1 2 MPQC: Massively Parallel Quantum Chemistry 3 Version 2.3.0-alpha 4 5 Machine: i686-pc-linux-gnu 6 User: cljanss@n106 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 18 IntCoorGen: generated 1 coordinates. 19 Forming optimization coordinates: 20 SymmMolecularCoor::form_variable_coordinates() 21 expected 0 coordinates 22 found 1 variable coordinates 23 found 0 constant coordinates 24 Reading file /home/cljanss/src/SC/lib/basis/6-31g.kv. 25 Reading file /home/cljanss/src/SC/lib/basis/sto-3g.kv. 26 27 CLSCF::init: total charge = 0 28 29 Starting from core Hamiltonian guess 30 31 Using symmetric orthogonalization. 32 n(basis): 6 0 2 2 33 Maximum orthogonalization residual = 1.6345 34 Minimum orthogonalization residual = 0.420528 35 docc = [ 5 0 1 1 ] 36 nbasis = 10 37 38 CLSCF::init: total charge = 0 39 40 Projecting guess wavefunction into the present basis set 41 42 SCF::compute: energy accuracy = 1.0000000e-06 43 44 integral intermediate storage = 15938 bytes 45 integral cache = 31983182 bytes 46 nuclear repulsion energy = 4.1692752952 47 48 2662 integrals 49 iter 1 energy = -239.2358205773 delta = 7.21225e-01 50 2657 integrals 51 iter 2 energy = -239.4917286154 delta = 1.77776e-01 52 2662 integrals 53 iter 3 energy = -239.4957148813 delta = 2.36302e-02 54 2662 integrals 55 iter 4 energy = -239.4957563010 delta = 2.34027e-03 56 2653 integrals 57 iter 5 energy = -239.4957570653 delta = 2.54080e-04 58 2662 integrals 59 iter 6 energy = -239.4957568385 delta = 2.26459e-05 60 61 HOMO is 5 A1 = -0.133109 62 LUMO is 2 B1 = 0.366404 63 64 total scf energy = -239.4957568385 65 66 Projecting the guess density. 67 68 The number of electrons in the guess density = 14 69 Using symmetric orthogonalization. 70 n(basis): 9 0 3 3 71 Maximum orthogonalization residual = 2.91763 72 Minimum orthogonalization residual = 0.106487 73 The number of electrons in the projected density = 13.9464 74 75 docc = [ 5 0 1 1 ] 76 nbasis = 15 77 78 Molecular formula HAl 79 80 MPQC options: 81 matrixkit = <ReplSCMatrixKit> 82 filename = basis2_alhscf631gc2v 83 restart_file = basis2_alhscf631gc2v.ckpt 84 restart = no 85 checkpoint = no 86 savestate = no 87 do_energy = yes 88 do_gradient = yes 89 optimize = no 90 write_pdb = no 91 print_mole = yes 92 print_timings = yes 93 94 95 SCF::compute: energy accuracy = 1.0000000e-08 96 97 integral intermediate storage = 30301 bytes 98 integral cache = 31967779 bytes 99 nuclear repulsion energy = 4.1692752952 100 101 10355 integrals 102 iter 1 energy = -242.2650714045 delta = 4.91522e-01 103 10342 integrals 104 iter 2 energy = -242.4182754338 delta = 1.39605e-01 105 10364 integrals 106 iter 3 energy = -242.4260665514 delta = 3.65573e-02 107 10305 integrals 108 iter 4 energy = -242.4263621447 delta = 6.77121e-03 109 10365 integrals 110 iter 5 energy = -242.4263794918 delta = 1.71641e-03 111 10341 integrals 112 iter 6 energy = -242.4263799871 delta = 2.63947e-04 113 10365 integrals 114 iter 7 energy = -242.4263799292 delta = 5.28681e-05 115 10365 integrals 116 iter 8 energy = -242.4263799293 delta = 5.17513e-06 117 10252 integrals 118 iter 9 energy = -242.4263799290 delta = 5.50093e-07 119 10365 integrals 120 iter 10 energy = -242.4263799293 delta = 5.15196e-08 121 122 HOMO is 5 A1 = -0.283285 123 LUMO is 2 B1 = 0.028009 124 125 total scf energy = -242.4263799293 126 127 SCF::compute: gradient accuracy = 1.0000000e-06 128 129 Total Gradient: 130 1 Al 0.0000000000 0.0000000000 0.0076972608 131 2 H 0.0000000000 0.0000000000 -0.0076972608 132Value of the MolecularEnergy: -242.4263799293 133 134 135 Gradient of the MolecularEnergy: 136 1 -0.0076972608 137 138 Function Parameters: 139 value_accuracy = 2.922972e-09 (1.000000e-08) (computed) 140 gradient_accuracy = 2.922972e-07 (1.000000e-06) (computed) 141 hessian_accuracy = 0.000000e+00 (1.000000e-04) 142 143 Molecular Coordinates: 144 IntMolecularCoor Parameters: 145 update_bmat = no 146 scale_bonds = 1.0000000000 147 scale_bends = 1.0000000000 148 scale_tors = 1.0000000000 149 scale_outs = 1.0000000000 150 symmetry_tolerance = 1.000000e-05 151 simple_tolerance = 1.000000e-03 152 coordinate_tolerance = 1.000000e-07 153 have_fixed_values = 0 154 max_update_steps = 100 155 max_update_disp = 0.500000 156 have_fixed_values = 0 157 158 Molecular formula: HAl 159 molecule<Molecule>: ( 160 symmetry = c2v 161 unit = "angstrom" 162 { n atoms geometry }={ 163 1 Al [ 0.0000000000 0.0000000000 0.0000000000] 164 2 H [ 0.0000000000 0.0000000000 1.6500000000] 165 } 166 ) 167 Atomic Masses: 168 26.98154 1.00783 169 170 Bonds: 171 STRE s1 1.65000 1 2 Al-H 172 173 SymmMolecularCoor Parameters: 174 change_coordinates = no 175 transform_hessian = yes 176 max_kappa2 = 10.000000 177 178 GaussianBasisSet: 179 nbasis = 15 180 nshell = 6 181 nprim = 20 182 name = "6-31G" 183 Natural Population Analysis: 184 n atom charge ne(S) ne(P) 185 1 Al 0.628539 5.861249 6.510212 186 2 H -0.628539 1.628539 187 188 SCF Parameters: 189 maxiter = 40 190 density_reset_frequency = 10 191 level_shift = 0.000000 192 193 CLSCF Parameters: 194 charge = 0.0000000000 195 ndocc = 7 196 docc = [ 5 0 1 1 ] 197 198 The following keywords in "basis2_alhscf631gc2v.in" were ignored: 199 mpqc:mole:guess_wavefunction:multiplicity 200 mpqc:mole:multiplicity 201 202 CPU Wall 203mpqc: 0.30 0.32 204 NAO: 0.01 0.01 205 calc: 0.20 0.20 206 compute gradient: 0.07 0.07 207 nuc rep: 0.00 0.00 208 one electron gradient: 0.01 0.00 209 overlap gradient: 0.00 0.00 210 two electron gradient: 0.06 0.06 211 contribution: 0.02 0.02 212 start thread: 0.02 0.02 213 stop thread: 0.00 0.00 214 setup: 0.04 0.05 215 vector: 0.13 0.13 216 density: 0.00 0.00 217 evals: 0.00 0.00 218 extrap: 0.00 0.01 219 fock: 0.12 0.11 220 accum: 0.00 0.00 221 ao_gmat: 0.12 0.08 222 start thread: 0.12 0.08 223 stop thread: 0.00 0.00 224 init pmax: 0.00 0.00 225 local data: 0.00 0.00 226 setup: 0.00 0.01 227 sum: 0.00 0.00 228 symm: 0.00 0.01 229 input: 0.09 0.12 230 vector: 0.02 0.02 231 density: 0.00 0.00 232 evals: 0.00 0.00 233 extrap: 0.00 0.00 234 fock: 0.02 0.01 235 accum: 0.00 0.00 236 ao_gmat: 0.01 0.00 237 start thread: 0.01 0.00 238 stop thread: 0.00 0.00 239 init pmax: 0.00 0.00 240 local data: 0.00 0.00 241 setup: 0.01 0.00 242 sum: 0.00 0.00 243 symm: 0.00 0.00 244 245 End Time: Sun Jan 9 18:47:30 2005 246 247