1 2 MPQC: Massively Parallel Quantum Chemistry 3 Version 2.3.0-alpha 4 5 Machine: i686-pc-linux-gnu 6 User: cljanss@n103 7 Start Time: Sun Jan 9 18:47:02 2005 8 9 Using ProcMessageGrp for message passing (number of nodes = 1). 10 Using PthreadThreadGrp for threading (number of threads = 1). 11 Using ProcMemoryGrp for distributed shared memory. 12 Total number of processors = 1 13 14 Using IntegralV3 by default for molecular integrals evaluation 15 16 Reading file /home/cljanss/src/SC/lib/atominfo.kv. 17 WARNING: two unbound groups of atoms 18 consider using extra_bonds input 19 20 adding bond between 1 and 2 21 22 IntCoorGen: generated 1 coordinates. 23 Forming optimization coordinates: 24 SymmMolecularCoor::form_variable_coordinates() 25 expected 0 coordinates 26 found 1 variable coordinates 27 found 0 constant coordinates 28 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv. 29 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv. 30 31 CLSCF::init: total charge = 0 32 33 Starting from core Hamiltonian guess 34 35 Using symmetric orthogonalization. 36 n(basis): 1 0 0 0 0 1 0 0 37 Maximum orthogonalization residual = 1.65987 38 Minimum orthogonalization residual = 0.340127 39 docc = [ 1 0 0 0 0 0 0 0 ] 40 nbasis = 2 41 42 CLSCF::init: total charge = 0 43 44 Using symmetric orthogonalization. 45 n(basis): 1 0 0 0 0 1 0 0 46 Maximum orthogonalization residual = 1.65987 47 Minimum orthogonalization residual = 0.340127 48 Using guess wavefunction as starting vector 49 50 SCF::compute: energy accuracy = 1.0000000e-06 51 52 integral intermediate storage = 2107 bytes 53 integral cache = 31997845 bytes 54 nuclear repulsion energy = 0.7151043905 55 56 4 integrals 57 iter 1 energy = -1.1167593102 delta = 6.95656e-01 58 4 integrals 59 iter 2 energy = -1.1167593102 delta = 0.00000e+00 60 61 HOMO is 1 Ag = -0.578554 62 LUMO is 1 B1u = 0.671144 63 64 total scf energy = -1.1167593102 65 66 docc = [ 1 0 0 0 0 0 0 0 ] 67 nbasis = 2 68 69 Molecular formula H2 70 71 MPQC options: 72 matrixkit = <ReplSCMatrixKit> 73 filename = basis1_h2scfsto3gd2h 74 restart_file = basis1_h2scfsto3gd2h.ckpt 75 restart = no 76 checkpoint = no 77 savestate = no 78 do_energy = yes 79 do_gradient = yes 80 optimize = no 81 write_pdb = no 82 print_mole = yes 83 print_timings = yes 84 85 86 SCF::compute: energy accuracy = 1.0000000e-08 87 88 integral intermediate storage = 2107 bytes 89 integral cache = 31997845 bytes 90 nuclear repulsion energy = 0.7151043905 91 92 4 integrals 93 iter 1 energy = -1.1167593102 delta = 6.95656e-01 94 4 integrals 95 iter 2 energy = -1.1167593102 delta = 0.00000e+00 96 97 HOMO is 1 Ag = -0.578554 98 LUMO is 1 B1u = 0.671144 99 100 total scf energy = -1.1167593102 101 102 SCF::compute: gradient accuracy = 1.0000000e-06 103 104 Total Gradient: 105 1 H 0.0000000000 0.0000000000 0.0276795520 106 2 H 0.0000000000 0.0000000000 -0.0276795520 107Value of the MolecularEnergy: -1.1167593102 108 109 110 Gradient of the MolecularEnergy: 111 1 0.0276795520 112 113 Function Parameters: 114 value_accuracy = 0.000000e+00 (1.000000e-08) (computed) 115 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed) 116 hessian_accuracy = 0.000000e+00 (1.000000e-04) 117 118 Molecular Coordinates: 119 IntMolecularCoor Parameters: 120 update_bmat = no 121 scale_bonds = 1.0000000000 122 scale_bends = 1.0000000000 123 scale_tors = 1.0000000000 124 scale_outs = 1.0000000000 125 symmetry_tolerance = 1.000000e-05 126 simple_tolerance = 1.000000e-03 127 coordinate_tolerance = 1.000000e-07 128 have_fixed_values = 0 129 max_update_steps = 100 130 max_update_disp = 0.500000 131 have_fixed_values = 0 132 133 Molecular formula: H2 134 molecule<Molecule>: ( 135 symmetry = d2h 136 unit = "angstrom" 137 { n atoms geometry }={ 138 1 H [ 0.0000000000 0.0000000000 0.3700000000] 139 2 H [ 0.0000000000 0.0000000000 -0.3700000000] 140 } 141 ) 142 Atomic Masses: 143 1.00783 1.00783 144 145 Bonds: 146 STRE s1 0.74000 1 2 H-H 147 148 SymmMolecularCoor Parameters: 149 change_coordinates = no 150 transform_hessian = yes 151 max_kappa2 = 10.000000 152 153 GaussianBasisSet: 154 nbasis = 2 155 nshell = 2 156 nprim = 6 157 name = "STO-3G" 158 Natural Population Analysis: 159 n atom charge ne(S) 160 1 H 0.000000 1.000000 161 2 H 0.000000 1.000000 162 163 SCF Parameters: 164 maxiter = 40 165 density_reset_frequency = 10 166 level_shift = 0.000000 167 168 CLSCF Parameters: 169 charge = 0.0000000000 170 ndocc = 1 171 docc = [ 1 0 0 0 0 0 0 0 ] 172 173 The following keywords in "basis1_h2scfsto3gd2h.in" were ignored: 174 mpqc:mole:guess_wavefunction:multiplicity 175 mpqc:mole:multiplicity 176 177 CPU Wall 178mpqc: 0.08 0.08 179 NAO: 0.00 0.00 180 calc: 0.01 0.01 181 compute gradient: 0.01 0.00 182 nuc rep: 0.00 0.00 183 one electron gradient: 0.00 0.00 184 overlap gradient: 0.00 0.00 185 two electron gradient: 0.01 0.00 186 contribution: 0.00 0.00 187 start thread: 0.00 0.00 188 stop thread: 0.00 0.00 189 setup: 0.01 0.00 190 vector: 0.00 0.01 191 density: 0.00 0.00 192 evals: 0.00 0.00 193 extrap: 0.00 0.00 194 fock: 0.00 0.00 195 accum: 0.00 0.00 196 ao_gmat: 0.00 0.00 197 start thread: 0.00 0.00 198 stop thread: 0.00 0.00 199 init pmax: 0.00 0.00 200 local data: 0.00 0.00 201 setup: 0.00 0.00 202 sum: 0.00 0.00 203 symm: 0.00 0.00 204 input: 0.07 0.07 205 vector: 0.01 0.01 206 density: 0.00 0.00 207 evals: 0.00 0.00 208 extrap: 0.01 0.00 209 fock: 0.00 0.00 210 accum: 0.00 0.00 211 ao_gmat: 0.00 0.00 212 start thread: 0.00 0.00 213 stop thread: 0.00 0.00 214 init pmax: 0.00 0.00 215 local data: 0.00 0.00 216 setup: 0.00 0.00 217 sum: 0.00 0.00 218 symm: 0.00 0.00 219 220 End Time: Sun Jan 9 18:47:02 2005 221 222