1 2 MPQC: Massively Parallel Quantum Chemistry 3 Version 2.1.0-alpha-gcc3 4 5 Machine: i686-pc-linux-gnu 6 User: cljanss@aros.ca.sandia.gov 7 Start Time: Sat Apr 6 14:06:49 2002 8 9 Using ProcMessageGrp for message passing (number of nodes = 1). 10 Using PthreadThreadGrp for threading (number of threads = 2). 11 Using ProcMemoryGrp for distributed shared memory. 12 Total number of processors = 2 13 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/atominfo.kv. 14 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311gSS.kv. 15 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. 16 17 OSSSCF::init: total charge = 0 18 19 Starting from core Hamiltonian guess 20 21 Using symmetric orthogonalization. 22 n(SO): 4 0 1 2 23 Maximum orthogonalization residual = 1.94235 24 Minimum orthogonalization residual = 0.275215 25 docc = [ 2 0 0 1 ] 26 socc = [ 1 0 1 0 ] 27 28 TCSCF::init: total charge = 0 29 30 Projecting guess wavefunction into the present basis set 31 32 SCF::compute: energy accuracy = 1.0000000e-06 33 34 nuclear repulsion energy = 6.0605491858 35 36 iter 1 energy = -38.0584204789 delta = 5.64824e-01 37 iter 2 energy = -38.2864078942 delta = 1.34045e-01 38 iter 3 energy = -38.3033096719 delta = 4.41802e-02 39 iter 4 energy = -38.3054052273 delta = 2.38301e-02 40 iter 5 energy = -38.3056263274 delta = 4.79339e-03 41 iter 6 energy = -38.3056568097 delta = 1.32520e-03 42 iter 7 energy = -38.3056579824 delta = 5.29435e-04 43 iter 8 energy = -38.3056580300 delta = 7.26322e-05 44 iter 9 energy = -38.3056580347 delta = 2.56425e-05 45 iter 10 energy = -38.3056580353 delta = 8.62734e-06 46 iter 11 energy = -38.3056580353 delta = 3.01700e-06 47 iter 12 energy = -38.3056580354 delta = 1.04039e-06 48 49 HOMO is 1 B1 = 0.009164 50 LUMO is 2 B2 = 0.707125 51 52 total scf energy = -38.3056580354 53 54 Projecting the guess density. 55 56 The number of electrons in the guess density = 8 57 Using symmetric orthogonalization. 58 n(SO): 14 2 5 9 59 Maximum orthogonalization residual = 4.53967 60 Minimum orthogonalization residual = 0.0225907 61 The number of electrons in the projected density = 7.99575 62 63 docc = [ 2 0 0 1 ] 64 socc = [ 1 0 1 0 ] 65 66 Molecular formula CH2 67 68 MPQC options: 69 matrixkit = <ReplSCMatrixKit> 70 filename = methods_tchf 71 restart_file = methods_tchf.ckpt 72 restart = yes 73 checkpoint = no 74 savestate = no 75 do_energy = yes 76 do_gradient = yes 77 optimize = no 78 write_pdb = no 79 print_mole = yes 80 print_timings = yes 81 82 SCF::compute: energy accuracy = 1.0000000e-08 83 84 nuclear repulsion energy = 6.0605491858 85 86 c1 = 0.9713976 c2 = -0.2374589 87 iter 1 energy = -38.8008019222 delta = 9.43113e-02 88 c1 = 0.9684479 c2 = -0.2492162 89 iter 2 energy = -38.8939617264 delta = 2.72469e-02 90 c1 = 0.9692361 c2 = -0.2461328 91 iter 3 energy = -38.9047539454 delta = 8.34143e-03 92 c1 = 0.9722365 c2 = -0.2340002 93 iter 4 energy = -38.9073464065 delta = 3.37465e-03 94 c1 = 0.9749404 c2 = -0.2224663 95 iter 5 energy = -38.9082105024 delta = 2.35499e-03 96 c1 = 0.9780212 c2 = -0.2085057 97 iter 6 energy = -38.9086583500 delta = 3.57669e-03 98 c1 = 0.9796322 c2 = -0.2008001 99 iter 7 energy = -38.9087325401 delta = 2.24701e-03 100 c1 = 0.9799707 c2 = -0.1991419 101 iter 8 energy = -38.9087536224 delta = 7.01807e-04 102 c1 = 0.9800118 c2 = -0.1989395 103 iter 9 energy = -38.9087645324 delta = 3.90797e-04 104 c1 = 0.9800802 c2 = -0.1986021 105 iter 10 energy = -38.9087661040 delta = 1.62230e-04 106 c1 = 0.9801240 c2 = -0.1983861 107 iter 11 energy = -38.9087664421 delta = 7.96860e-05 108 c1 = 0.9801539 c2 = -0.1982382 109 iter 12 energy = -38.9087665342 delta = 5.10270e-05 110 c1 = 0.9801682 c2 = -0.1981676 111 iter 13 energy = -38.9087665616 delta = 2.61496e-05 112 c1 = 0.9801764 c2 = -0.1981266 113 iter 14 energy = -38.9087665707 delta = 1.42706e-05 114 c1 = 0.9801811 c2 = -0.1981034 115 iter 15 energy = -38.9087665737 delta = 7.70557e-06 116 c1 = 0.9801837 c2 = -0.1980907 117 iter 16 energy = -38.9087665747 delta = 4.38179e-06 118 c1 = 0.9801850 c2 = -0.1980840 119 iter 17 energy = -38.9087665750 delta = 2.40044e-06 120 c1 = 0.9801857 c2 = -0.1980809 121 iter 18 energy = -38.9087665751 delta = 1.28276e-06 122 c1 = 0.9801860 c2 = -0.1980792 123 iter 19 energy = -38.9087665751 delta = 6.41461e-07 124 c1 = 0.9801862 c2 = -0.1980782 125 iter 20 energy = -38.9087665751 delta = 3.42612e-07 126 c1 = 0.9801863 c2 = -0.1980776 127 iter 21 energy = -38.9087665751 delta = 2.00399e-07 128 c1 = 0.9801864 c2 = -0.1980772 129 iter 22 energy = -38.9087665751 delta = 1.20766e-07 130 c1 = 0.9801865 c2 = -0.1980770 131 iter 23 energy = -38.9087665751 delta = 6.58901e-08 132 c1 = 0.9801865 c2 = -0.1980769 133 iter 24 energy = -38.9087665751 delta = 3.88376e-08 134 c1 = 0.9801865 c2 = -0.1980768 135 iter 25 energy = -38.9087665751 delta = 2.31885e-08 136 c1 = 0.9801865 c2 = -0.1980768 137 iter 26 energy = -38.9087665751 delta = 1.36313e-08 138 139 HOMO is 1 B1 = 0.191470 140 LUMO is 4 A1 = 0.164297 141 142 total scf energy = -38.9087665751 143 144 SCF::compute: gradient accuracy = 1.0000000e-06 145 146 Total Gradient: 147 1 C 0.0000000000 -0.0000000000 -0.0028924782 148 2 H -0.0000000000 0.0006732439 0.0014462391 149 3 H -0.0000000000 -0.0006732439 0.0014462391 150 151 Value of the MolecularEnergy: -38.9087665751 152 153 154 Gradient of the MolecularEnergy: 155 1 0.0000000000 156 2 -0.0000000000 157 3 -0.0028924782 158 4 -0.0000000000 159 5 0.0006732439 160 6 0.0014462391 161 7 -0.0000000000 162 8 -0.0006732439 163 9 0.0014462391 164 165 Function Parameters: 166 value_accuracy = 8.191379e-09 (1.000000e-08) (computed) 167 gradient_accuracy = 8.191379e-07 (1.000000e-06) (computed) 168 hessian_accuracy = 0.000000e+00 (1.000000e-04) 169 170 Molecule: 171 Molecular formula: CH2 172 molecule<Molecule>: ( 173 symmetry = c2v 174 unit = "angstrom" 175 { n atoms geometry }={ 176 1 C [ 0.0000000000 0.0000000000 -0.1000000000] 177 2 H [ -0.0000000000 0.8570000000 0.5960000000] 178 3 H [ -0.0000000000 -0.8570000000 0.5960000000] 179 } 180 ) 181 Atomic Masses: 182 12.00000 1.00783 1.00783 183 184 GaussianBasisSet: 185 nbasis = 30 186 nshell = 13 187 nprim = 24 188 name = "6-311G**" 189 SCF Parameters: 190 maxiter = 200 191 density_reset_frequency = 10 192 level_shift = 0.250000 193 194 TCSCF Parameters: 195 ndocc = 3 196 occa = 1.921531 197 occb = 0.078469 198 ci1 = 0.980187 199 ci2 = -0.198077 200 docc = [ 2 0 0 1 ] 201 socc = [ 1 0 1 0 ] 202 203 CPU Wall 204mpqc: 1.87 1.91 205 calc: 1.54 1.60 206 compute gradient: 0.28 0.29 207 nuc rep: 0.00 0.00 208 one electron gradient: 0.03 0.03 209 overlap gradient: 0.01 0.01 210 two electron gradient: 0.24 0.24 211 vector: 1.26 1.31 212 density: 0.03 0.03 213 evals: 0.03 0.05 214 extrap: 0.09 0.08 215 fock: 1.07 1.11 216 start thread: 0.26 0.26 217 stop thread: 0.00 0.03 218 input: 0.32 0.31 219 vector: 0.14 0.14 220 density: 0.00 0.01 221 evals: 0.01 0.01 222 extrap: 0.02 0.02 223 fock: 0.10 0.09 224 start thread: 0.00 0.00 225 stop thread: 0.00 0.00 226 227 End Time: Sat Apr 6 14:06:51 2002 228 229