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 14:19:30 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 Starting from core Hamiltonian guess 27 28 Using symmetric orthogonalization. 29 n(SO): 24 24 30 Maximum orthogonalization residual = 3.1974 31 Minimum orthogonalization residual = 0.16589 32 docc = [ 14 14 ] 33 nbasis = 48 34 35 CLSCF::init: total charge = 0 36 37 Using symmetric orthogonalization. 38 n(SO): 24 24 39 Maximum orthogonalization residual = 3.1974 40 Minimum orthogonalization residual = 0.16589 41 Using guess wavefunction as starting vector 42 43 SCF::compute: energy accuracy = 1.0000000e-06 44 45 integral intermediate storage = 597256 bytes 46 integral cache = 31383928 bytes 47 nuclear repulsion energy = 370.7642087535 48 49 312734 integrals 50 iter 1 energy = -302.6043980693 delta = 2.31080e-01 51 348062 integrals 52 iter 2 energy = -303.7280142656 delta = 5.44515e-02 53 321630 integrals 54 iter 3 energy = -303.7785912303 delta = 1.61685e-02 55 360256 integrals 56 iter 4 energy = -303.7806019259 delta = 4.36798e-03 57 365924 integrals 58 iter 5 energy = -303.7806137943 delta = 3.48515e-04 59 315406 integrals 60 iter 6 energy = -303.7806159212 delta = 4.04284e-05 61 369734 integrals 62 iter 7 energy = -303.7806141568 delta = 4.46243e-06 63 64 HOMO is 14 Ag = -0.341422 65 LUMO is 15 Au = 0.482080 66 67 total scf energy = -303.7806141568 68 69 docc = [ 14 14 ] 70 nbasis = 48 71 72 Molecular formula C8H8 73 74 MPQC options: 75 matrixkit = <ReplSCMatrixKit> 76 filename = symm1_cubmp284sto3gci 77 restart_file = symm1_cubmp284sto3gci.ckpt 78 restart = no 79 checkpoint = no 80 savestate = no 81 do_energy = yes 82 do_gradient = yes 83 optimize = no 84 write_pdb = no 85 print_mole = yes 86 print_timings = yes 87 88 Entered memgrp based MP2 routine 89 nproc = 1 90 Memory available per node: 32000000 Bytes 91 Static memory used per node: 48784 Bytes 92 Total memory used per node: 10629776 Bytes 93 Memory required for one pass: 10629776 Bytes 94 Minimum memory required: 583184 Bytes 95 Batch size: 20 96 npass rest nbasis nshell nfuncmax 97 1 0 48 24 4 98 nocc nvir nfzc nfzv 99 28 20 8 4 100 101 SCF::compute: energy accuracy = 1.0000000e-08 102 103 integral intermediate storage = 597256 bytes 104 integral cache = 31383928 bytes 105 nuclear repulsion energy = 370.7642087535 106 107 313822 integrals 108 iter 1 energy = -303.7848973616 delta = 2.39887e-01 109 362636 integrals 110 iter 2 energy = -303.7804452139 delta = 1.13828e-03 111 341806 integrals 112 iter 3 energy = -303.7805650953 delta = 5.05433e-04 113 329712 integrals 114 iter 4 energy = -303.7805956441 delta = 2.19215e-04 115 366310 integrals 116 iter 5 energy = -303.7806026215 delta = 1.10206e-04 117 335026 integrals 118 iter 6 energy = -303.7806061964 delta = 5.05004e-05 119 352088 integrals 120 iter 7 energy = -303.7806144389 delta = 2.56149e-04 121 370938 integrals 122 iter 8 energy = -303.7806141568 delta = 6.20962e-07 123 338846 integrals 124 iter 9 energy = -303.7806141557 delta = 3.08867e-07 125 371490 integrals 126 iter 10 energy = -303.7806141568 delta = 4.35774e-08 127 128 HOMO is 14 Ag = -0.341422 129 LUMO is 15 Au = 0.482080 130 131 total scf energy = -303.7806141568 132 NOTE: There are degenerate orbitals within an irrep. This will make 133 some diagnostics, such as the largest amplitude, nonunique. 134 NOTE: There are degenerate orbitals within an irrep. This will make 135 some diagnostics, such as the largest amplitude, nonunique. 136 137 WARNING: MBPT2: gap between frozen and active virtual orbitals is 0.134653 au 138 139 140 Memory used for integral intermediates: 1246184 Bytes 141 Memory used for integral storage: 10110804 Bytes 142 Size of global distributed array: 10321920 Bytes 143 Beginning pass 1 144 Begin loop over shells (erep, 1.+2. q.t.) 145 working on shell pair ( 0 0), 0.7% complete 146 working on shell pair ( 7 2), 10.7% complete 147 working on shell pair ( 10 5), 20.7% complete 148 working on shell pair ( 12 12), 30.7% complete 149 working on shell pair ( 15 0), 40.7% complete 150 working on shell pair ( 16 14), 50.7% complete 151 working on shell pair ( 18 9), 60.7% complete 152 working on shell pair ( 20 0), 70.7% complete 153 working on shell pair ( 21 9), 80.7% complete 154 working on shell pair ( 22 17), 90.7% complete 155 End of loop over shells 156 Begin third q.t. 157 End of third q.t. 158 Begin fourth q.t. 159 End of fourth q.t. 160 Begin third and fourth q.b.t. 161 working on shell pair ( 0 0), 0.7% complete 162 working on shell pair ( 7 2), 10.7% complete 163 working on shell pair ( 10 5), 20.7% complete 164 working on shell pair ( 12 12), 30.7% complete 165 working on shell pair ( 15 0), 40.7% complete 166 working on shell pair ( 16 14), 50.7% complete 167 working on shell pair ( 18 9), 60.7% complete 168 working on shell pair ( 20 0), 70.7% complete 169 working on shell pair ( 21 9), 80.7% complete 170 working on shell pair ( 22 17), 90.7% complete 171 End of third and fourth q.b.t. 172 Done with pass 1 173 174 Largest first order coefficients (unique): 175 1 -0.02567490 13 Au 13 Au -> 16 Ag 16 Ag (+-+-) 176 2 -0.02354684 14 Au 14 Au -> 17 Ag 17 Ag (+-+-) 177 3 -0.01827073 10 Ag 10 Ag -> 16 Au 16 Au (+-+-) 178 4 -0.01714305 10 Au 10 Au -> 20 Au 20 Au (+-+-) 179 5 -0.01702100 12 Au 12 Au -> 23 Au 23 Au (+-+-) 180 6 -0.01661559 12 Au 12 Au -> 18 Ag 18 Ag (+-+-) 181 7 -0.01623995 12 Au 12 Au -> 17 Ag 17 Ag (+-+-) 182 8 -0.01575341 11 Ag 11 Ag -> 15 Au 15 Au (+-+-) 183 9 -0.01549040 11 Ag 11 Ag -> 17 Au 17 Au (+-+-) 184 10 -0.01534787 13 Au 13 Au -> 22 Au 22 Au (+-+-) 185 186 RHF energy [au]: -303.780614156841 187 MP2 correlation energy [au]: -0.288087024544 188 MP2 energy [au]: -304.068701181386 189 190 D1(MP2) = 0.00662558 191 S2 matrix 1-norm = 0.00927535 192 S2 matrix inf-norm = 0.01434753 193 S2 diagnostic = 0.00196912 194 195 Largest S2 values (unique determinants): 196 1 -0.00488214 10 Au -> 15 Au 197 2 0.00428597 9 Au -> 17 Au 198 3 0.00419595 11 Au -> 16 Au 199 4 -0.00380792 10 Au -> 20 Au 200 5 -0.00304042 9 Au -> 18 Au 201 6 -0.00303050 11 Au -> 19 Au 202 7 -0.00302687 11 Au -> 17 Au 203 8 0.00261430 9 Au -> 16 Au 204 9 0.00233758 11 Au -> 18 Au 205 10 -0.00230968 9 Au -> 19 Au 206 207 D2(MP1) = 0.10126052 208 209 CPHF: iter = 1 rms(P) = 0.0078864202 eps = 0.0000000100 210 CPHF: iter = 2 rms(P) = 0.0003893900 eps = 0.0000000100 211 CPHF: iter = 3 rms(P) = 0.0000206780 eps = 0.0000000100 212 CPHF: iter = 4 rms(P) = 0.0000009317 eps = 0.0000000100 213 CPHF: iter = 5 rms(P) = 0.0000000646 eps = 0.0000000100 214 CPHF: iter = 6 rms(P) = 0.0000000026 eps = 0.0000000100 215 216 Total MP2 gradient [au]: 217 1 H -0.0002215422 -0.0002215422 -0.0002215422 218 2 H 0.0002215422 0.0002215422 -0.0002215422 219 3 H -0.0002215422 0.0002215422 0.0002215422 220 4 H 0.0002215422 -0.0002215422 0.0002215422 221 5 H 0.0002215422 0.0002215422 0.0002215422 222 6 H -0.0002215422 -0.0002215422 0.0002215422 223 7 H 0.0002215422 -0.0002215422 -0.0002215422 224 8 H -0.0002215422 0.0002215422 -0.0002215422 225 9 C -0.0257514301 -0.0257514301 -0.0257514301 226 10 C 0.0257514301 0.0257514301 -0.0257514301 227 11 C -0.0257514301 0.0257514301 0.0257514301 228 12 C 0.0257514301 -0.0257514301 0.0257514301 229 13 C 0.0257514301 0.0257514301 0.0257514301 230 14 C -0.0257514301 -0.0257514301 0.0257514301 231 15 C 0.0257514301 -0.0257514301 -0.0257514301 232 16 C -0.0257514301 0.0257514301 -0.0257514301 233 234 Value of the MolecularEnergy: -304.0687011814 235 236 237 Gradient of the MolecularEnergy: 238 1 0.0628530844 239 2 -0.0643879739 240 241 MBPT2: 242 Function Parameters: 243 value_accuracy = 1.571331e-07 (1.000000e-06) (computed) 244 gradient_accuracy = 0.000000e+00 (1.000000e-06) (computed) 245 hessian_accuracy = 0.000000e+00 (1.000000e-04) 246 247 Molecular Coordinates: 248 IntMolecularCoor Parameters: 249 update_bmat = no 250 scale_bonds = 1.0000000000 251 scale_bends = 1.0000000000 252 scale_tors = 1.0000000000 253 scale_outs = 1.0000000000 254 symmetry_tolerance = 1.000000e-05 255 simple_tolerance = 1.000000e-03 256 coordinate_tolerance = 1.000000e-07 257 have_fixed_values = 0 258 max_update_steps = 100 259 max_update_disp = 0.500000 260 have_fixed_values = 0 261 262 Molecular formula: C8H8 263 molecule<Molecule>: ( 264 symmetry = ci 265 unit = "angstrom" 266 { n atoms geometry }={ 267 1 H [ 1.4040000000 1.4040000000 1.4040000000] 268 2 H [ -1.4040000000 -1.4040000000 1.4040000000] 269 3 H [ 1.4040000000 -1.4040000000 -1.4040000000] 270 4 H [ -1.4040000000 1.4040000000 -1.4040000000] 271 5 H [ -1.4040000000 -1.4040000000 -1.4040000000] 272 6 H [ 1.4040000000 1.4040000000 -1.4040000000] 273 7 H [ -1.4040000000 1.4040000000 1.4040000000] 274 8 H [ 1.4040000000 -1.4040000000 1.4040000000] 275 9 C [ 0.7760000000 0.7760000000 0.7760000000] 276 10 C [ -0.7760000000 -0.7760000000 0.7760000000] 277 11 C [ 0.7760000000 -0.7760000000 -0.7760000000] 278 12 C [ -0.7760000000 0.7760000000 -0.7760000000] 279 13 C [ -0.7760000000 -0.7760000000 -0.7760000000] 280 14 C [ 0.7760000000 0.7760000000 -0.7760000000] 281 15 C [ -0.7760000000 0.7760000000 0.7760000000] 282 16 C [ 0.7760000000 -0.7760000000 0.7760000000] 283 } 284 ) 285 Atomic Masses: 286 1.00783 1.00783 1.00783 1.00783 1.00783 287 1.00783 1.00783 1.00783 12.00000 12.00000 288 12.00000 12.00000 12.00000 12.00000 12.00000 289 12.00000 290 291 Bonds: 292 STRE s1 1.08773 1 9 H-C 293 STRE s2 1.08773 2 10 H-C 294 STRE s3 1.08773 3 11 H-C 295 STRE s4 1.08773 4 12 H-C 296 STRE s5 1.08773 5 13 H-C 297 STRE s6 1.55200 10 13 C-C 298 STRE s7 1.55200 11 13 C-C 299 STRE s8 1.55200 12 13 C-C 300 STRE s9 1.08773 6 14 H-C 301 STRE s10 1.55200 9 14 C-C 302 STRE s11 1.55200 11 14 C-C 303 STRE s12 1.55200 12 14 C-C 304 STRE s13 1.08773 7 15 H-C 305 STRE s14 1.55200 9 15 C-C 306 STRE s15 1.55200 10 15 C-C 307 STRE s16 1.55200 12 15 C-C 308 STRE s17 1.08773 8 16 H-C 309 STRE s18 1.55200 9 16 C-C 310 STRE s19 1.55200 10 16 C-C 311 STRE s20 1.55200 11 16 C-C 312 Bends: 313 BEND b1 125.26439 6 14 9 H-C-C 314 BEND b2 125.26439 7 15 9 H-C-C 315 BEND b3 125.26439 8 16 9 H-C-C 316 BEND b4 125.26439 5 13 10 H-C-C 317 BEND b5 125.26439 7 15 10 H-C-C 318 BEND b6 90.00000 9 15 10 C-C-C 319 BEND b7 125.26439 8 16 10 H-C-C 320 BEND b8 90.00000 9 16 10 C-C-C 321 BEND b9 125.26439 5 13 11 H-C-C 322 BEND b10 90.00000 10 13 11 C-C-C 323 BEND b11 125.26439 6 14 11 H-C-C 324 BEND b12 90.00000 9 14 11 C-C-C 325 BEND b13 125.26439 8 16 11 H-C-C 326 BEND b14 90.00000 9 16 11 C-C-C 327 BEND b15 90.00000 10 16 11 C-C-C 328 BEND b16 125.26439 5 13 12 H-C-C 329 BEND b17 90.00000 10 13 12 C-C-C 330 BEND b18 90.00000 11 13 12 C-C-C 331 BEND b19 125.26439 6 14 12 H-C-C 332 BEND b20 90.00000 9 14 12 C-C-C 333 BEND b21 90.00000 11 14 12 C-C-C 334 BEND b22 125.26439 7 15 12 H-C-C 335 BEND b23 90.00000 9 15 12 C-C-C 336 BEND b24 90.00000 10 15 12 C-C-C 337 BEND b25 125.26439 2 10 13 H-C-C 338 BEND b26 125.26439 3 11 13 H-C-C 339 BEND b27 125.26439 4 12 13 H-C-C 340 BEND b28 125.26439 1 9 14 H-C-C 341 BEND b29 125.26439 3 11 14 H-C-C 342 BEND b30 90.00000 13 11 14 C-C-C 343 BEND b31 125.26439 4 12 14 H-C-C 344 BEND b32 90.00000 13 12 14 C-C-C 345 BEND b33 125.26439 1 9 15 H-C-C 346 BEND b34 90.00000 14 9 15 C-C-C 347 BEND b35 125.26439 2 10 15 H-C-C 348 BEND b36 90.00000 13 10 15 C-C-C 349 BEND b37 125.26439 4 12 15 H-C-C 350 BEND b38 90.00000 13 12 15 C-C-C 351 BEND b39 90.00000 14 12 15 C-C-C 352 BEND b40 125.26439 1 9 16 H-C-C 353 BEND b41 90.00000 14 9 16 C-C-C 354 BEND b42 90.00000 15 9 16 C-C-C 355 BEND b43 125.26439 2 10 16 H-C-C 356 BEND b44 90.00000 13 10 16 C-C-C 357 BEND b45 90.00000 15 10 16 C-C-C 358 BEND b46 125.26439 3 11 16 H-C-C 359 BEND b47 90.00000 13 11 16 C-C-C 360 BEND b48 90.00000 14 11 16 C-C-C 361 Torsions: 362 TORS t1 90.00000 15 10 13 11 C-C-C-C 363 TORS t2 -0.00000 16 10 13 11 C-C-C-C 364 TORS t3 -0.00000 15 10 13 12 C-C-C-C 365 TORS t4 -90.00000 16 10 13 12 C-C-C-C 366 TORS t5 -90.00000 14 11 13 10 C-C-C-C 367 TORS t6 -0.00000 16 11 13 10 C-C-C-C 368 TORS t7 -0.00000 14 11 13 12 C-C-C-C 369 TORS t8 90.00000 16 11 13 12 C-C-C-C 370 TORS t9 90.00000 14 12 13 10 C-C-C-C 371 TORS t10 -0.00000 15 12 13 10 C-C-C-C 372 TORS t11 -0.00000 14 12 13 11 C-C-C-C 373 TORS t12 -90.00000 15 12 13 11 C-C-C-C 374 TORS t13 -90.00000 15 9 14 11 C-C-C-C 375 TORS t14 -0.00000 16 9 14 11 C-C-C-C 376 TORS t15 -0.00000 15 9 14 12 C-C-C-C 377 TORS t16 90.00000 16 9 14 12 C-C-C-C 378 TORS t17 90.00000 13 11 14 9 C-C-C-C 379 TORS t18 -0.00000 16 11 14 9 C-C-C-C 380 TORS t19 -0.00000 13 11 14 12 C-C-C-C 381 TORS t20 -90.00000 16 11 14 12 C-C-C-C 382 TORS t21 -90.00000 13 12 14 9 C-C-C-C 383 TORS t22 -0.00000 15 12 14 9 C-C-C-C 384 TORS t23 -0.00000 13 12 14 11 C-C-C-C 385 TORS t24 90.00000 15 12 14 11 C-C-C-C 386 TORS t25 90.00000 14 9 15 10 C-C-C-C 387 TORS t26 -0.00000 16 9 15 10 C-C-C-C 388 TORS t27 -0.00000 14 9 15 12 C-C-C-C 389 TORS t28 -90.00000 16 9 15 12 C-C-C-C 390 TORS t29 -90.00000 13 10 15 9 C-C-C-C 391 TORS t30 -0.00000 16 10 15 9 C-C-C-C 392 TORS t31 -0.00000 13 10 15 12 C-C-C-C 393 TORS t32 90.00000 16 10 15 12 C-C-C-C 394 TORS t33 90.00000 13 12 15 9 C-C-C-C 395 TORS t34 -0.00000 14 12 15 9 C-C-C-C 396 TORS t35 -0.00000 13 12 15 10 C-C-C-C 397 TORS t36 -90.00000 14 12 15 10 C-C-C-C 398 TORS t37 -90.00000 14 9 16 10 C-C-C-C 399 TORS t38 -0.00000 15 9 16 10 C-C-C-C 400 TORS t39 -0.00000 14 9 16 11 C-C-C-C 401 TORS t40 90.00000 15 9 16 11 C-C-C-C 402 TORS t41 90.00000 13 10 16 9 C-C-C-C 403 TORS t42 -0.00000 15 10 16 9 C-C-C-C 404 TORS t43 -0.00000 13 10 16 11 C-C-C-C 405 TORS t44 -90.00000 15 10 16 11 C-C-C-C 406 TORS t45 -90.00000 13 11 16 9 C-C-C-C 407 TORS t46 -0.00000 14 11 16 9 C-C-C-C 408 TORS t47 -0.00000 13 11 16 10 C-C-C-C 409 TORS t48 90.00000 14 11 16 10 C-C-C-C 410 411 SymmMolecularCoor Parameters: 412 change_coordinates = no 413 transform_hessian = yes 414 max_kappa2 = 10.000000 415 416 GaussianBasisSet: 417 nbasis = 48 418 nshell = 24 419 nprim = 72 420 name = "STO-3G" 421 Reference Wavefunction: 422 Function Parameters: 423 value_accuracy = 1.571331e-09 (1.000000e-08) (computed) 424 gradient_accuracy = 0.000000e+00 (1.000000e-06) 425 hessian_accuracy = 0.000000e+00 (1.000000e-04) 426 427 Molecule: 428 Molecular formula: C8H8 429 molecule<Molecule>: ( 430 symmetry = ci 431 unit = "angstrom" 432 { n atoms geometry }={ 433 1 H [ 1.4040000000 1.4040000000 1.4040000000] 434 2 H [ -1.4040000000 -1.4040000000 1.4040000000] 435 3 H [ 1.4040000000 -1.4040000000 -1.4040000000] 436 4 H [ -1.4040000000 1.4040000000 -1.4040000000] 437 5 H [ -1.4040000000 -1.4040000000 -1.4040000000] 438 6 H [ 1.4040000000 1.4040000000 -1.4040000000] 439 7 H [ -1.4040000000 1.4040000000 1.4040000000] 440 8 H [ 1.4040000000 -1.4040000000 1.4040000000] 441 9 C [ 0.7760000000 0.7760000000 0.7760000000] 442 10 C [ -0.7760000000 -0.7760000000 0.7760000000] 443 11 C [ 0.7760000000 -0.7760000000 -0.7760000000] 444 12 C [ -0.7760000000 0.7760000000 -0.7760000000] 445 13 C [ -0.7760000000 -0.7760000000 -0.7760000000] 446 14 C [ 0.7760000000 0.7760000000 -0.7760000000] 447 15 C [ -0.7760000000 0.7760000000 0.7760000000] 448 16 C [ 0.7760000000 -0.7760000000 0.7760000000] 449 } 450 ) 451 Atomic Masses: 452 1.00783 1.00783 1.00783 1.00783 1.00783 453 1.00783 1.00783 1.00783 12.00000 12.00000 454 12.00000 12.00000 12.00000 12.00000 12.00000 455 12.00000 456 457 GaussianBasisSet: 458 nbasis = 48 459 nshell = 24 460 nprim = 72 461 name = "STO-3G" 462 SCF Parameters: 463 maxiter = 40 464 density_reset_frequency = 10 465 level_shift = 0.000000 466 467 CLSCF Parameters: 468 charge = 0.0000000000 469 ndocc = 28 470 docc = [ 14 14 ] 471 472 473 The following keywords in "symm1_cubmp284sto3gci.in" were ignored: 474 mpqc:mole:reference:guess_wavefunction:multiplicity 475 mpqc:mole:reference:multiplicity 476 477 CPU Wall 478mpqc: 47.66 59.74 479 calc: 45.14 57.13 480 mp2-mem: 45.14 57.13 481 Laj: 1.58 1.58 482 make_gmat for Laj: 1.52 1.52 483 gmat: 1.52 1.52 484 Pab and Wab: 0.00 0.00 485 Pkj and Wkj: 1.39 1.40 486 make_gmat for Wkj: 1.34 1.34 487 gmat: 1.34 1.34 488 cphf: 7.29 7.29 489 gmat: 7.23 7.26 490 hcore contrib.: 0.68 0.68 491 mp2 passes: 21.10 26.79 492 1. q.b.t.: 0.08 0.07 493 2. q.b.t.: 0.15 0.15 494 3. q.t.: 0.43 0.43 495 3.qbt+4.qbt+non-sep contrib.: 12.96 17.66 496 4. q.t.: 0.28 0.28 497 Pab and Wab: 0.09 0.09 498 Pkj and Wkj: 0.16 0.16 499 Waj and Laj: 0.12 0.13 500 compute ecorr: 0.01 0.02 501 divide (ia|jb)'s: 0.01 0.01 502 erep+1.qt+2.qt: 6.78 7.76 503 overlap contrib.: 0.08 0.08 504 sep 2PDM contrib.: 9.63 15.90 505 vector: 2.46 2.47 506 density: 0.01 0.01 507 evals: 0.02 0.02 508 extrap: 0.00 0.02 509 fock: 2.22 2.23 510 accum: 0.00 0.00 511 ao_gmat: 2.10 2.13 512 start thread: 2.09 2.08 513 stop thread: 0.00 0.05 514 init pmax: 0.00 0.00 515 local data: 0.01 0.01 516 setup: 0.04 0.03 517 sum: 0.00 0.00 518 symm: 0.07 0.05 519 input: 2.49 2.58 520 vector: 2.06 2.15 521 density: 0.00 0.00 522 evals: 0.01 0.01 523 extrap: 0.00 0.01 524 fock: 1.92 1.98 525 accum: 0.00 0.00 526 ao_gmat: 1.82 1.92 527 start thread: 1.82 1.88 528 stop thread: 0.00 0.03 529 init pmax: 0.00 0.00 530 local data: 0.00 0.00 531 setup: 0.04 0.02 532 sum: 0.00 0.00 533 symm: 0.05 0.04 534 535 End Time: Sat Apr 6 14:20:30 2002 536 537