MPQC: Massively Parallel Quantum Chemistry Version 2.3.0-debug Machine: i686-pc-linux-gnu User: cljanss@brio Start Time: Fri Jul 1 08:26:36 2005 Using ProcMessageGrp for message passing (number of nodes = 1). Using PthreadThreadGrp for threading (number of threads = 1). Using ProcMemoryGrp for distributed shared memory. Total number of processors = 1 Using IntegralV3 by default for molecular integrals evaluation Reading file /usr/local/mpqc/2.3.0-debug/share/atominfo.kv. Reading file /usr/local/mpqc/2.3.0-debug/share/basis/3-21gS.kv. Reading file /usr/local/mpqc/2.3.0-debug/share/basis/sto-3g.kv. CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 7 CLSCF::init: total charge = 0 docc = [ 5 ] nbasis = 13 Molecular formula Q4H2O MPQC options: matrixkit = filename = methods_qmmm1 restart_file = methods_qmmm1.ckpt restart = yes checkpoint = no savestate = no do_energy = yes do_gradient = yes optimize = no write_pdb = no print_mole = yes print_timings = yes SCF::compute: energy accuracy = 1.0000000e-08 nuclear repulsion energy = 10.8049215687 integral intermediate storage = 15596 bytes integral cache = 15982948 bytes Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 nuclear repulsion energy = 10.8049215687 integral intermediate storage = 15554 bytes integral cache = 15983998 bytes Starting from core Hamiltonian guess Using symmetric orthogonalization. n(basis): 7 Maximum orthogonalization residual = 1.94213 Minimum orthogonalization residual = 0.341928 733 integrals iter 1 energy = -74.6206362734 delta = 7.47637e-01 733 integrals iter 2 energy = -74.9220714834 delta = 2.28568e-01 733 integrals iter 3 energy = -74.9397073611 delta = 6.30994e-02 733 integrals iter 4 energy = -74.9404208093 delta = 1.56301e-02 733 integrals iter 5 energy = -74.9404490606 delta = 2.91483e-03 733 integrals iter 6 energy = -74.9404493654 delta = 2.98068e-04 733 integrals iter 7 energy = -74.9404493655 delta = 6.38648e-06 HOMO is 5 A = -0.532606 LUMO is 6 A = 0.470091 total scf energy = -74.9404493655 Projecting the guess density. The number of electrons in the guess density = 10 Using symmetric orthogonalization. n(basis): 13 Maximum orthogonalization residual = 3.19722 Minimum orthogonalization residual = 0.106926 The number of electrons in the projected density = 9.9536 5776 integrals iter 1 energy = -75.4601504449 delta = 3.14715e-01 5776 integrals iter 2 energy = -75.5400681024 delta = 4.32407e-02 5776 integrals iter 3 energy = -75.5486484872 delta = 1.35926e-02 5776 integrals iter 4 energy = -75.5499771725 delta = 4.26337e-03 5776 integrals iter 5 energy = -75.5501133208 delta = 2.21921e-03 5776 integrals iter 6 energy = -75.5501140959 delta = 1.71511e-04 5776 integrals iter 7 energy = -75.5501141222 delta = 3.08898e-05 5776 integrals iter 8 energy = -75.5501141251 delta = 1.19079e-05 5776 integrals iter 9 energy = -75.5501141252 delta = 1.87714e-06 5776 integrals iter 10 energy = -75.5501141252 delta = 5.29585e-07 5776 integrals iter 11 energy = -75.5501141252 delta = 2.14644e-08 HOMO is 5 A = -0.616444 LUMO is 6 A = 0.133460 total scf energy = -75.5501141252 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 Q -0.0000000000 -0.0000000000 -0.1282986695 2 Q -0.0000000000 0.0000000000 0.0066086645 3 Q -0.0027957319 -0.0000000000 -0.0019245944 4 Q 0.0027957319 -0.0000000000 -0.0019245944 5 O 0.0000000000 0.0000000000 0.1471443088 6 H -0.0221914373 0.0000000000 -0.0108025575 7 H 0.0221914373 -0.0000000000 -0.0108025575 Value of the MolecularEnergy: -75.5501141252 Gradient of the MolecularEnergy: 1 -0.0000000000 2 -0.0000000000 3 -0.1282986695 4 -0.0000000000 5 0.0000000000 6 0.0066086645 7 -0.0027957319 8 -0.0000000000 9 -0.0019245944 10 0.0027957319 11 -0.0000000000 12 -0.0019245944 13 0.0000000000 14 0.0000000000 15 0.1471443088 16 -0.0221914373 17 0.0000000000 18 -0.0108025575 19 0.0221914373 20 -0.0000000000 21 -0.0108025575 Function Parameters: value_accuracy = 7.434933e-10 (1.000000e-08) (computed) gradient_accuracy = 7.434933e-08 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecule: Molecular formula: Q4H2O molecule: ( symmetry = c1 { n atoms charge geometry }={ 1 Q 0.100000000000000 [ 0.0000000000 0.0000000000 2.0000000000] 2 Q 0.100000000000000 [ 0.0000000000 0.0000000000 -2.0000000000] 3 Q 0.100000000000000 [ 4.0000000000 0.0000000000 0.0000000000] 4 Q 0.100000000000000 [ -4.0000000000 0.0000000000 0.0000000000] 5 O 8.000000000000000 [ 0.0000000000 0.0000000000 0.7450000000] 6 H 1.000000000000000 [ 1.4000000000 0.0000000000 -0.4000000000] 7 H 1.000000000000000 [ -1.4000000000 0.0000000000 -0.4000000000] } ) Atomic Masses: 0.00000 0.00000 0.00000 0.00000 15.99491 1.00783 1.00783 Electronic basis: GaussianBasisSet: nbasis = 13 nshell = 7 nprim = 12 name = "3-21G*" SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 5 docc = [ 5 ] CPU Wall mpqc: 0.21 0.21 calc: 0.13 0.13 compute gradient: 0.04 0.04 nuc rep: 0.00 0.00 one electron gradient: 0.01 0.01 overlap gradient: 0.00 0.00 two electron gradient: 0.03 0.03 contribution: 0.02 0.02 start thread: 0.02 0.02 stop thread: 0.00 0.00 setup: 0.01 0.01 vector: 0.09 0.09 density: 0.00 0.00 evals: 0.01 0.01 extrap: 0.01 0.01 fock: 0.04 0.04 accum: 0.00 0.00 ao_gmat: 0.03 0.03 start thread: 0.03 0.03 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 vector: 0.03 0.03 density: 0.00 0.00 evals: 0.00 0.00 extrap: 0.01 0.00 fock: 0.01 0.01 accum: 0.00 0.00 ao_gmat: 0.01 0.01 start thread: 0.01 0.01 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 input: 0.08 0.08 End Time: Fri Jul 1 08:26:36 2005