1 argument 1 = oh2.nw 2 3 4 5============================== echo of input deck ============================== 6echo 7# 8# This test is designed to fail ! 9# 10start h2o 11 12geometry units au 13 O 0 0 0 14 H 0 1.430 -1.107 15 H 0 -1.430 -1.107 16end 17 18 19basis 20 O library 6-31g* 21 H library 6-31g* 22end 23 24task scf gradient 25================================================================================ 26 27 28 29 30 31 32 Northwest Computational Chemistry Package (NWChem) 6.0 33 ------------------------------------------------------ 34 35 36 Environmental Molecular Sciences Laboratory 37 Pacific Northwest National Laboratory 38 Richland, WA 99352 39 40 Copyright (c) 1994-2010 41 Pacific Northwest National Laboratory 42 Battelle Memorial Institute 43 44 NWChem is an open-source computational chemistry package 45 distributed under the terms of the 46 Educational Community License (ECL) 2.0 47 A copy of the license is included with this distribution 48 in the LICENSE.TXT file 49 50 ACKNOWLEDGMENT 51 -------------- 52 53 This software and its documentation were developed at the 54 EMSL at Pacific Northwest National Laboratory, a multiprogram 55 national laboratory, operated for the U.S. Department of Energy 56 by Battelle under Contract Number DE-AC05-76RL01830. Support 57 for this work was provided by the Department of Energy Office 58 of Biological and Environmental Research, Office of Basic 59 Energy Sciences, and the Office of Advanced Scientific Computing. 60 61 62 Job information 63 --------------- 64 65 hostname = arcen 66 program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem 67 date = Mon Oct 25 15:28:53 2010 68 69 compiled = Mon_Oct_25_14:31:37_2010 70 source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev 71 nwchem branch = Development 72 input = oh2.nw 73 prefix = h2o. 74 data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.db 75 status = startup 76 nproc = 4 77 time left = -1s 78 79 80 81 Memory information 82 ------------------ 83 84 heap = 16384001 doubles = 125.0 Mbytes 85 stack = 16384001 doubles = 125.0 Mbytes 86 global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) 87 total = 65536002 doubles = 500.0 Mbytes 88 verify = yes 89 hardfail = no 90 91 92 Directory information 93 --------------------- 94 95 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir 96 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir 97 98 99 100 101 NWChem Input Module 102 ------------------- 103 104 105 C2V symmetry detected 106 107 ------ 108 auto-z 109 ------ 110 111 112 Geometry "geometry" -> "" 113 ------------------------- 114 115 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 116 117 No. Tag Charge X Y Z 118 ---- ---------------- ---------- -------------- -------------- -------------- 119 1 O 8.0000 0.00000000 0.00000000 0.22140000 120 2 H 1.0000 -1.43000000 0.00000000 -0.88560000 121 3 H 1.0000 1.43000000 0.00000000 -0.88560000 122 123 Atomic Mass 124 ----------- 125 126 O 15.994910 127 H 1.007825 128 129 130 Effective nuclear repulsion energy (a.u.) 9.1971984402 131 132 Nuclear Dipole moment (a.u.) 133 ---------------------------- 134 X Y Z 135 ---------------- ---------------- ---------------- 136 0.0000000000 0.0000000000 0.0000000000 137 138 Symmetry information 139 -------------------- 140 141 Group name C2v 142 Group number 16 143 Group order 4 144 No. of unique centers 2 145 146 Symmetry unique atoms 147 148 1 2 149 150 151 152 Z-matrix (autoz) 153 -------- 154 155 Units are Angstrom for bonds and degrees for angles 156 157 Type Name I J K L M Value 158 ----------- -------- ----- ----- ----- ----- ----- ---------- 159 1 Stretch 1 2 0.95697 160 2 Stretch 1 3 0.95697 161 3 Bend 2 1 3 104.51124 162 163 164 XYZ format geometry 165 ------------------- 166 3 167 geometry 168 O 0.00000000 0.00000000 0.11715984 169 H -0.75672347 0.00000000 -0.46863937 170 H 0.75672347 0.00000000 -0.46863937 171 172 ============================================================================== 173 internuclear distances 174 ------------------------------------------------------------------------------ 175 center one | center two | atomic units | a.u. 176 ------------------------------------------------------------------------------ 177 2 H | 1 O | 1.80841 | 1.80841 178 3 H | 1 O | 1.80841 | 1.80841 179 ------------------------------------------------------------------------------ 180 number of included internuclear distances: 2 181 ============================================================================== 182 183 184 185 ============================================================================== 186 internuclear angles 187 ------------------------------------------------------------------------------ 188 center 1 | center 2 | center 3 | degrees 189 ------------------------------------------------------------------------------ 190 2 H | 1 O | 3 H | 104.51 191 ------------------------------------------------------------------------------ 192 number of included internuclear angles: 1 193 ============================================================================== 194 195 196 197 library name resolved from: .nwchemrc 198 library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/> 199 200 Basis "ao basis" -> "" (cartesian) 201 ----- 202 O (Oxygen) 203 ---------- 204 Exponent Coefficients 205 -------------- --------------------------------------------------------- 206 1 S 5.48467170E+03 0.001831 207 1 S 8.25234950E+02 0.013950 208 1 S 1.88046960E+02 0.068445 209 1 S 5.29645000E+01 0.232714 210 1 S 1.68975700E+01 0.470193 211 1 S 5.79963530E+00 0.358521 212 213 2 S 1.55396160E+01 -0.110778 214 2 S 3.59993360E+00 -0.148026 215 2 S 1.01376180E+00 1.130767 216 217 3 P 1.55396160E+01 0.070874 218 3 P 3.59993360E+00 0.339753 219 3 P 1.01376180E+00 0.727159 220 221 4 S 2.70005800E-01 1.000000 222 223 5 P 2.70005800E-01 1.000000 224 225 6 D 8.00000000E-01 1.000000 226 227 H (Hydrogen) 228 ------------ 229 Exponent Coefficients 230 -------------- --------------------------------------------------------- 231 1 S 1.87311370E+01 0.033495 232 1 S 2.82539370E+00 0.234727 233 1 S 6.40121700E-01 0.813757 234 235 2 S 1.61277800E-01 1.000000 236 237 238 239 Summary of "ao basis" -> "" (cartesian) 240 ------------------------------------------------------------------------------ 241 Tag Description Shells Functions and Types 242 ---------------- ------------------------------ ------ --------------------- 243 O 6-31g* 6 15 3s2p1d 244 H 6-31g* 2 2 2s 245 246 247 NWChem SCF Module 248 ----------------- 249 250 251 252 ao basis = "ao basis" 253 functions = 19 254 atoms = 3 255 closed shells = 5 256 open shells = 0 257 charge = 0.00 258 wavefunction = RHF 259 input vectors = atomic 260 output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs 261 use symmetry = T 262 symmetry adapt = T 263 264 265 Summary of "ao basis" -> "ao basis" (cartesian) 266 ------------------------------------------------------------------------------ 267 Tag Description Shells Functions and Types 268 ---------------- ------------------------------ ------ --------------------- 269 O 6-31g* 6 15 3s2p1d 270 H 6-31g* 2 2 2s 271 272 273 Symmetry analysis of basis 274 -------------------------- 275 276 a1 10 277 a2 1 278 b1 5 279 b2 3 280 281 282 Forming initial guess at 0.0s 283 284 285 Superposition of Atomic Density Guess 286 ------------------------------------- 287 288 Sum of atomic energies: -75.75081731 289 290 Non-variational initial energy 291 ------------------------------ 292 293 Total energy = -75.919952 294 1-e energy = -121.737767 295 2-e energy = 36.620616 296 HOMO = -0.470482 297 LUMO = 0.114886 298 299 300 Symmetry analysis of molecular orbitals - initial 301 ------------------------------------------------- 302 303 Numbering of irreducible representations: 304 305 1 a1 2 a2 3 b1 4 b2 306 307 Orbital symmetries: 308 309 1 a1 2 a1 3 b1 4 a1 5 b2 310 6 a1 7 b1 8 b1 9 a1 10 b2 311 11 a1 12 b1 13 a1 14 a1 15 a2 312 313 314 Starting SCF solution at 0.1s 315 316 317 318 ---------------------------------------------- 319 Quadratically convergent ROHF 320 321 Convergence threshold : 1.000E-04 322 Maximum no. of iterations : 30 323 Final Fock-matrix accuracy: 1.000E-07 324 ---------------------------------------------- 325 326 327 #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% 328 329 330 Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 331 Record size in doubles = 65536 No. of integs per rec = 43688 332 Max. records in memory = 2 Max. records in file = 20851 333 No. of bits per label = 8 No. of bits per value = 64 334 335 336File balance: exchanges= 0 moved= 0 time= 0.0 337 338 339 iter energy gnorm gmax time 340 ----- ------------------- --------- --------- -------- 341 1 -75.9747705720 8.31D-01 3.41D-01 0.1 342 2 -76.0080998407 1.84D-01 1.02D-01 0.1 343 3 -76.0104204895 4.08D-02 2.40D-02 0.1 344 4 -76.0105383770 1.63D-03 9.29D-04 0.1 345 5 -76.0105386160 2.29D-06 9.65D-07 0.1 346 347 348 Final RHF results 349 ------------------ 350 351 Total SCF energy = -67.010538615958 352 One-electron energy = -123.058841737824 353 Two-electron energy = 37.851104681668 354 Nuclear repulsion energy = 9.197198440198 355 356 Time for solution = 0.1s 357 358 359 360 Symmetry analysis of molecular orbitals - final 361 ----------------------------------------------- 362 363 Numbering of irreducible representations: 364 365 1 a1 2 a2 3 b1 4 b2 366 367 Orbital symmetries: 368 369 1 a1 2 a1 3 b1 4 a1 5 b2 370 6 a1 7 b1 8 b1 9 a1 10 b2 371 11 a1 12 b1 13 a1 14 a1 15 a2 372 373 Final eigenvalues 374 ----------------- 375 376 1 377 1 -20.5603 378 2 -1.3419 379 3 -0.7071 380 4 -0.5711 381 5 -0.4979 382 6 0.2108 383 7 0.3042 384 8 1.0227 385 9 1.1318 386 10 1.1678 387 11 1.1719 388 12 1.3809 389 13 1.4341 390 14 2.0201 391 15 2.0337 392 393 ROHF Final Molecular Orbital Analysis 394 ------------------------------------- 395 396 Vector 2 Occ=2.000000D+00 E=-1.341930D+00 Symmetry=a1 397 MO Center= 2.9D-16, 1.3D-17, -5.6D-02, r^2= 5.0D-01 398 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 399 ----- ------------ --------------- ----- ------------ --------------- 400 2 0.475861 1 O s 6 0.439200 1 O s 401 1 -0.209676 1 O s 402 403 Vector 3 Occ=2.000000D+00 E=-7.070590D-01 Symmetry=b1 404 MO Center= -1.1D-15, -1.7D-17, -1.0D-01, r^2= 7.7D-01 405 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 406 ----- ------------ --------------- ----- ------------ --------------- 407 3 0.507652 1 O px 7 0.306488 1 O px 408 16 -0.230979 2 H s 18 0.230979 3 H s 409 410 Vector 4 Occ=2.000000D+00 E=-5.710706D-01 Symmetry=a1 411 MO Center= -1.7D-16, -1.1D-19, 1.7D-01, r^2= 6.9D-01 412 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 413 ----- ------------ --------------- ----- ------------ --------------- 414 5 0.555445 1 O pz 9 0.403175 1 O pz 415 6 0.325537 1 O s 2 0.164592 1 O s 416 417 Vector 5 Occ=2.000000D+00 E=-4.979252D-01 Symmetry=b2 418 MO Center= 1.8D-16, 1.9D-16, 9.7D-02, r^2= 6.0D-01 419 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 420 ----- ------------ --------------- ----- ------------ --------------- 421 4 0.639616 1 O py 8 0.511469 1 O py 422 423 Vector 6 Occ=0.000000D+00 E= 2.108019D-01 Symmetry=a1 424 MO Center= 4.4D-16, -5.5D-17, -6.5D-01, r^2= 2.6D+00 425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 426 ----- ------------ --------------- ----- ------------ --------------- 427 6 1.415543 1 O s 17 -1.041448 2 H s 428 19 -1.041448 3 H s 9 -0.508219 1 O pz 429 5 -0.217055 1 O pz 430 431 Vector 7 Occ=0.000000D+00 E= 3.042325D-01 Symmetry=b1 432 MO Center= 3.3D-16, 4.1D-19, -6.2D-01, r^2= 2.7D+00 433 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 434 ----- ------------ --------------- ----- ------------ --------------- 435 19 1.395012 3 H s 17 -1.395012 2 H s 436 7 -0.833804 1 O px 3 -0.329272 1 O px 437 438 Vector 8 Occ=0.000000D+00 E= 1.022734D+00 Symmetry=b1 439 MO Center= -1.6D-15, 1.5D-16, -4.7D-02, r^2= 1.4D+00 440 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 441 ----- ------------ --------------- ----- ------------ --------------- 442 16 0.838912 2 H s 18 -0.838912 3 H s 443 7 0.662617 1 O px 17 -0.459237 2 H s 444 19 0.459237 3 H s 12 0.343167 1 O dxz 445 446 Vector 9 Occ=0.000000D+00 E= 1.131842D+00 Symmetry=a1 447 MO Center= 1.6D-15, 3.5D-15, 2.0D-01, r^2= 1.6D+00 448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 449 ----- ------------ --------------- ----- ------------ --------------- 450 6 1.636694 1 O s 2 -0.921950 1 O s 451 9 0.708674 1 O pz 18 0.548807 3 H s 452 16 0.548807 2 H s 19 -0.474054 3 H s 453 17 -0.474054 2 H s 5 -0.419234 1 O pz 454 13 -0.387487 1 O dyy 15 -0.318052 1 O dzz 455 456 Vector 10 Occ=0.000000D+00 E= 1.167786D+00 Symmetry=b2 457 MO Center= -1.2D-16, -3.5D-15, 1.1D-01, r^2= 1.1D+00 458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 459 ----- ------------ --------------- ----- ------------ --------------- 460 8 1.036049 1 O py 4 -0.962745 1 O py 461 462 Vector 11 Occ=0.000000D+00 E= 1.171944D+00 Symmetry=a1 463 MO Center= 1.7D-15, -3.2D-16, -3.9D-02, r^2= 1.1D+00 464 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 465 ----- ------------ --------------- ----- ------------ --------------- 466 5 0.761011 1 O pz 18 0.661200 3 H s 467 16 0.661200 2 H s 6 -0.462714 1 O s 468 9 -0.370411 1 O pz 19 -0.357348 3 H s 469 17 -0.357348 2 H s 10 0.249351 1 O dxx 470 471 Vector 12 Occ=0.000000D+00 E= 1.380936D+00 Symmetry=b1 472 MO Center= -1.4D-15, -2.8D-32, 5.7D-02, r^2= 1.4D+00 473 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 474 ----- ------------ --------------- ----- ------------ --------------- 475 7 1.537091 1 O px 3 -1.037375 1 O px 476 17 0.915090 2 H s 19 -0.915090 3 H s 477 478 Vector 13 Occ=0.000000D+00 E= 1.434077D+00 Symmetry=a1 479 MO Center= -2.4D-16, 1.6D-16, -3.9D-01, r^2= 1.4D+00 480 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 481 ----- ------------ --------------- ----- ------------ --------------- 482 6 3.574399 1 O s 2 -1.418425 1 O s 483 9 -1.174649 1 O pz 17 -0.784923 2 H s 484 19 -0.784923 3 H s 10 -0.644454 1 O dxx 485 5 0.506383 1 O pz 15 -0.402327 1 O dzz 486 16 -0.323132 2 H s 18 -0.323132 3 H s 487 488 Vector 14 Occ=0.000000D+00 E= 2.020054D+00 Symmetry=a1 489 MO Center= 8.7D-19, 3.8D-18, 1.6D-01, r^2= 6.2D-01 490 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 491 ----- ------------ --------------- ----- ------------ --------------- 492 15 1.008815 1 O dzz 10 -0.580615 1 O dxx 493 13 -0.366779 1 O dyy 6 -0.227333 1 O s 494 495 Vector 15 Occ=0.000000D+00 E= 2.033721D+00 Symmetry=a2 496 MO Center= 5.1D-16, -1.4D-16, 1.2D-01, r^2= 6.1D-01 497 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 498 ----- ------------ --------------- ----- ------------ --------------- 499 11 1.732051 1 O dxy 500 501 502 center of mass 503 -------------- 504 x = 0.00000000 y = 0.00000000 z = 0.09751021 505 506 moments of inertia (a.u.) 507 ------------------ 508 2.193637940261 0.000000000000 0.000000000000 509 0.000000000000 6.315440625261 0.000000000000 510 0.000000000000 0.000000000000 4.121802685000 511 512 Mulliken analysis of the total density 513 -------------------------------------- 514 515 Atom Charge Shell Charges 516 ----------- ------ ------------------------------------------------------- 517 1 O 8 8.87 2.00 0.90 2.90 0.92 2.07 0.08 518 2 H 1 0.57 0.46 0.10 519 3 H 1 0.57 0.46 0.10 520 521 Multipole analysis of the density wrt the origin 522 ------------------------------------------------ 523 524 L x y z total open nuclear 525 - - - - ----- ---- ------- 526 0 0 0 0 0.000000 0.000000 10.000000 527 528 1 1 0 0 0.000000 0.000000 0.000000 529 1 0 1 0 0.000000 0.000000 0.000000 530 1 0 0 1 -0.875294 0.000000 0.000000 531 532 2 2 0 0 -3.071804 0.000000 4.089800 533 2 1 1 0 0.000000 0.000000 0.000000 534 2 1 0 1 0.000000 0.000000 0.000000 535 2 0 2 0 -5.372335 0.000000 0.000000 536 2 0 1 1 0.000000 0.000000 0.000000 537 2 0 0 2 -4.444599 0.000000 1.960718 538 539 540 Parallel integral file used 4 records with 0 large values 541 542 NWChem Gradients Module 543 ----------------------- 544 545 546 547 wavefunction = RHF 548 549 Using symmetry 550 551 552 RHF ENERGY GRADIENTS 553 554 atom coordinates gradient 555 x y z x y z 556 1 O 0.000000 0.000000 0.221400 0.000000 0.000000 0.014490 557 2 H -1.430000 0.000000 -0.885600 -0.007296 0.000000 -0.007245 558 3 H 1.430000 0.000000 -0.885600 0.007296 0.000000 -0.007245 559 560 ---------------------------------------- 561 | Time | 1-e(secs) | 2-e(secs) | 562 ---------------------------------------- 563 | CPU | 0.00 | 0.01 | 564 ---------------------------------------- 565 | WALL | 0.00 | 0.01 | 566 ---------------------------------------- 567 568 Task times cpu: 0.1s wall: 0.2s 569 Summary of allocated global arrays 570----------------------------------- 571 No active global arrays 572 573 574 575 GA Statistics for process 0 576 ------------------------------ 577 578 create destroy get put acc scatter gather read&inc 579calls: 329 329 1862 658 1050 0 0 98 580number of processes/call 1.19e+00 1.23e+00 1.10e+00 0.00e+00 0.00e+00 581bytes total: 9.19e+05 3.36e+05 1.66e+05 0.00e+00 0.00e+00 7.84e+02 582bytes remote: 1.08e+05 5.23e+04 3.57e+04 0.00e+00 0.00e+00 0.00e+00 583Max memory consumed for GA by this process: 26048 bytes 584MA_summarize_allocated_blocks: starting scan ... 585MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 586MA usage statistics: 587 588 allocation statistics: 589 heap stack 590 ---- ----- 591 current number of blocks 0 0 592 maximum number of blocks 19 29 593 current total bytes 0 0 594 maximum total bytes 1059848 22509336 595 maximum total K-bytes 1060 22510 596 maximum total M-bytes 2 23 597 598 599 NWChem Input Module 600 ------------------- 601 602 603 604 605 606 CITATION 607 -------- 608 Please cite the following reference when publishing 609 results obtained with NWChem: 610 611 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 612 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 613 E. Apra, T.L. Windus, W.A. de Jong 614 "NWChem: a comprehensive and scalable open-source 615 solution for large scale molecular simulations" 616 Comput. Phys. Commun. 181, 1477 (2010) 617 doi:10.1016/j.cpc.2010.04.018 618 619 AUTHORS & CONTRIBUTORS 620 ---------------------- 621 E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, 622 M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, 623 J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, 624 R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, 625 V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 626 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 627 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, 628 R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 629 D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 630 K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 631 B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, 632 X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, 633 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. 634 635 Total times cpu: 0.1s wall: 0.2s 636