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 14:00:29 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_ksh2o restart_file = input_ksh2o.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 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56054 max nsh/cell = 8 integral intermediate storage = 236328 bytes integral cache = 7760632 bytes nuclear repulsion energy = 9.2914265473 Total integration points = 4049 Integrated electron density error = -0.000336357342 iter 1 energy = -75.3981819726 delta = 2.12979e-01 Total integration points = 11317 Integrated electron density error = -0.000016642076 iter 2 energy = -75.5157241384 delta = 9.24487e-02 Total integration points = 11317 Integrated electron density error = -0.000024082431 iter 3 energy = -75.5091968634 delta = 5.49769e-02 Total integration points = 11317 Integrated electron density error = -0.000021249196 iter 4 energy = -75.5840055306 delta = 2.69989e-02 Total integration points = 46071 Integrated electron density error = 0.000000349730 iter 5 energy = -75.5841179204 delta = 9.68543e-04 Total integration points = 46071 Integrated electron density error = 0.000000349681 iter 6 energy = -75.5841236451 delta = 2.35734e-04 Total integration points = 46071 Integrated electron density error = 0.000000349930 iter 7 energy = -75.5841237042 delta = 3.40731e-05 Total integration points = 46071 Integrated electron density error = 0.000000349927 iter 8 energy = -75.5841237073 delta = 6.21547e-06 HOMO is 1 B1 = -0.196975 LUMO is 4 A1 = 0.073994 total scf energy = -75.5841237073 SCF::compute: gradient accuracy = 1.0000000e-04 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56054 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = 0.000000351937 Total Gradient: 1 O 0.0380058220 -0.0000000001 -0.0000000003 2 H -0.0190029108 -0.0000000000 -0.0229262112 3 H -0.0190029112 0.0000000001 0.0229262116 Max Gradient : 0.0380058220 0.0001000000 no Max Displacement : 0.0580660100 0.0001000000 no Gradient*Displace: 0.0047054944 0.0001000000 no taking step of size 0.111702 CLKS: 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 [ -0.0830913961 0.0000000000 0.0000000000] 2 H [ 0.5183548641 -0.0000000000 0.7847272115] 3 H [ 0.5183548641 -0.0000000000 -0.7847272115] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 3.4055335e-07 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56051 max nsh/cell = 8 integral intermediate storage = 236328 bytes integral cache = 7760632 bytes nuclear repulsion energy = 8.9007480652 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.60165 Minimum orthogonalization residual = 0.0234672 Total integration points = 4049 Integrated electron density error = 0.000027542866 iter 1 energy = -75.5822335386 delta = 2.11809e-01 Total integration points = 11317 Integrated electron density error = -0.000001608861 iter 2 energy = -75.5843469747 delta = 1.44596e-02 Total integration points = 11317 Integrated electron density error = -0.000002322032 iter 3 energy = -75.5832550459 delta = 8.50600e-03 Total integration points = 11317 Integrated electron density error = -0.000001906351 iter 4 energy = -75.5855120061 delta = 4.77016e-03 Total integration points = 46071 Integrated electron density error = 0.000000323635 iter 5 energy = -75.5855143816 delta = 9.01984e-05 Total integration points = 46071 Integrated electron density error = 0.000000323674 iter 6 energy = -75.5855144651 delta = 3.36742e-05 Total integration points = 46071 Integrated electron density error = 0.000000323665 iter 7 energy = -75.5855144651 delta = 6.42521e-07 HOMO is 1 B1 = -0.193593 LUMO is 4 A1 = 0.061257 total scf energy = -75.5855144651 SCF::compute: gradient accuracy = 3.4055335e-05 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56051 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = 0.000000324113 Total Gradient: 1 O -0.0078378831 0.0000000000 0.0000000000 2 H 0.0039189415 0.0000000000 0.0102654851 3 H 0.0039189416 -0.0000000001 -0.0102654851 Max Gradient : 0.0102654851 0.0001000000 no Max Displacement : 0.0243787327 0.0001000000 no Gradient*Displace: 0.0005003886 0.0001000000 no taking step of size 0.031641 CLKS: 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 [ -0.0830972674 0.0000000000 0.0000000000] 2 H [ 0.5183577998 -0.0000000000 0.7718265408] 3 H [ 0.5183577998 -0.0000000000 -0.7718265408] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 1.3942994e-07 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56034 max nsh/cell = 8 integral intermediate storage = 236328 bytes integral cache = 7760632 bytes nuclear repulsion energy = 8.9956714060 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.62823 Minimum orthogonalization residual = 0.0230751 Total integration points = 4049 Integrated electron density error = -0.000075434847 iter 1 energy = -75.5855351102 delta = 2.14127e-01 Total integration points = 24639 Integrated electron density error = -0.000002263508 iter 2 energy = -75.5857546590 delta = 2.76941e-03 Total integration points = 24639 Integrated electron density error = -0.000002268078 iter 3 energy = -75.5857067343 delta = 1.76227e-03 Total integration points = 24639 Integrated electron density error = -0.000002265227 iter 4 energy = -75.5858087061 delta = 1.06679e-03 Total integration points = 46071 Integrated electron density error = 0.000000284333 iter 5 energy = -75.5858062046 delta = 5.35669e-05 Total integration points = 46071 Integrated electron density error = 0.000000284325 iter 6 energy = -75.5858062065 delta = 5.30103e-06 Total integration points = 46071 Integrated electron density error = 0.000000284327 iter 7 energy = -75.5858062065 delta = 1.45355e-07 HOMO is 1 B1 = -0.194720 LUMO is 4 A1 = 0.064238 total scf energy = -75.5858062065 SCF::compute: gradient accuracy = 1.3942994e-05 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56034 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = 0.000000283758 Total Gradient: 1 O 0.0002845205 0.0000000000 -0.0000000001 2 H -0.0001422602 -0.0000000000 0.0016200347 3 H -0.0001422602 -0.0000000000 -0.0016200346 Max Gradient : 0.0016200347 0.0001000000 no Max Displacement : 0.0068096250 0.0001000000 no Gradient*Displace: 0.0000233945 0.0001000000 yes taking step of size 0.009222 CLKS: 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 [ -0.0847474073 0.0000000000 0.0000000000] 2 H [ 0.5191828698 -0.0000000000 0.7682230421] 3 H [ 0.5191828698 -0.0000000000 -0.7682230421] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 2.6517164e-08 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.5604 max nsh/cell = 8 integral intermediate storage = 236328 bytes integral cache = 7760632 bytes nuclear repulsion energy = 9.0088975197 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.633 Minimum orthogonalization residual = 0.0230226 Total integration points = 4049 Integrated electron density error = -0.000092568625 iter 1 energy = -75.5857297286 delta = 2.13761e-01 Total integration points = 46071 Integrated electron density error = 0.000000259014 iter 2 energy = -75.5858184155 delta = 5.21906e-04 Total integration points = 46071 Integrated electron density error = 0.000000259078 iter 3 energy = -75.5858184622 delta = 1.49132e-04 Total integration points = 46071 Integrated electron density error = 0.000000259008 iter 4 energy = -75.5858192168 delta = 1.16785e-04 Total integration points = 46071 Integrated electron density error = 0.000000259189 iter 5 energy = -75.5858192911 delta = 3.11654e-05 Total integration points = 46071 Integrated electron density error = 0.000000259191 iter 6 energy = -75.5858192913 delta = 1.32398e-06 Total integration points = 46071 Integrated electron density error = 0.000000259191 iter 7 energy = -75.5858192913 delta = 7.47269e-08 HOMO is 1 B1 = -0.194989 LUMO is 4 A1 = 0.064536 total scf energy = -75.5858192913 SCF::compute: gradient accuracy = 2.6517164e-06 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.5604 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = 0.000000258739 Total Gradient: 1 O 0.0007309877 0.0000000000 -0.0000000000 2 H -0.0003654939 -0.0000000000 -0.0000474876 3 H -0.0003654939 0.0000000000 0.0000474876 Max Gradient : 0.0007309877 0.0001000000 no Max Displacement : 0.0014817111 0.0001000000 no Gradient*Displace: 0.0000015171 0.0001000000 yes taking step of size 0.002737 CLKS: 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 [ -0.0855314951 0.0000000000 0.0000000000] 2 H [ 0.5195749137 -0.0000000000 0.7676235274] 3 H [ 0.5195749137 -0.0000000000 -0.7676235274] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 5.8942651e-09 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56044 max nsh/cell = 8 integral intermediate storage = 236328 bytes integral cache = 7760632 bytes nuclear repulsion energy = 9.0068934222 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.63297 Minimum orthogonalization residual = 0.0230313 Total integration points = 4049 Integrated electron density error = -0.000093392379 iter 1 energy = -75.5857402277 delta = 2.13778e-01 Total integration points = 46071 Integrated electron density error = 0.000000250525 iter 2 energy = -75.5858200122 delta = 2.81373e-04 Total integration points = 46071 Integrated electron density error = 0.000000250478 iter 3 energy = -75.5858200704 delta = 8.50550e-05 Total integration points = 46071 Integrated electron density error = 0.000000250495 iter 4 energy = -75.5858201827 delta = 4.39644e-05 Total integration points = 46071 Integrated electron density error = 0.000000250520 iter 5 energy = -75.5858201899 delta = 9.70942e-06 Total integration points = 46071 Integrated electron density error = 0.000000250521 iter 6 energy = -75.5858201901 delta = 1.12408e-06 Total integration points = 46071 Integrated electron density error = 0.000000250523 iter 7 energy = -75.5858201901 delta = 1.41416e-07 Total integration points = 46071 Integrated electron density error = 0.000000250523 iter 8 energy = -75.5858201901 delta = 2.17779e-08 HOMO is 1 B1 = -0.195019 LUMO is 4 A1 = 0.064426 total scf energy = -75.5858201901 SCF::compute: gradient accuracy = 5.8942651e-07 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56044 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = 0.000000250330 Total Gradient: 1 O 0.0001952379 0.0000000000 -0.0000000000 2 H -0.0000976189 -0.0000000000 -0.0000679605 3 H -0.0000976189 0.0000000000 0.0000679605 Max Gradient : 0.0001952379 0.0001000000 no Max Displacement : 0.0003438315 0.0001000000 no Gradient*Displace: 0.0000000899 0.0001000000 yes taking step of size 0.000611 CLKS: 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 [ -0.0857134429 0.0000000000 0.0000000000] 2 H [ 0.5196658876 -0.0000000000 0.7675816845] 3 H [ 0.5196658876 -0.0000000000 -0.7675816845] } ) Atomic Masses: 15.99491 1.00783 1.00783 SCF::compute: energy accuracy = 1.6516184e-09 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56044 max nsh/cell = 8 integral intermediate storage = 236328 bytes integral cache = 7760632 bytes nuclear repulsion energy = 9.0057060176 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.63276 Minimum orthogonalization residual = 0.0230363 Total integration points = 4049 Integrated electron density error = -0.000092997198 iter 1 energy = -75.5857414908 delta = 2.13821e-01 Total integration points = 46071 Integrated electron density error = 0.000000248919 iter 2 energy = -75.5858201456 delta = 7.97378e-05 Total integration points = 46071 Integrated electron density error = 0.000000248907 iter 3 energy = -75.5858202285 delta = 2.77170e-05 Total integration points = 46071 Integrated electron density error = 0.000000248896 iter 4 energy = -75.5858202357 delta = 1.08287e-05 Total integration points = 46071 Integrated electron density error = 0.000000248885 iter 5 energy = -75.5858202359 delta = 3.07445e-06 Total integration points = 46071 Integrated electron density error = 0.000000248886 iter 6 energy = -75.5858202361 delta = 1.20706e-06 Total integration points = 46071 Integrated electron density error = 0.000000248887 iter 7 energy = -75.5858202361 delta = 1.03503e-07 Total integration points = 46071 Integrated electron density error = 0.000000248887 iter 8 energy = -75.5858202361 delta = 2.44059e-08 HOMO is 1 B1 = -0.195017 LUMO is 4 A1 = 0.064378 total scf energy = -75.5858202361 SCF::compute: gradient accuracy = 1.6516184e-07 Initializing ShellExtent nshell = 8 ncell = 29700 ave nsh/cell = 1.56044 max nsh/cell = 8 Total integration points = 46071 Integrated electron density error = 0.000000248854 Total Gradient: 1 O 0.0000053747 -0.0000000000 0.0000000000 2 H -0.0000026874 0.0000000000 -0.0000053186 3 H -0.0000026874 -0.0000000000 0.0000053186 Max Gradient : 0.0000053747 0.0001000000 yes Max Displacement : 0.0000132850 0.0001000000 yes Gradient*Displace: 0.0000000001 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -75.5858202361 Closed Shell Kohn-Sham (CLKS) Parameters: Function Parameters: value_accuracy = 2.292587e-10 (1.651618e-09) (computed) gradient_accuracy = 2.292587e-08 (1.651618e-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 [ -0.0857134429 0.0000000000 0.0000000000] 2 H [ 0.5196658876 -0.0000000000 0.7675816845] 3 H [ 0.5196658876 -0.0000000000 -0.7675816845] } ) Atomic Masses: 15.99491 1.00783 1.00783 Bonds: STRE s1 0.97758 1 2 O-H STRE s2 0.97758 1 3 O-H Bends: BEND b1 103.47545 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 -0.955555 3.774268 5.170954 0.010333 2 H 0.477777 0.522223 3 H 0.477777 0.522223 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0 ndocc = 5 docc = [ 3 0 1 1 ] Functional: Standard Density Functional: XALPHA Sum of Functionals: +1.0000000000000000 XalphaFunctional: alpha = 0.70000000 Integrator: RadialAngularIntegrator: Pruned fine grid employed CPU Wall mpqc: 20.71 23.20 NAO: 0.02 0.02 calc: 20.51 22.99 compute gradient: 7.76 8.93 nuc rep: 0.00 0.00 one electron gradient: 0.08 0.08 overlap gradient: 0.04 0.04 two electron gradient: 7.64 8.81 grad: 7.64 8.81 integrate: 6.34 7.48 two-body: 0.52 0.55 contribution: 0.10 0.14 start thread: 0.10 0.10 stop thread: 0.00 0.03 setup: 0.42 0.41 vector: 12.72 14.03 density: 0.02 0.02 evals: 0.02 0.04 extrap: 0.08 0.07 fock: 11.73 13.00 accum: 0.00 0.00 init pmax: 0.00 0.00 integrate: 11.13 12.37 local data: 0.00 0.01 setup: 0.15 0.11 start thread: 0.10 0.14 stop thread: 0.00 0.01 sum: 0.00 0.00 symm: 0.12 0.12 input: 0.18 0.19 vector: 0.03 0.04 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.01 fock: 0.01 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: 0.00 0.01 sum: 0.00 0.00 symm: 0.01 0.01 End Time: Sat Apr 6 14:00:52 2002