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 14:13:24 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 15 IntCoorGen: generated 3 coordinates. 16 Forming optimization coordinates: 17 SymmMolecularCoor::form_variable_coordinates() 18 expected 3 coordinates 19 found 2 variable coordinates 20 found 0 constant coordinates 21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/6-311PPgSS.kv. 22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. 23 24 HSOSSCF::init: total charge = 0 25 26 Starting from core Hamiltonian guess 27 28 Using symmetric orthogonalization. 29 n(SO): 4 0 1 2 30 Maximum orthogonalization residual = 1.93747 31 Minimum orthogonalization residual = 0.278081 32 docc = [ 2 0 0 1 ] 33 socc = [ 1 0 1 0 ] 34 35 HSOSSCF::init: total charge = 0 36 37 Projecting guess wavefunction into the present basis set 38 39 SCF::compute: energy accuracy = 1.0000000e-06 40 41 nuclear repulsion energy = 6.0343091106 42 43 iter 1 energy = -38.1792911553 delta = 5.65162e-01 44 iter 2 energy = -38.4078199022 delta = 1.46736e-01 45 iter 3 energy = -38.4163894310 delta = 3.57511e-02 46 iter 4 energy = -38.4171436680 delta = 1.02895e-02 47 iter 5 energy = -38.4172227781 delta = 4.43592e-03 48 iter 6 energy = -38.4172297331 delta = 6.77638e-04 49 iter 7 energy = -38.4172305911 delta = 2.36563e-04 50 iter 8 energy = -38.4172306068 delta = 4.55043e-05 51 iter 9 energy = -38.4172306082 delta = 1.17598e-05 52 iter 10 energy = -38.4172306083 delta = 3.31045e-06 53 54 HOMO is 1 B1 = 0.003456 55 LUMO is 2 B2 = 0.699599 56 57 total scf energy = -38.4172306083 58 59 Projecting the guess density. 60 61 The number of electrons in the guess density = 8 62 Using Gram-Schmidt orthogonalization. 63 n(SO): 17 2 6 11 64 n(orthog SO): 15 2 6 9 65 WARNING: 4 basis functions discarded. 66 Maximum orthogonalization residual = 1 67 Minimum orthogonalization residual = 0.099075 68 The number of electrons in the projected density = 7.99508 69 70 docc = [ 2 0 0 1 ] 71 socc = [ 1 0 1 0 ] 72 73 Molecular formula CH2 74 75 MPQC options: 76 matrixkit = <ReplSCMatrixKit> 77 filename = orthog_ch2scf6311ppgssc2vt1gs 78 restart_file = orthog_ch2scf6311ppgssc2vt1gs.ckpt 79 restart = no 80 checkpoint = no 81 savestate = no 82 do_energy = yes 83 do_gradient = yes 84 optimize = no 85 write_pdb = no 86 print_mole = yes 87 print_timings = yes 88 89 SCF::compute: energy accuracy = 1.0000000e-08 90 91 nuclear repulsion energy = 6.0343091106 92 93 iter 1 energy = -38.8396852755 delta = 6.04486e-02 94 iter 2 energy = -38.9047809135 delta = 1.22524e-02 95 iter 3 energy = -38.9100036096 delta = 3.01342e-03 96 iter 4 energy = -38.9107000631 delta = 1.00368e-03 97 iter 5 energy = -38.9108513856 delta = 5.53078e-04 98 iter 6 energy = -38.9108635224 delta = 1.76285e-04 99 iter 7 energy = -38.9108640924 delta = 4.03978e-05 100 iter 8 energy = -38.9108641394 delta = 1.15517e-05 101 iter 9 energy = -38.9108641434 delta = 4.45898e-06 102 iter 10 energy = -38.9108641441 delta = 1.83746e-06 103 iter 11 energy = -38.9108641442 delta = 7.04321e-07 104 iter 12 energy = -38.9108641442 delta = 2.79947e-07 105 iter 13 energy = -38.9108641442 delta = 1.17988e-07 106 iter 14 energy = -38.9108641442 delta = 6.32883e-08 107 iter 15 energy = -38.9108641442 delta = 2.57268e-08 108 iter 16 energy = -38.9108641442 delta = 1.17685e-08 109 110 HOMO is 1 B1 = -0.108610 111 LUMO is 4 A1 = 0.097413 112 113 total scf energy = -38.9108641442 114 115 SCF::compute: gradient accuracy = 1.0000000e-06 116 117 Total Gradient: 118 1 C 0.0000000000 -0.0000000000 -0.0764382274 119 2 H -0.0000000000 -0.0073226513 0.0382191137 120 3 H -0.0000000000 0.0073226513 0.0382191137 121 122 Value of the MolecularEnergy: -38.9108641442 123 124 125 Gradient of the MolecularEnergy: 126 1 0.0580695105 127 2 -0.0496348470 128 129 Function Parameters: 130 value_accuracy = 5.553751e-09 (1.000000e-08) (computed) 131 gradient_accuracy = 5.553751e-07 (1.000000e-06) (computed) 132 hessian_accuracy = 0.000000e+00 (1.000000e-04) 133 134 Molecular Coordinates: 135 IntMolecularCoor Parameters: 136 update_bmat = no 137 scale_bonds = 1.0000000000 138 scale_bends = 1.0000000000 139 scale_tors = 1.0000000000 140 scale_outs = 1.0000000000 141 symmetry_tolerance = 1.000000e-05 142 simple_tolerance = 1.000000e-03 143 coordinate_tolerance = 1.000000e-07 144 have_fixed_values = 0 145 max_update_steps = 100 146 max_update_disp = 0.500000 147 have_fixed_values = 0 148 149 Molecular formula: CH2 150 molecule<Molecule>: ( 151 symmetry = c2v 152 unit = "angstrom" 153 { n atoms geometry }={ 154 1 C [ 0.0000000000 0.0000000000 -0.1000000000] 155 2 H [ -0.0000000000 0.8600000000 0.6000000000] 156 3 H [ -0.0000000000 -0.8600000000 0.6000000000] 157 } 158 ) 159 Atomic Masses: 160 12.00000 1.00783 1.00783 161 162 Bonds: 163 STRE s1 1.10887 1 2 C-H 164 STRE s2 1.10887 1 3 C-H 165 Bends: 166 BEND b1 101.71203 2 1 3 H-C-H 167 168 SymmMolecularCoor Parameters: 169 change_coordinates = no 170 transform_hessian = yes 171 max_kappa2 = 10.000000 172 173 GaussianBasisSet: 174 nbasis = 36 175 nshell = 16 176 nprim = 27 177 name = "6-311++G**" 178 Natural Population Analysis: 179 n atom charge ne(S) ne(P) ne(D) 180 1 C -0.158879 3.282159 2.870549 0.006171 181 2 H 0.079440 0.919511 0.001049 182 3 H 0.079440 0.919511 0.001049 183 184 SCF Parameters: 185 maxiter = 100 186 density_reset_frequency = 10 187 level_shift = 0.250000 188 189 HSOSSCF Parameters: 190 charge = 0.0000000000 191 ndocc = 3 192 nsocc = 2 193 docc = [ 2 0 0 1 ] 194 socc = [ 1 0 1 0 ] 195 196 CPU Wall 197mpqc: 1.43 1.45 198 NAO: 0.04 0.04 199 calc: 1.14 1.16 200 compute gradient: 0.31 0.36 201 nuc rep: 0.00 0.00 202 one electron gradient: 0.04 0.04 203 overlap gradient: 0.01 0.01 204 two electron gradient: 0.26 0.31 205 vector: 0.83 0.80 206 density: 0.02 0.01 207 evals: 0.04 0.02 208 extrap: 0.04 0.04 209 fock: 0.69 0.70 210 start thread: 0.34 0.32 211 stop thread: 0.00 0.01 212 input: 0.24 0.25 213 vector: 0.09 0.09 214 density: 0.00 0.00 215 evals: 0.02 0.01 216 extrap: 0.01 0.01 217 fock: 0.04 0.05 218 start thread: 0.00 0.00 219 stop thread: 0.00 0.00 220 221 End Time: Sat Apr 6 14:13:25 2002 222 223