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 14:01:02 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. HSOSSCF::init: total charge = 0 Starting from core Hamiltonian guess Using symmetric orthogonalization. n(SO): 4 0 1 2 Maximum orthogonalization residual = 1.94235 Minimum orthogonalization residual = 0.275215 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] HSOSSCF::init: total charge = 0 Projecting guess wavefunction into the present basis set SCF::compute: energy accuracy = 1.0000000e-06 nuclear repulsion energy = 6.0605491858 iter 1 energy = -38.1820699187 delta = 5.64824e-01 iter 2 energy = -38.4083575544 delta = 1.45984e-01 iter 3 energy = -38.4168336215 delta = 3.56591e-02 iter 4 energy = -38.4175716540 delta = 1.01929e-02 iter 5 energy = -38.4176486511 delta = 4.37691e-03 iter 6 energy = -38.4176552372 delta = 6.66000e-04 iter 7 energy = -38.4176560606 delta = 2.30956e-04 iter 8 energy = -38.4176560751 delta = 4.38489e-05 iter 9 energy = -38.4176560764 delta = 1.13693e-05 iter 10 energy = -38.4176560765 delta = 3.21030e-06 HOMO is 1 B1 = 0.003112 LUMO is 2 B2 = 0.704260 total scf energy = -38.4176560765 Projecting the guess density. The number of electrons in the guess density = 8 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.63968 Minimum orthogonalization residual = 0.0296946 The number of electrons in the projected density = 7.9909 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] Molecular formula CH2 MPQC options: matrixkit = filename = input_rhfch2opt restart_file = input_rhfch2opt.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 nuclear repulsion energy = 6.0605491858 iter 1 energy = -38.8355220823 delta = 1.79777e-01 iter 2 energy = -38.8951868245 delta = 2.71836e-02 iter 3 energy = -38.8993815408 delta = 5.61708e-03 iter 4 energy = -38.9001033746 delta = 2.78189e-03 iter 5 energy = -38.9002102224 delta = 1.29839e-03 iter 6 energy = -38.9002153055 delta = 3.34688e-04 iter 7 energy = -38.9002155880 delta = 9.47632e-05 iter 8 energy = -38.9002156092 delta = 2.69195e-05 iter 9 energy = -38.9002156113 delta = 7.44356e-06 iter 10 energy = -38.9002156117 delta = 2.94032e-06 iter 11 energy = -38.9002156117 delta = 1.00427e-06 HOMO is 1 B1 = -0.100853 LUMO is 4 A1 = 0.279000 total scf energy = -38.9002156117 SCF::compute: gradient accuracy = 1.0000000e-04 Total Gradient: 1 C 0.0000000000 -0.0000000000 -0.0720580006 2 H -0.0000000000 -0.0095603194 0.0360290003 3 H -0.0000000000 0.0095603194 0.0360290003 Max Gradient : 0.0720580006 0.0001000000 no Max Displacement : 0.1620066092 0.0001000000 no Gradient*Displace: 0.0196876449 0.0001000000 no taking step of size 0.265114 HSOSHF: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 -0.0143644998] 2 H [ -0.0000000000 0.9172454917 0.5530401825] 3 H [ -0.0000000000 -0.9172454917 0.5530401825] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 5.3968843e-07 nuclear repulsion energy = 6.1760682320 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.64492 Minimum orthogonalization residual = 0.031516 iter 1 energy = -38.9080202933 delta = 1.76886e-01 iter 2 energy = -38.9133276944 delta = 9.01131e-03 iter 3 energy = -38.9136366775 delta = 1.52789e-03 iter 4 energy = -38.9136756963 delta = 5.29801e-04 iter 5 energy = -38.9136798935 delta = 2.37305e-04 iter 6 energy = -38.9136801403 delta = 8.09872e-05 iter 7 energy = -38.9136801710 delta = 2.12493e-05 iter 8 energy = -38.9136801738 delta = 9.81396e-06 iter 9 energy = -38.9136801741 delta = 2.53524e-06 iter 10 energy = -38.9136801741 delta = 8.17308e-07 HOMO is 1 B1 = -0.098929 LUMO is 4 A1 = 0.280903 total scf energy = -38.9136801741 SCF::compute: gradient accuracy = 5.3968843e-05 Total Gradient: 1 C 0.0000000000 0.0000000000 -0.0263312302 2 H -0.0000000000 -0.0054731622 0.0131656151 3 H -0.0000000000 0.0054731622 0.0131656151 Max Gradient : 0.0263312302 0.0001000000 no Max Displacement : 0.1053906270 0.0001000000 no Gradient*Displace: 0.0049798854 0.0001000000 no taking step of size 0.172570 HSOSHF: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0414058223] 2 H [ -0.0000000000 0.9567555809 0.5251550215] 3 H [ -0.0000000000 -0.9567555809 0.5251550215] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 2.3313881e-07 nuclear repulsion energy = 6.1996311673 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.63302 Minimum orthogonalization residual = 0.0339208 iter 1 energy = -38.9139183213 delta = 1.76222e-01 iter 2 energy = -38.9163445085 delta = 4.84289e-03 iter 3 energy = -38.9164798748 delta = 1.18116e-03 iter 4 energy = -38.9164955692 delta = 3.83493e-04 iter 5 energy = -38.9164968313 delta = 1.48385e-04 iter 6 energy = -38.9164969497 delta = 7.05173e-05 iter 7 energy = -38.9164969694 delta = 1.57359e-05 iter 8 energy = -38.9164969706 delta = 7.35453e-06 iter 9 energy = -38.9164969708 delta = 2.20066e-06 iter 10 energy = -38.9164969708 delta = 4.58123e-07 iter 11 energy = -38.9164969708 delta = 2.80049e-07 HOMO is 1 B1 = -0.097938 LUMO is 4 A1 = 0.276716 total scf energy = -38.9164969708 SCF::compute: gradient accuracy = 2.3313881e-05 Total Gradient: 1 C 0.0000000000 0.0000000000 -0.0039579013 2 H -0.0000000000 -0.0009883195 0.0019789506 3 H -0.0000000000 0.0009883195 0.0019789506 Max Gradient : 0.0039579013 0.0001000000 no Max Displacement : 0.0194159967 0.0001000000 no Gradient*Displace: 0.0001416226 0.0001000000 no taking step of size 0.031644 HSOSHF: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0516803260] 2 H [ -0.0000000000 0.9638106007 0.5200177696] 3 H [ -0.0000000000 -0.9638106007 0.5200177696] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 3.8831096e-08 nuclear repulsion energy = 6.2005043053 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.63 Minimum orthogonalization residual = 0.0344012 iter 1 energy = -38.9164811442 delta = 1.75686e-01 iter 2 energy = -38.9165690339 delta = 8.63726e-04 iter 3 energy = -38.9165741136 delta = 2.43258e-04 iter 4 energy = -38.9165747133 delta = 8.21640e-05 iter 5 energy = -38.9165747531 delta = 2.95731e-05 iter 6 energy = -38.9165747597 delta = 1.73598e-05 iter 7 energy = -38.9165747606 delta = 2.39406e-06 iter 8 energy = -38.9165747606 delta = 8.23911e-07 iter 9 energy = -38.9165747607 delta = 3.27858e-07 iter 10 energy = -38.9165747607 delta = 9.92597e-08 HOMO is 1 B1 = -0.097766 LUMO is 4 A1 = 0.275487 total scf energy = -38.9165747607 SCF::compute: gradient accuracy = 3.8831096e-06 Total Gradient: 1 C 0.0000000000 -0.0000000000 -0.0004642508 2 H -0.0000000000 -0.0000439828 0.0002321254 3 H -0.0000000000 0.0000439828 0.0002321254 Max Gradient : 0.0004642508 0.0001000000 no Max Displacement : 0.0023233826 0.0001000000 no Gradient*Displace: 0.0000017348 0.0001000000 yes taking step of size 0.003699 HSOSHF: changing atomic coordinates: Molecular formula: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0529098072] 2 H [ -0.0000000000 0.9645133738 0.5194030290] 3 H [ -0.0000000000 -0.9645133738 0.5194030290] } ) Atomic Masses: 12.00000 1.00783 1.00783 SCF::compute: energy accuracy = 3.5742105e-09 nuclear repulsion energy = 6.2012563150 Using symmetric orthogonalization. n(SO): 10 1 3 5 Maximum orthogonalization residual = 4.62989 Minimum orthogonalization residual = 0.034447 iter 1 energy = -38.9165727929 delta = 1.75590e-01 iter 2 energy = -38.9165755574 delta = 1.11576e-04 iter 3 energy = -38.9165756317 delta = 2.94174e-05 iter 4 energy = -38.9165756413 delta = 1.00014e-05 iter 5 energy = -38.9165756421 delta = 3.89049e-06 iter 6 energy = -38.9165756422 delta = 2.11879e-06 iter 7 energy = -38.9165756422 delta = 3.62798e-07 iter 8 energy = -38.9165756422 delta = 1.57420e-07 iter 9 energy = -38.9165756422 delta = 5.03765e-08 iter 10 energy = -38.9165756422 delta = 1.56545e-08 iter 11 energy = -38.9165756422 delta = 4.11360e-09 HOMO is 1 B1 = -0.097745 LUMO is 4 A1 = 0.275372 total scf energy = -38.9165756422 SCF::compute: gradient accuracy = 3.5742105e-07 Total Gradient: 1 C 0.0000000000 0.0000000000 0.0000060431 2 H -0.0000000000 -0.0000191829 -0.0000030216 3 H -0.0000000000 0.0000191829 -0.0000030216 Max Gradient : 0.0000191829 0.0001000000 yes Max Displacement : 0.0000875632 0.0001000000 yes Gradient*Displace: 0.0000000030 0.0001000000 yes All convergence criteria have been met. The optimization has converged. Value of the MolecularEnergy: -38.9165756422 Function Parameters: value_accuracy = 1.703794e-09 (3.574211e-09) (computed) gradient_accuracy = 1.703794e-07 (3.574211e-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: CH2 molecule: ( symmetry = c2v unit = "angstrom" { n atoms geometry }={ 1 C [ 0.0000000000 0.0000000000 0.0529098072] 2 H [ -0.0000000000 0.9645133738 0.5194030290] 3 H [ -0.0000000000 -0.9645133738 0.5194030290] } ) Atomic Masses: 12.00000 1.00783 1.00783 Bonds: STRE s1 1.07140 1 2 C-H STRE s2 1.07140 1 3 C-H Bends: BEND b1 128.37793 2 1 3 H-C-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 C -0.219149 3.267183 2.946690 0.005275 2 H 0.109574 0.890426 3 H 0.109574 0.890426 SCF Parameters: maxiter = 100 density_reset_frequency = 10 level_shift = 0.250000 HSOSSCF Parameters: charge = 0 ndocc = 3 nsocc = 2 docc = [ 2 0 0 1 ] socc = [ 1 0 1 0 ] CPU Wall mpqc: 1.93 1.92 NAO: 0.02 0.02 calc: 1.68 1.67 compute gradient: 0.53 0.57 nuc rep: 0.00 0.00 one electron gradient: 0.06 0.08 overlap gradient: 0.04 0.03 two electron gradient: 0.43 0.46 vector: 1.11 1.07 density: 0.06 0.03 evals: 0.04 0.06 extrap: 0.08 0.10 fock: 0.77 0.75 start thread: 0.15 0.15 stop thread: 0.00 0.01 input: 0.23 0.23 vector: 0.09 0.09 density: 0.00 0.00 evals: 0.02 0.01 extrap: 0.00 0.01 fock: 0.06 0.06 start thread: 0.00 0.00 stop thread: 0.00 0.00 End Time: Sat Apr 6 14:01:03 2002