Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv. 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 14:00:28 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. Molecule: setting point group to c2v 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/6-31gS.kv. Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. CLSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 4 0 1 2 Maximum orthogonalization residual = 1.94039 Minimum orthogonalization residual = 0.335627 docc = [ 3 0 1 1 ] nbasis = 7 CLSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 31876 bytes integral cache = 7967676 bytes nuclear repulsion energy = 9.2914265473 565 integrals iter 1 energy = -74.6442059283 delta = 7.46913e-01 565 integrals iter 2 energy = -74.9411785471 delta = 2.32701e-01 565 integrals iter 3 energy = -74.9598835707 delta = 6.74768e-02 565 integrals iter 4 energy = -74.9608017389 delta = 1.82839e-02 565 integrals iter 5 energy = -74.9608457808 delta = 4.27179e-03 565 integrals iter 6 energy = -74.9608460189 delta = 2.87494e-04 565 integrals iter 7 energy = -74.9608460194 delta = 1.50392e-05 HOMO is 1 B1 = -0.391179 LUMO is 4 A1 = 0.614055 total scf energy = -74.9608460194 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.69613 Minimum orthogonalization residual = 0.0219193 The number of electrons in the projected density = 9.95801 docc = [ 3 0 1 1 ] nbasis = 19 Molecular formula H2O MPQC options: matrixkit = filename = input_hfh2oopt restart_file = input_hfh2oopt.ckpt restart = no checkpoint = no savestate = no do_energy = yes do_gradient = no optimize = yes write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 236328 bytes integral cache = 7760632 bytes nuclear repulsion energy = 9.2914265473 19108 integrals iter 1 energy = -75.8313984939 delta = 2.12979e-01 19108 integrals iter 2 energy = -75.9893342668 delta = 5.77199e-02 19108 integrals iter 3 energy = -76.0061172655 delta = 1.48537e-02 19108 integrals iter 4 energy = -76.0104307742 delta = 6.83190e-03 19108 integrals iter 5 energy = -76.0107349333 delta = 2.29768e-03 19108 integrals iter 6 energy = -76.0107461220 delta = 5.11193e-04 19108 integrals iter 7 energy = -76.0107462842 delta = 5.25319e-05 19108 integrals iter 8 energy = -76.0107462976 delta = 1.68043e-05 19108 integrals iter 9 energy = -76.0107462983 delta = 4.02927e-06 19108 integrals iter 10 energy = -76.0107462984 delta = 1.15008e-06 HOMO is 1 B1 = -0.498217 LUMO is 4 A1 = 0.213089 total scf energy = -76.0107462984 SCF::compute: gradient accuracy = 1.0000000e-04 Total Gradient: 1 O 0.0004691585 0.0000000000 0.0000000000 2 H -0.0002345793 -0.0000000000 -0.0002321292 3 H -0.0002345793 -0.0000000000 0.0002321292 Max Gradient : 0.0004691585 0.0001000000 no Max Displacement : 0.0005251506 0.0001000000 no Gradient*Displace: 0.0000005904 0.0001000000 yes taking step of size 0.001260 CLHF: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v symmetry_frame = [ [ -0.0000000000000000 0.0000000000000000 1.0000000000000000] [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000] [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]] unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0643878496 0.0000000000 0.0000000000] 2 H [ 0.5090030909 -0.0000000000 0.7542778978] 3 H [ 0.5090030909 -0.0000000000 -0.7542778978] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 4.1073160e-09 integral intermediate storage = 236328 bytes integral cache = 7760632 bytes nuclear repulsion energy = 9.2869773137 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.69512 Minimum orthogonalization residual = 0.0219359 19108 integrals iter 1 energy = -76.0107459308 delta = 2.09882e-01 19108 integrals iter 2 energy = -76.0107464003 delta = 1.07198e-04 19108 integrals iter 3 energy = -76.0107464321 delta = 2.51663e-05 19108 integrals iter 4 energy = -76.0107464399 delta = 1.00106e-05 19108 integrals iter 5 energy = -76.0107464408 delta = 3.50122e-06 19108 integrals iter 6 energy = -76.0107464409 delta = 1.79585e-06 19108 integrals iter 7 energy = -76.0107464409 delta = 1.59204e-07 19108 integrals iter 8 energy = -76.0107464409 delta = 3.21166e-08 HOMO is 1 B1 = -0.498191 LUMO is 4 A1 = 0.212989 total scf energy = -76.0107464409 SCF::compute: gradient accuracy = 4.1073160e-07 Total Gradient: 1 O -0.0001629227 0.0000000000 -0.0000000000 2 H 0.0000814614 -0.0000000000 0.0001757011 3 H 0.0000814614 -0.0000000000 -0.0001757011 Max Gradient : 0.0001757011 0.0001000000 no Max Displacement : 0.0003394746 0.0001000000 no Gradient*Displace: 0.0000001265 0.0001000000 yes taking step of size 0.000461 CLHF: changing atomic coordinates: Molecular formula: H2O molecule: ( symmetry = c2v symmetry_frame = [ [ -0.0000000000000000 0.0000000000000000 1.0000000000000000] [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000] [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]] unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0643722169 0.0000000000 0.0000000000] 2 H [ 0.5089952746 -0.0000000000 0.7540982555] 3 H [ 0.5089952746 -0.0000000000 -0.7540982555] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 2.2646775e-09 integral intermediate storage = 236328 bytes integral cache = 7760632 bytes nuclear repulsion energy = 9.2885437487 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.69553 Minimum orthogonalization residual = 0.0219301 19108 integrals iter 1 energy = -76.0107464455 delta = 2.09899e-01 19108 integrals iter 2 energy = -76.0107465038 delta = 3.11946e-05 19108 integrals iter 3 energy = -76.0107465066 delta = 7.31582e-06 19108 integrals iter 4 energy = -76.0107465073 delta = 2.77883e-06 19108 integrals iter 5 energy = -76.0107465073 delta = 7.57987e-07 19108 integrals iter 6 energy = -76.0107465073 delta = 3.28992e-07 19108 integrals iter 7 energy = -76.0107465073 delta = 3.76425e-08 19108 integrals iter 8 energy = -76.0107465073 delta = 9.08826e-09 HOMO is 1 B1 = -0.498207 LUMO is 4 A1 = 0.213021 total scf energy = -76.0107465073 SCF::compute: gradient accuracy = 2.2646775e-07 Total Gradient: 1 O 0.0000139976 0.0000000000 -0.0000000000 2 H -0.0000069988 -0.0000000000 0.0000101516 3 H -0.0000069988 -0.0000000000 -0.0000101516 Max Gradient : 0.0000139976 0.0001000000 yes Max Displacement : 0.0000501800 0.0001000000 yes Gradient*Displace: 0.0000000018 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -76.0107465073 Function Parameters: value_accuracy = 1.997497e-09 (2.264677e-09) (computed) gradient_accuracy = 1.997497e-07 (2.264677e-07) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) 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 = c2v symmetry_frame = [ [ -0.0000000000000000 0.0000000000000000 1.0000000000000000] [ 1.0000000000000000 0.0000000000000000 -0.0000000000000000] [ -0.0000000000000000 1.0000000000000000 -0.0000000000000000]] unit = "angstrom" { n atoms geometry }={ 1 O [ -0.0643722169 0.0000000000 0.0000000000] 2 H [ 0.5089952746 -0.0000000000 0.7540982555] 3 H [ 0.5089952746 -0.0000000000 -0.7540982555] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.94732 1 2 O-H STRE s2 0.94732 1 3 O-H Bends: BEND b1 105.50598 2 1 3 H-O-H SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 19 nshell = 8 nprim = 19 name = "6-31G*" Natural Population Analysis: n atom charge ne(S) ne(P) ne(D) 1 O -0.954781 3.748694 5.194840 0.011247 2 H 0.477391 0.522609 3 H 0.477391 0.522609 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0 ndocc = 5 docc = [ 3 0 1 1 ] CPU Wall mpqc: 0.89 0.92 NAO: 0.02 0.02 calc: 0.69 0.71 compute gradient: 0.32 0.33 nuc rep: 0.00 0.00 one electron gradient: 0.04 0.04 overlap gradient: 0.01 0.02 two electron gradient: 0.27 0.28 contribution: 0.06 0.07 start thread: 0.06 0.05 stop thread: 0.00 0.01 setup: 0.21 0.21 vector: 0.36 0.37 density: 0.00 0.01 evals: 0.03 0.02 extrap: 0.05 0.03 fock: 0.20 0.23 accum: 0.00 0.00 ao_gmat: 0.07 0.09 start thread: 0.07 0.08 stop thread: 0.00 0.01 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.03 0.06 sum: 0.00 0.00 symm: 0.10 0.07 input: 0.18 0.19 vector: 0.04 0.04 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.00 0.01 fock: 0.03 0.02 accum: 0.00 0.00 ao_gmat: 0.00 0.01 start thread: 0.00 0.00 stop thread: 0.00 0.00 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.02 0.01 sum: 0.00 0.00 symm: 0.00 0.01 End Time: Sat Apr 6 14:00:29 2002