1 2 MPQC: Massively Parallel Quantum Chemistry 3 Version 2.3.0-alpha 4 5 Machine: i686-pc-linux-gnu 6 User: cljanss@n99 7 Start Time: Sun Jan 9 18:46:48 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/4-31g.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 Projecting guess wavefunction into the present basis set 45 46 SCF::compute: energy accuracy = 1.0000000e-06 47 48 integral intermediate storage = 2107 bytes 49 integral cache = 31997845 bytes 50 nuclear repulsion energy = 0.7151043905 51 52 4 integrals 53 iter 1 energy = -1.1167593102 delta = 6.95656e-01 54 4 integrals 55 iter 2 energy = -1.1167593102 delta = 0.00000e+00 56 57 HOMO is 1 Ag = -0.578554 58 LUMO is 1 B1u = 0.671144 59 60 total scf energy = -1.1167593102 61 62 Projecting the guess density. 63 64 The number of electrons in the guess density = 2 65 Using symmetric orthogonalization. 66 n(basis): 2 0 0 0 0 2 0 0 67 Maximum orthogonalization residual = 2.83897 68 Minimum orthogonalization residual = 0.096229 69 The number of electrons in the projected density = 1.9994 70 71 docc = [ 1 0 0 0 0 0 0 0 ] 72 nbasis = 4 73 74 Molecular formula H2 75 76 MPQC options: 77 matrixkit = <ReplSCMatrixKit> 78 filename = basis1_h2scf431gd2h 79 restart_file = basis1_h2scf431gd2h.ckpt 80 restart = no 81 checkpoint = no 82 savestate = no 83 do_energy = yes 84 do_gradient = yes 85 optimize = no 86 write_pdb = no 87 print_mole = yes 88 print_timings = yes 89 90 91 SCF::compute: energy accuracy = 1.0000000e-08 92 93 integral intermediate storage = 3698 bytes 94 integral cache = 31996142 bytes 95 nuclear repulsion energy = 0.7151043905 96 97 31 integrals 98 iter 1 energy = -1.1233355588 delta = 2.09095e-01 99 31 integrals 100 iter 2 energy = -1.1266776561 delta = 2.60730e-02 101 31 integrals 102 iter 3 energy = -1.1267553166 delta = 4.55836e-03 103 31 integrals 104 iter 4 energy = -1.1267553169 delta = 9.85737e-06 105 106 HOMO is 1 Ag = -0.595817 107 LUMO is 1 B1u = 0.238473 108 109 total scf energy = -1.1267553169 110 111 SCF::compute: gradient accuracy = 1.0000000e-06 112 113 Total Gradient: 114 1 H 0.0000000000 0.0000000000 0.0075613231 115 2 H 0.0000000000 0.0000000000 -0.0075613231 116Value of the MolecularEnergy: -1.1267553169 117 118 119 Gradient of the MolecularEnergy: 120 1 0.0075613231 121 122 Function Parameters: 123 value_accuracy = 7.763276e-10 (1.000000e-08) (computed) 124 gradient_accuracy = 7.763276e-08 (1.000000e-06) (computed) 125 hessian_accuracy = 0.000000e+00 (1.000000e-04) 126 127 Molecular Coordinates: 128 IntMolecularCoor Parameters: 129 update_bmat = no 130 scale_bonds = 1.0000000000 131 scale_bends = 1.0000000000 132 scale_tors = 1.0000000000 133 scale_outs = 1.0000000000 134 symmetry_tolerance = 1.000000e-05 135 simple_tolerance = 1.000000e-03 136 coordinate_tolerance = 1.000000e-07 137 have_fixed_values = 0 138 max_update_steps = 100 139 max_update_disp = 0.500000 140 have_fixed_values = 0 141 142 Molecular formula: H2 143 molecule<Molecule>: ( 144 symmetry = d2h 145 unit = "angstrom" 146 { n atoms geometry }={ 147 1 H [ 0.0000000000 0.0000000000 0.3700000000] 148 2 H [ 0.0000000000 0.0000000000 -0.3700000000] 149 } 150 ) 151 Atomic Masses: 152 1.00783 1.00783 153 154 Bonds: 155 STRE s1 0.74000 1 2 H-H 156 157 SymmMolecularCoor Parameters: 158 change_coordinates = no 159 transform_hessian = yes 160 max_kappa2 = 10.000000 161 162 GaussianBasisSet: 163 nbasis = 4 164 nshell = 4 165 nprim = 8 166 name = "4-31G" 167 Natural Population Analysis: 168 n atom charge ne(S) 169 1 H 0.000000 1.000000 170 2 H 0.000000 1.000000 171 172 SCF Parameters: 173 maxiter = 40 174 density_reset_frequency = 10 175 level_shift = 0.000000 176 177 CLSCF Parameters: 178 charge = 0.0000000000 179 ndocc = 1 180 docc = [ 1 0 0 0 0 0 0 0 ] 181 182 The following keywords in "basis1_h2scf431gd2h.in" were ignored: 183 mpqc:mole:guess_wavefunction:multiplicity 184 mpqc:mole:multiplicity 185 186 CPU Wall 187mpqc: 0.08 0.08 188 NAO: 0.00 0.00 189 calc: 0.02 0.01 190 compute gradient: 0.00 0.00 191 nuc rep: 0.00 0.00 192 one electron gradient: 0.00 0.00 193 overlap gradient: 0.00 0.00 194 two electron gradient: 0.00 0.00 195 contribution: 0.00 0.00 196 start thread: 0.00 0.00 197 stop thread: 0.00 0.00 198 setup: 0.00 0.00 199 vector: 0.01 0.01 200 density: 0.00 0.00 201 evals: 0.00 0.00 202 extrap: 0.01 0.00 203 fock: 0.00 0.01 204 accum: 0.00 0.00 205 ao_gmat: 0.00 0.00 206 start thread: 0.00 0.00 207 stop thread: 0.00 0.00 208 init pmax: 0.00 0.00 209 local data: 0.00 0.00 210 setup: 0.00 0.00 211 sum: 0.00 0.00 212 symm: 0.00 0.00 213 input: 0.06 0.07 214 vector: 0.01 0.00 215 density: 0.00 0.00 216 evals: 0.00 0.00 217 extrap: 0.00 0.00 218 fock: 0.00 0.00 219 accum: 0.00 0.00 220 ao_gmat: 0.00 0.00 221 start thread: 0.00 0.00 222 stop thread: 0.00 0.00 223 init pmax: 0.00 0.00 224 local data: 0.00 0.00 225 setup: 0.00 0.00 226 sum: 0.00 0.00 227 symm: 0.00 0.00 228 229 End Time: Sun Jan 9 18:46:48 2005 230 231