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 14:22:19 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 116 coordinates. 16 Forming optimization coordinates: 17 SymmMolecularCoor::form_variable_coordinates() 18 expected 42 coordinates 19 found 2 variable coordinates 20 found 0 constant coordinates 21 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. 22 Reading file /usr/local/mpqc/2.1.0-alpha-gcc3/share/basis/sto-3g.kv. 23 24 CLSCF::init: total charge = 0 25 26 docc = [ 28 ] 27 nbasis = 48 28 29 CLSCF::init: total charge = 0 30 31 docc = [ 28 ] 32 nbasis = 48 33 34 Molecular formula C8H8 35 36 MPQC options: 37 matrixkit = <ReplSCMatrixKit> 38 filename = symm1_cubscfsto3gc1 39 restart_file = symm1_cubscfsto3gc1.ckpt 40 restart = no 41 checkpoint = no 42 savestate = no 43 do_energy = yes 44 do_gradient = yes 45 optimize = no 46 write_pdb = no 47 print_mole = yes 48 print_timings = yes 49 50 SCF::compute: energy accuracy = 1.0000000e-08 51 52 integral intermediate storage = 597256 bytes 53 integral cache = 31383928 bytes 54 Using symmetric orthogonalization. 55 n(SO): 48 56 Maximum orthogonalization residual = 3.1974 57 Minimum orthogonalization residual = 0.16589 58 Using symmetric orthogonalization. 59 n(SO): 48 60 Maximum orthogonalization residual = 3.1974 61 Minimum orthogonalization residual = 0.16589 62 Using guess wavefunction as starting vector 63 64 SCF::compute: energy accuracy = 1.0000000e-06 65 66 integral intermediate storage = 597256 bytes 67 integral cache = 31383928 bytes 68 Starting from core Hamiltonian guess 69 70 nuclear repulsion energy = 370.7642087535 71 72 618288 integrals 73 iter 1 energy = -302.6043980693 delta = 2.31071e-01 74 688554 integrals 75 iter 2 energy = -303.7280142656 delta = 5.43481e-02 76 636080 integrals 77 iter 3 energy = -303.7785928090 delta = 1.60707e-02 78 712546 integrals 79 iter 4 energy = -303.7806018365 delta = 4.32824e-03 80 723876 integrals 81 iter 5 energy = -303.7806137908 delta = 3.43333e-04 82 630186 integrals 83 iter 6 energy = -303.7806151180 delta = 3.90380e-05 84 731474 integrals 85 iter 7 energy = -303.7806141568 delta = 4.41945e-06 86 87 HOMO is 28 A = -0.341422 88 LUMO is 29 A = 0.482080 89 90 total scf energy = -303.7806141568 91 92 nuclear repulsion energy = 370.7642087535 93 94 620464 integrals 95 iter 1 energy = -303.7848973627 delta = 2.39768e-01 96 717300 integrals 97 iter 2 energy = -303.7804452137 delta = 1.08607e-03 98 676030 integrals 99 iter 3 energy = -303.7805651787 delta = 4.81054e-04 100 652046 integrals 101 iter 4 energy = -303.7805956232 delta = 2.08770e-04 102 724648 integrals 103 iter 5 energy = -303.7806026399 delta = 1.05837e-04 104 662866 integrals 105 iter 6 energy = -303.7806063527 delta = 5.04482e-05 106 696594 integrals 107 iter 7 energy = -303.7806144431 delta = 2.42967e-04 108 733878 integrals 109 iter 8 energy = -303.7806141568 delta = 5.88544e-07 110 670122 integrals 111 iter 9 energy = -303.7806141557 delta = 2.92769e-07 112 734982 integrals 113 iter 10 energy = -303.7806141568 delta = 4.25369e-08 114 115 HOMO is 28 A = -0.341422 116 LUMO is 29 A = 0.482080 117 118 total scf energy = -303.7806141568 119 120 SCF::compute: gradient accuracy = 1.0000000e-06 121 122 Total Gradient: 123 1 H 0.0008496419 0.0008496419 0.0008496419 124 2 H -0.0008496419 -0.0008496419 0.0008496419 125 3 H 0.0008496419 -0.0008496419 -0.0008496419 126 4 H -0.0008496419 0.0008496419 -0.0008496419 127 5 H -0.0008496419 -0.0008496419 -0.0008496419 128 6 H 0.0008496419 0.0008496419 -0.0008496419 129 7 H -0.0008496419 0.0008496419 0.0008496419 130 8 H 0.0008496419 -0.0008496419 0.0008496419 131 9 C -0.0079108576 -0.0079108576 -0.0079108576 132 10 C 0.0079108576 0.0079108576 -0.0079108576 133 11 C -0.0079108576 0.0079108576 0.0079108576 134 12 C 0.0079108576 -0.0079108576 0.0079108576 135 13 C 0.0079108576 0.0079108576 0.0079108576 136 14 C -0.0079108576 -0.0079108576 0.0079108576 137 15 C 0.0079108576 -0.0079108576 -0.0079108576 138 16 C -0.0079108576 0.0079108576 -0.0079108576 139 140 Value of the MolecularEnergy: -303.7806141568 141 142 143 Gradient of the MolecularEnergy: 144 1 0.0202396212 145 2 -0.0143531294 146 147 Function Parameters: 148 value_accuracy = 1.454890e-09 (1.000000e-08) (computed) 149 gradient_accuracy = 1.454890e-07 (1.000000e-06) (computed) 150 hessian_accuracy = 0.000000e+00 (1.000000e-04) 151 152 Molecular Coordinates: 153 IntMolecularCoor Parameters: 154 update_bmat = no 155 scale_bonds = 1.0000000000 156 scale_bends = 1.0000000000 157 scale_tors = 1.0000000000 158 scale_outs = 1.0000000000 159 symmetry_tolerance = 1.000000e-05 160 simple_tolerance = 1.000000e-03 161 coordinate_tolerance = 1.000000e-07 162 have_fixed_values = 0 163 max_update_steps = 100 164 max_update_disp = 0.500000 165 have_fixed_values = 0 166 167 Molecular formula: C8H8 168 molecule<Molecule>: ( 169 symmetry = c1 170 unit = "angstrom" 171 { n atoms geometry }={ 172 1 H [ 1.4040000000 1.4040000000 1.4040000000] 173 2 H [ -1.4040000000 -1.4040000000 1.4040000000] 174 3 H [ 1.4040000000 -1.4040000000 -1.4040000000] 175 4 H [ -1.4040000000 1.4040000000 -1.4040000000] 176 5 H [ -1.4040000000 -1.4040000000 -1.4040000000] 177 6 H [ 1.4040000000 1.4040000000 -1.4040000000] 178 7 H [ -1.4040000000 1.4040000000 1.4040000000] 179 8 H [ 1.4040000000 -1.4040000000 1.4040000000] 180 9 C [ 0.7760000000 0.7760000000 0.7760000000] 181 10 C [ -0.7760000000 -0.7760000000 0.7760000000] 182 11 C [ 0.7760000000 -0.7760000000 -0.7760000000] 183 12 C [ -0.7760000000 0.7760000000 -0.7760000000] 184 13 C [ -0.7760000000 -0.7760000000 -0.7760000000] 185 14 C [ 0.7760000000 0.7760000000 -0.7760000000] 186 15 C [ -0.7760000000 0.7760000000 0.7760000000] 187 16 C [ 0.7760000000 -0.7760000000 0.7760000000] 188 } 189 ) 190 Atomic Masses: 191 1.00783 1.00783 1.00783 1.00783 1.00783 192 1.00783 1.00783 1.00783 12.00000 12.00000 193 12.00000 12.00000 12.00000 12.00000 12.00000 194 12.00000 195 196 Bonds: 197 STRE s1 1.08773 1 9 H-C 198 STRE s2 1.08773 2 10 H-C 199 STRE s3 1.08773 3 11 H-C 200 STRE s4 1.08773 4 12 H-C 201 STRE s5 1.08773 5 13 H-C 202 STRE s6 1.55200 10 13 C-C 203 STRE s7 1.55200 11 13 C-C 204 STRE s8 1.55200 12 13 C-C 205 STRE s9 1.08773 6 14 H-C 206 STRE s10 1.55200 9 14 C-C 207 STRE s11 1.55200 11 14 C-C 208 STRE s12 1.55200 12 14 C-C 209 STRE s13 1.08773 7 15 H-C 210 STRE s14 1.55200 9 15 C-C 211 STRE s15 1.55200 10 15 C-C 212 STRE s16 1.55200 12 15 C-C 213 STRE s17 1.08773 8 16 H-C 214 STRE s18 1.55200 9 16 C-C 215 STRE s19 1.55200 10 16 C-C 216 STRE s20 1.55200 11 16 C-C 217 Bends: 218 BEND b1 125.26439 6 14 9 H-C-C 219 BEND b2 125.26439 7 15 9 H-C-C 220 BEND b3 125.26439 8 16 9 H-C-C 221 BEND b4 125.26439 5 13 10 H-C-C 222 BEND b5 125.26439 7 15 10 H-C-C 223 BEND b6 90.00000 9 15 10 C-C-C 224 BEND b7 125.26439 8 16 10 H-C-C 225 BEND b8 90.00000 9 16 10 C-C-C 226 BEND b9 125.26439 5 13 11 H-C-C 227 BEND b10 90.00000 10 13 11 C-C-C 228 BEND b11 125.26439 6 14 11 H-C-C 229 BEND b12 90.00000 9 14 11 C-C-C 230 BEND b13 125.26439 8 16 11 H-C-C 231 BEND b14 90.00000 9 16 11 C-C-C 232 BEND b15 90.00000 10 16 11 C-C-C 233 BEND b16 125.26439 5 13 12 H-C-C 234 BEND b17 90.00000 10 13 12 C-C-C 235 BEND b18 90.00000 11 13 12 C-C-C 236 BEND b19 125.26439 6 14 12 H-C-C 237 BEND b20 90.00000 9 14 12 C-C-C 238 BEND b21 90.00000 11 14 12 C-C-C 239 BEND b22 125.26439 7 15 12 H-C-C 240 BEND b23 90.00000 9 15 12 C-C-C 241 BEND b24 90.00000 10 15 12 C-C-C 242 BEND b25 125.26439 2 10 13 H-C-C 243 BEND b26 125.26439 3 11 13 H-C-C 244 BEND b27 125.26439 4 12 13 H-C-C 245 BEND b28 125.26439 1 9 14 H-C-C 246 BEND b29 125.26439 3 11 14 H-C-C 247 BEND b30 90.00000 13 11 14 C-C-C 248 BEND b31 125.26439 4 12 14 H-C-C 249 BEND b32 90.00000 13 12 14 C-C-C 250 BEND b33 125.26439 1 9 15 H-C-C 251 BEND b34 90.00000 14 9 15 C-C-C 252 BEND b35 125.26439 2 10 15 H-C-C 253 BEND b36 90.00000 13 10 15 C-C-C 254 BEND b37 125.26439 4 12 15 H-C-C 255 BEND b38 90.00000 13 12 15 C-C-C 256 BEND b39 90.00000 14 12 15 C-C-C 257 BEND b40 125.26439 1 9 16 H-C-C 258 BEND b41 90.00000 14 9 16 C-C-C 259 BEND b42 90.00000 15 9 16 C-C-C 260 BEND b43 125.26439 2 10 16 H-C-C 261 BEND b44 90.00000 13 10 16 C-C-C 262 BEND b45 90.00000 15 10 16 C-C-C 263 BEND b46 125.26439 3 11 16 H-C-C 264 BEND b47 90.00000 13 11 16 C-C-C 265 BEND b48 90.00000 14 11 16 C-C-C 266 Torsions: 267 TORS t1 90.00000 15 10 13 11 C-C-C-C 268 TORS t2 -0.00000 16 10 13 11 C-C-C-C 269 TORS t3 -0.00000 15 10 13 12 C-C-C-C 270 TORS t4 -90.00000 16 10 13 12 C-C-C-C 271 TORS t5 -90.00000 14 11 13 10 C-C-C-C 272 TORS t6 -0.00000 16 11 13 10 C-C-C-C 273 TORS t7 -0.00000 14 11 13 12 C-C-C-C 274 TORS t8 90.00000 16 11 13 12 C-C-C-C 275 TORS t9 90.00000 14 12 13 10 C-C-C-C 276 TORS t10 -0.00000 15 12 13 10 C-C-C-C 277 TORS t11 -0.00000 14 12 13 11 C-C-C-C 278 TORS t12 -90.00000 15 12 13 11 C-C-C-C 279 TORS t13 -90.00000 15 9 14 11 C-C-C-C 280 TORS t14 -0.00000 16 9 14 11 C-C-C-C 281 TORS t15 -0.00000 15 9 14 12 C-C-C-C 282 TORS t16 90.00000 16 9 14 12 C-C-C-C 283 TORS t17 90.00000 13 11 14 9 C-C-C-C 284 TORS t18 -0.00000 16 11 14 9 C-C-C-C 285 TORS t19 -0.00000 13 11 14 12 C-C-C-C 286 TORS t20 -90.00000 16 11 14 12 C-C-C-C 287 TORS t21 -90.00000 13 12 14 9 C-C-C-C 288 TORS t22 -0.00000 15 12 14 9 C-C-C-C 289 TORS t23 -0.00000 13 12 14 11 C-C-C-C 290 TORS t24 90.00000 15 12 14 11 C-C-C-C 291 TORS t25 90.00000 14 9 15 10 C-C-C-C 292 TORS t26 -0.00000 16 9 15 10 C-C-C-C 293 TORS t27 -0.00000 14 9 15 12 C-C-C-C 294 TORS t28 -90.00000 16 9 15 12 C-C-C-C 295 TORS t29 -90.00000 13 10 15 9 C-C-C-C 296 TORS t30 -0.00000 16 10 15 9 C-C-C-C 297 TORS t31 -0.00000 13 10 15 12 C-C-C-C 298 TORS t32 90.00000 16 10 15 12 C-C-C-C 299 TORS t33 90.00000 13 12 15 9 C-C-C-C 300 TORS t34 -0.00000 14 12 15 9 C-C-C-C 301 TORS t35 -0.00000 13 12 15 10 C-C-C-C 302 TORS t36 -90.00000 14 12 15 10 C-C-C-C 303 TORS t37 -90.00000 14 9 16 10 C-C-C-C 304 TORS t38 -0.00000 15 9 16 10 C-C-C-C 305 TORS t39 -0.00000 14 9 16 11 C-C-C-C 306 TORS t40 90.00000 15 9 16 11 C-C-C-C 307 TORS t41 90.00000 13 10 16 9 C-C-C-C 308 TORS t42 -0.00000 15 10 16 9 C-C-C-C 309 TORS t43 -0.00000 13 10 16 11 C-C-C-C 310 TORS t44 -90.00000 15 10 16 11 C-C-C-C 311 TORS t45 -90.00000 13 11 16 9 C-C-C-C 312 TORS t46 -0.00000 14 11 16 9 C-C-C-C 313 TORS t47 -0.00000 13 11 16 10 C-C-C-C 314 TORS t48 90.00000 14 11 16 10 C-C-C-C 315 316 SymmMolecularCoor Parameters: 317 change_coordinates = no 318 transform_hessian = yes 319 max_kappa2 = 10.000000 320 321 GaussianBasisSet: 322 nbasis = 48 323 nshell = 24 324 nprim = 72 325 name = "STO-3G" 326 Natural Population Analysis: 327 n atom charge ne(S) ne(P) 328 1 H 0.024844 0.975156 329 2 H 0.024844 0.975156 330 3 H 0.024844 0.975156 331 4 H 0.024844 0.975156 332 5 H 0.024844 0.975156 333 6 H 0.024844 0.975156 334 7 H 0.024844 0.975156 335 8 H 0.024844 0.975156 336 9 C -0.024844 3.121042 2.903802 337 10 C -0.024844 3.121042 2.903802 338 11 C -0.024844 3.121042 2.903802 339 12 C -0.024844 3.121042 2.903802 340 13 C -0.024844 3.121042 2.903802 341 14 C -0.024844 3.121042 2.903802 342 15 C -0.024844 3.121042 2.903802 343 16 C -0.024844 3.121042 2.903802 344 345 SCF Parameters: 346 maxiter = 40 347 density_reset_frequency = 10 348 level_shift = 0.000000 349 350 CLSCF Parameters: 351 charge = 0.0000000000 352 ndocc = 28 353 docc = [ 28 ] 354 355 The following keywords in "symm1_cubscfsto3gc1.in" were ignored: 356 mpqc:mole:guess_wavefunction:multiplicity 357 mpqc:mole:multiplicity 358 359 CPU Wall 360mpqc: 19.59 22.44 361 NAO: 0.04 0.03 362 calc: 19.19 22.06 363 compute gradient: 11.78 14.26 364 nuc rep: 0.00 0.00 365 one electron gradient: 0.68 0.68 366 overlap gradient: 0.08 0.08 367 two electron gradient: 11.02 13.50 368 contribution: 10.24 12.72 369 start thread: 10.23 10.37 370 stop thread: 0.00 2.35 371 setup: 0.78 0.77 372 vector: 7.41 7.79 373 density: 0.02 0.01 374 evals: 0.05 0.06 375 extrap: 0.05 0.05 376 fock: 3.50 3.69 377 accum: 0.00 0.00 378 ao_gmat: 3.47 3.67 379 start thread: 3.47 3.46 380 stop thread: 0.00 0.20 381 init pmax: 0.01 0.00 382 local data: 0.02 0.01 383 setup: 0.00 0.00 384 sum: 0.00 0.00 385 symm: 0.00 0.01 386 vector: 3.50 3.68 387 density: 0.02 0.01 388 evals: 0.04 0.04 389 extrap: 0.04 0.03 390 fock: 3.14 3.33 391 accum: 0.00 0.00 392 ao_gmat: 3.14 3.32 393 start thread: 3.14 3.17 394 stop thread: 0.00 0.15 395 init pmax: 0.00 0.00 396 local data: 0.00 0.00 397 setup: 0.00 0.00 398 sum: 0.00 0.00 399 symm: 0.00 0.01 400 input: 0.34 0.33 401 402 End Time: Sat Apr 6 14:22:42 2002 403 404