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 14:23:17 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 116 coordinates. Forming optimization coordinates: SymmMolecularCoor::form_variable_coordinates() expected 42 coordinates found 2 variable coordinates found 0 constant coordinates Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.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): 24 24 Maximum orthogonalization residual = 3.1974 Minimum orthogonalization residual = 0.16589 docc = [ 16 12 ] nbasis = 48 CLSCF::init: total charge = 0 Using symmetric orthogonalization. n(SO): 24 24 Maximum orthogonalization residual = 3.1974 Minimum orthogonalization residual = 0.16589 Using guess wavefunction as starting vector SCF::compute: energy accuracy = 1.0000000e-06 integral intermediate storage = 597256 bytes integral cache = 31383928 bytes nuclear repulsion energy = 370.7642087535 313056 integrals iter 1 energy = -302.6043980693 delta = 2.33632e-01 348194 integrals iter 2 energy = -303.7280142656 delta = 5.44412e-02 321760 integrals iter 3 energy = -303.7785910722 delta = 1.61252e-02 360260 integrals iter 4 energy = -303.7806018524 delta = 4.35433e-03 366056 integrals iter 5 energy = -303.7806137937 delta = 3.46266e-04 315346 integrals iter 6 energy = -303.7806159155 delta = 3.90340e-05 369862 integrals iter 7 energy = -303.7806141568 delta = 4.48912e-06 HOMO is 12 A" = -0.341422 LUMO is 17 A' = 0.482080 total scf energy = -303.7806141568 docc = [ 16 12 ] nbasis = 48 Molecular formula C8H8 MPQC options: matrixkit = filename = symm1_cubscfsto3gcs restart_file = symm1_cubscfsto3gcs.ckpt restart = no 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 integral intermediate storage = 597256 bytes integral cache = 31383928 bytes nuclear repulsion energy = 370.7642087535 314144 integrals iter 1 energy = -303.7848973616 delta = 2.42081e-01 362640 integrals iter 2 energy = -303.7804452139 delta = 1.10995e-03 341932 integrals iter 3 energy = -303.7805652012 delta = 4.91780e-04 329938 integrals iter 4 energy = -303.7805956110 delta = 2.13139e-04 366442 integrals iter 5 energy = -303.7806026703 delta = 1.08628e-04 335350 integrals iter 6 energy = -303.7806063856 delta = 5.16667e-05 352214 integrals iter 7 energy = -303.7806144430 delta = 2.47727e-04 371072 integrals iter 8 energy = -303.7806141568 delta = 6.03029e-07 338978 integrals iter 9 energy = -303.7806141557 delta = 3.00880e-07 371578 integrals iter 10 energy = -303.7806141568 delta = 4.42973e-08 HOMO is 12 A" = -0.341422 LUMO is 17 A' = 0.482080 total scf energy = -303.7806141568 SCF::compute: gradient accuracy = 1.0000000e-06 Total Gradient: 1 H 0.0008496419 0.0008496419 0.0008496419 2 H -0.0008496419 -0.0008496419 0.0008496419 3 H 0.0008496419 -0.0008496419 -0.0008496419 4 H -0.0008496419 0.0008496419 -0.0008496419 5 H -0.0008496419 -0.0008496419 -0.0008496419 6 H 0.0008496419 0.0008496419 -0.0008496419 7 H -0.0008496419 0.0008496419 0.0008496419 8 H 0.0008496419 -0.0008496419 0.0008496419 9 C -0.0079108576 -0.0079108576 -0.0079108576 10 C 0.0079108576 0.0079108576 -0.0079108576 11 C -0.0079108576 0.0079108576 0.0079108576 12 C 0.0079108576 -0.0079108576 0.0079108576 13 C 0.0079108576 0.0079108576 0.0079108576 14 C -0.0079108576 -0.0079108576 0.0079108576 15 C 0.0079108576 -0.0079108576 -0.0079108576 16 C -0.0079108576 0.0079108576 -0.0079108576 Value of the MolecularEnergy: -303.7806141568 Gradient of the MolecularEnergy: 1 0.0202396212 2 -0.0143531294 Function Parameters: value_accuracy = 1.468310e-09 (1.000000e-08) (computed) gradient_accuracy = 1.468310e-07 (1.000000e-06) (computed) hessian_accuracy = 0.000000e+00 (1.000000e-04) Molecular Coordinates: IntMolecularCoor Parameters: update_bmat = no scale_bonds = 1.0000000000 scale_bends = 1.0000000000 scale_tors = 1.0000000000 scale_outs = 1.0000000000 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: C8H8 molecule: ( symmetry = cs unit = "angstrom" { n atoms geometry }={ 1 H [ 1.4040000000 1.4040000000 1.4040000000] 2 H [ -1.4040000000 -1.4040000000 1.4040000000] 3 H [ 1.4040000000 -1.4040000000 -1.4040000000] 4 H [ -1.4040000000 1.4040000000 -1.4040000000] 5 H [ -1.4040000000 -1.4040000000 -1.4040000000] 6 H [ 1.4040000000 1.4040000000 -1.4040000000] 7 H [ -1.4040000000 1.4040000000 1.4040000000] 8 H [ 1.4040000000 -1.4040000000 1.4040000000] 9 C [ 0.7760000000 0.7760000000 0.7760000000] 10 C [ -0.7760000000 -0.7760000000 0.7760000000] 11 C [ 0.7760000000 -0.7760000000 -0.7760000000] 12 C [ -0.7760000000 0.7760000000 -0.7760000000] 13 C [ -0.7760000000 -0.7760000000 -0.7760000000] 14 C [ 0.7760000000 0.7760000000 -0.7760000000] 15 C [ -0.7760000000 0.7760000000 0.7760000000] 16 C [ 0.7760000000 -0.7760000000 0.7760000000] } ) Atomic Masses: 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 Bonds: STRE s1 1.08773 1 9 H-C STRE s2 1.08773 2 10 H-C STRE s3 1.08773 3 11 H-C STRE s4 1.08773 4 12 H-C STRE s5 1.08773 5 13 H-C STRE s6 1.55200 10 13 C-C STRE s7 1.55200 11 13 C-C STRE s8 1.55200 12 13 C-C STRE s9 1.08773 6 14 H-C STRE s10 1.55200 9 14 C-C STRE s11 1.55200 11 14 C-C STRE s12 1.55200 12 14 C-C STRE s13 1.08773 7 15 H-C STRE s14 1.55200 9 15 C-C STRE s15 1.55200 10 15 C-C STRE s16 1.55200 12 15 C-C STRE s17 1.08773 8 16 H-C STRE s18 1.55200 9 16 C-C STRE s19 1.55200 10 16 C-C STRE s20 1.55200 11 16 C-C Bends: BEND b1 125.26439 6 14 9 H-C-C BEND b2 125.26439 7 15 9 H-C-C BEND b3 125.26439 8 16 9 H-C-C BEND b4 125.26439 5 13 10 H-C-C BEND b5 125.26439 7 15 10 H-C-C BEND b6 90.00000 9 15 10 C-C-C BEND b7 125.26439 8 16 10 H-C-C BEND b8 90.00000 9 16 10 C-C-C BEND b9 125.26439 5 13 11 H-C-C BEND b10 90.00000 10 13 11 C-C-C BEND b11 125.26439 6 14 11 H-C-C BEND b12 90.00000 9 14 11 C-C-C BEND b13 125.26439 8 16 11 H-C-C BEND b14 90.00000 9 16 11 C-C-C BEND b15 90.00000 10 16 11 C-C-C BEND b16 125.26439 5 13 12 H-C-C BEND b17 90.00000 10 13 12 C-C-C BEND b18 90.00000 11 13 12 C-C-C BEND b19 125.26439 6 14 12 H-C-C BEND b20 90.00000 9 14 12 C-C-C BEND b21 90.00000 11 14 12 C-C-C BEND b22 125.26439 7 15 12 H-C-C BEND b23 90.00000 9 15 12 C-C-C BEND b24 90.00000 10 15 12 C-C-C BEND b25 125.26439 2 10 13 H-C-C BEND b26 125.26439 3 11 13 H-C-C BEND b27 125.26439 4 12 13 H-C-C BEND b28 125.26439 1 9 14 H-C-C BEND b29 125.26439 3 11 14 H-C-C BEND b30 90.00000 13 11 14 C-C-C BEND b31 125.26439 4 12 14 H-C-C BEND b32 90.00000 13 12 14 C-C-C BEND b33 125.26439 1 9 15 H-C-C BEND b34 90.00000 14 9 15 C-C-C BEND b35 125.26439 2 10 15 H-C-C BEND b36 90.00000 13 10 15 C-C-C BEND b37 125.26439 4 12 15 H-C-C BEND b38 90.00000 13 12 15 C-C-C BEND b39 90.00000 14 12 15 C-C-C BEND b40 125.26439 1 9 16 H-C-C BEND b41 90.00000 14 9 16 C-C-C BEND b42 90.00000 15 9 16 C-C-C BEND b43 125.26439 2 10 16 H-C-C BEND b44 90.00000 13 10 16 C-C-C BEND b45 90.00000 15 10 16 C-C-C BEND b46 125.26439 3 11 16 H-C-C BEND b47 90.00000 13 11 16 C-C-C BEND b48 90.00000 14 11 16 C-C-C Torsions: TORS t1 90.00000 15 10 13 11 C-C-C-C TORS t2 -0.00000 16 10 13 11 C-C-C-C TORS t3 -0.00000 15 10 13 12 C-C-C-C TORS t4 -90.00000 16 10 13 12 C-C-C-C TORS t5 -90.00000 14 11 13 10 C-C-C-C TORS t6 -0.00000 16 11 13 10 C-C-C-C TORS t7 -0.00000 14 11 13 12 C-C-C-C TORS t8 90.00000 16 11 13 12 C-C-C-C TORS t9 90.00000 14 12 13 10 C-C-C-C TORS t10 -0.00000 15 12 13 10 C-C-C-C TORS t11 -0.00000 14 12 13 11 C-C-C-C TORS t12 -90.00000 15 12 13 11 C-C-C-C TORS t13 -90.00000 15 9 14 11 C-C-C-C TORS t14 -0.00000 16 9 14 11 C-C-C-C TORS t15 -0.00000 15 9 14 12 C-C-C-C TORS t16 90.00000 16 9 14 12 C-C-C-C TORS t17 90.00000 13 11 14 9 C-C-C-C TORS t18 -0.00000 16 11 14 9 C-C-C-C TORS t19 -0.00000 13 11 14 12 C-C-C-C TORS t20 -90.00000 16 11 14 12 C-C-C-C TORS t21 -90.00000 13 12 14 9 C-C-C-C TORS t22 -0.00000 15 12 14 9 C-C-C-C TORS t23 -0.00000 13 12 14 11 C-C-C-C TORS t24 90.00000 15 12 14 11 C-C-C-C TORS t25 90.00000 14 9 15 10 C-C-C-C TORS t26 -0.00000 16 9 15 10 C-C-C-C TORS t27 -0.00000 14 9 15 12 C-C-C-C TORS t28 -90.00000 16 9 15 12 C-C-C-C TORS t29 -90.00000 13 10 15 9 C-C-C-C TORS t30 -0.00000 16 10 15 9 C-C-C-C TORS t31 -0.00000 13 10 15 12 C-C-C-C TORS t32 90.00000 16 10 15 12 C-C-C-C TORS t33 90.00000 13 12 15 9 C-C-C-C TORS t34 -0.00000 14 12 15 9 C-C-C-C TORS t35 -0.00000 13 12 15 10 C-C-C-C TORS t36 -90.00000 14 12 15 10 C-C-C-C TORS t37 -90.00000 14 9 16 10 C-C-C-C TORS t38 -0.00000 15 9 16 10 C-C-C-C TORS t39 -0.00000 14 9 16 11 C-C-C-C TORS t40 90.00000 15 9 16 11 C-C-C-C TORS t41 90.00000 13 10 16 9 C-C-C-C TORS t42 -0.00000 15 10 16 9 C-C-C-C TORS t43 -0.00000 13 10 16 11 C-C-C-C TORS t44 -90.00000 15 10 16 11 C-C-C-C TORS t45 -90.00000 13 11 16 9 C-C-C-C TORS t46 -0.00000 14 11 16 9 C-C-C-C TORS t47 -0.00000 13 11 16 10 C-C-C-C TORS t48 90.00000 14 11 16 10 C-C-C-C SymmMolecularCoor Parameters: change_coordinates = no transform_hessian = yes max_kappa2 = 10.000000 GaussianBasisSet: nbasis = 48 nshell = 24 nprim = 72 name = "STO-3G" Natural Population Analysis: n atom charge ne(S) ne(P) 1 H 0.024844 0.975156 2 H 0.024844 0.975156 3 H 0.024844 0.975156 4 H 0.024844 0.975156 5 H 0.024844 0.975156 6 H 0.024844 0.975156 7 H 0.024844 0.975156 8 H 0.024844 0.975156 9 C -0.024844 3.121042 2.903802 10 C -0.024844 3.121042 2.903802 11 C -0.024844 3.121042 2.903802 12 C -0.024844 3.121042 2.903802 13 C -0.024844 3.121042 2.903802 14 C -0.024844 3.121042 2.903802 15 C -0.024844 3.121042 2.903802 16 C -0.024844 3.121042 2.903802 SCF Parameters: maxiter = 40 density_reset_frequency = 10 level_shift = 0.000000 CLSCF Parameters: charge = 0.0000000000 ndocc = 28 docc = [ 16 12 ] The following keywords in "symm1_cubscfsto3gcs.in" were ignored: mpqc:mole:guess_wavefunction:multiplicity mpqc:mole:multiplicity CPU Wall mpqc: 13.13 13.27 NAO: 0.07 0.07 calc: 10.50 10.58 compute gradient: 8.08 8.07 nuc rep: 0.00 0.00 one electron gradient: 0.69 0.68 overlap gradient: 0.08 0.08 two electron gradient: 7.31 7.30 contribution: 6.54 6.53 start thread: 6.53 6.52 stop thread: 0.00 0.00 setup: 0.77 0.78 vector: 2.41 2.51 density: 0.00 0.01 evals: 0.01 0.02 extrap: 0.06 0.02 fock: 2.13 2.27 accum: 0.00 0.00 ao_gmat: 2.10 2.17 start thread: 2.09 2.10 stop thread: 0.00 0.06 init pmax: 0.00 0.00 local data: 0.00 0.01 setup: 0.01 0.03 sum: 0.00 0.00 symm: 0.02 0.05 input: 2.54 2.59 vector: 2.11 2.16 density: 0.01 0.00 evals: 0.01 0.01 extrap: 0.02 0.01 fock: 1.94 1.99 accum: 0.00 0.00 ao_gmat: 1.89 1.93 start thread: 1.89 1.89 stop thread: 0.00 0.03 init pmax: 0.00 0.00 local data: 0.00 0.00 setup: 0.02 0.02 sum: 0.00 0.00 symm: 0.02 0.04 End Time: Sat Apr 6 14:23:31 2002