1.26111e-05 127291 integrals iter 9 energy = -76.0456769889 delta = 3.98043e-06 HOMO is 5 A = -0.497602 LUMO is 6 A = 0.150997 total scf energy = -76.0456769889 Value of the MolecularEnergy: -76.0456769889 The external rank is 6 Computing molecular hessian from 7 displacements: Starting at displacement: 0 Hessian options: displacement: 0.01 bohr gradient_accuracy: 1e-05 au eliminate_cubic_terms: yes only_totally_symmetric: no Beginning displacement 0: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1571164588 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 127284 integrals iter 1 energy = -76.0456771429 delta = 8.83363e-02 127292 integrals iter 2 energy = -76.0456769891 delta = 1.23427e-07 HOMO is 5 A = -0.497601 LUMO is 6 A = 0.150997 total scf energy = -76.0456769891 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O -0.0000000000 -0.0000000000 0.0142374752 2 H 0.0231236234 0.0000000000 -0.0071187376 3 H -0.0231236234 0.0000000000 -0.0071187376 Beginning displacement 1: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1192817707 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.45684 Minimum orthogonalization residual = 0.0191614 127284 integrals iter 1 energy = -76.0450966116 delta = 8.78958e-02 127292 integrals iter 2 energy = -76.0453023308 delta = 1.35966e-03 127291 integrals iter 3 energy = -76.0453065386 delta = 2.14675e-04 127292 integrals iter 4 energy = -76.0453068814 delta = 4.17041e-05 127291 integrals iter 5 energy = -76.0453069334 delta = 1.33567e-05 127291 integrals iter 6 energy = -76.0453069471 delta = 8.73722e-06 127292 integrals iter 7 energy = -76.0453069475 delta = 1.50091e-06 127292 integrals iter 8 energy = -76.0453069475 delta = 3.24149e-07 HOMO is 5 A = -0.497334 LUMO is 6 A = 0.150421 total scf energy = -76.0453069475 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0045867203 -0.0000000000 0.0188793278 2 H 0.0241218068 0.0000000000 -0.0078276145 3 H -0.0287085271 0.0000000000 -0.0110517133 Beginning displacement 2: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1456463235 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46927 Minimum orthogonalization residual = 0.0188613 127284 integrals iter 1 energy = -76.0455326407 delta = 8.85148e-02 127292 integrals iter 2 energy = -76.0457014576 delta = 8.29651e-04 127291 integrals iter 3 energy = -76.0457043003 delta = 1.19962e-04 127292 integrals iter 4 energy = -76.0457044255 delta = 2.25067e-05 127292 integrals iter 5 energy = -76.0457044422 delta = 6.03318e-06 127291 integrals iter 6 energy = -76.0457044459 delta = 3.41725e-06 127292 integrals iter 7 energy = -76.0457044462 delta = 1.04955e-06 127288 integrals iter 8 energy = -76.0457044462 delta = 1.62032e-07 HOMO is 5 A = -0.497763 LUMO is 6 A = 0.150683 total scf energy = -76.0457044462 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0008719458 0.0000000000 0.0173378993 2 H 0.0229816449 -0.0000000000 -0.0083592397 3 H -0.0238535907 -0.0000000000 -0.0089786595 Beginning displacement 3: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1353518961 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46147 Minimum orthogonalization residual = 0.0190285 127284 integrals iter 1 energy = -76.0450942083 delta = 8.84675e-02 127292 integrals iter 2 energy = -76.0454372097 delta = 1.26195e-03 127291 integrals iter 3 energy = -76.0454434189 delta = 1.98119e-04 127292 integrals iter 4 energy = -76.0454438439 delta = 3.56961e-05 127291 integrals iter 5 energy = -76.0454438908 delta = 9.50841e-06 127291 integrals iter 6 energy = -76.0454439034 delta = 6.07094e-06 127292 integrals iter 7 energy = -76.0454439045 delta = 2.10123e-06 127275 integrals iter 8 energy = -76.0454439045 delta = 2.89256e-07 HOMO is 5 A = -0.497473 LUMO is 6 A = 0.150640 total scf energy = -76.0454439045 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O -0.0084588722 0.0000000000 0.0170153915 2 H 0.0291437145 -0.0000000000 -0.0114860219 3 H -0.0206848424 -0.0000000000 -0.0055293696 Beginning displacement 4: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1953923585 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.47601 Minimum orthogonalization residual = 0.0186197 127284 integrals iter 1 energy = -76.0455425566 delta = 8.91711e-02 127292 integrals iter 2 energy = -76.0459455209 delta = 2.18674e-03 127290 integrals iter 3 energy = -76.0459540687 delta = 3.36712e-04 127292 integrals iter 4 energy = -76.0459547541 delta = 6.39702e-05 127291 integrals iter 5 energy = -76.0459548537 delta = 1.98263e-05 127291 integrals iter 6 energy = -76.0459548802 delta = 1.28559e-05 127292 integrals iter 7 energy = -76.0459548809 delta = 2.03415e-06 127291 integrals iter 8 energy = -76.0459548810 delta = 4.62493e-07 HOMO is 5 A = -0.497876 LUMO is 6 A = 0.151561 total scf energy = -76.0459548810 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O -0.0048452237 -0.0000000000 0.0094048279 2 H 0.0221168615 0.0000000000 -0.0064111191 3 H -0.0172716378 0.0000000000 -0.0029937088 Beginning displacement 5: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1683344701 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46352 Minimum orthogonalization residual = 0.0189296 127284 integrals iter 1 energy = -76.0454432850 delta = 8.81667e-02 127292 integrals iter 2 energy = -76.0456168718 delta = 8.35591e-04 127291 integrals iter 3 energy = -76.0456197658 delta = 1.21451e-04 127292 integrals iter 4 energy = -76.0456198940 delta = 2.30009e-05 127292 integrals iter 5 energy = -76.0456199127 delta = 6.38916e-06 127291 integrals iter 6 energy = -76.0456199165 delta = 3.48630e-06 127292 integrals iter 7 energy = -76.0456199168 delta = 1.07253e-06 127290 integrals iter 8 energy = -76.0456199168 delta = 1.71924e-07 HOMO is 5 A = -0.497436 LUMO is 6 A = 0.151304 total scf energy = -76.0456199168 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O -0.0008979946 0.0000000000 0.0111715918 2 H 0.0232735880 -0.0000000000 -0.0058990575 3 H -0.0223755933 0.0000000000 -0.0052725343 Beginning displacement 6: Molecule: setting point group to c1 Displacement is A in c1. Using point group c1 for displaced molecule. SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1794144756 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.47138 Minimum orthogonalization residual = 0.0187386 127284 integrals iter 1 energy = -76.0454324797 delta = 8.82598e-02 127292 integrals iter 2 energy = -76.0457827082 delta = 1.27710e-03 127291 integrals iter 3 energy = -76.0457889397 delta = 1.99131e-04 127292 integrals iter 4 energy = -76.0457893611 delta = 3.51660e-05 127291 integrals iter 5 energy = -76.0457894093 delta = 1.06018e-05 127290 integrals iter 6 energy = -76.0457894170 delta = 4.68621e-06 127292 integrals iter 7 energy = -76.0457894178 delta = 1.78403e-06 127254 integrals iter 8 energy = -76.0457894178 delta = 2.88049e-07 HOMO is 5 A = -0.497737 LUMO is 6 A = 0.151329 total scf energy = -76.0457894178 SCF::compute: gradient accuracy = 1.0000000e-05 Total Gradient: 1 O 0.0087434409 0.0000000000 0.0111845957 2 H 0.0167957382 0.0000000000 -0.0025137377 3 H -0.0255391790 -0.0000000000 -0.0086708580 The external rank is 6 Frequencies (cm-1; negative is imaginary): A 1 3982.27 2 3861.34 3 1753.35 THERMODYNAMIC ANALYSIS: Contributions to the nonelectronic enthalpy at 298.15 K: kJ/mol kcal/mol E0vib = 57.4025 13.7195 Evib(T) = 0.0044 0.0011 Erot(T) = 3.7185 0.8887 Etrans(T) = 3.7185 0.8887 PV(T) = 2.4790 0.5925 Total nonelectronic enthalpy: H_nonel(T) = 67.3229 16.0906 Contributions to the entropy at 298.15 K and 1.0 atm: J/(mol*K) cal/(mol*K) S_trans(T,P) = 144.8020 34.6085 S_rot(T) = 49.3405 11.7927 S_vib(T) = 0.0166 0.0040 S_el = 0.0000 0.0000 Total entropy: S_total(T,P) = 194.1591 46.4051 Various data used for thermodynamic analysis: Nonlinear molecule Principal moments of inertia (amu*angstrom^2): 0.54952, 1.23885, 1.78837 Point group: c1 Order of point group: 1 Rotational symmetry number: 1 Rotational temperatures (K): 44.1373, 19.5780, 13.5622 Electronic degeneracy: 1 Function Parameters: value_accuracy = 6.652263e-08 (1.000000e-07) gradient_accuracy = 6.652263e-06 (1.000000e-06) hessian_accuracy = 0.000000e+00 (1.000000e-04) (computed) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1 scale_bends = 1 scale_tors = 1 scale_outs = 1 symmetry_tolerance = 1.000000e-05 simple_tolerance = 1.000000e-03 coordinate_tolerance = 1.000000e-07 have_fixed_values = 0 max_update_steps = 100 max_update_disp = 0.500000 have_fixed_values = 0 Molecular formula: H2O molecule: ( symmetry = c1 unit = "angstrom" { n atoms geometry }={ 1 O [ 0.0000000000 0.0000000000 0.3693729440] 2 H [ 0.7839758990 0.0000000000 -0.1846864720] 3 H [ -0.7839758990 0.0000000000 -0.1846864720] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.96000 1 2 O-H STRE s2 0.96000 1 3 O-H Bends: BEND b1 109.50000 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 30 nshell = 13 nprim = 24 name = "6-311G**" SCF::compute: energy accuracy = 1.0000000e-07 integral intermediate storage = 260598 bytes integral cache = 31731962 bytes nuclear repulsion energy = 9.1571164588 Using symmetric orthogonalization. n(SO): 30 Maximum orthogonalization residual = 4.46641 Minimum orthogonalization residual = 0.0188915 127284 integrals iter 1 energy = -76.0453917226 delta = 8.80307e-02 127292 integrals iter 2 energy = -76.0456712671 delta = 1.27952e-03 127291 integrals iter 3 energy = -76.0456765006 delta = 2.03213e-04 127292 integrals iter 4 energy = -76.0456769233 delta = 3.77592e-05 127291 integrals iter 5 energy = -76.0456769754 delta = 1.16206e-05 127291 integrals iter 6 energy = -76.0456769884 delta = 6.94788e-06 127292 integrals iter 7 energy = -76.0456769891 delta = 1.82783e-06 127291 integrals iter 8 energy = -76.0456769891 delta = 3.12842e-07 HOMO is 5 A = -0.497601 LUMO is 6 A = 0.150997 total scf energy = -76.0456769891 Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) 1 O -0.905149 3.736351 5.161301 0.007496 2 H 0.452574 0.544600 0.002825 3 H 0.452574 0.544600 0.002825 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0 ndocc = 5 docc = [ 5 ] The following keywords in "h2ofrq_scf6311gssc1frq.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 4.19 4.57 NAO: 0.26 0.26 vector: 0.24 0.24 density: 0.00 0.00 evals: 0.01 0.01 extrap: 0.02 0.01 fock: 0.19 0.18 accum: 0.00 0.00 ao_gmat: 0.18 0.18 start thread: 0.16 0.15 stop thread: 0.01 0.02 init pmax: 0.00 0.00 local data: 0.01 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 calc: 0.27 0.30 vector: 0.27 0.30 density: 0.01 0.00 evals: 0.02 0.02 extrap: 0.01 0.02 fock: 0.17 0.20 accum: 0.00 0.00 ao_gmat: 0.16 0.19 start thread: 0.16 0.17 stop thread: 0.00 0.02 init pmax: 0.00 0.00 local data: 0.01 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 vector: 0.02 0.02 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.00 fock: 0.01 0.01 accum: 0.00 0.00 ao_gmat: 0.01 0.01 start thread: 0.01 0.00 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.00 0.00 sum: 0.00 0.00 symm: 0.00 0.00 hessian: 3.51 3.87 compute gradient: 1.99 2.24 nuc rep: 0.00 0.00 one electron gradient: 0.14 0.14 overlap gradient: 0.03 0.05 two electron gradient: 1.82 2.05 contribution: 1.07 1.32 start thread: 1.05 1.04 stop thread: 0.00 0.27 setup: 0.75 0.73 vector: 1.49 1.62 density: 0.04 0.02 evals: 0.08 0.09 extrap: 0.09 0.08 fock: 1.06 1.20 accum: 0.00 0.00 ao_gmat: 1.01 1.15 start thread: 1.00 1.01 stop thread: 0.00 0.13 init pmax: 0.01 0.00 local data: 0.01 0.01 setup: 0.01 0.00 sum: 0.00 0.00 symm: 0.02 0.02 input: 0.14 0.14 End Time: Sat Apr 6 13:35:26 2002