1 2 MPQC: Massively Parallel Quantum Chemistry 3 Version 2.3.0-alpha 4 5 Machine: i686-pc-linux-gnu 6 User: cljanss@n98 7 Start Time: Sun Jan 9 18:47:29 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/6-311g.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): 3 0 0 0 0 3 0 0 67 Maximum orthogonalization residual = 3.90836 68 Minimum orthogonalization residual = 0.0317427 69 The number of electrons in the projected density = 1.99921 70 71 docc = [ 1 0 0 0 0 0 0 0 ] 72 nbasis = 6 73 74 Molecular formula H2 75 76 MPQC options: 77 matrixkit = <ReplSCMatrixKit> 78 filename = basis1_h2scf6311gd2h 79 restart_file = basis1_h2scf6311gd2h.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 = 5741 bytes 94 integral cache = 31993923 bytes 95 nuclear repulsion energy = 0.7151043905 96 97 123 integrals 98 iter 1 energy = -1.1254998464 delta = 1.12849e-01 99 123 integrals 100 iter 2 energy = -1.1278873177 delta = 1.10563e-02 101 123 integrals 102 iter 3 energy = -1.1279847181 delta = 2.96261e-03 103 123 integrals 104 iter 4 energy = -1.1279883502 delta = 8.10700e-04 105 123 integrals 106 iter 5 energy = -1.1279883503 delta = 2.27680e-06 107 108 HOMO is 1 Ag = -0.595933 109 LUMO is 1 B1u = 0.168813 110 111 total scf energy = -1.1279883503 112 113 SCF::compute: gradient accuracy = 1.0000000e-06 114 115 Total Gradient: 116 1 H 0.0000000000 0.0000000000 0.0061878758 117 2 H 0.0000000000 0.0000000000 -0.0061878758 118Value of the MolecularEnergy: -1.1279883503 119 120 121 Gradient of the MolecularEnergy: 122 1 0.0061878758 123 124 Function Parameters: 125 value_accuracy = 1.215621e-09 (1.000000e-08) (computed) 126 gradient_accuracy = 1.215621e-07 (1.000000e-06) (computed) 127 hessian_accuracy = 0.000000e+00 (1.000000e-04) 128 129 Molecular Coordinates: 130 IntMolecularCoor Parameters: 131 update_bmat = no 132 scale_bonds = 1.0000000000 133 scale_bends = 1.0000000000 134 scale_tors = 1.0000000000 135 scale_outs = 1.0000000000 136 symmetry_tolerance = 1.000000e-05 137 simple_tolerance = 1.000000e-03 138 coordinate_tolerance = 1.000000e-07 139 have_fixed_values = 0 140 max_update_steps = 100 141 max_update_disp = 0.500000 142 have_fixed_values = 0 143 144 Molecular formula: H2 145 molecule<Molecule>: ( 146 symmetry = d2h 147 unit = "angstrom" 148 { n atoms geometry }={ 149 1 H [ 0.0000000000 0.0000000000 0.3700000000] 150 2 H [ 0.0000000000 0.0000000000 -0.3700000000] 151 } 152 ) 153 Atomic Masses: 154 1.00783 1.00783 155 156 Bonds: 157 STRE s1 0.74000 1 2 H-H 158 159 SymmMolecularCoor Parameters: 160 change_coordinates = no 161 transform_hessian = yes 162 max_kappa2 = 10.000000 163 164 GaussianBasisSet: 165 nbasis = 6 166 nshell = 6 167 nprim = 10 168 name = "6-311G" 169 Natural Population Analysis: 170 n atom charge ne(S) 171 1 H -0.000000 1.000000 172 2 H -0.000000 1.000000 173 174 SCF Parameters: 175 maxiter = 40 176 density_reset_frequency = 10 177 level_shift = 0.000000 178 179 CLSCF Parameters: 180 charge = 0.0000000000 181 ndocc = 1 182 docc = [ 1 0 0 0 0 0 0 0 ] 183 184 The following keywords in "basis1_h2scf6311gd2h.in" were ignored: 185 mpqc:mole:guess_wavefunction:multiplicity 186 mpqc:mole:multiplicity 187 188 CPU Wall 189mpqc: 0.09 0.10 190 NAO: 0.00 0.01 191 calc: 0.02 0.02 192 compute gradient: 0.01 0.00 193 nuc rep: 0.00 0.00 194 one electron gradient: 0.01 0.00 195 overlap gradient: 0.00 0.00 196 two electron gradient: 0.00 0.00 197 contribution: 0.00 0.00 198 start thread: 0.00 0.00 199 stop thread: 0.00 0.00 200 setup: 0.00 0.00 201 vector: 0.01 0.02 202 density: 0.00 0.00 203 evals: 0.00 0.00 204 extrap: 0.00 0.00 205 fock: 0.01 0.01 206 accum: 0.00 0.00 207 ao_gmat: 0.00 0.00 208 start thread: 0.00 0.00 209 stop thread: 0.00 0.00 210 init pmax: 0.00 0.00 211 local data: 0.00 0.00 212 setup: 0.00 0.00 213 sum: 0.00 0.00 214 symm: 0.01 0.00 215 input: 0.07 0.07 216 vector: 0.00 0.01 217 density: 0.00 0.00 218 evals: 0.00 0.00 219 extrap: 0.00 0.00 220 fock: 0.00 0.00 221 accum: 0.00 0.00 222 ao_gmat: 0.00 0.00 223 start thread: 0.00 0.00 224 stop thread: 0.00 0.00 225 init pmax: 0.00 0.00 226 local data: 0.00 0.00 227 setup: 0.00 0.00 228 sum: 0.00 0.00 229 symm: 0.00 0.00 230 231 End Time: Sun Jan 9 18:47:29 2005 232 233