1 argument 1 = oniom3.nw 2All connections between all procs tested: SUCCESS 3 4 5 6============================== echo of input deck ============================== 7echo 8start 9 10# Non-physical test of 3-layer ONIOM gradients 11 12# Gradients for CF2H2 using SCF 6-31g*/3-21g/sto-3g SCF for the 13# three levels of theory, and CF2H2/CFH3/CH4 for the three systems 14 15# The test run under Linux had 6 dp agreement between the numerical 16# and analytic derivatives. 17 18driver; clear; end 19 20geometry noautosym 21 C -0.4 -0.0 0.0 22 H -1.1 -0.9 0.0 23 H -1.1 0.9 0.0 24 F 0.3 0.0 -1.1 25 F 0.3 0.0 1.1 26end 27 28basis sto-3g 29 C library sto-3g 30 H library sto-3g 31 F library sto-3g 32end 33 34basis 3-21g 35 C library 3-21g 36 H library 3-21g 37 F library 3-21g 38end 39 40basis 6-31g* 41 C library 6-31g* 42 H library 6-31g* 43 F library 6-31g* 44end 45 46scf; print low geometry; thresh 1e-8; end 47 48oniom 49 high scf basis 6-31g* 50 medium scf basis 3-21g 51 low scf basis sto-3g 52 model 3 1 4 0.8 1 5 0.8 53 inter 4 1 5 0.8 54end 55 56task oniom gradient 57 58set tng:fivept t 59 60scf; print none; end 61 62task oniom gradient numerical 63 64 65================================================================================ 66 67 68 69 70 71 72 Northwest Computational Chemistry Package (NWChem) 6.3 73 ------------------------------------------------------ 74 75 76 Environmental Molecular Sciences Laboratory 77 Pacific Northwest National Laboratory 78 Richland, WA 99352 79 80 Copyright (c) 1994-2013 81 Pacific Northwest National Laboratory 82 Battelle Memorial Institute 83 84 NWChem is an open-source computational chemistry package 85 distributed under the terms of the 86 Educational Community License (ECL) 2.0 87 A copy of the license is included with this distribution 88 in the LICENSE.TXT file 89 90 ACKNOWLEDGMENT 91 -------------- 92 93 This software and its documentation were developed at the 94 EMSL at Pacific Northwest National Laboratory, a multiprogram 95 national laboratory, operated for the U.S. Department of Energy 96 by Battelle under Contract Number DE-AC05-76RL01830. Support 97 for this work was provided by the Department of Energy Office 98 of Biological and Environmental Research, Office of Basic 99 Energy Sciences, and the Office of Advanced Scientific Computing. 100 101 102 Job information 103 --------------- 104 105 hostname = g0 106 program = /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/../bin/LINUX64/nwchem 107 date = Mon Jun 23 19:00:58 2014 108 109 compiled = Mon_Jun_23_17:54:31_2014 110 source = /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort 111 nwchem branch = Development 112 nwchem revision = 25849 113 ga revision = 10497 114 input = oniom3.nw 115 prefix = oniom3. 116 data base = /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.db 117 status = startup 118 nproc = 8 119 time left = 26603s 120 121 122 123 Memory information 124 ------------------ 125 126 heap = 13107198 doubles = 100.0 Mbytes 127 stack = 13107195 doubles = 100.0 Mbytes 128 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 129 total = 52428793 doubles = 400.0 Mbytes 130 verify = yes 131 hardfail = no 132 133 134 Directory information 135 --------------------- 136 137 0 permanent = /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir 138 0 scratch = /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir 139 140 141 142 143 NWChem Input Module 144 ------------------- 145 146 147 148 Deleted DRIVER restart files 149 150 151 Scaling coordinates for geometry "geometry" by 1.889725989 152 (inverse scale = 0.529177249) 153 154 155 ------ 156 auto-z 157 ------ 158 Looking for out-of-plane bends 159 160 161 Geometry "geometry" -> "" 162 ------------------------- 163 164 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 165 166 No. Tag Charge X Y Z 167 ---- ---------------- ---------- -------------- -------------- -------------- 168 1 C 6.0000 -0.43076923 0.00000000 0.00000000 169 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 170 3 H 1.0000 -1.13076923 0.90000000 0.00000000 171 4 F 9.0000 0.26923077 0.00000000 -1.10000000 172 5 F 9.0000 0.26923077 0.00000000 1.10000000 173 174 Atomic Mass 175 ----------- 176 177 C 12.000000 178 H 1.007825 179 F 18.998400 180 181 182 Effective nuclear repulsion energy (a.u.) 78.7287801280 183 184 Nuclear Dipole moment (a.u.) 185 ---------------------------- 186 X Y Z 187 ---------------- ---------------- ---------------- 188 0.0000000000 0.0000000000 0.0000000000 189 190 191 192 Z-matrix (autoz) 193 -------- 194 195 Units are Angstrom for bonds and degrees for angles 196 197 Type Name I J K L M Value 198 ----------- -------- ----- ----- ----- ----- ----- ---------- 199 1 Stretch 1 2 1.14018 200 2 Stretch 1 3 1.14018 201 3 Stretch 1 4 1.30384 202 4 Stretch 1 5 1.30384 203 5 Bend 2 1 3 104.25003 204 6 Bend 2 1 4 109.24509 205 7 Bend 2 1 5 109.24509 206 8 Bend 3 1 4 109.24509 207 9 Bend 3 1 5 109.24509 208 10 Bend 4 1 5 115.05762 209 210 211 XYZ format geometry 212 ------------------- 213 5 214 geometry 215 C -0.43076923 0.00000000 0.00000000 216 H -1.13076923 -0.90000000 0.00000000 217 H -1.13076923 0.90000000 0.00000000 218 F 0.26923077 0.00000000 -1.10000000 219 F 0.26923077 0.00000000 1.10000000 220 221 ============================================================================== 222 internuclear distances 223 ------------------------------------------------------------------------------ 224 center one | center two | atomic units | angstroms 225 ------------------------------------------------------------------------------ 226 2 H | 1 C | 2.15462 | 1.14018 227 3 H | 1 C | 2.15462 | 1.14018 228 4 F | 1 C | 2.46390 | 1.30384 229 5 F | 1 C | 2.46390 | 1.30384 230 ------------------------------------------------------------------------------ 231 number of included internuclear distances: 4 232 ============================================================================== 233 234 235 236 ============================================================================== 237 internuclear angles 238 ------------------------------------------------------------------------------ 239 center 1 | center 2 | center 3 | degrees 240 ------------------------------------------------------------------------------ 241 2 H | 1 C | 3 H | 104.25 242 2 H | 1 C | 4 F | 109.25 243 2 H | 1 C | 5 F | 109.25 244 3 H | 1 C | 4 F | 109.25 245 3 H | 1 C | 5 F | 109.25 246 4 F | 1 C | 5 F | 115.06 247 ------------------------------------------------------------------------------ 248 number of included internuclear angles: 6 249 ============================================================================== 250 251 252 253 library name resolved from: environment 254 library file name is: < 255 /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/../src/basis/libraries/> 256 257 Basis "sto-3g" -> "" (cartesian) 258 ----- 259 C (Carbon) 260 ---------- 261 Exponent Coefficients 262 -------------- --------------------------------------------------------- 263 1 S 7.16168370E+01 0.154329 264 1 S 1.30450960E+01 0.535328 265 1 S 3.53051220E+00 0.444635 266 267 2 S 2.94124940E+00 -0.099967 268 2 S 6.83483100E-01 0.399513 269 2 S 2.22289900E-01 0.700115 270 271 3 P 2.94124940E+00 0.155916 272 3 P 6.83483100E-01 0.607684 273 3 P 2.22289900E-01 0.391957 274 275 H (Hydrogen) 276 ------------ 277 Exponent Coefficients 278 -------------- --------------------------------------------------------- 279 1 S 3.42525091E+00 0.154329 280 1 S 6.23913730E-01 0.535328 281 1 S 1.68855400E-01 0.444635 282 283 F (Fluorine) 284 ------------ 285 Exponent Coefficients 286 -------------- --------------------------------------------------------- 287 1 S 1.66679130E+02 0.154329 288 1 S 3.03608120E+01 0.535328 289 1 S 8.21682070E+00 0.444635 290 291 2 S 6.46480320E+00 -0.099967 292 2 S 1.50228120E+00 0.399513 293 2 S 4.88588500E-01 0.700115 294 295 3 P 6.46480320E+00 0.155916 296 3 P 1.50228120E+00 0.607684 297 3 P 4.88588500E-01 0.391957 298 299 300 301 Summary of "sto-3g" -> "" (cartesian) 302 ------------------------------------------------------------------------------ 303 Tag Description Shells Functions and Types 304 ---------------- ------------------------------ ------ --------------------- 305 C sto-3g 3 5 2s1p 306 H sto-3g 1 1 1s 307 F sto-3g 3 5 2s1p 308 309 310 library name resolved from: environment 311 library file name is: < 312 /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/../src/basis/libraries/> 313 314 Basis "3-21g" -> "" (cartesian) 315 ----- 316 C (Carbon) 317 ---------- 318 Exponent Coefficients 319 -------------- --------------------------------------------------------- 320 1 S 1.72256000E+02 0.061767 321 1 S 2.59109000E+01 0.358794 322 1 S 5.53335000E+00 0.700713 323 324 2 S 3.66498000E+00 -0.395897 325 2 S 7.70545000E-01 1.215840 326 327 3 P 3.66498000E+00 0.236460 328 3 P 7.70545000E-01 0.860619 329 330 4 S 1.95857000E-01 1.000000 331 332 5 P 1.95857000E-01 1.000000 333 334 H (Hydrogen) 335 ------------ 336 Exponent Coefficients 337 -------------- --------------------------------------------------------- 338 1 S 5.44717800E+00 0.156285 339 1 S 8.24547000E-01 0.904691 340 341 2 S 1.83192000E-01 1.000000 342 343 F (Fluorine) 344 ------------ 345 Exponent Coefficients 346 -------------- --------------------------------------------------------- 347 1 S 4.13801000E+02 0.058548 348 1 S 6.22446000E+01 0.349308 349 1 S 1.34340000E+01 0.709632 350 351 2 S 9.77759000E+00 -0.407327 352 2 S 2.08617000E+00 1.223140 353 354 3 P 9.77759000E+00 0.246680 355 3 P 2.08617000E+00 0.852321 356 357 4 S 4.82383000E-01 1.000000 358 359 5 P 4.82383000E-01 1.000000 360 361 362 363 Summary of "3-21g" -> "" (cartesian) 364 ------------------------------------------------------------------------------ 365 Tag Description Shells Functions and Types 366 ---------------- ------------------------------ ------ --------------------- 367 C 3-21g 5 9 3s2p 368 H 3-21g 2 2 2s 369 F 3-21g 5 9 3s2p 370 371 372 library name resolved from: environment 373 library file name is: < 374 /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/../src/basis/libraries/> 375 376 Basis "6-31g*" -> "" (cartesian) 377 ----- 378 C (Carbon) 379 ---------- 380 Exponent Coefficients 381 -------------- --------------------------------------------------------- 382 1 S 3.04752490E+03 0.001835 383 1 S 4.57369510E+02 0.014037 384 1 S 1.03948690E+02 0.068843 385 1 S 2.92101550E+01 0.232184 386 1 S 9.28666300E+00 0.467941 387 1 S 3.16392700E+00 0.362312 388 389 2 S 7.86827240E+00 -0.119332 390 2 S 1.88128850E+00 -0.160854 391 2 S 5.44249300E-01 1.143456 392 393 3 P 7.86827240E+00 0.068999 394 3 P 1.88128850E+00 0.316424 395 3 P 5.44249300E-01 0.744308 396 397 4 S 1.68714400E-01 1.000000 398 399 5 P 1.68714400E-01 1.000000 400 401 6 D 8.00000000E-01 1.000000 402 403 H (Hydrogen) 404 ------------ 405 Exponent Coefficients 406 -------------- --------------------------------------------------------- 407 1 S 1.87311370E+01 0.033495 408 1 S 2.82539370E+00 0.234727 409 1 S 6.40121700E-01 0.813757 410 411 2 S 1.61277800E-01 1.000000 412 413 F (Fluorine) 414 ------------ 415 Exponent Coefficients 416 -------------- --------------------------------------------------------- 417 1 S 7.00171309E+03 0.001820 418 1 S 1.05136609E+03 0.013916 419 1 S 2.39285690E+02 0.068405 420 1 S 6.73974453E+01 0.233186 421 1 S 2.15199573E+01 0.471267 422 1 S 7.40310130E+00 0.356619 423 424 2 S 2.08479528E+01 -0.108507 425 2 S 4.80830834E+00 -0.146452 426 2 S 1.34406986E+00 1.128689 427 428 3 P 2.08479528E+01 0.071629 429 3 P 4.80830834E+00 0.345912 430 3 P 1.34406986E+00 0.722470 431 432 4 S 3.58151393E-01 1.000000 433 434 5 P 3.58151393E-01 1.000000 435 436 6 D 8.00000000E-01 1.000000 437 438 439 440 Summary of "6-31g*" -> "" (cartesian) 441 ------------------------------------------------------------------------------ 442 Tag Description Shells Functions and Types 443 ---------------- ------------------------------ ------ --------------------- 444 C 6-31g* 6 15 3s2p1d 445 H 6-31g* 2 2 2s 446 F 6-31g* 6 15 3s2p1d 447 448 449 NWChem ONIOM Module 450 ------------------- 451 452 453 Theory 454 ------ 455 high theory=scf basis="6-31g*" 456 medium theory=scf basis="3-21g" 457 low theory=scf basis="sto-3g" 458 459 Vectors 460 ------- 461 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 462 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 463 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 464 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 465 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 466 467 Geometry 468 -------- 469 real 5 atoms with charge 0.0000 470 inter 4 atoms with charge 0.0000 471 Bonds between intermediate and real 472 1 5 0.80 "H oniom" 473 model 3 atoms with charge 0.0000 474 Bonds between model and real/intermediate 475 1 4 0.80 "H oniom" 476 1 5 0.80 "H oniom" 477 478 Making model geometry 479 480 481 482 Geometry "oniom model" -> "oniom model" 483 --------------------------------------- 484 485 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 486 487 No. Tag Charge X Y Z 488 ---- ---------------- ---------- -------------- -------------- -------------- 489 1 C 6.0000 -0.43076923 0.00000000 0.00000000 490 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 491 3 H 1.0000 -1.13076923 0.90000000 0.00000000 492 4 H oniom 1.0000 0.12923077 0.00000000 -0.88000000 493 5 H oniom 1.0000 0.12923077 0.00000000 0.88000000 494 495 Atomic Mass 496 ----------- 497 498 C 12.000000 499 H 1.007825 500 H oniom 18.998400 501 502 503 Effective nuclear repulsion energy (a.u.) 78.7287801280 504 505 Nuclear Dipole moment (a.u.) 506 ---------------------------- 507 X Y Z 508 ---------------- ---------------- ---------------- 509 0.0000000000 0.0000000000 0.0000000000 510 511 512 513 Z-matrix (autoz) 514 -------- 515 516 Units are Angstrom for bonds and degrees for angles 517 518 Type Name I J K L M Value 519 ----------- -------- ----- ----- ----- ----- ----- ---------- 520 1 Stretch 1 2 1.14018 521 2 Stretch 1 3 1.14018 522 3 Stretch 1 4 1.04307 523 4 Stretch 1 5 1.04307 524 5 Bend 2 1 3 104.25003 525 6 Bend 2 1 4 109.24509 526 7 Bend 2 1 5 109.24509 527 8 Bend 3 1 4 109.24509 528 9 Bend 3 1 5 109.24509 529 10 Bend 4 1 5 115.05762 530 531 532 Making intermediate geometry 533 534 535 536 Geometry "oniom inter" -> "oniom inter" 537 --------------------------------------- 538 539 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 540 541 No. Tag Charge X Y Z 542 ---- ---------------- ---------- -------------- -------------- -------------- 543 1 C 6.0000 -0.43076923 0.00000000 0.00000000 544 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 545 3 H 1.0000 -1.13076923 0.90000000 0.00000000 546 4 F 9.0000 0.26923077 0.00000000 -1.10000000 547 5 H oniom 1.0000 0.12923077 0.00000000 0.88000000 548 549 Atomic Mass 550 ----------- 551 552 C 12.000000 553 H 1.007825 554 F 18.998400 555 H oniom 18.998400 556 557 558 Effective nuclear repulsion energy (a.u.) 78.7287801280 559 560 Nuclear Dipole moment (a.u.) 561 ---------------------------- 562 X Y Z 563 ---------------- ---------------- ---------------- 564 0.0000000000 0.0000000000 0.0000000000 565 566 567 568 Z-matrix (autoz) 569 -------- 570 571 Units are Angstrom for bonds and degrees for angles 572 573 Type Name I J K L M Value 574 ----------- -------- ----- ----- ----- ----- ----- ---------- 575 1 Stretch 1 2 1.14018 576 2 Stretch 1 3 1.14018 577 3 Stretch 1 4 1.30384 578 4 Stretch 1 5 1.04307 579 5 Bend 2 1 3 104.25003 580 6 Bend 2 1 4 109.24509 581 7 Bend 2 1 5 109.24509 582 8 Bend 3 1 4 109.24509 583 9 Bend 3 1 5 109.24509 584 10 Bend 4 1 5 115.05762 585 586 ONIOM LOW+REAL 587 -------------- 588 NWChem SCF Module 589 ----------------- 590 591 592 593 ao basis = "sto-3g" 594 functions = 17 595 atoms = 5 596 closed shells = 13 597 open shells = 0 598 charge = 0.00 599 wavefunction = RHF 600 input vectors = atomic 601 output vectors = /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 602 use symmetry = F 603 symmetry adapt = F 604 605 606 607 Geometry "geometry" -> "geometry" 608 --------------------------------- 609 610 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 611 612 No. Tag Charge X Y Z 613 ---- ---------------- ---------- -------------- -------------- -------------- 614 1 C 6.0000 -0.43076923 0.00000000 0.00000000 615 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 616 3 H 1.0000 -1.13076923 0.90000000 0.00000000 617 4 F 9.0000 0.26923077 0.00000000 -1.10000000 618 5 F 9.0000 0.26923077 0.00000000 1.10000000 619 620 Atomic Mass 621 ----------- 622 623 C 12.000000 624 H 1.007825 625 F 18.998400 626 627 628 Effective nuclear repulsion energy (a.u.) 78.7287801280 629 630 Nuclear Dipole moment (a.u.) 631 ---------------------------- 632 X Y Z 633 ---------------- ---------------- ---------------- 634 0.0000000000 0.0000000000 0.0000000000 635 636 637 638 Z-matrix (autoz) 639 -------- 640 641 Units are Angstrom for bonds and degrees for angles 642 643 Type Name I J K L M Value 644 ----------- -------- ----- ----- ----- ----- ----- ---------- 645 1 Stretch 1 2 1.14018 646 2 Stretch 1 3 1.14018 647 3 Stretch 1 4 1.30384 648 4 Stretch 1 5 1.30384 649 5 Bend 2 1 3 104.25003 650 6 Bend 2 1 4 109.24509 651 7 Bend 2 1 5 109.24509 652 8 Bend 3 1 4 109.24509 653 9 Bend 3 1 5 109.24509 654 10 Bend 4 1 5 115.05762 655 656 657 658 Forming initial guess at 0.2s 659 660 661 Starting SCF solution at 0.2s 662 663 664 665 Final RHF results 666 ------------------ 667 668 Total SCF energy = -234.612326325658 669 One-electron energy = -484.884326823034 670 Two-electron energy = 171.543220369339 671 Nuclear repulsion energy = 78.728780128037 672 673 Time for solution = 0.0s 674 675 676 NWChem Gradients Module 677 ----------------------- 678 679 680 681 Geometry "geometry" -> "geometry" 682 --------------------------------- 683 684 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 685 686 No. Tag Charge X Y Z 687 ---- ---------------- ---------- -------------- -------------- -------------- 688 1 C 6.0000 -0.43076923 0.00000000 0.00000000 689 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 690 3 H 1.0000 -1.13076923 0.90000000 0.00000000 691 4 F 9.0000 0.26923077 0.00000000 -1.10000000 692 5 F 9.0000 0.26923077 0.00000000 1.10000000 693 694 Atomic Mass 695 ----------- 696 697 C 12.000000 698 H 1.007825 699 F 18.998400 700 701 702 Effective nuclear repulsion energy (a.u.) 78.7287801280 703 704 Nuclear Dipole moment (a.u.) 705 ---------------------------- 706 X Y Z 707 ---------------- ---------------- ---------------- 708 0.0000000000 0.0000000000 0.0000000000 709 710 711 712 Z-matrix (autoz) 713 -------- 714 715 Units are Angstrom for bonds and degrees for angles 716 717 Type Name I J K L M Value 718 ----------- -------- ----- ----- ----- ----- ----- ---------- 719 1 Stretch 1 2 1.14018 720 2 Stretch 1 3 1.14018 721 3 Stretch 1 4 1.30384 722 4 Stretch 1 5 1.30384 723 5 Bend 2 1 3 104.25003 724 6 Bend 2 1 4 109.24509 725 7 Bend 2 1 5 109.24509 726 8 Bend 3 1 4 109.24509 727 9 Bend 3 1 5 109.24509 728 10 Bend 4 1 5 115.05762 729 730 731 732 RHF ENERGY GRADIENTS 733 734 atom coordinates gradient 735 x y z x y z 736 1 C -0.814036 0.000000 0.000000 0.148513 -0.000000 -0.000000 737 2 H -2.136844 -1.700753 0.000000 -0.013567 -0.011205 0.000000 738 3 H -2.136844 1.700753 0.000000 -0.013567 0.011205 0.000000 739 4 F 0.508772 0.000000 -2.078699 -0.060690 0.000000 0.070764 740 5 F 0.508772 0.000000 2.078699 -0.060690 0.000000 -0.070764 741 742 ONIOM LOW+MODEL 743 --------------- 744 NWChem SCF Module 745 ----------------- 746 747 748 749 ao basis = "sto-3g" 750 functions = 9 751 atoms = 5 752 closed shells = 5 753 open shells = 0 754 charge = 0.00 755 wavefunction = RHF 756 input vectors = atomic 757 output vectors = /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lmmos 758 use symmetry = F 759 symmetry adapt = F 760 761 762 763 Geometry "geometry" -> "oniom model" 764 ------------------------------------ 765 766 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 767 768 No. Tag Charge X Y Z 769 ---- ---------------- ---------- -------------- -------------- -------------- 770 1 C 6.0000 -0.43076923 0.00000000 0.00000000 771 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 772 3 H 1.0000 -1.13076923 0.90000000 0.00000000 773 4 H oniom 1.0000 0.12923077 0.00000000 -0.88000000 774 5 H oniom 1.0000 0.12923077 0.00000000 0.88000000 775 776 Atomic Mass 777 ----------- 778 779 C 12.000000 780 H 1.007825 781 H oniom 18.998400 782 783 784 Effective nuclear repulsion energy (a.u.) 13.4404797510 785 786 Nuclear Dipole moment (a.u.) 787 ---------------------------- 788 X Y Z 789 ---------------- ---------------- ---------------- 790 -8.6694813815 0.0000000000 0.0000000000 791 792 793 794 Z-matrix (autoz) 795 -------- 796 797 Units are Angstrom for bonds and degrees for angles 798 799 Type Name I J K L M Value 800 ----------- -------- ----- ----- ----- ----- ----- ---------- 801 1 Stretch 1 2 1.14018 802 2 Stretch 1 3 1.14018 803 3 Stretch 1 4 1.04307 804 4 Stretch 1 5 1.04307 805 5 Bend 2 1 3 104.25003 806 6 Bend 2 1 4 109.24509 807 7 Bend 2 1 5 109.24509 808 8 Bend 3 1 4 109.24509 809 9 Bend 3 1 5 109.24509 810 10 Bend 4 1 5 115.05762 811 812 813 814 Forming initial guess at 0.3s 815 816 817 Starting SCF solution at 0.3s 818 819 820 821 Final RHF results 822 ------------------ 823 824 Total SCF energy = -39.717479865280 825 One-electron energy = -79.332232549707 826 Two-electron energy = 26.174272933465 827 Nuclear repulsion energy = 13.440479750962 828 829 Time for solution = 0.0s 830 831 832 NWChem Gradients Module 833 ----------------------- 834 835 836 837 Geometry "geometry" -> "oniom model" 838 ------------------------------------ 839 840 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 841 842 No. Tag Charge X Y Z 843 ---- ---------------- ---------- -------------- -------------- -------------- 844 1 C 6.0000 -0.43076923 0.00000000 0.00000000 845 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 846 3 H 1.0000 -1.13076923 0.90000000 0.00000000 847 4 H oniom 1.0000 0.12923077 0.00000000 -0.88000000 848 5 H oniom 1.0000 0.12923077 0.00000000 0.88000000 849 850 Atomic Mass 851 ----------- 852 853 C 12.000000 854 H 1.007825 855 H oniom 18.998400 856 857 858 Effective nuclear repulsion energy (a.u.) 13.4404797510 859 860 Nuclear Dipole moment (a.u.) 861 ---------------------------- 862 X Y Z 863 ---------------- ---------------- ---------------- 864 -8.6694813815 0.0000000000 0.0000000000 865 866 867 868 Z-matrix (autoz) 869 -------- 870 871 Units are Angstrom for bonds and degrees for angles 872 873 Type Name I J K L M Value 874 ----------- -------- ----- ----- ----- ----- ----- ---------- 875 1 Stretch 1 2 1.14018 876 2 Stretch 1 3 1.14018 877 3 Stretch 1 4 1.04307 878 4 Stretch 1 5 1.04307 879 5 Bend 2 1 3 104.25003 880 6 Bend 2 1 4 109.24509 881 7 Bend 2 1 5 109.24509 882 8 Bend 3 1 4 109.24509 883 9 Bend 3 1 5 109.24509 884 10 Bend 4 1 5 115.05762 885 886 887 888 RHF ENERGY GRADIENTS 889 890 atom coordinates gradient 891 x y z x y z 892 1 C -0.814036 0.000000 0.000000 0.121305 0.000000 -0.000000 893 2 H -2.136844 -1.700753 0.000000 -0.032798 -0.031428 0.000000 894 3 H -2.136844 1.700753 0.000000 -0.032798 0.031428 0.000000 895 4 H on 0.244211 0.000000 -1.662959 -0.027854 -0.000000 0.029610 896 5 H on 0.244211 0.000000 1.662959 -0.027854 -0.000000 -0.029610 897 898 ONIOM HIGH+MODEL 899 ---------------- 900 NWChem SCF Module 901 ----------------- 902 903 904 905 ao basis = "6-31g*" 906 functions = 23 907 atoms = 5 908 closed shells = 5 909 open shells = 0 910 charge = 0.00 911 wavefunction = RHF 912 input vectors = atomic 913 output vectors = /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 914 use symmetry = F 915 symmetry adapt = F 916 917 918 919 Geometry "geometry" -> "oniom model" 920 ------------------------------------ 921 922 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 923 924 No. Tag Charge X Y Z 925 ---- ---------------- ---------- -------------- -------------- -------------- 926 1 C 6.0000 -0.43076923 0.00000000 0.00000000 927 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 928 3 H 1.0000 -1.13076923 0.90000000 0.00000000 929 4 H oniom 1.0000 0.12923077 0.00000000 -0.88000000 930 5 H oniom 1.0000 0.12923077 0.00000000 0.88000000 931 932 Atomic Mass 933 ----------- 934 935 C 12.000000 936 H 1.007825 937 H oniom 18.998400 938 939 940 Effective nuclear repulsion energy (a.u.) 13.4404797510 941 942 Nuclear Dipole moment (a.u.) 943 ---------------------------- 944 X Y Z 945 ---------------- ---------------- ---------------- 946 -8.6694813815 0.0000000000 0.0000000000 947 948 949 950 Z-matrix (autoz) 951 -------- 952 953 Units are Angstrom for bonds and degrees for angles 954 955 Type Name I J K L M Value 956 ----------- -------- ----- ----- ----- ----- ----- ---------- 957 1 Stretch 1 2 1.14018 958 2 Stretch 1 3 1.14018 959 3 Stretch 1 4 1.04307 960 4 Stretch 1 5 1.04307 961 5 Bend 2 1 3 104.25003 962 6 Bend 2 1 4 109.24509 963 7 Bend 2 1 5 109.24509 964 8 Bend 3 1 4 109.24509 965 9 Bend 3 1 5 109.24509 966 10 Bend 4 1 5 115.05762 967 968 969 970 Forming initial guess at 0.4s 971 972 973 Starting SCF solution at 0.4s 974 975 976 977 Final RHF results 978 ------------------ 979 980 Total SCF energy = -40.188229711141 981 One-electron energy = -79.685338305693 982 Two-electron energy = 26.056628843590 983 Nuclear repulsion energy = 13.440479750962 984 985 Time for solution = 0.0s 986 987 988 NWChem Gradients Module 989 ----------------------- 990 991 992 993 Geometry "geometry" -> "oniom model" 994 ------------------------------------ 995 996 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 997 998 No. Tag Charge X Y Z 999 ---- ---------------- ---------- -------------- -------------- -------------- 1000 1 C 6.0000 -0.43076923 0.00000000 0.00000000 1001 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 1002 3 H 1.0000 -1.13076923 0.90000000 0.00000000 1003 4 H oniom 1.0000 0.12923077 0.00000000 -0.88000000 1004 5 H oniom 1.0000 0.12923077 0.00000000 0.88000000 1005 1006 Atomic Mass 1007 ----------- 1008 1009 C 12.000000 1010 H 1.007825 1011 H oniom 18.998400 1012 1013 1014 Effective nuclear repulsion energy (a.u.) 13.4404797510 1015 1016 Nuclear Dipole moment (a.u.) 1017 ---------------------------- 1018 X Y Z 1019 ---------------- ---------------- ---------------- 1020 -8.6694813815 0.0000000000 0.0000000000 1021 1022 1023 1024 Z-matrix (autoz) 1025 -------- 1026 1027 Units are Angstrom for bonds and degrees for angles 1028 1029 Type Name I J K L M Value 1030 ----------- -------- ----- ----- ----- ----- ----- ---------- 1031 1 Stretch 1 2 1.14018 1032 2 Stretch 1 3 1.14018 1033 3 Stretch 1 4 1.04307 1034 4 Stretch 1 5 1.04307 1035 5 Bend 2 1 3 104.25003 1036 6 Bend 2 1 4 109.24509 1037 7 Bend 2 1 5 109.24509 1038 8 Bend 3 1 4 109.24509 1039 9 Bend 3 1 5 109.24509 1040 10 Bend 4 1 5 115.05762 1041 1042 1043 1044 RHF ENERGY GRADIENTS 1045 1046 atom coordinates gradient 1047 x y z x y z 1048 1 C -0.814036 0.000000 0.000000 0.089748 0.000000 0.000000 1049 2 H -2.136844 -1.700753 0.000000 -0.023740 -0.022992 0.000000 1050 3 H -2.136844 1.700753 0.000000 -0.023740 0.022992 0.000000 1051 4 H on 0.244211 0.000000 -1.662959 -0.021134 0.000000 0.022961 1052 5 H on 0.244211 0.000000 1.662959 -0.021134 0.000000 -0.022961 1053 1054 ONIOM LOW+INTER 1055 --------------- 1056 NWChem SCF Module 1057 ----------------- 1058 1059 1060 1061 ao basis = "sto-3g" 1062 functions = 13 1063 atoms = 5 1064 closed shells = 9 1065 open shells = 0 1066 charge = 0.00 1067 wavefunction = RHF 1068 input vectors = atomic 1069 output vectors = /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 1070 use symmetry = F 1071 symmetry adapt = F 1072 1073 1074 1075 Geometry "geometry" -> "oniom inter" 1076 ------------------------------------ 1077 1078 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1079 1080 No. Tag Charge X Y Z 1081 ---- ---------------- ---------- -------------- -------------- -------------- 1082 1 C 6.0000 -0.43076923 0.00000000 0.00000000 1083 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 1084 3 H 1.0000 -1.13076923 0.90000000 0.00000000 1085 4 F 9.0000 0.26923077 0.00000000 -1.10000000 1086 5 H oniom 1.0000 0.12923077 0.00000000 0.88000000 1087 1088 Atomic Mass 1089 ----------- 1090 1091 C 12.000000 1092 H 1.007825 1093 F 18.998400 1094 H oniom 18.998400 1095 1096 1097 Effective nuclear repulsion energy (a.u.) 38.5919842295 1098 1099 Nuclear Dipole moment (a.u.) 1100 ---------------------------- 1101 X Y Z 1102 ---------------- ---------------- ---------------- 1103 -4.3347406907 0.0000000000 -17.0453284170 1104 1105 1106 1107 Z-matrix (autoz) 1108 -------- 1109 1110 Units are Angstrom for bonds and degrees for angles 1111 1112 Type Name I J K L M Value 1113 ----------- -------- ----- ----- ----- ----- ----- ---------- 1114 1 Stretch 1 2 1.14018 1115 2 Stretch 1 3 1.14018 1116 3 Stretch 1 4 1.30384 1117 4 Stretch 1 5 1.04307 1118 5 Bend 2 1 3 104.25003 1119 6 Bend 2 1 4 109.24509 1120 7 Bend 2 1 5 109.24509 1121 8 Bend 3 1 4 109.24509 1122 9 Bend 3 1 5 109.24509 1123 10 Bend 4 1 5 115.05762 1124 1125 1126 1127 Forming initial guess at 0.4s 1128 1129 1130 Starting SCF solution at 0.5s 1131 1132 1133 1134 Final RHF results 1135 ------------------ 1136 1137 Total SCF energy = -137.155222632619 1138 One-electron energy = -267.292172174653 1139 Two-electron energy = 91.544965312552 1140 Nuclear repulsion energy = 38.591984229482 1141 1142 Time for solution = 0.0s 1143 1144 1145 NWChem Gradients Module 1146 ----------------------- 1147 1148 1149 1150 Geometry "geometry" -> "oniom inter" 1151 ------------------------------------ 1152 1153 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1154 1155 No. Tag Charge X Y Z 1156 ---- ---------------- ---------- -------------- -------------- -------------- 1157 1 C 6.0000 -0.43076923 0.00000000 0.00000000 1158 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 1159 3 H 1.0000 -1.13076923 0.90000000 0.00000000 1160 4 F 9.0000 0.26923077 0.00000000 -1.10000000 1161 5 H oniom 1.0000 0.12923077 0.00000000 0.88000000 1162 1163 Atomic Mass 1164 ----------- 1165 1166 C 12.000000 1167 H 1.007825 1168 F 18.998400 1169 H oniom 18.998400 1170 1171 1172 Effective nuclear repulsion energy (a.u.) 38.5919842295 1173 1174 Nuclear Dipole moment (a.u.) 1175 ---------------------------- 1176 X Y Z 1177 ---------------- ---------------- ---------------- 1178 -4.3347406907 0.0000000000 -17.0453284170 1179 1180 1181 1182 Z-matrix (autoz) 1183 -------- 1184 1185 Units are Angstrom for bonds and degrees for angles 1186 1187 Type Name I J K L M Value 1188 ----------- -------- ----- ----- ----- ----- ----- ---------- 1189 1 Stretch 1 2 1.14018 1190 2 Stretch 1 3 1.14018 1191 3 Stretch 1 4 1.30384 1192 4 Stretch 1 5 1.04307 1193 5 Bend 2 1 3 104.25003 1194 6 Bend 2 1 4 109.24509 1195 7 Bend 2 1 5 109.24509 1196 8 Bend 3 1 4 109.24509 1197 9 Bend 3 1 5 109.24509 1198 10 Bend 4 1 5 115.05762 1199 1200 1201 1202 RHF ENERGY GRADIENTS 1203 1204 atom coordinates gradient 1205 x y z x y z 1206 1 C -0.814036 0.000000 0.000000 0.139120 -0.000000 -0.020751 1207 2 H -2.136844 -1.700753 0.000000 -0.021170 -0.021719 -0.007831 1208 3 H -2.136844 1.700753 0.000000 -0.021170 0.021719 -0.007831 1209 4 F 0.508772 0.000000 -2.078699 -0.064596 0.000000 0.081287 1210 5 H on 0.244211 0.000000 1.662959 -0.032184 0.000000 -0.044875 1211 1212 ONIOM MEDIUM+INTER 1213 ------------------ 1214 NWChem SCF Module 1215 ----------------- 1216 1217 1218 1219 ao basis = "3-21g" 1220 functions = 24 1221 atoms = 5 1222 closed shells = 9 1223 open shells = 0 1224 charge = 0.00 1225 wavefunction = RHF 1226 input vectors = atomic 1227 output vectors = /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 1228 use symmetry = F 1229 symmetry adapt = F 1230 1231 1232 1233 Geometry "geometry" -> "oniom inter" 1234 ------------------------------------ 1235 1236 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1237 1238 No. Tag Charge X Y Z 1239 ---- ---------------- ---------- -------------- -------------- -------------- 1240 1 C 6.0000 -0.43076923 0.00000000 0.00000000 1241 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 1242 3 H 1.0000 -1.13076923 0.90000000 0.00000000 1243 4 F 9.0000 0.26923077 0.00000000 -1.10000000 1244 5 H oniom 1.0000 0.12923077 0.00000000 0.88000000 1245 1246 Atomic Mass 1247 ----------- 1248 1249 C 12.000000 1250 H 1.007825 1251 F 18.998400 1252 H oniom 18.998400 1253 1254 1255 Effective nuclear repulsion energy (a.u.) 38.5919842295 1256 1257 Nuclear Dipole moment (a.u.) 1258 ---------------------------- 1259 X Y Z 1260 ---------------- ---------------- ---------------- 1261 -4.3347406907 0.0000000000 -17.0453284170 1262 1263 1264 1265 Z-matrix (autoz) 1266 -------- 1267 1268 Units are Angstrom for bonds and degrees for angles 1269 1270 Type Name I J K L M Value 1271 ----------- -------- ----- ----- ----- ----- ----- ---------- 1272 1 Stretch 1 2 1.14018 1273 2 Stretch 1 3 1.14018 1274 3 Stretch 1 4 1.30384 1275 4 Stretch 1 5 1.04307 1276 5 Bend 2 1 3 104.25003 1277 6 Bend 2 1 4 109.24509 1278 7 Bend 2 1 5 109.24509 1279 8 Bend 3 1 4 109.24509 1280 9 Bend 3 1 5 109.24509 1281 10 Bend 4 1 5 115.05762 1282 1283 1284 1285 Forming initial guess at 0.5s 1286 1287 1288 Starting SCF solution at 0.5s 1289 1290 1291 1292 Final RHF results 1293 ------------------ 1294 1295 Total SCF energy = -138.267828959958 1296 One-electron energy = -267.670122934395 1297 Two-electron energy = 90.810309744955 1298 Nuclear repulsion energy = 38.591984229482 1299 1300 Time for solution = 0.0s 1301 1302 1303 NWChem Gradients Module 1304 ----------------------- 1305 1306 1307 1308 Geometry "geometry" -> "oniom inter" 1309 ------------------------------------ 1310 1311 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1312 1313 No. Tag Charge X Y Z 1314 ---- ---------------- ---------- -------------- -------------- -------------- 1315 1 C 6.0000 -0.43076923 0.00000000 0.00000000 1316 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 1317 3 H 1.0000 -1.13076923 0.90000000 0.00000000 1318 4 F 9.0000 0.26923077 0.00000000 -1.10000000 1319 5 H oniom 1.0000 0.12923077 0.00000000 0.88000000 1320 1321 Atomic Mass 1322 ----------- 1323 1324 C 12.000000 1325 H 1.007825 1326 F 18.998400 1327 H oniom 18.998400 1328 1329 1330 Effective nuclear repulsion energy (a.u.) 38.5919842295 1331 1332 Nuclear Dipole moment (a.u.) 1333 ---------------------------- 1334 X Y Z 1335 ---------------- ---------------- ---------------- 1336 -4.3347406907 0.0000000000 -17.0453284170 1337 1338 1339 1340 Z-matrix (autoz) 1341 -------- 1342 1343 Units are Angstrom for bonds and degrees for angles 1344 1345 Type Name I J K L M Value 1346 ----------- -------- ----- ----- ----- ----- ----- ---------- 1347 1 Stretch 1 2 1.14018 1348 2 Stretch 1 3 1.14018 1349 3 Stretch 1 4 1.30384 1350 4 Stretch 1 5 1.04307 1351 5 Bend 2 1 3 104.25003 1352 6 Bend 2 1 4 109.24509 1353 7 Bend 2 1 5 109.24509 1354 8 Bend 3 1 4 109.24509 1355 9 Bend 3 1 5 109.24509 1356 10 Bend 4 1 5 115.05762 1357 1358 1359 1360 RHF ENERGY GRADIENTS 1361 1362 atom coordinates gradient 1363 x y z x y z 1364 1 C -0.814036 0.000000 0.000000 0.121908 -0.000000 -0.041877 1365 2 H -2.136844 -1.700753 0.000000 -0.021504 -0.023172 -0.005447 1366 3 H -2.136844 1.700753 0.000000 -0.021504 0.023172 -0.005447 1367 4 F 0.508772 0.000000 -2.078699 -0.059094 -0.000000 0.074261 1368 5 H on 0.244211 0.000000 1.662959 -0.019806 0.000000 -0.021490 1369 1370 ONIOM MEDIUM+MODEL 1371 ------------------ 1372 NWChem SCF Module 1373 ----------------- 1374 1375 1376 1377 ao basis = "3-21g" 1378 functions = 17 1379 atoms = 5 1380 closed shells = 5 1381 open shells = 0 1382 charge = 0.00 1383 wavefunction = RHF 1384 input vectors = atomic 1385 output vectors = /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 1386 use symmetry = F 1387 symmetry adapt = F 1388 1389 1390 1391 Geometry "geometry" -> "oniom model" 1392 ------------------------------------ 1393 1394 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1395 1396 No. Tag Charge X Y Z 1397 ---- ---------------- ---------- -------------- -------------- -------------- 1398 1 C 6.0000 -0.43076923 0.00000000 0.00000000 1399 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 1400 3 H 1.0000 -1.13076923 0.90000000 0.00000000 1401 4 H oniom 1.0000 0.12923077 0.00000000 -0.88000000 1402 5 H oniom 1.0000 0.12923077 0.00000000 0.88000000 1403 1404 Atomic Mass 1405 ----------- 1406 1407 C 12.000000 1408 H 1.007825 1409 H oniom 18.998400 1410 1411 1412 Effective nuclear repulsion energy (a.u.) 13.4404797510 1413 1414 Nuclear Dipole moment (a.u.) 1415 ---------------------------- 1416 X Y Z 1417 ---------------- ---------------- ---------------- 1418 -8.6694813815 0.0000000000 0.0000000000 1419 1420 1421 1422 Z-matrix (autoz) 1423 -------- 1424 1425 Units are Angstrom for bonds and degrees for angles 1426 1427 Type Name I J K L M Value 1428 ----------- -------- ----- ----- ----- ----- ----- ---------- 1429 1 Stretch 1 2 1.14018 1430 2 Stretch 1 3 1.14018 1431 3 Stretch 1 4 1.04307 1432 4 Stretch 1 5 1.04307 1433 5 Bend 2 1 3 104.25003 1434 6 Bend 2 1 4 109.24509 1435 7 Bend 2 1 5 109.24509 1436 8 Bend 3 1 4 109.24509 1437 9 Bend 3 1 5 109.24509 1438 10 Bend 4 1 5 115.05762 1439 1440 1441 1442 Forming initial guess at 0.6s 1443 1444 1445 Starting SCF solution at 0.6s 1446 1447 1448 1449 Final RHF results 1450 ------------------ 1451 1452 Total SCF energy = -39.970079514515 1453 One-electron energy = -79.377765859835 1454 Two-electron energy = 25.967206594357 1455 Nuclear repulsion energy = 13.440479750962 1456 1457 Time for solution = 0.0s 1458 1459 1460 NWChem Gradients Module 1461 ----------------------- 1462 1463 1464 1465 Geometry "geometry" -> "oniom model" 1466 ------------------------------------ 1467 1468 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1469 1470 No. Tag Charge X Y Z 1471 ---- ---------------- ---------- -------------- -------------- -------------- 1472 1 C 6.0000 -0.43076923 0.00000000 0.00000000 1473 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 1474 3 H 1.0000 -1.13076923 0.90000000 0.00000000 1475 4 H oniom 1.0000 0.12923077 0.00000000 -0.88000000 1476 5 H oniom 1.0000 0.12923077 0.00000000 0.88000000 1477 1478 Atomic Mass 1479 ----------- 1480 1481 C 12.000000 1482 H 1.007825 1483 H oniom 18.998400 1484 1485 1486 Effective nuclear repulsion energy (a.u.) 13.4404797510 1487 1488 Nuclear Dipole moment (a.u.) 1489 ---------------------------- 1490 X Y Z 1491 ---------------- ---------------- ---------------- 1492 -8.6694813815 0.0000000000 0.0000000000 1493 1494 1495 1496 Z-matrix (autoz) 1497 -------- 1498 1499 Units are Angstrom for bonds and degrees for angles 1500 1501 Type Name I J K L M Value 1502 ----------- -------- ----- ----- ----- ----- ----- ---------- 1503 1 Stretch 1 2 1.14018 1504 2 Stretch 1 3 1.14018 1505 3 Stretch 1 4 1.04307 1506 4 Stretch 1 5 1.04307 1507 5 Bend 2 1 3 104.25003 1508 6 Bend 2 1 4 109.24509 1509 7 Bend 2 1 5 109.24509 1510 8 Bend 3 1 4 109.24509 1511 9 Bend 3 1 5 109.24509 1512 10 Bend 4 1 5 115.05762 1513 1514 1515 1516 RHF ENERGY GRADIENTS 1517 1518 atom coordinates gradient 1519 x y z x y z 1520 1 C -0.814036 0.000000 0.000000 0.087568 -0.000000 -0.000000 1521 2 H -2.136844 -1.700753 0.000000 -0.023404 -0.022638 0.000000 1522 3 H -2.136844 1.700753 0.000000 -0.023404 0.022638 -0.000000 1523 4 H on 0.244211 0.000000 -1.662959 -0.020380 0.000000 0.021859 1524 5 H on 0.244211 0.000000 1.662959 -0.020380 0.000000 -0.021859 1525 1526 ONIOM summary 1527 ------------- 1528 1529 + LOW + REAL -234.612326325658 1530 + HIGH + MODEL -40.188229711141 1531 - LOW + MODEL -39.717479865280 1532 ------------ 1533 = ONIOM2 -235.083076171519 1534 1535 + LOW + REAL -234.612326325658 1536 + HIGH + MODEL -40.188229711141 1537 - MED + MODEL -39.970079514515 1538 + MED + INTER -138.267828959958 1539 - LOW + INTER -137.155222632619 1540 ------------ 1541 = ONIOM3 -235.943082849622 1542 1543 1544 1545 ONIOM ENERGY GRADIENTS 1546 1547 atom coordinates gradient 1548 x y z x y z 1549 1 C -0.814036 0.000000 0.000000 0.135655 -0.000000 -0.016449 1550 2 H -2.136844 -1.700753 0.000000 -0.014237 -0.013012 0.002384 1551 3 H -2.136844 1.700753 0.000000 -0.014237 0.013012 0.002384 1552 4 F 0.508772 0.000000 -2.078699 -0.055791 0.000000 0.064619 1553 5 F 0.508772 0.000000 2.078699 -0.051391 0.000000 -0.052938 1554 1555 1556 Task times cpu: 0.3s wall: 0.5s 1557 1558 1559 NWChem Input Module 1560 ------------------- 1561 1562 1563 NWChem Numerical Gradients Module 1564 --------------------------------- 1565 1566 1567 HVD: 1 2.57307315663992 1568 HVD: 2 1.40292633106094 1569 HVD: 3 1.99170817595165 1570 HVD: 4 -0.778919199486012 1571 HVD: 5 1.13499893653779 1572 HVD: 6 -6.519192532917248E-002 1573 HVD: 7 -2.397460864019088E-002 1574 HVD: 8 2.52987338918153 1575 HVD: 9 0.755350788693329 1576 1577 HVD: 1 2.57307315663992 1578 HVD: 2 2.52987338918153 1579 HVD: 3 1.99170817595165 1580 HVD: 4 1.40292633106094 1581 HVD: 5 1.13499893653779 1582 HVD: 6 0.778919199486012 1583 HVD: 7 0.755350788693329 1584 HVD: 8 6.519192532917248E-002 1585 HVD: 9 2.397460864019088E-002 1586 Phase Corrected Independent symmetric all-internal modes 1587 9 1588 1589 1 2 3 4 5 6 7 8 1590 1 -0.1988 0.0020 0.0314 -0.3278 0.8058 -0.0422 0.0301 -0.0098 1591 2 0.0377 -0.0010 -0.2419 0.0694 -0.0012 -0.3728 0.7713 0.0005 1592 3 0.3177 -0.2105 -0.0030 -0.1654 0.0019 -0.0004 0.0016 -0.7894 1593 4 -0.1713 0.0005 0.2265 -0.2849 -0.4350 -0.4560 -0.1141 -0.0080 1594 5 -0.0279 0.0019 -0.4118 -0.0428 -0.0078 -0.3994 -0.5748 0.0003 1595 6 0.1534 -0.1067 -0.0289 -0.1063 -0.0001 0.0257 0.0304 0.4091 1596 7 -0.1903 0.0009 -0.2082 -0.3193 -0.4007 0.4426 0.1840 -0.0135 1597 8 0.0213 -0.0017 0.8122 0.0302 -0.0137 0.0081 -0.0024 0.0030 1598 9 0.1705 -0.1177 0.0277 -0.1140 0.0000 -0.0273 -0.0305 0.3302 1599 10 0.5874 -0.2115 -0.0266 0.2732 0.0155 0.0266 -0.0495 0.2349 1600 11 -0.0225 0.0049 -0.1024 -0.0253 0.0113 0.4037 -0.0721 0.0304 1601 12 -0.6262 -0.3940 0.0021 0.3740 -0.0009 0.0023 -0.0023 0.0272 1602 13 -0.0270 0.2081 -0.0232 0.6588 0.0144 0.0289 -0.0504 -0.2037 1603 14 -0.0085 -0.0041 -0.0561 -0.0315 0.0114 0.3604 -0.1219 -0.0342 1604 15 -0.0154 0.8289 0.0021 0.0117 -0.0009 -0.0003 0.0008 0.0228 1605 1606 9 1607 1 0.0020 1608 2 -0.0375 1609 3 0.0654 1610 4 0.0402 1611 5 0.0300 1612 6 0.5212 1613 7 -0.0425 1614 8 0.0420 1615 9 -0.5659 1616 10 -0.0075 1617 11 0.4275 1618 12 -0.0104 1619 13 0.0078 1620 14 -0.4619 1621 15 -0.0103 1622 No. of totally-symmetric internal modes = 9 1623 1624 NWChem ONIOM Module 1625 ------------------- 1626 1627 1628 Theory 1629 ------ 1630 high theory=scf basis="6-31g*" 1631 medium theory=scf basis="3-21g" 1632 low theory=scf basis="sto-3g" 1633 1634 Vectors 1635 ------- 1636 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 1637 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 1638 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 1639 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 1640 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 1641 1642 Geometry 1643 -------- 1644 real 5 atoms with charge 0.0000 1645 inter 4 atoms with charge 0.0000 1646 Bonds between intermediate and real 1647 1 5 0.80 "H oniom" 1648 model 3 atoms with charge 0.0000 1649 Bonds between model and real/intermediate 1650 1 4 0.80 "H oniom" 1651 1 5 0.80 "H oniom" 1652 1653 Making model geometry 1654 1655 1656 1657 Geometry "oniom model" -> "oniom model" 1658 --------------------------------------- 1659 1660 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1661 1662 No. Tag Charge X Y Z 1663 ---- ---------------- ---------- -------------- -------------- -------------- 1664 1 C 6.0000 -0.43076923 0.00000000 0.00000000 1665 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 1666 3 H 1.0000 -1.13076923 0.90000000 0.00000000 1667 4 H oniom 1.0000 0.12923077 0.00000000 -0.88000000 1668 5 H oniom 1.0000 0.12923077 0.00000000 0.88000000 1669 1670 Atomic Mass 1671 ----------- 1672 1673 C 12.000000 1674 H 1.007825 1675 H oniom 18.998400 1676 1677 1678 Effective nuclear repulsion energy (a.u.) 78.7287801280 1679 1680 Nuclear Dipole moment (a.u.) 1681 ---------------------------- 1682 X Y Z 1683 ---------------- ---------------- ---------------- 1684 0.0000000000 0.0000000000 0.0000000000 1685 1686 1687 1688 Z-matrix (autoz) 1689 -------- 1690 1691 Units are Angstrom for bonds and degrees for angles 1692 1693 Type Name I J K L M Value 1694 ----------- -------- ----- ----- ----- ----- ----- ---------- 1695 1 Stretch 1 2 1.14018 1696 2 Stretch 1 3 1.14018 1697 3 Stretch 1 4 1.04307 1698 4 Stretch 1 5 1.04307 1699 5 Bend 2 1 3 104.25003 1700 6 Bend 2 1 4 109.24509 1701 7 Bend 2 1 5 109.24509 1702 8 Bend 3 1 4 109.24509 1703 9 Bend 3 1 5 109.24509 1704 10 Bend 4 1 5 115.05762 1705 1706 1707 Making intermediate geometry 1708 1709 1710 1711 Geometry "oniom inter" -> "oniom inter" 1712 --------------------------------------- 1713 1714 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1715 1716 No. Tag Charge X Y Z 1717 ---- ---------------- ---------- -------------- -------------- -------------- 1718 1 C 6.0000 -0.43076923 0.00000000 0.00000000 1719 2 H 1.0000 -1.13076923 -0.90000000 0.00000000 1720 3 H 1.0000 -1.13076923 0.90000000 0.00000000 1721 4 F 9.0000 0.26923077 0.00000000 -1.10000000 1722 5 H oniom 1.0000 0.12923077 0.00000000 0.88000000 1723 1724 Atomic Mass 1725 ----------- 1726 1727 C 12.000000 1728 H 1.007825 1729 F 18.998400 1730 H oniom 18.998400 1731 1732 1733 Effective nuclear repulsion energy (a.u.) 78.7287801280 1734 1735 Nuclear Dipole moment (a.u.) 1736 ---------------------------- 1737 X Y Z 1738 ---------------- ---------------- ---------------- 1739 0.0000000000 0.0000000000 0.0000000000 1740 1741 1742 1743 Z-matrix (autoz) 1744 -------- 1745 1746 Units are Angstrom for bonds and degrees for angles 1747 1748 Type Name I J K L M Value 1749 ----------- -------- ----- ----- ----- ----- ----- ---------- 1750 1 Stretch 1 2 1.14018 1751 2 Stretch 1 3 1.14018 1752 3 Stretch 1 4 1.30384 1753 4 Stretch 1 5 1.04307 1754 5 Bend 2 1 3 104.25003 1755 6 Bend 2 1 4 109.24509 1756 7 Bend 2 1 5 109.24509 1757 8 Bend 3 1 4 109.24509 1758 9 Bend 3 1 5 109.24509 1759 10 Bend 4 1 5 115.05762 1760 1761 ONIOM LOW+REAL 1762 -------------- 1763 ONIOM LOW+MODEL 1764 --------------- 1765 ONIOM HIGH+MODEL 1766 ---------------- 1767 ONIOM LOW+INTER 1768 --------------- 1769 ONIOM MEDIUM+INTER 1770 ------------------ 1771 ONIOM MEDIUM+MODEL 1772 ------------------ 1773 ONIOM summary 1774 ------------- 1775 1776 + LOW + REAL -234.612326325659 1777 + HIGH + MODEL -40.188229711141 1778 - LOW + MODEL -39.717479865280 1779 ------------ 1780 = ONIOM2 -235.083076171519 1781 1782 + LOW + REAL -234.612326325659 1783 + HIGH + MODEL -40.188229711141 1784 - MED + MODEL -39.970079514515 1785 + MED + INTER -138.267828959958 1786 - LOW + INTER -137.155222632619 1787 ------------ 1788 = ONIOM3 -235.943082849623 1789 1790 Reference energy -235.94308285 1791 1792 1793 Saving state for oniom with suffix numg 1794 1795 Finite difference step 1.00000D-02 1796 Use five point formula T 1797 1798 NWChem ONIOM Module 1799 ------------------- 1800 1801 1802 Theory 1803 ------ 1804 high theory=scf basis="6-31g*" 1805 medium theory=scf basis="3-21g" 1806 low theory=scf basis="sto-3g" 1807 1808 Vectors 1809 ------- 1810 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 1811 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 1812 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 1813 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 1814 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 1815 1816 Geometry 1817 -------- 1818 real 5 atoms with charge 0.0000 1819 inter 4 atoms with charge 0.0000 1820 Bonds between intermediate and real 1821 1 5 0.80 "H oniom" 1822 model 3 atoms with charge 0.0000 1823 Bonds between model and real/intermediate 1824 1 4 0.80 "H oniom" 1825 1 5 0.80 "H oniom" 1826 1827 Making model geometry 1828 1829 1830 1831 Geometry "oniom model" -> "oniom model" 1832 --------------------------------------- 1833 1834 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1835 1836 No. Tag Charge X Y Z 1837 ---- ---------------- ---------- -------------- -------------- -------------- 1838 1 C 6.0000 -0.43287306 0.00039918 0.00336203 1839 2 H 1.0000 -1.13258241 -0.90029574 0.00162350 1840 3 H 1.0000 -1.13278315 0.90022519 0.00180487 1841 4 H oniom 1.0000 0.13378351 -0.00011097 -0.88462966 1842 5 H oniom 1.0000 0.12858123 0.00000774 0.88054215 1843 1844 Atomic Mass 1845 ----------- 1846 1847 C 12.000000 1848 H 1.007825 1849 H oniom 18.998400 1850 1851 1852 Effective nuclear repulsion energy (a.u.) 78.4646186100 1853 1854 Nuclear Dipole moment (a.u.) 1855 ---------------------------- 1856 X Y Z 1857 ---------------- ---------------- ---------------- 1858 0.0697842991 -0.0011964829 -0.0708893622 1859 1860 1861 1862 Z-matrix (autoz) 1863 -------- 1864 1865 Units are Angstrom for bonds and degrees for angles 1866 1867 Type Name I J K L M Value 1868 ----------- -------- ----- ----- ----- ----- ----- ---------- 1869 1 Stretch 1 2 1.14055 1870 2 Stretch 1 3 1.13998 1871 3 Stretch 1 4 1.05339 1872 4 Stretch 1 5 1.04148 1873 5 Bend 2 1 3 104.28103 1874 6 Bend 2 1 4 109.16859 1875 7 Bend 2 1 5 109.37281 1876 8 Bend 3 1 4 109.23873 1877 9 Bend 3 1 5 109.41644 1878 10 Bend 4 1 5 114.83473 1879 1880 1881 Making intermediate geometry 1882 1883 1884 1885 Geometry "oniom inter" -> "oniom inter" 1886 --------------------------------------- 1887 1888 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1889 1890 No. Tag Charge X Y Z 1891 ---- ---------------- ---------- -------------- -------------- -------------- 1892 1 C 6.0000 -0.43287306 0.00039918 0.00336203 1893 2 H 1.0000 -1.13258241 -0.90029574 0.00162350 1894 3 H 1.0000 -1.13278315 0.90022519 0.00180487 1895 4 F 9.0000 0.27544766 -0.00023851 -1.10662758 1896 5 H oniom 1.0000 0.12858123 0.00000774 0.88054215 1897 1898 Atomic Mass 1899 ----------- 1900 1901 C 12.000000 1902 H 1.007825 1903 F 18.998400 1904 H oniom 18.998400 1905 1906 1907 Effective nuclear repulsion energy (a.u.) 78.4646186100 1908 1909 Nuclear Dipole moment (a.u.) 1910 ---------------------------- 1911 X Y Z 1912 ---------------- ---------------- ---------------- 1913 0.0697842991 -0.0011964829 -0.0708893622 1914 1915 1916 1917 Z-matrix (autoz) 1918 -------- 1919 1920 Units are Angstrom for bonds and degrees for angles 1921 1922 Type Name I J K L M Value 1923 ----------- -------- ----- ----- ----- ----- ----- ---------- 1924 1 Stretch 1 2 1.14055 1925 2 Stretch 1 3 1.13998 1926 3 Stretch 1 4 1.31674 1927 4 Stretch 1 5 1.04148 1928 5 Bend 2 1 3 104.28103 1929 6 Bend 2 1 4 109.16859 1930 7 Bend 2 1 5 109.37281 1931 8 Bend 3 1 4 109.23873 1932 9 Bend 3 1 5 109.41644 1933 10 Bend 4 1 5 114.83473 1934 1935 ONIOM LOW+REAL 1936 -------------- 1937 ONIOM LOW+MODEL 1938 --------------- 1939 ONIOM HIGH+MODEL 1940 ---------------- 1941 ONIOM LOW+INTER 1942 --------------- 1943 ONIOM MEDIUM+INTER 1944 ------------------ 1945 ONIOM MEDIUM+MODEL 1946 ------------------ 1947 ONIOM summary 1948 ------------- 1949 1950 + LOW + REAL -234.614121118449 1951 + HIGH + MODEL -40.188680257657 1952 - LOW + MODEL -39.718073204393 1953 ------------ 1954 = ONIOM2 -235.084728171713 1955 1956 + LOW + REAL -234.614121118449 1957 + HIGH + MODEL -40.188680257657 1958 - MED + MODEL -39.970509145187 1959 + MED + INTER -138.269859886506 1960 - LOW + INTER -137.157326591452 1961 ------------ 1962 = ONIOM3 -235.944825525973 1963 1964 step 1 +2 -235.94482553 1965 NWChem ONIOM Module 1966 ------------------- 1967 1968 1969 Theory 1970 ------ 1971 high theory=scf basis="6-31g*" 1972 medium theory=scf basis="3-21g" 1973 low theory=scf basis="sto-3g" 1974 1975 Vectors 1976 ------- 1977 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 1978 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 1979 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 1980 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 1981 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 1982 1983 Geometry 1984 -------- 1985 real 5 atoms with charge 0.0000 1986 inter 4 atoms with charge 0.0000 1987 Bonds between intermediate and real 1988 1 5 0.80 "H oniom" 1989 model 3 atoms with charge 0.0000 1990 Bonds between model and real/intermediate 1991 1 4 0.80 "H oniom" 1992 1 5 0.80 "H oniom" 1993 1994 Making model geometry 1995 1996 1997 1998 Geometry "oniom model" -> "oniom model" 1999 --------------------------------------- 2000 2001 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2002 2003 No. Tag Charge X Y Z 2004 ---- ---------------- ---------- -------------- -------------- -------------- 2005 1 C 6.0000 -0.43182114 0.00019959 0.00168102 2006 2 H 1.0000 -1.13167582 -0.90014787 0.00081175 2007 3 H 1.0000 -1.13177619 0.90011259 0.00090243 2008 4 H oniom 1.0000 0.13150714 -0.00005549 -0.88231483 2009 5 H oniom 1.0000 0.12890600 0.00000387 0.88027107 2010 2011 Atomic Mass 2012 ----------- 2013 2014 C 12.000000 2015 H 1.007825 2016 H oniom 18.998400 2017 2018 2019 Effective nuclear repulsion energy (a.u.) 78.5961358608 2020 2021 Nuclear Dipole moment (a.u.) 2022 ---------------------------- 2023 X Y Z 2024 ---------------- ---------------- ---------------- 2025 0.0348921496 -0.0005982415 -0.0354446811 2026 2027 2028 2029 Z-matrix (autoz) 2030 -------- 2031 2032 Units are Angstrom for bonds and degrees for angles 2033 2034 Type Name I J K L M Value 2035 ----------- -------- ----- ----- ----- ----- ----- ---------- 2036 1 Stretch 1 2 1.14036 2037 2 Stretch 1 3 1.14008 2038 3 Stretch 1 4 1.04823 2039 4 Stretch 1 5 1.04227 2040 5 Bend 2 1 3 104.26557 2041 6 Bend 2 1 4 109.20687 2042 7 Bend 2 1 5 109.30899 2043 8 Bend 3 1 4 109.24206 2044 9 Bend 3 1 5 109.33075 2045 10 Bend 4 1 5 114.94605 2046 2047 2048 Making intermediate geometry 2049 2050 2051 2052 Geometry "oniom inter" -> "oniom inter" 2053 --------------------------------------- 2054 2055 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2056 2057 No. Tag Charge X Y Z 2058 ---- ---------------- ---------- -------------- -------------- -------------- 2059 1 C 6.0000 -0.43182114 0.00019959 0.00168102 2060 2 H 1.0000 -1.13167582 -0.90014787 0.00081175 2061 3 H 1.0000 -1.13177619 0.90011259 0.00090243 2062 4 F 9.0000 0.27233921 -0.00011926 -1.10331379 2063 5 H oniom 1.0000 0.12890600 0.00000387 0.88027107 2064 2065 Atomic Mass 2066 ----------- 2067 2068 C 12.000000 2069 H 1.007825 2070 F 18.998400 2071 H oniom 18.998400 2072 2073 2074 Effective nuclear repulsion energy (a.u.) 78.5961358608 2075 2076 Nuclear Dipole moment (a.u.) 2077 ---------------------------- 2078 X Y Z 2079 ---------------- ---------------- ---------------- 2080 0.0348921496 -0.0005982415 -0.0354446811 2081 2082 2083 2084 Z-matrix (autoz) 2085 -------- 2086 2087 Units are Angstrom for bonds and degrees for angles 2088 2089 Type Name I J K L M Value 2090 ----------- -------- ----- ----- ----- ----- ----- ---------- 2091 1 Stretch 1 2 1.14036 2092 2 Stretch 1 3 1.14008 2093 3 Stretch 1 4 1.31029 2094 4 Stretch 1 5 1.04227 2095 5 Bend 2 1 3 104.26557 2096 6 Bend 2 1 4 109.20687 2097 7 Bend 2 1 5 109.30899 2098 8 Bend 3 1 4 109.24206 2099 9 Bend 3 1 5 109.33075 2100 10 Bend 4 1 5 114.94605 2101 2102 ONIOM LOW+REAL 2103 -------------- 2104 ONIOM LOW+MODEL 2105 --------------- 2106 ONIOM HIGH+MODEL 2107 ---------------- 2108 ONIOM LOW+INTER 2109 --------------- 2110 ONIOM MEDIUM+INTER 2111 ------------------ 2112 ONIOM MEDIUM+MODEL 2113 ------------------ 2114 ONIOM summary 2115 ------------- 2116 2117 + LOW + REAL -234.613280936209 2118 + HIGH + MODEL -40.188477823411 2119 - LOW + MODEL -39.717805208977 2120 ------------ 2121 = ONIOM2 -235.083953550643 2122 2123 + LOW + REAL -234.613280936209 2124 + HIGH + MODEL -40.188477823411 2125 - MED + MODEL -39.970316839876 2126 + MED + INTER -138.268893545513 2127 - LOW + INTER -137.156334182436 2128 ------------ 2129 = ONIOM3 -235.944001282821 2130 2131 step 1 +1 -235.94400128 2132 NWChem ONIOM Module 2133 ------------------- 2134 2135 2136 Theory 2137 ------ 2138 high theory=scf basis="6-31g*" 2139 medium theory=scf basis="3-21g" 2140 low theory=scf basis="sto-3g" 2141 2142 Vectors 2143 ------- 2144 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 2145 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 2146 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 2147 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 2148 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 2149 2150 Geometry 2151 -------- 2152 real 5 atoms with charge 0.0000 2153 inter 4 atoms with charge 0.0000 2154 Bonds between intermediate and real 2155 1 5 0.80 "H oniom" 2156 model 3 atoms with charge 0.0000 2157 Bonds between model and real/intermediate 2158 1 4 0.80 "H oniom" 2159 1 5 0.80 "H oniom" 2160 2161 Making model geometry 2162 2163 2164 2165 Geometry "oniom model" -> "oniom model" 2166 --------------------------------------- 2167 2168 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2169 2170 No. Tag Charge X Y Z 2171 ---- ---------------- ---------- -------------- -------------- -------------- 2172 1 C 6.0000 -0.42971732 -0.00019959 -0.00168102 2173 2 H 1.0000 -1.12986264 -0.89985213 -0.00081175 2174 3 H 1.0000 -1.12976227 0.89988741 -0.00090243 2175 4 H oniom 1.0000 0.12695440 0.00005549 -0.87768517 2176 5 H oniom 1.0000 0.12955554 -0.00000387 0.87972893 2177 2178 Atomic Mass 2179 ----------- 2180 2181 C 12.000000 2182 H 1.007825 2183 H oniom 18.998400 2184 2185 2186 Effective nuclear repulsion energy (a.u.) 78.8625670477 2187 2188 Nuclear Dipole moment (a.u.) 2189 ---------------------------- 2190 X Y Z 2191 ---------------- ---------------- ---------------- 2192 -0.0348921496 0.0005982415 0.0354446811 2193 2194 2195 2196 Z-matrix (autoz) 2197 -------- 2198 2199 Units are Angstrom for bonds and degrees for angles 2200 2201 Type Name I J K L M Value 2202 ----------- -------- ----- ----- ----- ----- ----- ---------- 2203 1 Stretch 1 2 1.13999 2204 2 Stretch 1 3 1.14027 2205 3 Stretch 1 4 1.03791 2206 4 Stretch 1 5 1.04387 2207 5 Bend 2 1 3 104.23441 2208 6 Bend 2 1 4 109.28323 2209 7 Bend 2 1 5 109.18110 2210 8 Bend 3 1 4 109.24780 2211 9 Bend 3 1 5 109.15945 2212 10 Bend 4 1 5 115.16941 2213 2214 2215 Making intermediate geometry 2216 2217 2218 2219 Geometry "oniom inter" -> "oniom inter" 2220 --------------------------------------- 2221 2222 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2223 2224 No. Tag Charge X Y Z 2225 ---- ---------------- ---------- -------------- -------------- -------------- 2226 1 C 6.0000 -0.42971732 -0.00019959 -0.00168102 2227 2 H 1.0000 -1.12986264 -0.89985213 -0.00081175 2228 3 H 1.0000 -1.12976227 0.89988741 -0.00090243 2229 4 F 9.0000 0.26612232 0.00011926 -1.09668621 2230 5 H oniom 1.0000 0.12955554 -0.00000387 0.87972893 2231 2232 Atomic Mass 2233 ----------- 2234 2235 C 12.000000 2236 H 1.007825 2237 F 18.998400 2238 H oniom 18.998400 2239 2240 2241 Effective nuclear repulsion energy (a.u.) 78.8625670477 2242 2243 Nuclear Dipole moment (a.u.) 2244 ---------------------------- 2245 X Y Z 2246 ---------------- ---------------- ---------------- 2247 -0.0348921496 0.0005982415 0.0354446811 2248 2249 2250 2251 Z-matrix (autoz) 2252 -------- 2253 2254 Units are Angstrom for bonds and degrees for angles 2255 2256 Type Name I J K L M Value 2257 ----------- -------- ----- ----- ----- ----- ----- ---------- 2258 1 Stretch 1 2 1.13999 2259 2 Stretch 1 3 1.14027 2260 3 Stretch 1 4 1.29739 2261 4 Stretch 1 5 1.04387 2262 5 Bend 2 1 3 104.23441 2263 6 Bend 2 1 4 109.28323 2264 7 Bend 2 1 5 109.18110 2265 8 Bend 3 1 4 109.24780 2266 9 Bend 3 1 5 109.15945 2267 10 Bend 4 1 5 115.16941 2268 2269 ONIOM LOW+REAL 2270 -------------- 2271 ONIOM LOW+MODEL 2272 --------------- 2273 ONIOM HIGH+MODEL 2274 ---------------- 2275 ONIOM LOW+INTER 2276 --------------- 2277 ONIOM MEDIUM+INTER 2278 ------------------ 2279 ONIOM MEDIUM+MODEL 2280 ------------------ 2281 ONIOM summary 2282 ------------- 2283 2284 + LOW + REAL -234.611253746584 2285 + HIGH + MODEL -40.187934611950 2286 - LOW + MODEL -39.717095769164 2287 ------------ 2288 = ONIOM2 -235.082092589371 2289 2290 + LOW + REAL -234.611253746584 2291 + HIGH + MODEL -40.187934611950 2292 - MED + MODEL -39.969795841430 2293 + MED + INTER -138.266662673433 2294 - LOW + INTER -137.153988360325 2295 ------------ 2296 = ONIOM3 -235.942066830212 2297 2298 step 1 -1 -235.94206683 2299 NWChem ONIOM Module 2300 ------------------- 2301 2302 2303 Theory 2304 ------ 2305 high theory=scf basis="6-31g*" 2306 medium theory=scf basis="3-21g" 2307 low theory=scf basis="sto-3g" 2308 2309 Vectors 2310 ------- 2311 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 2312 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 2313 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 2314 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 2315 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 2316 2317 Geometry 2318 -------- 2319 real 5 atoms with charge 0.0000 2320 inter 4 atoms with charge 0.0000 2321 Bonds between intermediate and real 2322 1 5 0.80 "H oniom" 2323 model 3 atoms with charge 0.0000 2324 Bonds between model and real/intermediate 2325 1 4 0.80 "H oniom" 2326 1 5 0.80 "H oniom" 2327 2328 Making model geometry 2329 2330 2331 2332 Geometry "oniom model" -> "oniom model" 2333 --------------------------------------- 2334 2335 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2336 2337 No. Tag Charge X Y Z 2338 ---- ---------------- ---------- -------------- -------------- -------------- 2339 1 C 6.0000 -0.42866540 -0.00039918 -0.00336203 2340 2 H 1.0000 -1.12895605 -0.89970426 -0.00162350 2341 3 H 1.0000 -1.12875532 0.89977481 -0.00180487 2342 4 H oniom 1.0000 0.12467802 0.00011097 -0.87537034 2343 5 H oniom 1.0000 0.12988031 -0.00000774 0.87945785 2344 2345 Atomic Mass 2346 ----------- 2347 2348 C 12.000000 2349 H 1.007825 2350 H oniom 18.998400 2351 2352 2353 Effective nuclear repulsion energy (a.u.) 78.9975125496 2354 2355 Nuclear Dipole moment (a.u.) 2356 ---------------------------- 2357 X Y Z 2358 ---------------- ---------------- ---------------- 2359 -0.0697842991 0.0011964829 0.0708893622 2360 2361 2362 2363 Z-matrix (autoz) 2364 -------- 2365 2366 Units are Angstrom for bonds and degrees for angles 2367 2368 Type Name I J K L M Value 2369 ----------- -------- ----- ----- ----- ----- ----- ---------- 2370 1 Stretch 1 2 1.13981 2371 2 Stretch 1 3 1.14037 2372 3 Stretch 1 4 1.03276 2373 4 Stretch 1 5 1.04467 2374 5 Bend 2 1 3 104.21870 2375 6 Bend 2 1 4 109.32130 2376 7 Bend 2 1 5 109.11703 2377 8 Bend 3 1 4 109.25021 2378 9 Bend 3 1 5 109.07383 2379 10 Bend 4 1 5 115.28145 2380 2381 2382 Making intermediate geometry 2383 2384 2385 2386 Geometry "oniom inter" -> "oniom inter" 2387 --------------------------------------- 2388 2389 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2390 2391 No. Tag Charge X Y Z 2392 ---- ---------------- ---------- -------------- -------------- -------------- 2393 1 C 6.0000 -0.42866540 -0.00039918 -0.00336203 2394 2 H 1.0000 -1.12895605 -0.89970426 -0.00162350 2395 3 H 1.0000 -1.12875532 0.89977481 -0.00180487 2396 4 F 9.0000 0.26301388 0.00023851 -1.09337242 2397 5 H oniom 1.0000 0.12988031 -0.00000774 0.87945785 2398 2399 Atomic Mass 2400 ----------- 2401 2402 C 12.000000 2403 H 1.007825 2404 F 18.998400 2405 H oniom 18.998400 2406 2407 2408 Effective nuclear repulsion energy (a.u.) 78.9975125496 2409 2410 Nuclear Dipole moment (a.u.) 2411 ---------------------------- 2412 X Y Z 2413 ---------------- ---------------- ---------------- 2414 -0.0697842991 0.0011964829 0.0708893622 2415 2416 2417 2418 Z-matrix (autoz) 2419 -------- 2420 2421 Units are Angstrom for bonds and degrees for angles 2422 2423 Type Name I J K L M Value 2424 ----------- -------- ----- ----- ----- ----- ----- ---------- 2425 1 Stretch 1 2 1.13981 2426 2 Stretch 1 3 1.14037 2427 3 Stretch 1 4 1.29095 2428 4 Stretch 1 5 1.04467 2429 5 Bend 2 1 3 104.21870 2430 6 Bend 2 1 4 109.32130 2431 7 Bend 2 1 5 109.11703 2432 8 Bend 3 1 4 109.25021 2433 9 Bend 3 1 5 109.07383 2434 10 Bend 4 1 5 115.28145 2435 2436 ONIOM LOW+REAL 2437 -------------- 2438 ONIOM LOW+MODEL 2439 --------------- 2440 ONIOM HIGH+MODEL 2441 ---------------- 2442 ONIOM LOW+INTER 2443 --------------- 2444 ONIOM MEDIUM+INTER 2445 ------------------ 2446 ONIOM MEDIUM+MODEL 2447 ------------------ 2448 ONIOM summary 2449 ------------- 2450 2451 + LOW + REAL -234.610059532343 2452 + HIGH + MODEL -40.187591182055 2453 - LOW + MODEL -39.716651480034 2454 ------------ 2455 = ONIOM2 -235.080999234364 2456 2457 + LOW + REAL -234.610059532343 2458 + HIGH + MODEL -40.187591182055 2459 - MED + MODEL -39.969464458052 2460 + MED + INTER -138.265391112424 2461 - LOW + INTER -137.152627659101 2462 ------------ 2463 = ONIOM3 -235.940949709670 2464 2465 step 1 -2 -235.94094971 2466 gradient -0.096665 (3pt was -0.096723) 2467 NWChem ONIOM Module 2468 ------------------- 2469 2470 2471 Theory 2472 ------ 2473 high theory=scf basis="6-31g*" 2474 medium theory=scf basis="3-21g" 2475 low theory=scf basis="sto-3g" 2476 2477 Vectors 2478 ------- 2479 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 2480 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 2481 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 2482 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 2483 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 2484 2485 Geometry 2486 -------- 2487 real 5 atoms with charge 0.0000 2488 inter 4 atoms with charge 0.0000 2489 Bonds between intermediate and real 2490 1 5 0.80 "H oniom" 2491 model 3 atoms with charge 0.0000 2492 Bonds between model and real/intermediate 2493 1 4 0.80 "H oniom" 2494 1 5 0.80 "H oniom" 2495 2496 Making model geometry 2497 2498 2499 2500 Geometry "oniom model" -> "oniom model" 2501 --------------------------------------- 2502 2503 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2504 2505 No. Tag Charge X Y Z 2506 ---- ---------------- ---------- -------------- -------------- -------------- 2507 1 C 6.0000 -0.43074854 -0.00001071 -0.00222759 2508 2 H 1.0000 -1.13076418 -0.89997980 -0.00112925 2509 3 H 1.0000 -1.13075995 0.89998243 -0.00124616 2510 4 H oniom 1.0000 0.12744458 0.00003935 -0.88378151 2511 5 H oniom 1.0000 0.13099722 -0.00003717 0.88657287 2512 2513 Atomic Mass 2514 ----------- 2515 2516 C 12.000000 2517 H 1.007825 2518 H oniom 18.998400 2519 2520 2521 Effective nuclear repulsion energy (a.u.) 78.4162675594 2522 2523 Nuclear Dipole moment (a.u.) 2524 ---------------------------- 2525 X Y Z 2526 ---------------- ---------------- ---------------- 2527 -0.0003339960 0.0000208912 0.0485395213 2528 2529 2530 2531 Z-matrix (autoz) 2532 -------- 2533 2534 Units are Angstrom for bonds and degrees for angles 2535 2536 Type Name I J K L M Value 2537 ----------- -------- ----- ----- ----- ----- ----- ---------- 2538 1 Stretch 1 2 1.14016 2539 2 Stretch 1 3 1.14018 2540 3 Stretch 1 4 1.04342 2541 4 Stretch 1 5 1.05144 2542 5 Bend 2 1 3 104.24773 2543 6 Bend 2 1 4 109.22637 2544 7 Bend 2 1 5 109.09791 2545 8 Bend 3 1 4 109.21611 2546 9 Bend 3 1 5 109.10517 2547 10 Bend 4 1 5 115.36434 2548 2549 2550 Making intermediate geometry 2551 2552 2553 2554 Geometry "oniom inter" -> "oniom inter" 2555 --------------------------------------- 2556 2557 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2558 2559 No. Tag Charge X Y Z 2560 ---- ---------------- ---------- -------------- -------------- -------------- 2561 1 C 6.0000 -0.43074854 -0.00001071 -0.00222759 2562 2 H 1.0000 -1.13076418 -0.89997980 -0.00112925 2563 3 H 1.0000 -1.13075995 0.89998243 -0.00124616 2564 4 F 9.0000 0.26699286 0.00005186 -1.10416999 2565 5 H oniom 1.0000 0.13099722 -0.00003717 0.88657287 2566 2567 Atomic Mass 2568 ----------- 2569 2570 C 12.000000 2571 H 1.007825 2572 F 18.998400 2573 H oniom 18.998400 2574 2575 2576 Effective nuclear repulsion energy (a.u.) 78.4162675594 2577 2578 Nuclear Dipole moment (a.u.) 2579 ---------------------------- 2580 X Y Z 2581 ---------------- ---------------- ---------------- 2582 -0.0003339960 0.0000208912 0.0485395213 2583 2584 2585 2586 Z-matrix (autoz) 2587 -------- 2588 2589 Units are Angstrom for bonds and degrees for angles 2590 2591 Type Name I J K L M Value 2592 ----------- -------- ----- ----- ----- ----- ----- ---------- 2593 1 Stretch 1 2 1.14016 2594 2 Stretch 1 3 1.14018 2595 3 Stretch 1 4 1.30427 2596 4 Stretch 1 5 1.05144 2597 5 Bend 2 1 3 104.24773 2598 6 Bend 2 1 4 109.22637 2599 7 Bend 2 1 5 109.09791 2600 8 Bend 3 1 4 109.21611 2601 9 Bend 3 1 5 109.10517 2602 10 Bend 4 1 5 115.36434 2603 2604 ONIOM LOW+REAL 2605 -------------- 2606 ONIOM LOW+MODEL 2607 --------------- 2608 ONIOM HIGH+MODEL 2609 ---------------- 2610 ONIOM LOW+INTER 2611 --------------- 2612 ONIOM MEDIUM+INTER 2613 ------------------ 2614 ONIOM MEDIUM+MODEL 2615 ------------------ 2616 ONIOM summary 2617 ------------- 2618 2619 + LOW + REAL -234.613890355243 2620 + HIGH + MODEL -40.188615158265 2621 - LOW + MODEL -39.717980121789 2622 ------------ 2623 = ONIOM2 -235.084525391720 2624 2625 + LOW + REAL -234.613890355243 2626 + HIGH + MODEL -40.188615158265 2627 - MED + MODEL -39.970443939819 2628 + MED + INTER -138.268232644264 2629 - LOW + INTER -137.156049632295 2630 ------------ 2631 = ONIOM3 -235.944244585659 2632 2633 step 2 +2 -235.94424459 2634 NWChem ONIOM Module 2635 ------------------- 2636 2637 2638 Theory 2639 ------ 2640 high theory=scf basis="6-31g*" 2641 medium theory=scf basis="3-21g" 2642 low theory=scf basis="sto-3g" 2643 2644 Vectors 2645 ------- 2646 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 2647 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 2648 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 2649 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 2650 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 2651 2652 Geometry 2653 -------- 2654 real 5 atoms with charge 0.0000 2655 inter 4 atoms with charge 0.0000 2656 Bonds between intermediate and real 2657 1 5 0.80 "H oniom" 2658 model 3 atoms with charge 0.0000 2659 Bonds between model and real/intermediate 2660 1 4 0.80 "H oniom" 2661 1 5 0.80 "H oniom" 2662 2663 Making model geometry 2664 2665 2666 2667 Geometry "oniom model" -> "oniom model" 2668 --------------------------------------- 2669 2670 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2671 2672 No. Tag Charge X Y Z 2673 ---- ---------------- ---------- -------------- -------------- -------------- 2674 1 C 6.0000 -0.43075889 -0.00000535 -0.00111380 2675 2 H 1.0000 -1.13076671 -0.89998990 -0.00056462 2676 3 H 1.0000 -1.13076459 0.89999121 -0.00062308 2677 4 H oniom 1.0000 0.12833767 0.00001967 -0.88189076 2678 5 H oniom 1.0000 0.13011399 -0.00001859 0.88328644 2679 2680 Atomic Mass 2681 ----------- 2682 2683 C 12.000000 2684 H 1.007825 2685 H oniom 18.998400 2686 2687 2688 Effective nuclear repulsion energy (a.u.) 78.5720535935 2689 2690 Nuclear Dipole moment (a.u.) 2691 ---------------------------- 2692 X Y Z 2693 ---------------- ---------------- ---------------- 2694 -0.0001669980 0.0000104456 0.0242697607 2695 2696 2697 2698 Z-matrix (autoz) 2699 -------- 2700 2701 Units are Angstrom for bonds and degrees for angles 2702 2703 Type Name I J K L M Value 2704 ----------- -------- ----- ----- ----- ----- ----- ---------- 2705 1 Stretch 1 2 1.14017 2706 2 Stretch 1 3 1.14018 2707 3 Stretch 1 4 1.04324 2708 4 Stretch 1 5 1.04725 2709 5 Bend 2 1 3 104.24890 2710 6 Bend 2 1 4 109.23572 2711 7 Bend 2 1 5 109.17133 2712 8 Bend 3 1 4 109.23059 2713 9 Bend 3 1 5 109.17497 2714 10 Bend 4 1 5 115.21134 2715 2716 2717 Making intermediate geometry 2718 2719 2720 2721 Geometry "oniom inter" -> "oniom inter" 2722 --------------------------------------- 2723 2724 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2725 2726 No. Tag Charge X Y Z 2727 ---- ---------------- ---------- -------------- -------------- -------------- 2728 1 C 6.0000 -0.43075889 -0.00000535 -0.00111380 2729 2 H 1.0000 -1.13076671 -0.89998990 -0.00056462 2730 3 H 1.0000 -1.13076459 0.89999121 -0.00062308 2731 4 F 9.0000 0.26811181 0.00002593 -1.10208500 2732 5 H oniom 1.0000 0.13011399 -0.00001859 0.88328644 2733 2734 Atomic Mass 2735 ----------- 2736 2737 C 12.000000 2738 H 1.007825 2739 F 18.998400 2740 H oniom 18.998400 2741 2742 2743 Effective nuclear repulsion energy (a.u.) 78.5720535935 2744 2745 Nuclear Dipole moment (a.u.) 2746 ---------------------------- 2747 X Y Z 2748 ---------------- ---------------- ---------------- 2749 -0.0001669980 0.0000104456 0.0242697607 2750 2751 2752 2753 Z-matrix (autoz) 2754 -------- 2755 2756 Units are Angstrom for bonds and degrees for angles 2757 2758 Type Name I J K L M Value 2759 ----------- -------- ----- ----- ----- ----- ----- ---------- 2760 1 Stretch 1 2 1.14017 2761 2 Stretch 1 3 1.14018 2762 3 Stretch 1 4 1.30405 2763 4 Stretch 1 5 1.04725 2764 5 Bend 2 1 3 104.24890 2765 6 Bend 2 1 4 109.23572 2766 7 Bend 2 1 5 109.17133 2767 8 Bend 3 1 4 109.23059 2768 9 Bend 3 1 5 109.17497 2769 10 Bend 4 1 5 115.21134 2770 2771 ONIOM LOW+REAL 2772 -------------- 2773 ONIOM LOW+MODEL 2774 --------------- 2775 ONIOM HIGH+MODEL 2776 ---------------- 2777 ONIOM LOW+INTER 2778 --------------- 2779 ONIOM MEDIUM+INTER 2780 ------------------ 2781 ONIOM MEDIUM+MODEL 2782 ------------------ 2783 ONIOM summary 2784 ------------- 2785 2786 + LOW + REAL -234.613147547773 2787 + HIGH + MODEL -40.188437777370 2788 - LOW + MODEL -39.717748991427 2789 ------------ 2790 = ONIOM2 -235.083836333716 2791 2792 + LOW + REAL -234.613147547773 2793 + HIGH + MODEL -40.188437777370 2794 - MED + MODEL -39.970276952157 2795 + MED + INTER -138.268046028862 2796 - LOW + INTER -137.155655854706 2797 ------------ 2798 = ONIOM3 -235.943698547142 2799 2800 step 2 +1 -235.94369855 2801 NWChem ONIOM Module 2802 ------------------- 2803 2804 2805 Theory 2806 ------ 2807 high theory=scf basis="6-31g*" 2808 medium theory=scf basis="3-21g" 2809 low theory=scf basis="sto-3g" 2810 2811 Vectors 2812 ------- 2813 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 2814 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 2815 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 2816 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 2817 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 2818 2819 Geometry 2820 -------- 2821 real 5 atoms with charge 0.0000 2822 inter 4 atoms with charge 0.0000 2823 Bonds between intermediate and real 2824 1 5 0.80 "H oniom" 2825 model 3 atoms with charge 0.0000 2826 Bonds between model and real/intermediate 2827 1 4 0.80 "H oniom" 2828 1 5 0.80 "H oniom" 2829 2830 Making model geometry 2831 2832 2833 2834 Geometry "oniom model" -> "oniom model" 2835 --------------------------------------- 2836 2837 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2838 2839 No. Tag Charge X Y Z 2840 ---- ---------------- ---------- -------------- -------------- -------------- 2841 1 C 6.0000 -0.43077958 0.00000535 0.00111380 2842 2 H 1.0000 -1.13077176 -0.90001010 0.00056462 2843 3 H 1.0000 -1.13077387 0.90000879 0.00062308 2844 4 H oniom 1.0000 0.13012387 -0.00001967 -0.87810924 2845 5 H oniom 1.0000 0.12834755 0.00001859 0.87671356 2846 2847 Atomic Mass 2848 ----------- 2849 2850 C 12.000000 2851 H 1.007825 2852 H oniom 18.998400 2853 2854 2855 Effective nuclear repulsion energy (a.u.) 78.8864559672 2856 2857 Nuclear Dipole moment (a.u.) 2858 ---------------------------- 2859 X Y Z 2860 ---------------- ---------------- ---------------- 2861 0.0001669980 -0.0000104456 -0.0242697607 2862 2863 2864 2865 Z-matrix (autoz) 2866 -------- 2867 2868 Units are Angstrom for bonds and degrees for angles 2869 2870 Type Name I J K L M Value 2871 ----------- -------- ----- ----- ----- ----- ----- ---------- 2872 1 Stretch 1 2 1.14018 2873 2 Stretch 1 3 1.14017 2874 3 Stretch 1 4 1.04290 2875 4 Stretch 1 5 1.03889 2876 5 Bend 2 1 3 104.25114 2877 6 Bend 2 1 4 109.25447 2878 7 Bend 2 1 5 109.31916 2879 8 Bend 3 1 4 109.25960 2880 9 Bend 3 1 5 109.31552 2881 10 Bend 4 1 5 114.90315 2882 2883 2884 Making intermediate geometry 2885 2886 2887 2888 Geometry "oniom inter" -> "oniom inter" 2889 --------------------------------------- 2890 2891 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2892 2893 No. Tag Charge X Y Z 2894 ---- ---------------- ---------- -------------- -------------- -------------- 2895 1 C 6.0000 -0.43077958 0.00000535 0.00111380 2896 2 H 1.0000 -1.13077176 -0.90001010 0.00056462 2897 3 H 1.0000 -1.13077387 0.90000879 0.00062308 2898 4 F 9.0000 0.27034973 -0.00002593 -1.09791500 2899 5 H oniom 1.0000 0.12834755 0.00001859 0.87671356 2900 2901 Atomic Mass 2902 ----------- 2903 2904 C 12.000000 2905 H 1.007825 2906 F 18.998400 2907 H oniom 18.998400 2908 2909 2910 Effective nuclear repulsion energy (a.u.) 78.8864559672 2911 2912 Nuclear Dipole moment (a.u.) 2913 ---------------------------- 2914 X Y Z 2915 ---------------- ---------------- ---------------- 2916 0.0001669980 -0.0000104456 -0.0242697607 2917 2918 2919 2920 Z-matrix (autoz) 2921 -------- 2922 2923 Units are Angstrom for bonds and degrees for angles 2924 2925 Type Name I J K L M Value 2926 ----------- -------- ----- ----- ----- ----- ----- ---------- 2927 1 Stretch 1 2 1.14018 2928 2 Stretch 1 3 1.14017 2929 3 Stretch 1 4 1.30363 2930 4 Stretch 1 5 1.03889 2931 5 Bend 2 1 3 104.25114 2932 6 Bend 2 1 4 109.25447 2933 7 Bend 2 1 5 109.31916 2934 8 Bend 3 1 4 109.25960 2935 9 Bend 3 1 5 109.31552 2936 10 Bend 4 1 5 114.90315 2937 2938 ONIOM LOW+REAL 2939 -------------- 2940 ONIOM LOW+MODEL 2941 --------------- 2942 ONIOM HIGH+MODEL 2943 ---------------- 2944 ONIOM LOW+INTER 2945 --------------- 2946 ONIOM MEDIUM+INTER 2947 ------------------ 2948 ONIOM MEDIUM+MODEL 2949 ------------------ 2950 ONIOM summary 2951 ------------- 2952 2953 + LOW + REAL -234.611424759120 2954 + HIGH + MODEL -40.187990295919 2955 - LOW + MODEL -39.717172030000 2956 ------------ 2957 = ONIOM2 -235.082243025040 2958 2959 + LOW + REAL -234.611424759120 2960 + HIGH + MODEL -40.187990295919 2961 - MED + MODEL -39.969850945191 2962 + MED + INTER -138.267580740712 2963 - LOW + INTER -137.154749234045 2964 ------------ 2965 = ONIOM3 -235.942395616516 2966 2967 step 2 -1 -235.94239562 2968 NWChem ONIOM Module 2969 ------------------- 2970 2971 2972 Theory 2973 ------ 2974 high theory=scf basis="6-31g*" 2975 medium theory=scf basis="3-21g" 2976 low theory=scf basis="sto-3g" 2977 2978 Vectors 2979 ------- 2980 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 2981 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 2982 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 2983 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 2984 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 2985 2986 Geometry 2987 -------- 2988 real 5 atoms with charge 0.0000 2989 inter 4 atoms with charge 0.0000 2990 Bonds between intermediate and real 2991 1 5 0.80 "H oniom" 2992 model 3 atoms with charge 0.0000 2993 Bonds between model and real/intermediate 2994 1 4 0.80 "H oniom" 2995 1 5 0.80 "H oniom" 2996 2997 Making model geometry 2998 2999 3000 3001 Geometry "oniom model" -> "oniom model" 3002 --------------------------------------- 3003 3004 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3005 3006 No. Tag Charge X Y Z 3007 ---- ---------------- ---------- -------------- -------------- -------------- 3008 1 C 6.0000 -0.43078992 0.00001071 0.00222759 3009 2 H 1.0000 -1.13077428 -0.90002020 0.00112925 3010 3 H 1.0000 -1.13077851 0.90001757 0.00124616 3011 4 H oniom 1.0000 0.13101696 -0.00003935 -0.87621849 3012 5 H oniom 1.0000 0.12746432 0.00003717 0.87342713 3013 3014 Atomic Mass 3015 ----------- 3016 3017 C 12.000000 3018 H 1.007825 3019 H oniom 18.998400 3020 3021 3022 Effective nuclear repulsion energy (a.u.) 79.0450900115 3023 3024 Nuclear Dipole moment (a.u.) 3025 ---------------------------- 3026 X Y Z 3027 ---------------- ---------------- ---------------- 3028 0.0003339960 -0.0000208912 -0.0485395213 3029 3030 3031 3032 Z-matrix (autoz) 3033 -------- 3034 3035 Units are Angstrom for bonds and degrees for angles 3036 3037 Type Name I J K L M Value 3038 ----------- -------- ----- ----- ----- ----- ----- ---------- 3039 1 Stretch 1 2 1.14019 3040 2 Stretch 1 3 1.14017 3041 3 Stretch 1 4 1.04273 3042 4 Stretch 1 5 1.03472 3043 5 Bend 2 1 3 104.25221 3044 6 Bend 2 1 4 109.26387 3045 7 Bend 2 1 5 109.39357 3046 8 Bend 3 1 4 109.27412 3047 9 Bend 3 1 5 109.38629 3048 10 Bend 4 1 5 114.74794 3049 3050 3051 Making intermediate geometry 3052 3053 3054 3055 Geometry "oniom inter" -> "oniom inter" 3056 --------------------------------------- 3057 3058 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3059 3060 No. Tag Charge X Y Z 3061 ---- ---------------- ---------- -------------- -------------- -------------- 3062 1 C 6.0000 -0.43078992 0.00001071 0.00222759 3063 2 H 1.0000 -1.13077428 -0.90002020 0.00112925 3064 3 H 1.0000 -1.13077851 0.90001757 0.00124616 3065 4 F 9.0000 0.27146868 -0.00005186 -1.09583001 3066 5 H oniom 1.0000 0.12746432 0.00003717 0.87342713 3067 3068 Atomic Mass 3069 ----------- 3070 3071 C 12.000000 3072 H 1.007825 3073 F 18.998400 3074 H oniom 18.998400 3075 3076 3077 Effective nuclear repulsion energy (a.u.) 79.0450900115 3078 3079 Nuclear Dipole moment (a.u.) 3080 ---------------------------- 3081 X Y Z 3082 ---------------- ---------------- ---------------- 3083 0.0003339960 -0.0000208912 -0.0485395213 3084 3085 3086 3087 Z-matrix (autoz) 3088 -------- 3089 3090 Units are Angstrom for bonds and degrees for angles 3091 3092 Type Name I J K L M Value 3093 ----------- -------- ----- ----- ----- ----- ----- ---------- 3094 1 Stretch 1 2 1.14019 3095 2 Stretch 1 3 1.14017 3096 3 Stretch 1 4 1.30342 3097 4 Stretch 1 5 1.03472 3098 5 Bend 2 1 3 104.25221 3099 6 Bend 2 1 4 109.26387 3100 7 Bend 2 1 5 109.39357 3101 8 Bend 3 1 4 109.27412 3102 9 Bend 3 1 5 109.38629 3103 10 Bend 4 1 5 114.74794 3104 3105 ONIOM LOW+REAL 3106 -------------- 3107 ONIOM LOW+MODEL 3108 --------------- 3109 ONIOM HIGH+MODEL 3110 ---------------- 3111 ONIOM LOW+INTER 3112 --------------- 3113 ONIOM MEDIUM+INTER 3114 ------------------ 3115 ONIOM MEDIUM+MODEL 3116 ------------------ 3117 ONIOM summary 3118 ------------- 3119 3120 + LOW + REAL -234.610440866417 3121 + HIGH + MODEL -40.187718855747 3122 - LOW + MODEL -39.716824759422 3123 ------------ 3124 = ONIOM2 -235.081334962743 3125 3126 + LOW + REAL -234.610440866417 3127 + HIGH + MODEL -40.187718855747 3128 - MED + MODEL -39.969590550187 3129 + MED + INTER -138.267300661548 3130 - LOW + INTER -137.154234914348 3131 ------------ 3132 = ONIOM3 -235.941634919177 3133 3134 step 2 -2 -235.94163492 3135 gradient -0.065115 (3pt was -0.065147) 3136 NWChem ONIOM Module 3137 ------------------- 3138 3139 3140 Theory 3141 ------ 3142 high theory=scf basis="6-31g*" 3143 medium theory=scf basis="3-21g" 3144 low theory=scf basis="sto-3g" 3145 3146 Vectors 3147 ------- 3148 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 3149 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 3150 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 3151 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 3152 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 3153 3154 Geometry 3155 -------- 3156 real 5 atoms with charge 0.0000 3157 inter 4 atoms with charge 0.0000 3158 Bonds between intermediate and real 3159 1 5 0.80 "H oniom" 3160 model 3 atoms with charge 0.0000 3161 Bonds between model and real/intermediate 3162 1 4 0.80 "H oniom" 3163 1 5 0.80 "H oniom" 3164 3165 Making model geometry 3166 3167 3168 3169 Geometry "oniom model" -> "oniom model" 3170 --------------------------------------- 3171 3172 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3173 3174 No. Tag Charge X Y Z 3175 ---- ---------------- ---------- -------------- -------------- -------------- 3176 1 C 6.0000 -0.43043666 -0.00256015 -0.00003203 3177 2 H 1.0000 -1.12837167 -0.90435870 -0.00030590 3178 3 H 1.0000 -1.13297237 0.90859637 0.00029355 3179 4 H oniom 1.0000 0.12907204 -0.00137922 -0.87998871 3180 5 H oniom 1.0000 0.12910092 -0.00098685 0.88001140 3181 3182 Atomic Mass 3183 ----------- 3184 3185 C 12.000000 3186 H 1.007825 3187 H oniom 18.998400 3188 3189 3190 Effective nuclear repulsion energy (a.u.) 78.6991215541 3191 3192 Nuclear Dipole moment (a.u.) 3193 ---------------------------- 3194 X Y Z 3195 ---------------- ---------------- ---------------- 3196 -0.0048247199 -0.0495503299 0.0003682810 3197 3198 3199 3200 Z-matrix (autoz) 3201 -------- 3202 3203 Units are Angstrom for bonds and degrees for angles 3204 3205 Type Name I J K L M Value 3206 ----------- -------- ----- ----- ----- ----- ----- ---------- 3207 1 Stretch 1 2 1.14033 3208 2 Stretch 1 3 1.15055 3209 3 Stretch 1 4 1.04277 3210 4 Stretch 1 5 1.04286 3211 5 Bend 2 1 3 104.62883 3212 6 Bend 2 1 4 109.21365 3213 7 Bend 2 1 5 109.25562 3214 8 Bend 3 1 4 109.08494 3215 9 Bend 3 1 5 109.03726 3216 10 Bend 4 1 5 115.10167 3217 3218 3219 Making intermediate geometry 3220 3221 3222 3223 Geometry "oniom inter" -> "oniom inter" 3224 --------------------------------------- 3225 3226 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3227 3228 No. Tag Charge X Y Z 3229 ---- ---------------- ---------- -------------- -------------- -------------- 3230 1 C 6.0000 -0.43043666 -0.00256015 -0.00003203 3231 2 H 1.0000 -1.12837167 -0.90435870 -0.00030590 3232 3 H 1.0000 -1.13297237 0.90859637 0.00029355 3233 4 F 9.0000 0.26894922 -0.00108399 -1.09997788 3234 5 H oniom 1.0000 0.12910092 -0.00098685 0.88001140 3235 3236 Atomic Mass 3237 ----------- 3238 3239 C 12.000000 3240 H 1.007825 3241 F 18.998400 3242 H oniom 18.998400 3243 3244 3245 Effective nuclear repulsion energy (a.u.) 78.6991215541 3246 3247 Nuclear Dipole moment (a.u.) 3248 ---------------------------- 3249 X Y Z 3250 ---------------- ---------------- ---------------- 3251 -0.0048247199 -0.0495503299 0.0003682810 3252 3253 3254 3255 Z-matrix (autoz) 3256 -------- 3257 3258 Units are Angstrom for bonds and degrees for angles 3259 3260 Type Name I J K L M Value 3261 ----------- -------- ----- ----- ----- ----- ----- ---------- 3262 1 Stretch 1 2 1.14033 3263 2 Stretch 1 3 1.15055 3264 3 Stretch 1 4 1.30347 3265 4 Stretch 1 5 1.04286 3266 5 Bend 2 1 3 104.62883 3267 6 Bend 2 1 4 109.21365 3268 7 Bend 2 1 5 109.25562 3269 8 Bend 3 1 4 109.08494 3270 9 Bend 3 1 5 109.03726 3271 10 Bend 4 1 5 115.10167 3272 3273 ONIOM LOW+REAL 3274 -------------- 3275 ONIOM LOW+MODEL 3276 --------------- 3277 ONIOM HIGH+MODEL 3278 ---------------- 3279 ONIOM LOW+INTER 3280 --------------- 3281 ONIOM MEDIUM+INTER 3282 ------------------ 3283 ONIOM MEDIUM+MODEL 3284 ------------------ 3285 ONIOM summary 3286 ------------- 3287 3288 + LOW + REAL -234.611823821091 3289 + HIGH + MODEL -40.187549866868 3290 - LOW + MODEL -39.716552726979 3291 ------------ 3292 = ONIOM2 -235.082820960979 3293 3294 + LOW + REAL -234.611823821091 3295 + HIGH + MODEL -40.187549866868 3296 - MED + MODEL -39.969410930194 3297 + MED + INTER -138.267095854931 3298 - LOW + INTER -137.154486565107 3299 ------------ 3300 = ONIOM3 -235.942572047588 3301 3302 step 3 +2 -235.94257205 3303 NWChem ONIOM Module 3304 ------------------- 3305 3306 3307 Theory 3308 ------ 3309 high theory=scf basis="6-31g*" 3310 medium theory=scf basis="3-21g" 3311 low theory=scf basis="sto-3g" 3312 3313 Vectors 3314 ------- 3315 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 3316 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 3317 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 3318 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 3319 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 3320 3321 Geometry 3322 -------- 3323 real 5 atoms with charge 0.0000 3324 inter 4 atoms with charge 0.0000 3325 Bonds between intermediate and real 3326 1 5 0.80 "H oniom" 3327 model 3 atoms with charge 0.0000 3328 Bonds between model and real/intermediate 3329 1 4 0.80 "H oniom" 3330 1 5 0.80 "H oniom" 3331 3332 Making model geometry 3333 3334 3335 3336 Geometry "oniom model" -> "oniom model" 3337 --------------------------------------- 3338 3339 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3340 3341 No. Tag Charge X Y Z 3342 ---- ---------------- ---------- -------------- -------------- -------------- 3343 1 C 6.0000 -0.43060294 -0.00128008 -0.00001602 3344 2 H 1.0000 -1.12957045 -0.90217935 -0.00015295 3345 3 H 1.0000 -1.13187080 0.90429818 0.00014678 3346 4 H oniom 1.0000 0.12915141 -0.00068961 -0.87999435 3347 5 H oniom 1.0000 0.12916585 -0.00049343 0.88000570 3348 3349 Atomic Mass 3350 ----------- 3351 3352 C 12.000000 3353 H 1.007825 3354 H oniom 18.998400 3355 3356 3357 Effective nuclear repulsion energy (a.u.) 78.7139111661 3358 3359 Nuclear Dipole moment (a.u.) 3360 ---------------------------- 3361 X Y Z 3362 ---------------- ---------------- ---------------- 3363 -0.0024123600 -0.0247751649 0.0001841405 3364 3365 3366 3367 Z-matrix (autoz) 3368 -------- 3369 3370 Units are Angstrom for bonds and degrees for angles 3371 3372 Type Name I J K L M Value 3373 ----------- -------- ----- ----- ----- ----- ----- ---------- 3374 1 Stretch 1 2 1.14025 3375 2 Stretch 1 3 1.14536 3376 3 Stretch 1 4 1.04292 3377 4 Stretch 1 5 1.04297 3378 5 Bend 2 1 3 104.43998 3379 6 Bend 2 1 4 109.22934 3380 7 Bend 2 1 5 109.25032 3381 8 Bend 3 1 4 109.16486 3382 9 Bend 3 1 5 109.14096 3383 10 Bend 4 1 5 115.07968 3384 3385 3386 Making intermediate geometry 3387 3388 3389 3390 Geometry "oniom inter" -> "oniom inter" 3391 --------------------------------------- 3392 3393 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3394 3395 No. Tag Charge X Y Z 3396 ---- ---------------- ---------- -------------- -------------- -------------- 3397 1 C 6.0000 -0.43060294 -0.00128008 -0.00001602 3398 2 H 1.0000 -1.12957045 -0.90217935 -0.00015295 3399 3 H 1.0000 -1.13187080 0.90429818 0.00014678 3400 4 F 9.0000 0.26908999 -0.00054199 -1.09998894 3401 5 H oniom 1.0000 0.12916585 -0.00049343 0.88000570 3402 3403 Atomic Mass 3404 ----------- 3405 3406 C 12.000000 3407 H 1.007825 3408 F 18.998400 3409 H oniom 18.998400 3410 3411 3412 Effective nuclear repulsion energy (a.u.) 78.7139111661 3413 3414 Nuclear Dipole moment (a.u.) 3415 ---------------------------- 3416 X Y Z 3417 ---------------- ---------------- ---------------- 3418 -0.0024123600 -0.0247751649 0.0001841405 3419 3420 3421 3422 Z-matrix (autoz) 3423 -------- 3424 3425 Units are Angstrom for bonds and degrees for angles 3426 3427 Type Name I J K L M Value 3428 ----------- -------- ----- ----- ----- ----- ----- ---------- 3429 1 Stretch 1 2 1.14025 3430 2 Stretch 1 3 1.14536 3431 3 Stretch 1 4 1.30365 3432 4 Stretch 1 5 1.04297 3433 5 Bend 2 1 3 104.43998 3434 6 Bend 2 1 4 109.22934 3435 7 Bend 2 1 5 109.25032 3436 8 Bend 3 1 4 109.16486 3437 9 Bend 3 1 5 109.14096 3438 10 Bend 4 1 5 115.07968 3439 3440 ONIOM LOW+REAL 3441 -------------- 3442 ONIOM LOW+MODEL 3443 --------------- 3444 ONIOM HIGH+MODEL 3445 ---------------- 3446 ONIOM LOW+INTER 3447 --------------- 3448 ONIOM MEDIUM+INTER 3449 ------------------ 3450 ONIOM MEDIUM+MODEL 3451 ------------------ 3452 ONIOM summary 3453 ------------- 3454 3455 + LOW + REAL -234.612094783608 3456 + HIGH + MODEL -40.187904100691 3457 - LOW + MODEL -39.717035743600 3458 ------------ 3459 = ONIOM2 -235.082963140699 3460 3461 + LOW + REAL -234.612094783608 3462 + HIGH + MODEL -40.187904100691 3463 - MED + MODEL -39.969759295180 3464 + MED + INTER -138.267476145807 3465 - LOW + INTER -137.154874096697 3466 ------------ 3467 = ONIOM3 -235.942841638229 3468 3469 step 3 +1 -235.94284164 3470 NWChem ONIOM Module 3471 ------------------- 3472 3473 3474 Theory 3475 ------ 3476 high theory=scf basis="6-31g*" 3477 medium theory=scf basis="3-21g" 3478 low theory=scf basis="sto-3g" 3479 3480 Vectors 3481 ------- 3482 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 3483 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 3484 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 3485 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 3486 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 3487 3488 Geometry 3489 -------- 3490 real 5 atoms with charge 0.0000 3491 inter 4 atoms with charge 0.0000 3492 Bonds between intermediate and real 3493 1 5 0.80 "H oniom" 3494 model 3 atoms with charge 0.0000 3495 Bonds between model and real/intermediate 3496 1 4 0.80 "H oniom" 3497 1 5 0.80 "H oniom" 3498 3499 Making model geometry 3500 3501 3502 3503 Geometry "oniom model" -> "oniom model" 3504 --------------------------------------- 3505 3506 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3507 3508 No. Tag Charge X Y Z 3509 ---- ---------------- ---------- -------------- -------------- -------------- 3510 1 C 6.0000 -0.43093552 0.00128008 0.00001602 3511 2 H 1.0000 -1.13196801 -0.89782065 0.00015295 3512 3 H 1.0000 -1.12966766 0.89570182 -0.00014678 3513 4 H oniom 1.0000 0.12931013 0.00068961 -0.88000565 3514 5 H oniom 1.0000 0.12929569 0.00049343 0.87999430 3515 3516 Atomic Mass 3517 ----------- 3518 3519 C 12.000000 3520 H 1.007825 3521 H oniom 18.998400 3522 3523 3524 Effective nuclear repulsion energy (a.u.) 78.7437294224 3525 3526 Nuclear Dipole moment (a.u.) 3527 ---------------------------- 3528 X Y Z 3529 ---------------- ---------------- ---------------- 3530 0.0024123600 0.0247751649 -0.0001841405 3531 3532 3533 3534 Z-matrix (autoz) 3535 -------- 3536 3537 Units are Angstrom for bonds and degrees for angles 3538 3539 Type Name I J K L M Value 3540 ----------- -------- ----- ----- ----- ----- ----- ---------- 3541 1 Stretch 1 2 1.14010 3542 2 Stretch 1 3 1.13500 3543 3 Stretch 1 4 1.04322 3544 4 Stretch 1 5 1.04318 3545 5 Bend 2 1 3 104.05897 3546 6 Bend 2 1 4 109.26087 3547 7 Bend 2 1 5 109.23990 3548 8 Bend 3 1 4 109.32562 3549 9 Bend 3 1 5 109.34964 3550 10 Bend 4 1 5 115.03548 3551 3552 3553 Making intermediate geometry 3554 3555 3556 3557 Geometry "oniom inter" -> "oniom inter" 3558 --------------------------------------- 3559 3560 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3561 3562 No. Tag Charge X Y Z 3563 ---- ---------------- ---------- -------------- -------------- -------------- 3564 1 C 6.0000 -0.43093552 0.00128008 0.00001602 3565 2 H 1.0000 -1.13196801 -0.89782065 0.00015295 3566 3 H 1.0000 -1.12966766 0.89570182 -0.00014678 3567 4 F 9.0000 0.26937154 0.00054199 -1.10001106 3568 5 H oniom 1.0000 0.12929569 0.00049343 0.87999430 3569 3570 Atomic Mass 3571 ----------- 3572 3573 C 12.000000 3574 H 1.007825 3575 F 18.998400 3576 H oniom 18.998400 3577 3578 3579 Effective nuclear repulsion energy (a.u.) 78.7437294224 3580 3581 Nuclear Dipole moment (a.u.) 3582 ---------------------------- 3583 X Y Z 3584 ---------------- ---------------- ---------------- 3585 0.0024123600 0.0247751649 -0.0001841405 3586 3587 3588 3589 Z-matrix (autoz) 3590 -------- 3591 3592 Units are Angstrom for bonds and degrees for angles 3593 3594 Type Name I J K L M Value 3595 ----------- -------- ----- ----- ----- ----- ----- ---------- 3596 1 Stretch 1 2 1.14010 3597 2 Stretch 1 3 1.13500 3598 3 Stretch 1 4 1.30403 3599 4 Stretch 1 5 1.04318 3600 5 Bend 2 1 3 104.05897 3601 6 Bend 2 1 4 109.26087 3602 7 Bend 2 1 5 109.23990 3603 8 Bend 3 1 4 109.32562 3604 9 Bend 3 1 5 109.34964 3605 10 Bend 4 1 5 115.03548 3606 3607 ONIOM LOW+REAL 3608 -------------- 3609 ONIOM LOW+MODEL 3610 --------------- 3611 ONIOM HIGH+MODEL 3612 ---------------- 3613 ONIOM LOW+INTER 3614 --------------- 3615 ONIOM MEDIUM+INTER 3616 ------------------ 3617 ONIOM MEDIUM+MODEL 3618 ------------------ 3619 ONIOM summary 3620 ------------- 3621 3622 + LOW + REAL -234.612517568845 3623 + HIGH + MODEL -40.188525920308 3624 - LOW + MODEL -39.717884234569 3625 ------------ 3626 = ONIOM2 -235.083159254583 3627 3628 + LOW + REAL -234.612517568845 3629 + HIGH + MODEL -40.188525920308 3630 - MED + MODEL -39.970370789729 3631 + MED + INTER -138.268153480918 3632 - LOW + INTER -137.155531304368 3633 ------------ 3634 = ONIOM3 -235.943294875973 3635 3636 step 3 -1 -235.94329488 3637 NWChem ONIOM Module 3638 ------------------- 3639 3640 3641 Theory 3642 ------ 3643 high theory=scf basis="6-31g*" 3644 medium theory=scf basis="3-21g" 3645 low theory=scf basis="sto-3g" 3646 3647 Vectors 3648 ------- 3649 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 3650 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 3651 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 3652 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 3653 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 3654 3655 Geometry 3656 -------- 3657 real 5 atoms with charge 0.0000 3658 inter 4 atoms with charge 0.0000 3659 Bonds between intermediate and real 3660 1 5 0.80 "H oniom" 3661 model 3 atoms with charge 0.0000 3662 Bonds between model and real/intermediate 3663 1 4 0.80 "H oniom" 3664 1 5 0.80 "H oniom" 3665 3666 Making model geometry 3667 3668 3669 3670 Geometry "oniom model" -> "oniom model" 3671 --------------------------------------- 3672 3673 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3674 3675 No. Tag Charge X Y Z 3676 ---- ---------------- ---------- -------------- -------------- -------------- 3677 1 C 6.0000 -0.43110180 0.00256015 0.00003203 3678 2 H 1.0000 -1.13316680 -0.89564130 0.00030590 3679 3 H 1.0000 -1.12856609 0.89140363 -0.00029355 3680 4 H oniom 1.0000 0.12938949 0.00137922 -0.88001129 3681 5 H oniom 1.0000 0.12936061 0.00098685 0.87998860 3682 3683 Atomic Mass 3684 ----------- 3685 3686 C 12.000000 3687 H 1.007825 3688 H oniom 18.998400 3689 3690 3691 Effective nuclear repulsion energy (a.u.) 78.7587600413 3692 3693 Nuclear Dipole moment (a.u.) 3694 ---------------------------- 3695 X Y Z 3696 ---------------- ---------------- ---------------- 3697 0.0048247199 0.0495503299 -0.0003682810 3698 3699 3700 3701 Z-matrix (autoz) 3702 -------- 3703 3704 Units are Angstrom for bonds and degrees for angles 3705 3706 Type Name I J K L M Value 3707 ----------- -------- ----- ----- ----- ----- ----- ---------- 3708 1 Stretch 1 2 1.14003 3709 2 Stretch 1 3 1.12982 3710 3 Stretch 1 4 1.04337 3711 4 Stretch 1 5 1.04329 3712 5 Bend 2 1 3 103.86677 3713 6 Bend 2 1 4 109.27670 3714 7 Bend 2 1 5 109.23478 3715 8 Bend 3 1 4 109.40646 3716 9 Bend 3 1 5 109.45464 3717 10 Bend 4 1 5 115.01327 3718 3719 3720 Making intermediate geometry 3721 3722 3723 3724 Geometry "oniom inter" -> "oniom inter" 3725 --------------------------------------- 3726 3727 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3728 3729 No. Tag Charge X Y Z 3730 ---- ---------------- ---------- -------------- -------------- -------------- 3731 1 C 6.0000 -0.43110180 0.00256015 0.00003203 3732 2 H 1.0000 -1.13316680 -0.89564130 0.00030590 3733 3 H 1.0000 -1.12856609 0.89140363 -0.00029355 3734 4 F 9.0000 0.26951232 0.00108399 -1.10002212 3735 5 H oniom 1.0000 0.12936061 0.00098685 0.87998860 3736 3737 Atomic Mass 3738 ----------- 3739 3740 C 12.000000 3741 H 1.007825 3742 F 18.998400 3743 H oniom 18.998400 3744 3745 3746 Effective nuclear repulsion energy (a.u.) 78.7587600413 3747 3748 Nuclear Dipole moment (a.u.) 3749 ---------------------------- 3750 X Y Z 3751 ---------------- ---------------- ---------------- 3752 0.0048247199 0.0495503299 -0.0003682810 3753 3754 3755 3756 Z-matrix (autoz) 3757 -------- 3758 3759 Units are Angstrom for bonds and degrees for angles 3760 3761 Type Name I J K L M Value 3762 ----------- -------- ----- ----- ----- ----- ----- ---------- 3763 1 Stretch 1 2 1.14003 3764 2 Stretch 1 3 1.12982 3765 3 Stretch 1 4 1.30422 3766 4 Stretch 1 5 1.04329 3767 5 Bend 2 1 3 103.86677 3768 6 Bend 2 1 4 109.27670 3769 7 Bend 2 1 5 109.23478 3770 8 Bend 3 1 4 109.40646 3771 9 Bend 3 1 5 109.45464 3772 10 Bend 4 1 5 115.01327 3773 3774 ONIOM LOW+REAL 3775 -------------- 3776 ONIOM LOW+MODEL 3777 --------------- 3778 ONIOM HIGH+MODEL 3779 ---------------- 3780 ONIOM LOW+INTER 3781 --------------- 3782 ONIOM MEDIUM+INTER 3783 ------------------ 3784 ONIOM MEDIUM+MODEL 3785 ------------------ 3786 ONIOM summary 3787 ------------- 3788 3789 + LOW + REAL -234.612667618681 3790 + HIGH + MODEL -40.188791933873 3791 - LOW + MODEL -39.718247978069 3792 ------------ 3793 = ONIOM2 -235.083211574485 3794 3795 + LOW + REAL -234.612667618681 3796 + HIGH + MODEL -40.188791933873 3797 - MED + MODEL -39.970632304477 3798 + MED + INTER -138.268448873753 3799 - LOW + INTER -137.155799227385 3800 ------------ 3801 = ONIOM3 -235.943476894445 3802 3803 step 3 -2 -235.94347689 3804 gradient 0.022675 (3pt was 0.022662) 3805 NWChem ONIOM Module 3806 ------------------- 3807 3808 3809 Theory 3810 ------ 3811 high theory=scf basis="6-31g*" 3812 medium theory=scf basis="3-21g" 3813 low theory=scf basis="sto-3g" 3814 3815 Vectors 3816 ------- 3817 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 3818 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 3819 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 3820 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 3821 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 3822 3823 Geometry 3824 -------- 3825 real 5 atoms with charge 0.0000 3826 inter 4 atoms with charge 0.0000 3827 Bonds between intermediate and real 3828 1 5 0.80 "H oniom" 3829 model 3 atoms with charge 0.0000 3830 Bonds between model and real/intermediate 3831 1 4 0.80 "H oniom" 3832 1 5 0.80 "H oniom" 3833 3834 Making model geometry 3835 3836 3837 3838 Geometry "oniom model" -> "oniom model" 3839 --------------------------------------- 3840 3841 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3842 3843 No. Tag Charge X Y Z 3844 ---- ---------------- ---------- -------------- -------------- -------------- 3845 1 C 6.0000 -0.43423837 0.00073439 -0.00175029 3846 2 H 1.0000 -1.13378456 -0.90045297 -0.00112523 3847 3 H 1.0000 -1.13414804 0.90031945 -0.00120633 3848 4 H oniom 1.0000 0.13084975 -0.00006692 -0.87718343 3849 5 H oniom 1.0000 0.13411476 -0.00012001 0.87974880 3850 3851 Atomic Mass 3852 ----------- 3853 3854 C 12.000000 3855 H 1.007825 3856 H oniom 18.998400 3857 3858 3859 Effective nuclear repulsion energy (a.u.) 78.6414924984 3860 3861 Nuclear Dipole moment (a.u.) 3862 ---------------------------- 3863 X Y Z 3864 ---------------- ---------------- ---------------- 3865 0.1163325430 -0.0021447516 0.0451708438 3866 3867 3868 3869 Z-matrix (autoz) 3870 -------- 3871 3872 Units are Angstrom for bonds and degrees for angles 3873 3874 Type Name I J K L M Value 3875 ----------- -------- ----- ----- ----- ----- ----- ---------- 3876 1 Stretch 1 2 1.14083 3877 2 Stretch 1 3 1.13979 3878 3 Stretch 1 4 1.04197 3879 4 Stretch 1 5 1.04884 3880 5 Bend 2 1 3 104.29539 3881 6 Bend 2 1 4 109.41451 3882 7 Bend 2 1 5 109.34009 3883 8 Bend 3 1 4 109.51369 3884 9 Bend 3 1 5 109.45079 3885 10 Bend 4 1 5 114.34568 3886 3887 3888 Making intermediate geometry 3889 3890 3891 3892 Geometry "oniom inter" -> "oniom inter" 3893 --------------------------------------- 3894 3895 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3896 3897 No. Tag Charge X Y Z 3898 ---- ---------------- ---------- -------------- -------------- -------------- 3899 1 C 6.0000 -0.43423837 0.00073439 -0.00175029 3900 2 H 1.0000 -1.13378456 -0.90045297 -0.00112523 3901 3 H 1.0000 -1.13414804 0.90031945 -0.00120633 3902 4 F 9.0000 0.27212177 -0.00026725 -1.09604172 3903 5 H oniom 1.0000 0.13411476 -0.00012001 0.87974880 3904 3905 Atomic Mass 3906 ----------- 3907 3908 C 12.000000 3909 H 1.007825 3910 F 18.998400 3911 H oniom 18.998400 3912 3913 3914 Effective nuclear repulsion energy (a.u.) 78.6414924984 3915 3916 Nuclear Dipole moment (a.u.) 3917 ---------------------------- 3918 X Y Z 3919 ---------------- ---------------- ---------------- 3920 0.1163325430 -0.0021447516 0.0451708438 3921 3922 3923 3924 Z-matrix (autoz) 3925 -------- 3926 3927 Units are Angstrom for bonds and degrees for angles 3928 3929 Type Name I J K L M Value 3930 ----------- -------- ----- ----- ----- ----- ----- ---------- 3931 1 Stretch 1 2 1.14083 3932 2 Stretch 1 3 1.13979 3933 3 Stretch 1 4 1.30247 3934 4 Stretch 1 5 1.04884 3935 5 Bend 2 1 3 104.29539 3936 6 Bend 2 1 4 109.41451 3937 7 Bend 2 1 5 109.34009 3938 8 Bend 3 1 4 109.51369 3939 9 Bend 3 1 5 109.45079 3940 10 Bend 4 1 5 114.34568 3941 3942 ONIOM LOW+REAL 3943 -------------- 3944 ONIOM LOW+MODEL 3945 --------------- 3946 ONIOM HIGH+MODEL 3947 ---------------- 3948 ONIOM LOW+INTER 3949 --------------- 3950 ONIOM MEDIUM+INTER 3951 ------------------ 3952 ONIOM MEDIUM+MODEL 3953 ------------------ 3954 ONIOM summary 3955 ------------- 3956 3957 + LOW + REAL -234.613643774620 3958 + HIGH + MODEL -40.188583774040 3959 - LOW + MODEL -39.717952993654 3960 ------------ 3961 = ONIOM2 -235.084274555007 3962 3963 + LOW + REAL -234.613643774620 3964 + HIGH + MODEL -40.188583774040 3965 - MED + MODEL -39.970420921884 3966 + MED + INTER -138.268064740717 3967 - LOW + INTER -137.155709824990 3968 ------------ 3969 = ONIOM3 -235.944161542504 3970 3971 step 4 +2 -235.94416154 3972 NWChem ONIOM Module 3973 ------------------- 3974 3975 3976 Theory 3977 ------ 3978 high theory=scf basis="6-31g*" 3979 medium theory=scf basis="3-21g" 3980 low theory=scf basis="sto-3g" 3981 3982 Vectors 3983 ------- 3984 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 3985 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 3986 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 3987 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 3988 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 3989 3990 Geometry 3991 -------- 3992 real 5 atoms with charge 0.0000 3993 inter 4 atoms with charge 0.0000 3994 Bonds between intermediate and real 3995 1 5 0.80 "H oniom" 3996 model 3 atoms with charge 0.0000 3997 Bonds between model and real/intermediate 3998 1 4 0.80 "H oniom" 3999 1 5 0.80 "H oniom" 4000 4001 Making model geometry 4002 4003 4004 4005 Geometry "oniom model" -> "oniom model" 4006 --------------------------------------- 4007 4008 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4009 4010 No. Tag Charge X Y Z 4011 ---- ---------------- ---------- -------------- -------------- -------------- 4012 1 C 6.0000 -0.43250380 0.00036719 -0.00087514 4013 2 H 1.0000 -1.13227690 -0.90022649 -0.00056261 4014 3 H 1.0000 -1.13245864 0.90015972 -0.00060317 4015 4 H oniom 1.0000 0.13004026 -0.00003346 -0.87859172 4016 5 H oniom 1.0000 0.13167276 -0.00006001 0.87987440 4017 4018 Atomic Mass 4019 ----------- 4020 4021 C 12.000000 4022 H 1.007825 4023 H oniom 18.998400 4024 4025 4026 Effective nuclear repulsion energy (a.u.) 78.6851680108 4027 4028 Nuclear Dipole moment (a.u.) 4029 ---------------------------- 4030 X Y Z 4031 ---------------- ---------------- ---------------- 4032 0.0581662715 -0.0010723758 0.0225854219 4033 4034 4035 4036 Z-matrix (autoz) 4037 -------- 4038 4039 Units are Angstrom for bonds and degrees for angles 4040 4041 Type Name I J K L M Value 4042 ----------- -------- ----- ----- ----- ----- ----- ---------- 4043 1 Stretch 1 2 1.14050 4044 2 Stretch 1 3 1.13998 4045 3 Stretch 1 4 1.04252 4046 4 Stretch 1 5 1.04595 4047 5 Bend 2 1 3 104.27273 4048 6 Bend 2 1 4 109.32994 4049 7 Bend 2 1 5 109.29291 4050 8 Bend 3 1 4 109.37939 4051 9 Bend 3 1 5 109.34828 4052 10 Bend 4 1 5 114.70129 4053 4054 4055 Making intermediate geometry 4056 4057 4058 4059 Geometry "oniom inter" -> "oniom inter" 4060 --------------------------------------- 4061 4062 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4063 4064 No. Tag Charge X Y Z 4065 ---- ---------------- ---------- -------------- -------------- -------------- 4066 1 C 6.0000 -0.43250380 0.00036719 -0.00087514 4067 2 H 1.0000 -1.13227690 -0.90022649 -0.00056261 4068 3 H 1.0000 -1.13245864 0.90015972 -0.00060317 4069 4 F 9.0000 0.27067627 -0.00013363 -1.09802086 4070 5 H oniom 1.0000 0.13167276 -0.00006001 0.87987440 4071 4072 Atomic Mass 4073 ----------- 4074 4075 C 12.000000 4076 H 1.007825 4077 F 18.998400 4078 H oniom 18.998400 4079 4080 4081 Effective nuclear repulsion energy (a.u.) 78.6851680108 4082 4083 Nuclear Dipole moment (a.u.) 4084 ---------------------------- 4085 X Y Z 4086 ---------------- ---------------- ---------------- 4087 0.0581662715 -0.0010723758 0.0225854219 4088 4089 4090 4091 Z-matrix (autoz) 4092 -------- 4093 4094 Units are Angstrom for bonds and degrees for angles 4095 4096 Type Name I J K L M Value 4097 ----------- -------- ----- ----- ----- ----- ----- ---------- 4098 1 Stretch 1 2 1.14050 4099 2 Stretch 1 3 1.13998 4100 3 Stretch 1 4 1.30315 4101 4 Stretch 1 5 1.04595 4102 5 Bend 2 1 3 104.27273 4103 6 Bend 2 1 4 109.32994 4104 7 Bend 2 1 5 109.29291 4105 8 Bend 3 1 4 109.37939 4106 9 Bend 3 1 5 109.34828 4107 10 Bend 4 1 5 114.70129 4108 4109 ONIOM LOW+REAL 4110 -------------- 4111 ONIOM LOW+MODEL 4112 --------------- 4113 ONIOM HIGH+MODEL 4114 ---------------- 4115 ONIOM LOW+INTER 4116 --------------- 4117 ONIOM MEDIUM+INTER 4118 ------------------ 4119 ONIOM MEDIUM+MODEL 4120 ------------------ 4121 ONIOM summary 4122 ------------- 4123 4124 + LOW + REAL -234.613008537962 4125 + HIGH + MODEL -40.188416837502 4126 - LOW + MODEL -39.717729048840 4127 ------------ 4128 = ONIOM2 -235.083696326624 4129 4130 + LOW + REAL -234.613008537962 4131 + HIGH + MODEL -40.188416837502 4132 - MED + MODEL -39.970260327653 4133 + MED + INTER -138.267958615020 4134 - LOW + INTER -137.155479902736 4135 ------------ 4136 = ONIOM3 -235.943643760095 4137 4138 step 4 +1 -235.94364376 4139 NWChem ONIOM Module 4140 ------------------- 4141 4142 4143 Theory 4144 ------ 4145 high theory=scf basis="6-31g*" 4146 medium theory=scf basis="3-21g" 4147 low theory=scf basis="sto-3g" 4148 4149 Vectors 4150 ------- 4151 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 4152 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 4153 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 4154 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 4155 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 4156 4157 Geometry 4158 -------- 4159 real 5 atoms with charge 0.0000 4160 inter 4 atoms with charge 0.0000 4161 Bonds between intermediate and real 4162 1 5 0.80 "H oniom" 4163 model 3 atoms with charge 0.0000 4164 Bonds between model and real/intermediate 4165 1 4 0.80 "H oniom" 4166 1 5 0.80 "H oniom" 4167 4168 Making model geometry 4169 4170 4171 4172 Geometry "oniom model" -> "oniom model" 4173 --------------------------------------- 4174 4175 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4176 4177 No. Tag Charge X Y Z 4178 ---- ---------------- ---------- -------------- -------------- -------------- 4179 1 C 6.0000 -0.42903466 -0.00036719 0.00087514 4180 2 H 1.0000 -1.12926157 -0.89977351 0.00056261 4181 3 H 1.0000 -1.12907982 0.89984028 0.00060317 4182 4 H oniom 1.0000 0.12842128 0.00003346 -0.88140828 4183 5 H oniom 1.0000 0.12678877 0.00006001 0.88012560 4184 4185 Atomic Mass 4186 ----------- 4187 4188 C 12.000000 4189 H 1.007825 4190 H oniom 18.998400 4191 4192 4193 Effective nuclear repulsion energy (a.u.) 78.7723277696 4194 4195 Nuclear Dipole moment (a.u.) 4196 ---------------------------- 4197 X Y Z 4198 ---------------- ---------------- ---------------- 4199 -0.0581662715 0.0010723758 -0.0225854219 4200 4201 4202 4203 Z-matrix (autoz) 4204 -------- 4205 4206 Units are Angstrom for bonds and degrees for angles 4207 4208 Type Name I J K L M Value 4209 ----------- -------- ----- ----- ----- ----- ----- ---------- 4210 1 Stretch 1 2 1.13985 4211 2 Stretch 1 3 1.14037 4212 3 Stretch 1 4 1.04364 4213 4 Stretch 1 5 1.04020 4214 5 Bend 2 1 3 104.22731 4215 6 Bend 2 1 4 109.15995 4216 7 Bend 2 1 5 109.19662 4217 8 Bend 3 1 4 109.11078 4218 9 Bend 3 1 5 109.14121 4219 10 Bend 4 1 5 115.41466 4220 4221 4222 Making intermediate geometry 4223 4224 4225 4226 Geometry "oniom inter" -> "oniom inter" 4227 --------------------------------------- 4228 4229 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4230 4231 No. Tag Charge X Y Z 4232 ---- ---------------- ---------- -------------- -------------- -------------- 4233 1 C 6.0000 -0.42903466 -0.00036719 0.00087514 4234 2 H 1.0000 -1.12926157 -0.89977351 0.00056261 4235 3 H 1.0000 -1.12907982 0.89984028 0.00060317 4236 4 F 9.0000 0.26778527 0.00013363 -1.10197914 4237 5 H oniom 1.0000 0.12678877 0.00006001 0.88012560 4238 4239 Atomic Mass 4240 ----------- 4241 4242 C 12.000000 4243 H 1.007825 4244 F 18.998400 4245 H oniom 18.998400 4246 4247 4248 Effective nuclear repulsion energy (a.u.) 78.7723277696 4249 4250 Nuclear Dipole moment (a.u.) 4251 ---------------------------- 4252 X Y Z 4253 ---------------- ---------------- ---------------- 4254 -0.0581662715 0.0010723758 -0.0225854219 4255 4256 4257 4258 Z-matrix (autoz) 4259 -------- 4260 4261 Units are Angstrom for bonds and degrees for angles 4262 4263 Type Name I J K L M Value 4264 ----------- -------- ----- ----- ----- ----- ----- ---------- 4265 1 Stretch 1 2 1.13985 4266 2 Stretch 1 3 1.14037 4267 3 Stretch 1 4 1.30455 4268 4 Stretch 1 5 1.04020 4269 5 Bend 2 1 3 104.22731 4270 6 Bend 2 1 4 109.15995 4271 7 Bend 2 1 5 109.19662 4272 8 Bend 3 1 4 109.11078 4273 9 Bend 3 1 5 109.14121 4274 10 Bend 4 1 5 115.41466 4275 4276 ONIOM LOW+REAL 4277 -------------- 4278 ONIOM LOW+MODEL 4279 --------------- 4280 ONIOM HIGH+MODEL 4281 ---------------- 4282 ONIOM LOW+INTER 4283 --------------- 4284 ONIOM MEDIUM+INTER 4285 ------------------ 4286 ONIOM MEDIUM+MODEL 4287 ------------------ 4288 ONIOM summary 4289 ------------- 4290 4291 + LOW + REAL -234.611596649932 4292 + HIGH + MODEL -40.188022231037 4293 - LOW + MODEL -39.717205295847 4294 ------------ 4295 = ONIOM2 -235.082413585122 4296 4297 + LOW + REAL -234.611596649932 4298 + HIGH + MODEL -40.188022231037 4299 - MED + MODEL -39.969878313816 4300 + MED + INTER -138.267675571403 4301 - LOW + INTER -137.154937861964 4302 ------------ 4303 = ONIOM3 -235.942478276592 4304 4305 step 4 -1 -235.94247828 4306 NWChem ONIOM Module 4307 ------------------- 4308 4309 4310 Theory 4311 ------ 4312 high theory=scf basis="6-31g*" 4313 medium theory=scf basis="3-21g" 4314 low theory=scf basis="sto-3g" 4315 4316 Vectors 4317 ------- 4318 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 4319 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 4320 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 4321 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 4322 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 4323 4324 Geometry 4325 -------- 4326 real 5 atoms with charge 0.0000 4327 inter 4 atoms with charge 0.0000 4328 Bonds between intermediate and real 4329 1 5 0.80 "H oniom" 4330 model 3 atoms with charge 0.0000 4331 Bonds between model and real/intermediate 4332 1 4 0.80 "H oniom" 4333 1 5 0.80 "H oniom" 4334 4335 Making model geometry 4336 4337 4338 4339 Geometry "oniom model" -> "oniom model" 4340 --------------------------------------- 4341 4342 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4343 4344 No. Tag Charge X Y Z 4345 ---- ---------------- ---------- -------------- -------------- -------------- 4346 1 C 6.0000 -0.42730009 -0.00073439 0.00175029 4347 2 H 1.0000 -1.12775390 -0.89954703 0.00112523 4348 3 H 1.0000 -1.12739042 0.89968055 0.00120633 4349 4 H oniom 1.0000 0.12761179 0.00006692 -0.88281657 4350 5 H oniom 1.0000 0.12434678 0.00012001 0.88025120 4351 4352 Atomic Mass 4353 ----------- 4354 4355 C 12.000000 4356 H 1.007825 4357 H oniom 18.998400 4358 4359 4360 Effective nuclear repulsion energy (a.u.) 78.8158098082 4361 4362 Nuclear Dipole moment (a.u.) 4363 ---------------------------- 4364 X Y Z 4365 ---------------- ---------------- ---------------- 4366 -0.1163325430 0.0021447516 -0.0451708438 4367 4368 4369 4370 Z-matrix (autoz) 4371 -------- 4372 4373 Units are Angstrom for bonds and degrees for angles 4374 4375 Type Name I J K L M Value 4376 ----------- -------- ----- ----- ----- ----- ----- ---------- 4377 1 Stretch 1 2 1.13952 4378 2 Stretch 1 3 1.14056 4379 3 Stretch 1 4 1.04422 4380 4 Stretch 1 5 1.03734 4381 5 Bend 2 1 3 104.20456 4382 6 Bend 2 1 4 109.07454 4383 7 Bend 2 1 5 109.14750 4384 8 Bend 3 1 4 108.97648 4385 9 Bend 3 1 5 109.03664 4386 10 Bend 4 1 5 115.77242 4387 4388 4389 Making intermediate geometry 4390 4391 4392 4393 Geometry "oniom inter" -> "oniom inter" 4394 --------------------------------------- 4395 4396 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4397 4398 No. Tag Charge X Y Z 4399 ---- ---------------- ---------- -------------- -------------- -------------- 4400 1 C 6.0000 -0.42730009 -0.00073439 0.00175029 4401 2 H 1.0000 -1.12775390 -0.89954703 0.00112523 4402 3 H 1.0000 -1.12739042 0.89968055 0.00120633 4403 4 F 9.0000 0.26633976 0.00026725 -1.10395828 4404 5 H oniom 1.0000 0.12434678 0.00012001 0.88025120 4405 4406 Atomic Mass 4407 ----------- 4408 4409 C 12.000000 4410 H 1.007825 4411 F 18.998400 4412 H oniom 18.998400 4413 4414 4415 Effective nuclear repulsion energy (a.u.) 78.8158098082 4416 4417 Nuclear Dipole moment (a.u.) 4418 ---------------------------- 4419 X Y Z 4420 ---------------- ---------------- ---------------- 4421 -0.1163325430 0.0021447516 -0.0451708438 4422 4423 4424 4425 Z-matrix (autoz) 4426 -------- 4427 4428 Units are Angstrom for bonds and degrees for angles 4429 4430 Type Name I J K L M Value 4431 ----------- -------- ----- ----- ----- ----- ----- ---------- 4432 1 Stretch 1 2 1.13952 4433 2 Stretch 1 3 1.14056 4434 3 Stretch 1 4 1.30527 4435 4 Stretch 1 5 1.03734 4436 5 Bend 2 1 3 104.20456 4437 6 Bend 2 1 4 109.07454 4438 7 Bend 2 1 5 109.14750 4439 8 Bend 3 1 4 108.97648 4440 9 Bend 3 1 5 109.03664 4441 10 Bend 4 1 5 115.77242 4442 4443 ONIOM LOW+REAL 4444 -------------- 4445 ONIOM LOW+MODEL 4446 --------------- 4447 ONIOM HIGH+MODEL 4448 ---------------- 4449 ONIOM LOW+INTER 4450 --------------- 4451 ONIOM MEDIUM+INTER 4452 ------------------ 4453 ONIOM MEDIUM+MODEL 4454 ------------------ 4455 ONIOM summary 4456 ------------- 4457 4458 + LOW + REAL -234.610819023546 4459 + HIGH + MODEL -40.187794235272 4460 - LOW + MODEL -39.716905195816 4461 ------------ 4462 = ONIOM2 -235.081708063003 4463 4464 + LOW + REAL -234.610819023546 4465 + HIGH + MODEL -40.187794235272 4466 - MED + MODEL -39.969656559077 4467 + MED + INTER -138.267498247358 4468 - LOW + INTER -137.154625440718 4469 ------------ 4470 = ONIOM3 -235.941829506381 4471 4472 step 4 -2 -235.94182951 4473 gradient -0.058265 (3pt was -0.058274) 4474 NWChem ONIOM Module 4475 ------------------- 4476 4477 4478 Theory 4479 ------ 4480 high theory=scf basis="6-31g*" 4481 medium theory=scf basis="3-21g" 4482 low theory=scf basis="sto-3g" 4483 4484 Vectors 4485 ------- 4486 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 4487 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 4488 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 4489 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 4490 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 4491 4492 Geometry 4493 -------- 4494 real 5 atoms with charge 0.0000 4495 inter 4 atoms with charge 0.0000 4496 Bonds between intermediate and real 4497 1 5 0.80 "H oniom" 4498 model 3 atoms with charge 0.0000 4499 Bonds between model and real/intermediate 4500 1 4 0.80 "H oniom" 4501 1 5 0.80 "H oniom" 4502 4503 Making model geometry 4504 4505 4506 4507 Geometry "oniom model" -> "oniom model" 4508 --------------------------------------- 4509 4510 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4511 4512 No. Tag Charge X Y Z 4513 ---- ---------------- ---------- -------------- -------------- -------------- 4514 1 C 6.0000 -0.42224132 -0.00001303 0.00001998 4515 2 H 1.0000 -1.13537333 -0.90008232 -0.00000131 4516 3 H 1.0000 -1.13500961 0.89985501 0.00000024 4517 4 H oniom 1.0000 0.13106752 0.00009302 -0.88000369 4518 5 H oniom 1.0000 0.13105843 0.00009404 0.87999655 4519 4520 Atomic Mass 4521 ----------- 4522 4523 C 12.000000 4524 H 1.007825 4525 H oniom 18.998400 4526 4527 4528 Effective nuclear repulsion energy (a.u.) 78.8257435100 4529 4530 Nuclear Dipole moment (a.u.) 4531 ---------------------------- 4532 X Y Z 4533 ---------------- ---------------- ---------------- 4534 0.0853628241 0.0035101962 -0.0000971464 4535 4536 4537 4538 Z-matrix (autoz) 4539 -------- 4540 4541 Units are Angstrom for bonds and degrees for angles 4542 4543 Type Name I J K L M Value 4544 ----------- -------- ----- ----- ----- ----- ----- ---------- 4545 1 Stretch 1 2 1.14834 4546 2 Stretch 1 3 1.14796 4547 3 Stretch 1 4 1.03952 4548 4 Stretch 1 5 1.03947 4549 5 Bend 2 1 3 103.22786 4550 6 Bend 2 1 4 109.30604 4551 7 Bend 2 1 5 109.30852 4552 8 Bend 3 1 4 109.29286 4553 9 Bend 3 1 5 109.29512 4554 10 Bend 4 1 5 115.68035 4555 4556 4557 Making intermediate geometry 4558 4559 4560 4561 Geometry "oniom inter" -> "oniom inter" 4562 --------------------------------------- 4563 4564 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4565 4566 No. Tag Charge X Y Z 4567 ---- ---------------- ---------- -------------- -------------- -------------- 4568 1 C 6.0000 -0.42224132 -0.00001303 0.00001998 4569 2 H 1.0000 -1.13537333 -0.90008232 -0.00000131 4570 3 H 1.0000 -1.13500961 0.89985501 0.00000024 4571 4 F 9.0000 0.26939473 0.00011953 -1.10000960 4572 5 H oniom 1.0000 0.13105843 0.00009404 0.87999655 4573 4574 Atomic Mass 4575 ----------- 4576 4577 C 12.000000 4578 H 1.007825 4579 F 18.998400 4580 H oniom 18.998400 4581 4582 4583 Effective nuclear repulsion energy (a.u.) 78.8257435100 4584 4585 Nuclear Dipole moment (a.u.) 4586 ---------------------------- 4587 X Y Z 4588 ---------------- ---------------- ---------------- 4589 0.0853628241 0.0035101962 -0.0000971464 4590 4591 4592 4593 Z-matrix (autoz) 4594 -------- 4595 4596 Units are Angstrom for bonds and degrees for angles 4597 4598 Type Name I J K L M Value 4599 ----------- -------- ----- ----- ----- ----- ----- ---------- 4600 1 Stretch 1 2 1.14834 4601 2 Stretch 1 3 1.14796 4602 3 Stretch 1 4 1.29939 4603 4 Stretch 1 5 1.03947 4604 5 Bend 2 1 3 103.22786 4605 6 Bend 2 1 4 109.30604 4606 7 Bend 2 1 5 109.30852 4607 8 Bend 3 1 4 109.29286 4608 9 Bend 3 1 5 109.29512 4609 10 Bend 4 1 5 115.68035 4610 4611 ONIOM LOW+REAL 4612 -------------- 4613 ONIOM LOW+MODEL 4614 --------------- 4615 ONIOM HIGH+MODEL 4616 ---------------- 4617 ONIOM LOW+INTER 4618 --------------- 4619 ONIOM MEDIUM+INTER 4620 ------------------ 4621 ONIOM MEDIUM+MODEL 4622 ------------------ 4623 ONIOM summary 4624 ------------- 4625 4626 + LOW + REAL -234.609570816555 4627 + HIGH + MODEL -40.186428211398 4628 - LOW + MODEL -39.715025447852 4629 ------------ 4630 = ONIOM2 -235.080973580100 4631 4632 + LOW + REAL -234.609570816555 4633 + HIGH + MODEL -40.186428211398 4634 - MED + MODEL -39.968316150693 4635 + MED + INTER -138.265480718283 4636 - LOW + INTER -137.152603291024 4637 ------------ 4638 = ONIOM3 -235.940560304519 4639 4640 step 5 +2 -235.94056030 4641 NWChem ONIOM Module 4642 ------------------- 4643 4644 4645 Theory 4646 ------ 4647 high theory=scf basis="6-31g*" 4648 medium theory=scf basis="3-21g" 4649 low theory=scf basis="sto-3g" 4650 4651 Vectors 4652 ------- 4653 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 4654 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 4655 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 4656 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 4657 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 4658 4659 Geometry 4660 -------- 4661 real 5 atoms with charge 0.0000 4662 inter 4 atoms with charge 0.0000 4663 Bonds between intermediate and real 4664 1 5 0.80 "H oniom" 4665 model 3 atoms with charge 0.0000 4666 Bonds between model and real/intermediate 4667 1 4 0.80 "H oniom" 4668 1 5 0.80 "H oniom" 4669 4670 Making model geometry 4671 4672 4673 4674 Geometry "oniom model" -> "oniom model" 4675 --------------------------------------- 4676 4677 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4678 4679 No. Tag Charge X Y Z 4680 ---- ---------------- ---------- -------------- -------------- -------------- 4681 1 C 6.0000 -0.42650527 -0.00000652 0.00000999 4682 2 H 1.0000 -1.13307128 -0.90004116 -0.00000065 4683 3 H 1.0000 -1.13288942 0.89992751 0.00000012 4684 4 H oniom 1.0000 0.13014914 0.00004651 -0.88000184 4685 5 H oniom 1.0000 0.13014460 0.00004702 0.87999827 4686 4687 Atomic Mass 4688 ----------- 4689 4690 C 12.000000 4691 H 1.007825 4692 H oniom 18.998400 4693 4694 4695 Effective nuclear repulsion energy (a.u.) 78.7772791209 4696 4697 Nuclear Dipole moment (a.u.) 4698 ---------------------------- 4699 X Y Z 4700 ---------------- ---------------- ---------------- 4701 0.0426814120 0.0017550981 -0.0000485732 4702 4703 4704 4705 Z-matrix (autoz) 4706 -------- 4707 4708 Units are Angstrom for bonds and degrees for angles 4709 4710 Type Name I J K L M Value 4711 ----------- -------- ----- ----- ----- ----- ----- ---------- 4712 1 Stretch 1 2 1.14425 4713 2 Stretch 1 3 1.14405 4714 3 Stretch 1 4 1.04129 4715 4 Stretch 1 5 1.04127 4716 5 Bend 2 1 3 103.73717 4717 6 Bend 2 1 4 109.27689 4718 7 Bend 2 1 5 109.27813 4719 8 Bend 3 1 4 109.27025 4720 9 Bend 3 1 5 109.27138 4721 10 Bend 4 1 5 115.36845 4722 4723 4724 Making intermediate geometry 4725 4726 4727 4728 Geometry "oniom inter" -> "oniom inter" 4729 --------------------------------------- 4730 4731 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4732 4733 No. Tag Charge X Y Z 4734 ---- ---------------- ---------- -------------- -------------- -------------- 4735 1 C 6.0000 -0.42650527 -0.00000652 0.00000999 4736 2 H 1.0000 -1.13307128 -0.90004116 -0.00000065 4737 3 H 1.0000 -1.13288942 0.89992751 0.00000012 4738 4 F 9.0000 0.26931275 0.00005977 -1.10000480 4739 5 H oniom 1.0000 0.13014460 0.00004702 0.87999827 4740 4741 Atomic Mass 4742 ----------- 4743 4744 C 12.000000 4745 H 1.007825 4746 F 18.998400 4747 H oniom 18.998400 4748 4749 4750 Effective nuclear repulsion energy (a.u.) 78.7772791209 4751 4752 Nuclear Dipole moment (a.u.) 4753 ---------------------------- 4754 X Y Z 4755 ---------------- ---------------- ---------------- 4756 0.0426814120 0.0017550981 -0.0000485732 4757 4758 4759 4760 Z-matrix (autoz) 4761 -------- 4762 4763 Units are Angstrom for bonds and degrees for angles 4764 4765 Type Name I J K L M Value 4766 ----------- -------- ----- ----- ----- ----- ----- ---------- 4767 1 Stretch 1 2 1.14425 4768 2 Stretch 1 3 1.14405 4769 3 Stretch 1 4 1.30161 4770 4 Stretch 1 5 1.04127 4771 5 Bend 2 1 3 103.73717 4772 6 Bend 2 1 4 109.27689 4773 7 Bend 2 1 5 109.27813 4774 8 Bend 3 1 4 109.27025 4775 9 Bend 3 1 5 109.27138 4776 10 Bend 4 1 5 115.36845 4777 4778 ONIOM LOW+REAL 4779 -------------- 4780 ONIOM LOW+MODEL 4781 --------------- 4782 ONIOM HIGH+MODEL 4783 ---------------- 4784 ONIOM LOW+INTER 4785 --------------- 4786 ONIOM MEDIUM+INTER 4787 ------------------ 4788 ONIOM MEDIUM+MODEL 4789 ------------------ 4790 ONIOM summary 4791 ------------- 4792 4793 + LOW + REAL -234.610991781700 4794 + HIGH + MODEL -40.187355744045 4795 - LOW + MODEL -39.716289570550 4796 ------------ 4797 = ONIOM2 -235.082057955195 4798 4799 + LOW + REAL -234.610991781700 4800 + HIGH + MODEL -40.187355744045 4801 - MED + MODEL -39.969223952799 4802 + MED + INTER -138.266683871576 4803 - LOW + INTER -137.153952691440 4804 ------------ 4805 = ONIOM3 -235.941854753082 4806 4807 step 5 +1 -235.94185475 4808 NWChem ONIOM Module 4809 ------------------- 4810 4811 4812 Theory 4813 ------ 4814 high theory=scf basis="6-31g*" 4815 medium theory=scf basis="3-21g" 4816 low theory=scf basis="sto-3g" 4817 4818 Vectors 4819 ------- 4820 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 4821 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 4822 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 4823 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 4824 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 4825 4826 Geometry 4827 -------- 4828 real 5 atoms with charge 0.0000 4829 inter 4 atoms with charge 0.0000 4830 Bonds between intermediate and real 4831 1 5 0.80 "H oniom" 4832 model 3 atoms with charge 0.0000 4833 Bonds between model and real/intermediate 4834 1 4 0.80 "H oniom" 4835 1 5 0.80 "H oniom" 4836 4837 Making model geometry 4838 4839 4840 4841 Geometry "oniom model" -> "oniom model" 4842 --------------------------------------- 4843 4844 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4845 4846 No. Tag Charge X Y Z 4847 ---- ---------------- ---------- -------------- -------------- -------------- 4848 1 C 6.0000 -0.43503319 0.00000652 -0.00000999 4849 2 H 1.0000 -1.12846718 -0.89995884 0.00000065 4850 3 H 1.0000 -1.12864904 0.90007249 -0.00000012 4851 4 H oniom 1.0000 0.12831239 -0.00004651 -0.87999816 4852 5 H oniom 1.0000 0.12831694 -0.00004702 0.88000173 4853 4854 Atomic Mass 4855 ----------- 4856 4857 C 12.000000 4858 H 1.007825 4859 H oniom 18.998400 4860 4861 4862 Effective nuclear repulsion energy (a.u.) 78.6802480928 4863 4864 Nuclear Dipole moment (a.u.) 4865 ---------------------------- 4866 X Y Z 4867 ---------------- ---------------- ---------------- 4868 -0.0426814120 -0.0017550981 0.0000485732 4869 4870 4871 4872 Z-matrix (autoz) 4873 -------- 4874 4875 Units are Angstrom for bonds and degrees for angles 4876 4877 Type Name I J K L M Value 4878 ----------- -------- ----- ----- ----- ----- ----- ---------- 4879 1 Stretch 1 2 1.13613 4880 2 Stretch 1 3 1.13632 4881 3 Stretch 1 4 1.04486 4882 4 Stretch 1 5 1.04488 4883 5 Bend 2 1 3 104.76648 4884 6 Bend 2 1 4 109.21061 4885 7 Bend 2 1 5 109.20937 4886 8 Bend 3 1 4 109.21734 4887 9 Bend 3 1 5 109.21621 4888 10 Bend 4 1 5 114.74785 4889 4890 4891 Making intermediate geometry 4892 4893 4894 4895 Geometry "oniom inter" -> "oniom inter" 4896 --------------------------------------- 4897 4898 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4899 4900 No. Tag Charge X Y Z 4901 ---- ---------------- ---------- -------------- -------------- -------------- 4902 1 C 6.0000 -0.43503319 0.00000652 -0.00000999 4903 2 H 1.0000 -1.12846718 -0.89995884 0.00000065 4904 3 H 1.0000 -1.12864904 0.90007249 -0.00000012 4905 4 F 9.0000 0.26914879 -0.00005977 -1.09999520 4906 5 H oniom 1.0000 0.12831694 -0.00004702 0.88000173 4907 4908 Atomic Mass 4909 ----------- 4910 4911 C 12.000000 4912 H 1.007825 4913 F 18.998400 4914 H oniom 18.998400 4915 4916 4917 Effective nuclear repulsion energy (a.u.) 78.6802480928 4918 4919 Nuclear Dipole moment (a.u.) 4920 ---------------------------- 4921 X Y Z 4922 ---------------- ---------------- ---------------- 4923 -0.0426814120 -0.0017550981 0.0000485732 4924 4925 4926 4927 Z-matrix (autoz) 4928 -------- 4929 4930 Units are Angstrom for bonds and degrees for angles 4931 4932 Type Name I J K L M Value 4933 ----------- -------- ----- ----- ----- ----- ----- ---------- 4934 1 Stretch 1 2 1.13613 4935 2 Stretch 1 3 1.13632 4936 3 Stretch 1 4 1.30608 4937 4 Stretch 1 5 1.04488 4938 5 Bend 2 1 3 104.76648 4939 6 Bend 2 1 4 109.21061 4940 7 Bend 2 1 5 109.20937 4941 8 Bend 3 1 4 109.21734 4942 9 Bend 3 1 5 109.21621 4943 10 Bend 4 1 5 114.74785 4944 4945 ONIOM LOW+REAL 4946 -------------- 4947 ONIOM LOW+MODEL 4948 --------------- 4949 ONIOM HIGH+MODEL 4950 ---------------- 4951 ONIOM LOW+INTER 4952 --------------- 4953 ONIOM MEDIUM+INTER 4954 ------------------ 4955 ONIOM MEDIUM+MODEL 4956 ------------------ 4957 ONIOM summary 4958 ------------- 4959 4960 + LOW + REAL -234.613574090219 4961 + HIGH + MODEL -40.189049616575 4962 - LOW + MODEL -39.718595838098 4963 ------------ 4964 = ONIOM2 -235.084027868696 4965 4966 + LOW + REAL -234.613574090219 4967 + HIGH + MODEL -40.189049616575 4968 - MED + MODEL -39.970882319994 4969 + MED + INTER -138.268915474458 4970 - LOW + INTER -137.156412672541 4971 ------------ 4972 = ONIOM3 -235.944244188716 4973 4974 step 5 -1 -235.94424419 4975 NWChem ONIOM Module 4976 ------------------- 4977 4978 4979 Theory 4980 ------ 4981 high theory=scf basis="6-31g*" 4982 medium theory=scf basis="3-21g" 4983 low theory=scf basis="sto-3g" 4984 4985 Vectors 4986 ------- 4987 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 4988 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 4989 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 4990 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 4991 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 4992 4993 Geometry 4994 -------- 4995 real 5 atoms with charge 0.0000 4996 inter 4 atoms with charge 0.0000 4997 Bonds between intermediate and real 4998 1 5 0.80 "H oniom" 4999 model 3 atoms with charge 0.0000 5000 Bonds between model and real/intermediate 5001 1 4 0.80 "H oniom" 5002 1 5 0.80 "H oniom" 5003 5004 Making model geometry 5005 5006 5007 5008 Geometry "oniom model" -> "oniom model" 5009 --------------------------------------- 5010 5011 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5012 5013 No. Tag Charge X Y Z 5014 ---- ---------------- ---------- -------------- -------------- -------------- 5015 1 C 6.0000 -0.43929714 0.00001303 -0.00001998 5016 2 H 1.0000 -1.12616513 -0.89991768 0.00000131 5017 3 H 1.0000 -1.12652885 0.90014499 -0.00000024 5018 4 H oniom 1.0000 0.12739402 -0.00009302 -0.87999631 5019 5 H oniom 1.0000 0.12740310 -0.00009404 0.88000345 5020 5021 Atomic Mass 5022 ----------- 5023 5024 C 12.000000 5025 H 1.007825 5026 H oniom 18.998400 5027 5028 5029 Effective nuclear repulsion energy (a.u.) 78.6316844805 5030 5031 Nuclear Dipole moment (a.u.) 5032 ---------------------------- 5033 X Y Z 5034 ---------------- ---------------- ---------------- 5035 -0.0853628241 -0.0035101962 0.0000971464 5036 5037 5038 5039 Z-matrix (autoz) 5040 -------- 5041 5042 Units are Angstrom for bonds and degrees for angles 5043 5044 Type Name I J K L M Value 5045 ----------- -------- ----- ----- ----- ----- ----- ---------- 5046 1 Stretch 1 2 1.13211 5047 2 Stretch 1 3 1.13249 5048 3 Stretch 1 4 1.04666 5049 4 Stretch 1 5 1.04670 5050 5 Bend 2 1 3 105.28651 5051 6 Bend 2 1 4 109.17345 5052 7 Bend 2 1 5 109.17096 5053 8 Bend 3 1 4 109.18701 5054 9 Bend 3 1 5 109.18475 5055 10 Bend 4 1 5 114.43916 5056 5057 5058 Making intermediate geometry 5059 5060 5061 5062 Geometry "oniom inter" -> "oniom inter" 5063 --------------------------------------- 5064 5065 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5066 5067 No. Tag Charge X Y Z 5068 ---- ---------------- ---------- -------------- -------------- -------------- 5069 1 C 6.0000 -0.43929714 0.00001303 -0.00001998 5070 2 H 1.0000 -1.12616513 -0.89991768 0.00000131 5071 3 H 1.0000 -1.12652885 0.90014499 -0.00000024 5072 4 F 9.0000 0.26906681 -0.00011953 -1.09999040 5073 5 H oniom 1.0000 0.12740310 -0.00009404 0.88000345 5074 5075 Atomic Mass 5076 ----------- 5077 5078 C 12.000000 5079 H 1.007825 5080 F 18.998400 5081 H oniom 18.998400 5082 5083 5084 Effective nuclear repulsion energy (a.u.) 78.6316844805 5085 5086 Nuclear Dipole moment (a.u.) 5087 ---------------------------- 5088 X Y Z 5089 ---------------- ---------------- ---------------- 5090 -0.0853628241 -0.0035101962 0.0000971464 5091 5092 5093 5094 Z-matrix (autoz) 5095 -------- 5096 5097 Units are Angstrom for bonds and degrees for angles 5098 5099 Type Name I J K L M Value 5100 ----------- -------- ----- ----- ----- ----- ----- ---------- 5101 1 Stretch 1 2 1.13211 5102 2 Stretch 1 3 1.13249 5103 3 Stretch 1 4 1.30833 5104 4 Stretch 1 5 1.04670 5105 5 Bend 2 1 3 105.28651 5106 6 Bend 2 1 4 109.17345 5107 7 Bend 2 1 5 109.17096 5108 8 Bend 3 1 4 109.18701 5109 9 Bend 3 1 5 109.18475 5110 10 Bend 4 1 5 114.43916 5111 5112 ONIOM LOW+REAL 5113 -------------- 5114 ONIOM LOW+MODEL 5115 --------------- 5116 ONIOM HIGH+MODEL 5117 ---------------- 5118 ONIOM LOW+INTER 5119 --------------- 5120 ONIOM MEDIUM+INTER 5121 ------------------ 5122 ONIOM MEDIUM+MODEL 5123 ------------------ 5124 ONIOM summary 5125 ------------- 5126 5127 + LOW + REAL -234.614734740681 5128 + HIGH + MODEL -40.189814977713 5129 - LOW + MODEL -39.719637016549 5130 ------------ 5131 = ONIOM2 -235.084912701845 5132 5133 + LOW + REAL -234.614734740681 5134 + HIGH + MODEL -40.189814977713 5135 - MED + MODEL -39.971631866195 5136 + MED + INTER -138.269942919892 5137 - LOW + INTER -137.157522392012 5138 ------------ 5139 = ONIOM3 -235.945338380078 5140 5141 step 5 -2 -235.94533838 5142 gradient 0.119478 (3pt was 0.119472) 5143 NWChem ONIOM Module 5144 ------------------- 5145 5146 5147 Theory 5148 ------ 5149 high theory=scf basis="6-31g*" 5150 medium theory=scf basis="3-21g" 5151 low theory=scf basis="sto-3g" 5152 5153 Vectors 5154 ------- 5155 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 5156 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 5157 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 5158 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 5159 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 5160 5161 Geometry 5162 -------- 5163 real 5 atoms with charge 0.0000 5164 inter 4 atoms with charge 0.0000 5165 Bonds between intermediate and real 5166 1 5 0.80 "H oniom" 5167 model 3 atoms with charge 0.0000 5168 Bonds between model and real/intermediate 5169 1 4 0.80 "H oniom" 5170 1 5 0.80 "H oniom" 5171 5172 Making model geometry 5173 5174 5175 5176 Geometry "oniom model" -> "oniom model" 5177 --------------------------------------- 5178 5179 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5180 5181 No. Tag Charge X Y Z 5182 ---- ---------------- ---------- -------------- -------------- -------------- 5183 1 C 6.0000 -0.43121572 -0.00394535 -0.00000432 5184 2 H 1.0000 -1.13559560 -0.90422682 0.00027170 5185 3 H 1.0000 -1.12608471 0.90008535 -0.00028860 5186 4 H oniom 1.0000 0.12936710 0.00262903 -0.87998159 5187 5 H oniom 1.0000 0.12938650 0.00226229 0.87999683 5188 5189 Atomic Mass 5190 ----------- 5191 5192 C 12.000000 5193 H 1.007825 5194 H oniom 18.998400 5195 5196 5197 Effective nuclear repulsion energy (a.u.) 78.7014915087 5198 5199 Nuclear Dipole moment (a.u.) 5200 ---------------------------- 5201 X Y Z 5202 ---------------- ---------------- ---------------- 5203 0.0046755841 0.0849767983 0.0002798946 5204 5205 5206 5207 Z-matrix (autoz) 5208 -------- 5209 5210 Units are Angstrom for bonds and degrees for angles 5211 5212 Type Name I J K L M Value 5213 ----------- -------- ----- ----- ----- ----- ----- ---------- 5214 1 Stretch 1 2 1.14309 5215 2 Stretch 1 3 1.14023 5216 3 Stretch 1 4 1.04339 5217 4 Stretch 1 5 1.04342 5218 5 Bend 2 1 3 104.41328 5219 6 Bend 2 1 4 109.64776 5220 7 Bend 2 1 5 109.60628 5221 8 Bend 3 1 4 108.79693 5222 9 Bend 3 1 5 108.83941 5223 10 Bend 4 1 5 114.99870 5224 5225 5226 Making intermediate geometry 5227 5228 5229 5230 Geometry "oniom inter" -> "oniom inter" 5231 --------------------------------------- 5232 5233 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5234 5235 No. Tag Charge X Y Z 5236 ---- ---------------- ---------- -------------- -------------- -------------- 5237 1 C 6.0000 -0.43121572 -0.00394535 -0.00000432 5238 2 H 1.0000 -1.13559560 -0.90422682 0.00027170 5239 3 H 1.0000 -1.12608471 0.90008535 -0.00028860 5240 4 F 9.0000 0.26951281 0.00427262 -1.09997590 5241 5 H oniom 1.0000 0.12938650 0.00226229 0.87999683 5242 5243 Atomic Mass 5244 ----------- 5245 5246 C 12.000000 5247 H 1.007825 5248 F 18.998400 5249 H oniom 18.998400 5250 5251 5252 Effective nuclear repulsion energy (a.u.) 78.7014915087 5253 5254 Nuclear Dipole moment (a.u.) 5255 ---------------------------- 5256 X Y Z 5257 ---------------- ---------------- ---------------- 5258 0.0046755841 0.0849767983 0.0002798946 5259 5260 5261 5262 Z-matrix (autoz) 5263 -------- 5264 5265 Units are Angstrom for bonds and degrees for angles 5266 5267 Type Name I J K L M Value 5268 ----------- -------- ----- ----- ----- ----- ----- ---------- 5269 1 Stretch 1 2 1.14309 5270 2 Stretch 1 3 1.14023 5271 3 Stretch 1 4 1.30423 5272 4 Stretch 1 5 1.04342 5273 5 Bend 2 1 3 104.41328 5274 6 Bend 2 1 4 109.64776 5275 7 Bend 2 1 5 109.60628 5276 8 Bend 3 1 4 108.79693 5277 9 Bend 3 1 5 108.83941 5278 10 Bend 4 1 5 114.99870 5279 5280 ONIOM LOW+REAL 5281 -------------- 5282 ONIOM LOW+MODEL 5283 --------------- 5284 ONIOM HIGH+MODEL 5285 ---------------- 5286 ONIOM LOW+INTER 5287 --------------- 5288 ONIOM MEDIUM+INTER 5289 ------------------ 5290 ONIOM MEDIUM+MODEL 5291 ------------------ 5292 ONIOM summary 5293 ------------- 5294 5295 + LOW + REAL -234.612381428546 5296 + HIGH + MODEL -40.188101022662 5297 - LOW + MODEL -39.717304782512 5298 ------------ 5299 = ONIOM2 -235.083177668696 5300 5301 + LOW + REAL -234.612381428546 5302 + HIGH + MODEL -40.188101022662 5303 - MED + MODEL -39.969950482165 5304 + MED + INTER -138.267742019256 5305 - LOW + INTER -137.155164668713 5306 ------------ 5307 = ONIOM3 -235.943109319586 5308 5309 step 6 +2 -235.94310932 5310 NWChem ONIOM Module 5311 ------------------- 5312 5313 5314 Theory 5315 ------ 5316 high theory=scf basis="6-31g*" 5317 medium theory=scf basis="3-21g" 5318 low theory=scf basis="sto-3g" 5319 5320 Vectors 5321 ------- 5322 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 5323 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 5324 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 5325 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 5326 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 5327 5328 Geometry 5329 -------- 5330 real 5 atoms with charge 0.0000 5331 inter 4 atoms with charge 0.0000 5332 Bonds between intermediate and real 5333 1 5 0.80 "H oniom" 5334 model 3 atoms with charge 0.0000 5335 Bonds between model and real/intermediate 5336 1 4 0.80 "H oniom" 5337 1 5 0.80 "H oniom" 5338 5339 Making model geometry 5340 5341 5342 5343 Geometry "oniom model" -> "oniom model" 5344 --------------------------------------- 5345 5346 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5347 5348 No. Tag Charge X Y Z 5349 ---- ---------------- ---------- -------------- -------------- -------------- 5350 1 C 6.0000 -0.43099248 -0.00197268 -0.00000216 5351 2 H 1.0000 -1.13318241 -0.90211341 0.00013585 5352 3 H 1.0000 -1.12842697 0.90004267 -0.00014430 5353 4 H oniom 1.0000 0.12929894 0.00131451 -0.87999079 5354 5 H oniom 1.0000 0.12930864 0.00113114 0.87999841 5355 5356 Atomic Mass 5357 ----------- 5358 5359 C 12.000000 5360 H 1.007825 5361 H oniom 18.998400 5362 5363 5364 Effective nuclear repulsion energy (a.u.) 78.7153368117 5365 5366 Nuclear Dipole moment (a.u.) 5367 ---------------------------- 5368 X Y Z 5369 ---------------- ---------------- ---------------- 5370 0.0023377920 0.0424883991 0.0001399473 5371 5372 5373 5374 Z-matrix (autoz) 5375 -------- 5376 5377 Units are Angstrom for bonds and degrees for angles 5378 5379 Type Name I J K L M Value 5380 ----------- -------- ----- ----- ----- ----- ----- ---------- 5381 1 Stretch 1 2 1.14163 5382 2 Stretch 1 3 1.14020 5383 3 Stretch 1 4 1.04322 5384 4 Stretch 1 5 1.04324 5385 5 Bend 2 1 3 104.33155 5386 6 Bend 2 1 4 109.44665 5387 7 Bend 2 1 5 109.42590 5388 8 Bend 3 1 4 109.02137 5389 9 Bend 3 1 5 109.04261 5390 10 Bend 4 1 5 115.02900 5391 5392 5393 Making intermediate geometry 5394 5395 5396 5397 Geometry "oniom inter" -> "oniom inter" 5398 --------------------------------------- 5399 5400 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5401 5402 No. Tag Charge X Y Z 5403 ---- ---------------- ---------- -------------- -------------- -------------- 5404 1 C 6.0000 -0.43099248 -0.00197268 -0.00000216 5405 2 H 1.0000 -1.13318241 -0.90211341 0.00013585 5406 3 H 1.0000 -1.12842697 0.90004267 -0.00014430 5407 4 F 9.0000 0.26937179 0.00213631 -1.09998795 5408 5 H oniom 1.0000 0.12930864 0.00113114 0.87999841 5409 5410 Atomic Mass 5411 ----------- 5412 5413 C 12.000000 5414 H 1.007825 5415 F 18.998400 5416 H oniom 18.998400 5417 5418 5419 Effective nuclear repulsion energy (a.u.) 78.7153368117 5420 5421 Nuclear Dipole moment (a.u.) 5422 ---------------------------- 5423 X Y Z 5424 ---------------- ---------------- ---------------- 5425 0.0023377920 0.0424883991 0.0001399473 5426 5427 5428 5429 Z-matrix (autoz) 5430 -------- 5431 5432 Units are Angstrom for bonds and degrees for angles 5433 5434 Type Name I J K L M Value 5435 ----------- -------- ----- ----- ----- ----- ----- ---------- 5436 1 Stretch 1 2 1.14163 5437 2 Stretch 1 3 1.14020 5438 3 Stretch 1 4 1.30403 5439 4 Stretch 1 5 1.04324 5440 5 Bend 2 1 3 104.33155 5441 6 Bend 2 1 4 109.44665 5442 7 Bend 2 1 5 109.42590 5443 8 Bend 3 1 4 109.02137 5444 9 Bend 3 1 5 109.04261 5445 10 Bend 4 1 5 115.02900 5446 5447 ONIOM LOW+REAL 5448 -------------- 5449 ONIOM LOW+MODEL 5450 --------------- 5451 ONIOM HIGH+MODEL 5452 ---------------- 5453 ONIOM LOW+INTER 5454 --------------- 5455 ONIOM MEDIUM+INTER 5456 ------------------ 5457 ONIOM MEDIUM+MODEL 5458 ------------------ 5459 ONIOM summary 5460 ------------- 5461 5462 + LOW + REAL -234.612363662135 5463 + HIGH + MODEL -40.188170723286 5464 - LOW + MODEL -39.717399001853 5465 ------------ 5466 = ONIOM2 -235.083135383568 5467 5468 + LOW + REAL -234.612363662135 5469 + HIGH + MODEL -40.188170723286 5470 - MED + MODEL -39.970020629842 5471 + MED + INTER -138.267792617507 5472 - LOW + INTER -137.155201703066 5473 ------------ 5474 = ONIOM3 -235.943104670020 5475 5476 step 6 +1 -235.94310467 5477 NWChem ONIOM Module 5478 ------------------- 5479 5480 5481 Theory 5482 ------ 5483 high theory=scf basis="6-31g*" 5484 medium theory=scf basis="3-21g" 5485 low theory=scf basis="sto-3g" 5486 5487 Vectors 5488 ------- 5489 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 5490 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 5491 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 5492 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 5493 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 5494 5495 Geometry 5496 -------- 5497 real 5 atoms with charge 0.0000 5498 inter 4 atoms with charge 0.0000 5499 Bonds between intermediate and real 5500 1 5 0.80 "H oniom" 5501 model 3 atoms with charge 0.0000 5502 Bonds between model and real/intermediate 5503 1 4 0.80 "H oniom" 5504 1 5 0.80 "H oniom" 5505 5506 Making model geometry 5507 5508 5509 5510 Geometry "oniom model" -> "oniom model" 5511 --------------------------------------- 5512 5513 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5514 5515 No. Tag Charge X Y Z 5516 ---- ---------------- ---------- -------------- -------------- -------------- 5517 1 C 6.0000 -0.43054599 0.00197268 0.00000216 5518 2 H 1.0000 -1.12835605 -0.89788659 -0.00013585 5519 3 H 1.0000 -1.13311149 0.89995733 0.00014430 5520 4 H oniom 1.0000 0.12916260 -0.00131451 -0.88000921 5521 5 H oniom 1.0000 0.12915290 -0.00113114 0.88000159 5522 5523 Atomic Mass 5524 ----------- 5525 5526 C 12.000000 5527 H 1.007825 5528 H oniom 18.998400 5529 5530 5531 Effective nuclear repulsion energy (a.u.) 78.7418207944 5532 5533 Nuclear Dipole moment (a.u.) 5534 ---------------------------- 5535 X Y Z 5536 ---------------- ---------------- ---------------- 5537 -0.0023377920 -0.0424883991 -0.0001399473 5538 5539 5540 5541 Z-matrix (autoz) 5542 -------- 5543 5544 Units are Angstrom for bonds and degrees for angles 5545 5546 Type Name I J K L M Value 5547 ----------- -------- ----- ----- ----- ----- ----- ---------- 5548 1 Stretch 1 2 1.13872 5549 2 Stretch 1 3 1.14016 5550 3 Stretch 1 4 1.04293 5551 4 Stretch 1 5 1.04291 5552 5 Bend 2 1 3 104.16872 5553 6 Bend 2 1 4 109.04306 5554 7 Bend 2 1 5 109.06383 5555 8 Bend 3 1 4 109.46806 5556 9 Bend 3 1 5 109.44682 5557 10 Bend 4 1 5 115.08455 5558 5559 5560 Making intermediate geometry 5561 5562 5563 5564 Geometry "oniom inter" -> "oniom inter" 5565 --------------------------------------- 5566 5567 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5568 5569 No. Tag Charge X Y Z 5570 ---- ---------------- ---------- -------------- -------------- -------------- 5571 1 C 6.0000 -0.43054599 0.00197268 0.00000216 5572 2 H 1.0000 -1.12835605 -0.89788659 -0.00013585 5573 3 H 1.0000 -1.13311149 0.89995733 0.00014430 5574 4 F 9.0000 0.26908975 -0.00213631 -1.10001205 5575 5 H oniom 1.0000 0.12915290 -0.00113114 0.88000159 5576 5577 Atomic Mass 5578 ----------- 5579 5580 C 12.000000 5581 H 1.007825 5582 F 18.998400 5583 H oniom 18.998400 5584 5585 5586 Effective nuclear repulsion energy (a.u.) 78.7418207944 5587 5588 Nuclear Dipole moment (a.u.) 5589 ---------------------------- 5590 X Y Z 5591 ---------------- ---------------- ---------------- 5592 -0.0023377920 -0.0424883991 -0.0001399473 5593 5594 5595 5596 Z-matrix (autoz) 5597 -------- 5598 5599 Units are Angstrom for bonds and degrees for angles 5600 5601 Type Name I J K L M Value 5602 ----------- -------- ----- ----- ----- ----- ----- ---------- 5603 1 Stretch 1 2 1.13872 5604 2 Stretch 1 3 1.14016 5605 3 Stretch 1 4 1.30366 5606 4 Stretch 1 5 1.04291 5607 5 Bend 2 1 3 104.16872 5608 6 Bend 2 1 4 109.04306 5609 7 Bend 2 1 5 109.06383 5610 8 Bend 3 1 4 109.46806 5611 9 Bend 3 1 5 109.44682 5612 10 Bend 4 1 5 115.08455 5613 5614 ONIOM LOW+REAL 5615 -------------- 5616 ONIOM LOW+MODEL 5617 --------------- 5618 ONIOM HIGH+MODEL 5619 ---------------- 5620 ONIOM LOW+INTER 5621 --------------- 5622 ONIOM MEDIUM+INTER 5623 ------------------ 5624 ONIOM MEDIUM+MODEL 5625 ------------------ 5626 ONIOM summary 5627 ------------- 5628 5629 + LOW + REAL -234.612269435155 5630 + HIGH + MODEL -40.188277994175 5631 - LOW + MODEL -39.717547382449 5632 ------------ 5633 = ONIOM2 -235.083000046882 5634 5635 + LOW + REAL -234.612269435155 5636 + HIGH + MODEL -40.188277994175 5637 - MED + MODEL -39.970127136646 5638 + MED + INTER -138.267851052052 5639 - LOW + INTER -137.155227472750 5640 ------------ 5641 = ONIOM3 -235.943043871986 5642 5643 step 6 -1 -235.94304387 5644 NWChem ONIOM Module 5645 ------------------- 5646 5647 5648 Theory 5649 ------ 5650 high theory=scf basis="6-31g*" 5651 medium theory=scf basis="3-21g" 5652 low theory=scf basis="sto-3g" 5653 5654 Vectors 5655 ------- 5656 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 5657 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 5658 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 5659 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 5660 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 5661 5662 Geometry 5663 -------- 5664 real 5 atoms with charge 0.0000 5665 inter 4 atoms with charge 0.0000 5666 Bonds between intermediate and real 5667 1 5 0.80 "H oniom" 5668 model 3 atoms with charge 0.0000 5669 Bonds between model and real/intermediate 5670 1 4 0.80 "H oniom" 5671 1 5 0.80 "H oniom" 5672 5673 Making model geometry 5674 5675 5676 5677 Geometry "oniom model" -> "oniom model" 5678 --------------------------------------- 5679 5680 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5681 5682 No. Tag Charge X Y Z 5683 ---- ---------------- ---------- -------------- -------------- -------------- 5684 1 C 6.0000 -0.43032274 0.00394535 0.00000432 5685 2 H 1.0000 -1.12594287 -0.89577318 -0.00027170 5686 3 H 1.0000 -1.13545375 0.89991465 0.00028860 5687 4 H oniom 1.0000 0.12909443 -0.00262903 -0.88001841 5688 5 H oniom 1.0000 0.12907503 -0.00226229 0.88000317 5689 5690 Atomic Mass 5691 ----------- 5692 5693 C 12.000000 5694 H 1.007825 5695 H oniom 18.998400 5696 5697 5698 Effective nuclear repulsion energy (a.u.) 78.7544581818 5699 5700 Nuclear Dipole moment (a.u.) 5701 ---------------------------- 5702 X Y Z 5703 ---------------- ---------------- ---------------- 5704 -0.0046755841 -0.0849767983 -0.0002798946 5705 5706 5707 5708 Z-matrix (autoz) 5709 -------- 5710 5711 Units are Angstrom for bonds and degrees for angles 5712 5713 Type Name I J K L M Value 5714 ----------- -------- ----- ----- ----- ----- ----- ---------- 5715 1 Stretch 1 2 1.13727 5716 2 Stretch 1 3 1.14016 5717 3 Stretch 1 4 1.04280 5718 4 Stretch 1 5 1.04277 5719 5 Bend 2 1 3 104.08762 5720 6 Bend 2 1 4 108.84057 5721 7 Bend 2 1 5 108.88215 5722 8 Bend 3 1 4 109.69027 5723 9 Bend 3 1 5 109.64779 5724 10 Bend 4 1 5 115.10980 5725 5726 5727 Making intermediate geometry 5728 5729 5730 5731 Geometry "oniom inter" -> "oniom inter" 5732 --------------------------------------- 5733 5734 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5735 5736 No. Tag Charge X Y Z 5737 ---- ---------------- ---------- -------------- -------------- -------------- 5738 1 C 6.0000 -0.43032274 0.00394535 0.00000432 5739 2 H 1.0000 -1.12594287 -0.89577318 -0.00027170 5740 3 H 1.0000 -1.13545375 0.89991465 0.00028860 5741 4 F 9.0000 0.26894873 -0.00427262 -1.10002410 5742 5 H oniom 1.0000 0.12907503 -0.00226229 0.88000317 5743 5744 Atomic Mass 5745 ----------- 5746 5747 C 12.000000 5748 H 1.007825 5749 F 18.998400 5750 H oniom 18.998400 5751 5752 5753 Effective nuclear repulsion energy (a.u.) 78.7544581818 5754 5755 Nuclear Dipole moment (a.u.) 5756 ---------------------------- 5757 X Y Z 5758 ---------------- ---------------- ---------------- 5759 -0.0046755841 -0.0849767983 -0.0002798946 5760 5761 5762 5763 Z-matrix (autoz) 5764 -------- 5765 5766 Units are Angstrom for bonds and degrees for angles 5767 5768 Type Name I J K L M Value 5769 ----------- -------- ----- ----- ----- ----- ----- ---------- 5770 1 Stretch 1 2 1.13727 5771 2 Stretch 1 3 1.14016 5772 3 Stretch 1 4 1.30350 5773 4 Stretch 1 5 1.04277 5774 5 Bend 2 1 3 104.08762 5775 6 Bend 2 1 4 108.84057 5776 7 Bend 2 1 5 108.88215 5777 8 Bend 3 1 4 109.69027 5778 9 Bend 3 1 5 109.64779 5779 10 Bend 4 1 5 115.10980 5780 5781 ONIOM LOW+REAL 5782 -------------- 5783 ONIOM LOW+MODEL 5784 --------------- 5785 ONIOM HIGH+MODEL 5786 ---------------- 5787 ONIOM LOW+INTER 5788 --------------- 5789 ONIOM MEDIUM+INTER 5790 ------------------ 5791 ONIOM MEDIUM+MODEL 5792 ------------------ 5793 ONIOM summary 5794 ------------- 5795 5796 + LOW + REAL -234.612193006715 5797 + HIGH + MODEL -40.188315579944 5798 - LOW + MODEL -39.717601562096 5799 ------------ 5800 = ONIOM2 -235.082907024563 5801 5802 + LOW + REAL -234.612193006715 5803 + HIGH + MODEL -40.188315579944 5804 - MED + MODEL -39.970163496383 5805 + MED + INTER -138.267858899109 5806 - LOW + INTER -137.155216238429 5807 ------------ 5808 = ONIOM3 -235.942987750956 5809 5810 step 6 -2 -235.94298775 5811 gradient -0.003040 (3pt was -0.003040) 5812 NWChem ONIOM Module 5813 ------------------- 5814 5815 5816 Theory 5817 ------ 5818 high theory=scf basis="6-31g*" 5819 medium theory=scf basis="3-21g" 5820 low theory=scf basis="sto-3g" 5821 5822 Vectors 5823 ------- 5824 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 5825 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 5826 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 5827 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 5828 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 5829 5830 Geometry 5831 -------- 5832 real 5 atoms with charge 0.0000 5833 inter 4 atoms with charge 0.0000 5834 Bonds between intermediate and real 5835 1 5 0.80 "H oniom" 5836 model 3 atoms with charge 0.0000 5837 Bonds between model and real/intermediate 5838 1 4 0.80 "H oniom" 5839 1 5 0.80 "H oniom" 5840 5841 Making model geometry 5842 5843 5844 5845 Geometry "oniom model" -> "oniom model" 5846 --------------------------------------- 5847 5848 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5849 5850 No. Tag Charge X Y Z 5851 ---- ---------------- ---------- -------------- -------------- -------------- 5852 1 C 6.0000 -0.43045101 0.00816286 0.00001700 5853 2 H 1.0000 -1.13197664 -0.90608386 0.00032126 5854 3 H 1.0000 -1.12882214 0.89997453 -0.00032229 5855 4 H oniom 1.0000 0.12887505 0.00102178 -0.88001614 5856 5 H oniom 1.0000 0.12886745 0.00060054 0.88001016 5857 5858 Atomic Mass 5859 ----------- 5860 5861 C 12.000000 5862 H 1.007825 5863 H oniom 18.998400 5864 5865 5866 Effective nuclear repulsion energy (a.u.) 78.7265004201 5867 5868 Nuclear Dipole moment (a.u.) 5869 ---------------------------- 5870 X Y Z 5871 ---------------- ---------------- ---------------- 5872 -0.0129865568 0.0460828549 -0.0000807607 5873 5874 5875 5876 Z-matrix (autoz) 5877 -------- 5878 5879 Units are Angstrom for bonds and degrees for angles 5880 5881 Type Name I J K L M Value 5882 ----------- -------- ----- ----- ----- ----- ----- ---------- 5883 1 Stretch 1 2 1.15238 5884 2 Stretch 1 3 1.13272 5885 3 Stretch 1 4 1.04276 5886 4 Stretch 1 5 1.04273 5887 5 Bend 2 1 3 104.43579 5888 6 Bend 2 1 4 108.74290 5889 7 Bend 2 1 5 108.69693 5890 8 Bend 3 1 4 109.62401 5891 9 Bend 3 1 5 109.67453 5892 10 Bend 4 1 5 115.11675 5893 5894 5895 Making intermediate geometry 5896 5897 5898 5899 Geometry "oniom inter" -> "oniom inter" 5900 --------------------------------------- 5901 5902 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5903 5904 No. Tag Charge X Y Z 5905 ---- ---------------- ---------- -------------- -------------- -------------- 5906 1 C 6.0000 -0.43045101 0.00816286 0.00001700 5907 2 H 1.0000 -1.13197664 -0.90608386 0.00032126 5908 3 H 1.0000 -1.12882214 0.89997453 -0.00032229 5909 4 F 9.0000 0.26870656 -0.00076350 -1.10002442 5910 5 H oniom 1.0000 0.12886745 0.00060054 0.88001016 5911 5912 Atomic Mass 5913 ----------- 5914 5915 C 12.000000 5916 H 1.007825 5917 F 18.998400 5918 H oniom 18.998400 5919 5920 5921 Effective nuclear repulsion energy (a.u.) 78.7265004201 5922 5923 Nuclear Dipole moment (a.u.) 5924 ---------------------------- 5925 X Y Z 5926 ---------------- ---------------- ---------------- 5927 -0.0129865568 0.0460828549 -0.0000807607 5928 5929 5930 5931 Z-matrix (autoz) 5932 -------- 5933 5934 Units are Angstrom for bonds and degrees for angles 5935 5936 Type Name I J K L M Value 5937 ----------- -------- ----- ----- ----- ----- ----- ---------- 5938 1 Stretch 1 2 1.15238 5939 2 Stretch 1 3 1.13272 5940 3 Stretch 1 4 1.30345 5941 4 Stretch 1 5 1.04273 5942 5 Bend 2 1 3 104.43579 5943 6 Bend 2 1 4 108.74290 5944 7 Bend 2 1 5 108.69693 5945 8 Bend 3 1 4 109.62401 5946 9 Bend 3 1 5 109.67453 5947 10 Bend 4 1 5 115.11675 5948 5949 ONIOM LOW+REAL 5950 -------------- 5951 ONIOM LOW+MODEL 5952 --------------- 5953 ONIOM HIGH+MODEL 5954 ---------------- 5955 ONIOM LOW+INTER 5956 --------------- 5957 ONIOM MEDIUM+INTER 5958 ------------------ 5959 ONIOM MEDIUM+MODEL 5960 ------------------ 5961 ONIOM summary 5962 ------------- 5963 5964 + LOW + REAL -234.611847402050 5965 + HIGH + MODEL -40.187812974358 5966 - LOW + MODEL -39.716905224846 5967 ------------ 5968 = ONIOM2 -235.082755151562 5969 5970 + LOW + REAL -234.611847402050 5971 + HIGH + MODEL -40.187812974358 5972 - MED + MODEL -39.969671761788 5973 + MED + INTER -138.267348517268 5974 - LOW + INTER -137.154683890408 5975 ------------ 5976 = ONIOM3 -235.942653241479 5977 5978 step 7 +2 -235.94265324 5979 NWChem ONIOM Module 5980 ------------------- 5981 5982 5983 Theory 5984 ------ 5985 high theory=scf basis="6-31g*" 5986 medium theory=scf basis="3-21g" 5987 low theory=scf basis="sto-3g" 5988 5989 Vectors 5990 ------- 5991 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 5992 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 5993 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 5994 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 5995 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 5996 5997 Geometry 5998 -------- 5999 real 5 atoms with charge 0.0000 6000 inter 4 atoms with charge 0.0000 6001 Bonds between intermediate and real 6002 1 5 0.80 "H oniom" 6003 model 3 atoms with charge 0.0000 6004 Bonds between model and real/intermediate 6005 1 4 0.80 "H oniom" 6006 1 5 0.80 "H oniom" 6007 6008 Making model geometry 6009 6010 6011 6012 Geometry "oniom model" -> "oniom model" 6013 --------------------------------------- 6014 6015 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6016 6017 No. Tag Charge X Y Z 6018 ---- ---------------- ---------- -------------- -------------- -------------- 6019 1 C 6.0000 -0.43061012 0.00408143 0.00000850 6020 2 H 1.0000 -1.13137293 -0.90304193 0.00016063 6021 3 H 1.0000 -1.12979568 0.89998727 -0.00016115 6022 4 H oniom 1.0000 0.12905291 0.00051089 -0.88000807 6023 5 H oniom 1.0000 0.12904911 0.00030027 0.88000508 6024 6025 Atomic Mass 6026 ----------- 6027 6028 C 12.000000 6029 H 1.007825 6030 H oniom 18.998400 6031 6032 6033 Effective nuclear repulsion energy (a.u.) 78.7278237829 6034 6035 Nuclear Dipole moment (a.u.) 6036 ---------------------------- 6037 X Y Z 6038 ---------------- ---------------- ---------------- 6039 -0.0064932784 0.0230414274 -0.0000403803 6040 6041 6042 6043 Z-matrix (autoz) 6044 -------- 6045 6046 Units are Angstrom for bonds and degrees for angles 6047 6048 Type Name I J K L M Value 6049 ----------- -------- ----- ----- ----- ----- ----- ---------- 6050 1 Stretch 1 2 1.14627 6051 2 Stretch 1 3 1.13645 6052 3 Stretch 1 4 1.04291 6053 4 Stretch 1 5 1.04289 6054 5 Bend 2 1 3 104.34422 6055 6 Bend 2 1 4 108.99401 6056 7 Bend 2 1 5 108.97097 6057 8 Bend 3 1 4 109.43468 6058 9 Bend 3 1 5 109.45988 6059 10 Bend 4 1 5 115.08830 6060 6061 6062 Making intermediate geometry 6063 6064 6065 6066 Geometry "oniom inter" -> "oniom inter" 6067 --------------------------------------- 6068 6069 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6070 6071 No. Tag Charge X Y Z 6072 ---- ---------------- ---------- -------------- -------------- -------------- 6073 1 C 6.0000 -0.43061012 0.00408143 0.00000850 6074 2 H 1.0000 -1.13137293 -0.90304193 0.00016063 6075 3 H 1.0000 -1.12979568 0.89998727 -0.00016115 6076 4 F 9.0000 0.26896867 -0.00038175 -1.10001221 6077 5 H oniom 1.0000 0.12904911 0.00030027 0.88000508 6078 6079 Atomic Mass 6080 ----------- 6081 6082 C 12.000000 6083 H 1.007825 6084 F 18.998400 6085 H oniom 18.998400 6086 6087 6088 Effective nuclear repulsion energy (a.u.) 78.7278237829 6089 6090 Nuclear Dipole moment (a.u.) 6091 ---------------------------- 6092 X Y Z 6093 ---------------- ---------------- ---------------- 6094 -0.0064932784 0.0230414274 -0.0000403803 6095 6096 6097 6098 Z-matrix (autoz) 6099 -------- 6100 6101 Units are Angstrom for bonds and degrees for angles 6102 6103 Type Name I J K L M Value 6104 ----------- -------- ----- ----- ----- ----- ----- ---------- 6105 1 Stretch 1 2 1.14627 6106 2 Stretch 1 3 1.13645 6107 3 Stretch 1 4 1.30364 6108 4 Stretch 1 5 1.04289 6109 5 Bend 2 1 3 104.34422 6110 6 Bend 2 1 4 108.99401 6111 7 Bend 2 1 5 108.97097 6112 8 Bend 3 1 4 109.43468 6113 9 Bend 3 1 5 109.45988 6114 10 Bend 4 1 5 115.08830 6115 6116 ONIOM LOW+REAL 6117 -------------- 6118 ONIOM LOW+MODEL 6119 --------------- 6120 ONIOM HIGH+MODEL 6121 ---------------- 6122 ONIOM LOW+INTER 6123 --------------- 6124 ONIOM MEDIUM+INTER 6125 ------------------ 6126 ONIOM MEDIUM+MODEL 6127 ------------------ 6128 ONIOM summary 6129 ------------- 6130 6131 + LOW + REAL -234.612127532928 6132 + HIGH + MODEL -40.188047474061 6133 - LOW + MODEL -39.717230217066 6134 ------------ 6135 = ONIOM2 -235.082944789923 6136 6137 + LOW + REAL -234.612127532928 6138 + HIGH + MODEL -40.188047474061 6139 - MED + MODEL -39.969900987419 6140 + MED + INTER -138.267614809029 6141 - LOW + INTER -137.154991892440 6142 ------------ 6143 = ONIOM3 -235.942896936159 6144 6145 step 7 +1 -235.94289694 6146 NWChem ONIOM Module 6147 ------------------- 6148 6149 6150 Theory 6151 ------ 6152 high theory=scf basis="6-31g*" 6153 medium theory=scf basis="3-21g" 6154 low theory=scf basis="sto-3g" 6155 6156 Vectors 6157 ------- 6158 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 6159 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 6160 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 6161 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 6162 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 6163 6164 Geometry 6165 -------- 6166 real 5 atoms with charge 0.0000 6167 inter 4 atoms with charge 0.0000 6168 Bonds between intermediate and real 6169 1 5 0.80 "H oniom" 6170 model 3 atoms with charge 0.0000 6171 Bonds between model and real/intermediate 6172 1 4 0.80 "H oniom" 6173 1 5 0.80 "H oniom" 6174 6175 Making model geometry 6176 6177 6178 6179 Geometry "oniom model" -> "oniom model" 6180 --------------------------------------- 6181 6182 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6183 6184 No. Tag Charge X Y Z 6185 ---- ---------------- ---------- -------------- -------------- -------------- 6186 1 C 6.0000 -0.43092834 -0.00408143 -0.00000850 6187 2 H 1.0000 -1.13016553 -0.89695807 -0.00016063 6188 3 H 1.0000 -1.13174278 0.90001273 0.00016115 6189 4 H oniom 1.0000 0.12940863 -0.00051089 -0.87999193 6190 5 H oniom 1.0000 0.12941243 -0.00030027 0.87999492 6191 6192 Atomic Mass 6193 ----------- 6194 6195 C 12.000000 6196 H 1.007825 6197 H oniom 18.998400 6198 6199 6200 Effective nuclear repulsion energy (a.u.) 78.7293709627 6201 6202 Nuclear Dipole moment (a.u.) 6203 ---------------------------- 6204 X Y Z 6205 ---------------- ---------------- ---------------- 6206 0.0064932784 -0.0230414274 0.0000403803 6207 6208 6209 6210 Z-matrix (autoz) 6211 -------- 6212 6213 Units are Angstrom for bonds and degrees for angles 6214 6215 Type Name I J K L M Value 6216 ----------- -------- ----- ----- ----- ----- ----- ---------- 6217 1 Stretch 1 2 1.13409 6218 2 Stretch 1 3 1.14391 6219 3 Stretch 1 4 1.04325 6220 4 Stretch 1 5 1.04327 6221 5 Bend 2 1 3 104.15321 6222 6 Bend 2 1 4 109.49610 6223 7 Bend 2 1 5 109.51927 6224 8 Bend 3 1 4 109.05524 6225 9 Bend 3 1 5 109.03017 6226 10 Bend 4 1 5 115.02471 6227 6228 6229 Making intermediate geometry 6230 6231 6232 6233 Geometry "oniom inter" -> "oniom inter" 6234 --------------------------------------- 6235 6236 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6237 6238 No. Tag Charge X Y Z 6239 ---- ---------------- ---------- -------------- -------------- -------------- 6240 1 C 6.0000 -0.43092834 -0.00408143 -0.00000850 6241 2 H 1.0000 -1.13016553 -0.89695807 -0.00016063 6242 3 H 1.0000 -1.13174278 0.90001273 0.00016115 6243 4 F 9.0000 0.26949287 0.00038175 -1.09998779 6244 5 H oniom 1.0000 0.12941243 -0.00030027 0.87999492 6245 6246 Atomic Mass 6247 ----------- 6248 6249 C 12.000000 6250 H 1.007825 6251 F 18.998400 6252 H oniom 18.998400 6253 6254 6255 Effective nuclear repulsion energy (a.u.) 78.7293709627 6256 6257 Nuclear Dipole moment (a.u.) 6258 ---------------------------- 6259 X Y Z 6260 ---------------- ---------------- ---------------- 6261 0.0064932784 -0.0230414274 0.0000403803 6262 6263 6264 6265 Z-matrix (autoz) 6266 -------- 6267 6268 Units are Angstrom for bonds and degrees for angles 6269 6270 Type Name I J K L M Value 6271 ----------- -------- ----- ----- ----- ----- ----- ---------- 6272 1 Stretch 1 2 1.13409 6273 2 Stretch 1 3 1.14391 6274 3 Stretch 1 4 1.30406 6275 4 Stretch 1 5 1.04327 6276 5 Bend 2 1 3 104.15321 6277 6 Bend 2 1 4 109.49610 6278 7 Bend 2 1 5 109.51927 6279 8 Bend 3 1 4 109.05524 6280 9 Bend 3 1 5 109.03017 6281 10 Bend 4 1 5 115.02471 6282 6283 ONIOM LOW+REAL 6284 -------------- 6285 ONIOM LOW+MODEL 6286 --------------- 6287 ONIOM HIGH+MODEL 6288 ---------------- 6289 ONIOM LOW+INTER 6290 --------------- 6291 ONIOM MEDIUM+INTER 6292 ------------------ 6293 ONIOM MEDIUM+MODEL 6294 ------------------ 6295 ONIOM summary 6296 ------------- 6297 6298 + LOW + REAL -234.612442740214 6299 + HIGH + MODEL -40.188358747753 6300 - LOW + MODEL -39.717653171362 6301 ------------ 6302 = ONIOM2 -235.083148316605 6303 6304 + LOW + REAL -234.612442740214 6305 + HIGH + MODEL -40.188358747753 6306 - MED + MODEL -39.970206396898 6307 + MED + INTER -138.267989978918 6308 - LOW + INTER -137.155375091337 6309 ------------ 6310 = ONIOM3 -235.943209978649 6311 6312 step 7 -1 -235.94320998 6313 NWChem ONIOM Module 6314 ------------------- 6315 6316 6317 Theory 6318 ------ 6319 high theory=scf basis="6-31g*" 6320 medium theory=scf basis="3-21g" 6321 low theory=scf basis="sto-3g" 6322 6323 Vectors 6324 ------- 6325 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 6326 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 6327 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 6328 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 6329 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 6330 6331 Geometry 6332 -------- 6333 real 5 atoms with charge 0.0000 6334 inter 4 atoms with charge 0.0000 6335 Bonds between intermediate and real 6336 1 5 0.80 "H oniom" 6337 model 3 atoms with charge 0.0000 6338 Bonds between model and real/intermediate 6339 1 4 0.80 "H oniom" 6340 1 5 0.80 "H oniom" 6341 6342 Making model geometry 6343 6344 6345 6346 Geometry "oniom model" -> "oniom model" 6347 --------------------------------------- 6348 6349 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6350 6351 No. Tag Charge X Y Z 6352 ---- ---------------- ---------- -------------- -------------- -------------- 6353 1 C 6.0000 -0.43108746 -0.00816286 -0.00001700 6354 2 H 1.0000 -1.12956183 -0.89391614 -0.00032126 6355 3 H 1.0000 -1.13271632 0.90002547 0.00032229 6356 4 H oniom 1.0000 0.12958649 -0.00102178 -0.87998386 6357 5 H oniom 1.0000 0.12959409 -0.00060054 0.87998984 6358 6359 Atomic Mass 6360 ----------- 6361 6362 C 12.000000 6363 H 1.007825 6364 H oniom 18.998400 6365 6366 6367 Effective nuclear repulsion energy (a.u.) 78.7295978515 6368 6369 Nuclear Dipole moment (a.u.) 6370 ---------------------------- 6371 X Y Z 6372 ---------------- ---------------- ---------------- 6373 0.0129865568 -0.0460828549 0.0000807607 6374 6375 6376 6377 Z-matrix (autoz) 6378 -------- 6379 6380 Units are Angstrom for bonds and degrees for angles 6381 6382 Type Name I J K L M Value 6383 ----------- -------- ----- ----- ----- ----- ----- ---------- 6384 1 Stretch 1 2 1.12802 6385 2 Stretch 1 3 1.14765 6386 3 Stretch 1 4 1.04343 6387 4 Stretch 1 5 1.04347 6388 5 Bend 2 1 3 104.05372 6389 6 Bend 2 1 4 109.74704 6390 7 Bend 2 1 5 109.79351 6391 8 Bend 3 1 4 108.86515 6392 9 Bend 3 1 5 108.81513 6393 10 Bend 4 1 5 114.98958 6394 6395 6396 Making intermediate geometry 6397 6398 6399 6400 Geometry "oniom inter" -> "oniom inter" 6401 --------------------------------------- 6402 6403 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6404 6405 No. Tag Charge X Y Z 6406 ---- ---------------- ---------- -------------- -------------- -------------- 6407 1 C 6.0000 -0.43108746 -0.00816286 -0.00001700 6408 2 H 1.0000 -1.12956183 -0.89391614 -0.00032126 6409 3 H 1.0000 -1.13271632 0.90002547 0.00032229 6410 4 F 9.0000 0.26975498 0.00076350 -1.09997558 6411 5 H oniom 1.0000 0.12959409 -0.00060054 0.87998984 6412 6413 Atomic Mass 6414 ----------- 6415 6416 C 12.000000 6417 H 1.007825 6418 F 18.998400 6419 H oniom 18.998400 6420 6421 6422 Effective nuclear repulsion energy (a.u.) 78.7295978515 6423 6424 Nuclear Dipole moment (a.u.) 6425 ---------------------------- 6426 X Y Z 6427 ---------------- ---------------- ---------------- 6428 0.0129865568 -0.0460828549 0.0000807607 6429 6430 6431 6432 Z-matrix (autoz) 6433 -------- 6434 6435 Units are Angstrom for bonds and degrees for angles 6436 6437 Type Name I J K L M Value 6438 ----------- -------- ----- ----- ----- ----- ----- ---------- 6439 1 Stretch 1 2 1.12802 6440 2 Stretch 1 3 1.14765 6441 3 Stretch 1 4 1.30429 6442 4 Stretch 1 5 1.04347 6443 5 Bend 2 1 3 104.05372 6444 6 Bend 2 1 4 109.74704 6445 7 Bend 2 1 5 109.79351 6446 8 Bend 3 1 4 108.86515 6447 9 Bend 3 1 5 108.81513 6448 10 Bend 4 1 5 114.98958 6449 6450 ONIOM LOW+REAL 6451 -------------- 6452 ONIOM LOW+MODEL 6453 --------------- 6454 ONIOM HIGH+MODEL 6455 ---------------- 6456 ONIOM LOW+INTER 6457 --------------- 6458 ONIOM MEDIUM+INTER 6459 ------------------ 6460 ONIOM MEDIUM+MODEL 6461 ------------------ 6462 ONIOM summary 6463 ------------- 6464 6465 + LOW + REAL -234.612475713202 6466 + HIGH + MODEL -40.188433616495 6467 - LOW + MODEL -39.717749113042 6468 ------------ 6469 = ONIOM2 -235.083160216654 6470 6471 + LOW + REAL -234.612475713202 6472 + HIGH + MODEL -40.188433616495 6473 - MED + MODEL -39.970280655796 6474 + MED + INTER -138.268096840113 6475 - LOW + INTER -137.155448225282 6476 ------------ 6477 = ONIOM3 -235.943277288731 6478 6479 step 7 -2 -235.94327729 6480 gradient 0.015669 (3pt was 0.015652) 6481 NWChem ONIOM Module 6482 ------------------- 6483 6484 6485 Theory 6486 ------ 6487 high theory=scf basis="6-31g*" 6488 medium theory=scf basis="3-21g" 6489 low theory=scf basis="sto-3g" 6490 6491 Vectors 6492 ------- 6493 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 6494 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 6495 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 6496 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 6497 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 6498 6499 Geometry 6500 -------- 6501 real 5 atoms with charge 0.0000 6502 inter 4 atoms with charge 0.0000 6503 Bonds between intermediate and real 6504 1 5 0.80 "H oniom" 6505 model 3 atoms with charge 0.0000 6506 Bonds between model and real/intermediate 6507 1 4 0.80 "H oniom" 6508 1 5 0.80 "H oniom" 6509 6510 Making model geometry 6511 6512 6513 6514 Geometry "oniom model" -> "oniom model" 6515 --------------------------------------- 6516 6517 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6518 6519 No. Tag Charge X Y Z 6520 ---- ---------------- ---------- -------------- -------------- -------------- 6521 1 C 6.0000 -0.43087284 0.00000518 -0.00835460 6522 2 H 1.0000 -1.13085342 -0.89999690 0.00433021 6523 3 H 1.0000 -1.13091172 0.90003179 0.00349494 6524 4 H oniom 1.0000 0.13119925 0.00025837 -0.88144074 6525 5 H oniom 1.0000 0.12748508 -0.00028835 0.87852246 6526 6527 Atomic Mass 6528 ----------- 6529 6530 C 12.000000 6531 H 1.007825 6532 H oniom 18.998400 6533 6534 6535 Effective nuclear repulsion energy (a.u.) 78.7240269839 6536 6537 Nuclear Dipole moment (a.u.) 6538 ---------------------------- 6539 X Y Z 6540 ---------------- ---------------- ---------------- 6541 0.0040143704 -0.0005568171 -0.0709354019 6542 6543 6544 6545 Z-matrix (autoz) 6546 -------- 6547 6548 Units are Angstrom for bonds and degrees for angles 6549 6550 Type Name I J K L M Value 6551 ----------- -------- ----- ----- ----- ----- ----- ---------- 6552 1 Stretch 1 2 1.14024 6553 2 Stretch 1 3 1.14028 6554 3 Stretch 1 4 1.03837 6555 4 Stretch 1 5 1.04801 6556 5 Bend 2 1 3 104.24163 6557 6 Bend 2 1 4 109.98952 6558 7 Bend 2 1 5 108.50785 6559 8 Bend 3 1 4 109.92936 6560 9 Bend 3 1 5 108.57290 6561 10 Bend 4 1 5 115.03393 6562 6563 6564 Making intermediate geometry 6565 6566 6567 6568 Geometry "oniom inter" -> "oniom inter" 6569 --------------------------------------- 6570 6571 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6572 6573 No. Tag Charge X Y Z 6574 ---- ---------------- ---------- -------------- -------------- -------------- 6575 1 C 6.0000 -0.43087284 0.00000518 -0.00835460 6576 2 H 1.0000 -1.13085342 -0.89999690 0.00433021 6577 3 H 1.0000 -1.13091172 0.90003179 0.00349494 6578 4 F 9.0000 0.27171727 0.00032167 -1.09971228 6579 5 H oniom 1.0000 0.12748508 -0.00028835 0.87852246 6580 6581 Atomic Mass 6582 ----------- 6583 6584 C 12.000000 6585 H 1.007825 6586 F 18.998400 6587 H oniom 18.998400 6588 6589 6590 Effective nuclear repulsion energy (a.u.) 78.7240269839 6591 6592 Nuclear Dipole moment (a.u.) 6593 ---------------------------- 6594 X Y Z 6595 ---------------- ---------------- ---------------- 6596 0.0040143704 -0.0005568171 -0.0709354019 6597 6598 6599 6600 Z-matrix (autoz) 6601 -------- 6602 6603 Units are Angstrom for bonds and degrees for angles 6604 6605 Type Name I J K L M Value 6606 ----------- -------- ----- ----- ----- ----- ----- ---------- 6607 1 Stretch 1 2 1.14024 6608 2 Stretch 1 3 1.14028 6609 3 Stretch 1 4 1.29796 6610 4 Stretch 1 5 1.04801 6611 5 Bend 2 1 3 104.24163 6612 6 Bend 2 1 4 109.98952 6613 7 Bend 2 1 5 108.50785 6614 8 Bend 3 1 4 109.92936 6615 9 Bend 3 1 5 108.57290 6616 10 Bend 4 1 5 115.03393 6617 6618 ONIOM LOW+REAL 6619 -------------- 6620 ONIOM LOW+MODEL 6621 --------------- 6622 ONIOM HIGH+MODEL 6623 ---------------- 6624 ONIOM LOW+INTER 6625 --------------- 6626 ONIOM MEDIUM+INTER 6627 ------------------ 6628 ONIOM MEDIUM+MODEL 6629 ------------------ 6630 ONIOM summary 6631 ------------- 6632 6633 + LOW + REAL -234.612242822778 6634 + HIGH + MODEL -40.188160499656 6635 - LOW + MODEL -39.717389584431 6636 ------------ 6637 = ONIOM2 -235.083013738003 6638 6639 + LOW + REAL -234.612242822778 6640 + HIGH + MODEL -40.188160499656 6641 - MED + MODEL -39.970010600121 6642 + MED + INTER -138.267268924467 6643 - LOW + INTER -137.154928248730 6644 ------------ 6645 = ONIOM3 -235.942733398050 6646 6647 step 8 +2 -235.94273340 6648 NWChem ONIOM Module 6649 ------------------- 6650 6651 6652 Theory 6653 ------ 6654 high theory=scf basis="6-31g*" 6655 medium theory=scf basis="3-21g" 6656 low theory=scf basis="sto-3g" 6657 6658 Vectors 6659 ------- 6660 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 6661 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 6662 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 6663 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 6664 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 6665 6666 Geometry 6667 -------- 6668 real 5 atoms with charge 0.0000 6669 inter 4 atoms with charge 0.0000 6670 Bonds between intermediate and real 6671 1 5 0.80 "H oniom" 6672 model 3 atoms with charge 0.0000 6673 Bonds between model and real/intermediate 6674 1 4 0.80 "H oniom" 6675 1 5 0.80 "H oniom" 6676 6677 Making model geometry 6678 6679 6680 6681 Geometry "oniom model" -> "oniom model" 6682 --------------------------------------- 6683 6684 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6685 6686 No. Tag Charge X Y Z 6687 ---- ---------------- ---------- -------------- -------------- -------------- 6688 1 C 6.0000 -0.43082103 0.00000259 -0.00417730 6689 2 H 1.0000 -1.13081133 -0.89999845 0.00216511 6690 3 H 1.0000 -1.13084048 0.90001589 0.00174747 6691 4 H oniom 1.0000 0.13021501 0.00012918 -0.88072037 6692 5 H oniom 1.0000 0.12835792 -0.00014418 0.87926123 6693 6694 Atomic Mass 6695 ----------- 6696 6697 C 12.000000 6698 H 1.007825 6699 H oniom 18.998400 6700 6701 6702 Effective nuclear repulsion energy (a.u.) 78.7263954308 6703 6704 Nuclear Dipole moment (a.u.) 6705 ---------------------------- 6706 X Y Z 6707 ---------------- ---------------- ---------------- 6708 0.0020071852 -0.0002784085 -0.0354677009 6709 6710 6711 6712 Z-matrix (autoz) 6713 -------- 6714 6715 Units are Angstrom for bonds and degrees for angles 6716 6717 Type Name I J K L M Value 6718 ----------- -------- ----- ----- ----- ----- ----- ---------- 6719 1 Stretch 1 2 1.14019 6720 2 Stretch 1 3 1.14021 6721 3 Stretch 1 4 1.04072 6722 4 Stretch 1 5 1.04554 6723 5 Bend 2 1 3 104.24796 6724 6 Bend 2 1 4 109.61755 6725 7 Bend 2 1 5 108.87665 6726 8 Bend 3 1 4 109.58749 6727 9 Bend 3 1 5 108.90921 6728 10 Bend 4 1 5 115.04644 6729 6730 6731 Making intermediate geometry 6732 6733 6734 6735 Geometry "oniom inter" -> "oniom inter" 6736 --------------------------------------- 6737 6738 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6739 6740 No. Tag Charge X Y Z 6741 ---- ---------------- ---------- -------------- -------------- -------------- 6742 1 C 6.0000 -0.43082103 0.00000259 -0.00417730 6743 2 H 1.0000 -1.13081133 -0.89999845 0.00216511 6744 3 H 1.0000 -1.13084048 0.90001589 0.00174747 6745 4 F 9.0000 0.27047402 0.00016083 -1.09985614 6746 5 H oniom 1.0000 0.12835792 -0.00014418 0.87926123 6747 6748 Atomic Mass 6749 ----------- 6750 6751 C 12.000000 6752 H 1.007825 6753 F 18.998400 6754 H oniom 18.998400 6755 6756 6757 Effective nuclear repulsion energy (a.u.) 78.7263954308 6758 6759 Nuclear Dipole moment (a.u.) 6760 ---------------------------- 6761 X Y Z 6762 ---------------- ---------------- ---------------- 6763 0.0020071852 -0.0002784085 -0.0354677009 6764 6765 6766 6767 Z-matrix (autoz) 6768 -------- 6769 6770 Units are Angstrom for bonds and degrees for angles 6771 6772 Type Name I J K L M Value 6773 ----------- -------- ----- ----- ----- ----- ----- ---------- 6774 1 Stretch 1 2 1.14019 6775 2 Stretch 1 3 1.14021 6776 3 Stretch 1 4 1.30089 6777 4 Stretch 1 5 1.04554 6778 5 Bend 2 1 3 104.24796 6779 6 Bend 2 1 4 109.61755 6780 7 Bend 2 1 5 108.87665 6781 8 Bend 3 1 4 109.58749 6782 9 Bend 3 1 5 108.90921 6783 10 Bend 4 1 5 115.04644 6784 6785 ONIOM LOW+REAL 6786 -------------- 6787 ONIOM LOW+MODEL 6788 --------------- 6789 ONIOM HIGH+MODEL 6790 ---------------- 6791 ONIOM LOW+INTER 6792 --------------- 6793 ONIOM MEDIUM+INTER 6794 ------------------ 6795 ONIOM MEDIUM+MODEL 6796 ------------------ 6797 ONIOM summary 6798 ------------- 6799 6800 + LOW + REAL -234.612319038191 6801 + HIGH + MODEL -40.188215767788 6802 - LOW + MODEL -39.717461705801 6803 ------------ 6804 = ONIOM2 -235.083073100179 6805 6806 + LOW + REAL -234.612319038191 6807 + HIGH + MODEL -40.188215767788 6808 - MED + MODEL -39.970065519333 6809 + MED + INTER -138.267575161393 6810 - LOW + INTER -137.155107323484 6811 ------------ 6812 = ONIOM3 -235.942937124557 6813 6814 step 8 +1 -235.94293712 6815 NWChem ONIOM Module 6816 ------------------- 6817 6818 6819 Theory 6820 ------ 6821 high theory=scf basis="6-31g*" 6822 medium theory=scf basis="3-21g" 6823 low theory=scf basis="sto-3g" 6824 6825 Vectors 6826 ------- 6827 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 6828 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 6829 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 6830 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 6831 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 6832 6833 Geometry 6834 -------- 6835 real 5 atoms with charge 0.0000 6836 inter 4 atoms with charge 0.0000 6837 Bonds between intermediate and real 6838 1 5 0.80 "H oniom" 6839 model 3 atoms with charge 0.0000 6840 Bonds between model and real/intermediate 6841 1 4 0.80 "H oniom" 6842 1 5 0.80 "H oniom" 6843 6844 Making model geometry 6845 6846 6847 6848 Geometry "oniom model" -> "oniom model" 6849 --------------------------------------- 6850 6851 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6852 6853 No. Tag Charge X Y Z 6854 ---- ---------------- ---------- -------------- -------------- -------------- 6855 1 C 6.0000 -0.43071743 -0.00000259 0.00417730 6856 2 H 1.0000 -1.13072713 -0.90000155 -0.00216511 6857 3 H 1.0000 -1.13069798 0.89998411 -0.00174747 6858 4 H oniom 1.0000 0.12824653 -0.00012918 -0.87927963 6859 5 H oniom 1.0000 0.13010361 0.00014418 0.88073877 6860 6861 Atomic Mass 6862 ----------- 6863 6864 C 12.000000 6865 H 1.007825 6866 H oniom 18.998400 6867 6868 6869 Effective nuclear repulsion energy (a.u.) 78.7311815844 6870 6871 Nuclear Dipole moment (a.u.) 6872 ---------------------------- 6873 X Y Z 6874 ---------------- ---------------- ---------------- 6875 -0.0020071852 0.0002784085 0.0354677009 6876 6877 6878 6879 Z-matrix (autoz) 6880 -------- 6881 6882 Units are Angstrom for bonds and degrees for angles 6883 6884 Type Name I J K L M Value 6885 ----------- -------- ----- ----- ----- ----- ----- ---------- 6886 1 Stretch 1 2 1.14020 6887 2 Stretch 1 3 1.14017 6888 3 Stretch 1 4 1.04544 6889 4 Stretch 1 5 1.04062 6890 5 Bend 2 1 3 104.24785 6891 6 Bend 2 1 4 108.87216 6892 7 Bend 2 1 5 109.61312 6893 8 Bend 3 1 4 108.90217 6894 9 Bend 3 1 5 109.58051 6895 10 Bend 4 1 5 115.06745 6896 6897 6898 Making intermediate geometry 6899 6900 6901 6902 Geometry "oniom inter" -> "oniom inter" 6903 --------------------------------------- 6904 6905 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 6906 6907 No. Tag Charge X Y Z 6908 ---- ---------------- ---------- -------------- -------------- -------------- 6909 1 C 6.0000 -0.43071743 -0.00000259 0.00417730 6910 2 H 1.0000 -1.13072713 -0.90000155 -0.00216511 6911 3 H 1.0000 -1.13069798 0.89998411 -0.00174747 6912 4 F 9.0000 0.26798752 -0.00016083 -1.10014386 6913 5 H oniom 1.0000 0.13010361 0.00014418 0.88073877 6914 6915 Atomic Mass 6916 ----------- 6917 6918 C 12.000000 6919 H 1.007825 6920 F 18.998400 6921 H oniom 18.998400 6922 6923 6924 Effective nuclear repulsion energy (a.u.) 78.7311815844 6925 6926 Nuclear Dipole moment (a.u.) 6927 ---------------------------- 6928 X Y Z 6929 ---------------- ---------------- ---------------- 6930 -0.0020071852 0.0002784085 0.0354677009 6931 6932 6933 6934 Z-matrix (autoz) 6935 -------- 6936 6937 Units are Angstrom for bonds and degrees for angles 6938 6939 Type Name I J K L M Value 6940 ----------- -------- ----- ----- ----- ----- ----- ---------- 6941 1 Stretch 1 2 1.14020 6942 2 Stretch 1 3 1.14017 6943 3 Stretch 1 4 1.30680 6944 4 Stretch 1 5 1.04062 6945 5 Bend 2 1 3 104.24785 6946 6 Bend 2 1 4 108.87216 6947 7 Bend 2 1 5 109.61312 6948 8 Bend 3 1 4 108.90217 6949 9 Bend 3 1 5 109.58051 6950 10 Bend 4 1 5 115.06745 6951 6952 ONIOM LOW+REAL 6953 -------------- 6954 ONIOM LOW+MODEL 6955 --------------- 6956 ONIOM HIGH+MODEL 6957 ---------------- 6958 ONIOM LOW+INTER 6959 --------------- 6960 ONIOM MEDIUM+INTER 6961 ------------------ 6962 ONIOM MEDIUM+MODEL 6963 ------------------ 6964 ONIOM summary 6965 ------------- 6966 6967 + LOW + REAL -234.612264632877 6968 + HIGH + MODEL -40.188202302676 6969 - LOW + MODEL -39.717444031397 6970 ------------ 6971 = ONIOM2 -235.083022904155 6972 6973 + LOW + REAL -234.612264632877 6974 + HIGH + MODEL -40.188202302676 6975 - MED + MODEL -39.970052558833 6976 + MED + INTER -138.268030475015 6977 - LOW + INTER -137.155274357073 6978 ------------ 6979 = ONIOM3 -235.943170494662 6980 6981 step 8 -1 -235.94317049 6982 NWChem ONIOM Module 6983 ------------------- 6984 6985 6986 Theory 6987 ------ 6988 high theory=scf basis="6-31g*" 6989 medium theory=scf basis="3-21g" 6990 low theory=scf basis="sto-3g" 6991 6992 Vectors 6993 ------- 6994 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 6995 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 6996 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 6997 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 6998 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 6999 7000 Geometry 7001 -------- 7002 real 5 atoms with charge 0.0000 7003 inter 4 atoms with charge 0.0000 7004 Bonds between intermediate and real 7005 1 5 0.80 "H oniom" 7006 model 3 atoms with charge 0.0000 7007 Bonds between model and real/intermediate 7008 1 4 0.80 "H oniom" 7009 1 5 0.80 "H oniom" 7010 7011 Making model geometry 7012 7013 7014 7015 Geometry "oniom model" -> "oniom model" 7016 --------------------------------------- 7017 7018 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 7019 7020 No. Tag Charge X Y Z 7021 ---- ---------------- ---------- -------------- -------------- -------------- 7022 1 C 6.0000 -0.43066563 -0.00000518 0.00835460 7023 2 H 1.0000 -1.13068504 -0.90000310 -0.00433021 7024 3 H 1.0000 -1.13062674 0.89996821 -0.00349494 7025 4 H oniom 1.0000 0.12726229 -0.00025837 -0.87855926 7026 5 H oniom 1.0000 0.13097646 0.00028835 0.88147754 7027 7028 Atomic Mass 7029 ----------- 7030 7031 C 12.000000 7032 H 1.007825 7033 H oniom 18.998400 7034 7035 7036 Effective nuclear repulsion energy (a.u.) 78.7336002896 7037 7038 Nuclear Dipole moment (a.u.) 7039 ---------------------------- 7040 X Y Z 7041 ---------------- ---------------- ---------------- 7042 -0.0040143704 0.0005568171 0.0709354019 7043 7044 7045 7046 Z-matrix (autoz) 7047 -------- 7048 7049 Units are Angstrom for bonds and degrees for angles 7050 7051 Type Name I J K L M Value 7052 ----------- -------- ----- ----- ----- ----- ----- ---------- 7053 1 Stretch 1 2 1.14026 7054 2 Stretch 1 3 1.14019 7055 3 Stretch 1 4 1.04781 7056 4 Stretch 1 5 1.03816 7057 5 Bend 2 1 3 104.24140 7058 6 Bend 2 1 4 108.49881 7059 7 Bend 2 1 5 109.98071 7060 8 Bend 3 1 4 108.55877 7061 9 Bend 3 1 5 109.91544 7062 10 Bend 4 1 5 115.07596 7063 7064 7065 Making intermediate geometry 7066 7067 7068 7069 Geometry "oniom inter" -> "oniom inter" 7070 --------------------------------------- 7071 7072 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 7073 7074 No. Tag Charge X Y Z 7075 ---- ---------------- ---------- -------------- -------------- -------------- 7076 1 C 6.0000 -0.43066563 -0.00000518 0.00835460 7077 2 H 1.0000 -1.13068504 -0.90000310 -0.00433021 7078 3 H 1.0000 -1.13062674 0.89996821 -0.00349494 7079 4 F 9.0000 0.26674426 -0.00032167 -1.10028772 7080 5 H oniom 1.0000 0.13097646 0.00028835 0.88147754 7081 7082 Atomic Mass 7083 ----------- 7084 7085 C 12.000000 7086 H 1.007825 7087 F 18.998400 7088 H oniom 18.998400 7089 7090 7091 Effective nuclear repulsion energy (a.u.) 78.7336002896 7092 7093 Nuclear Dipole moment (a.u.) 7094 ---------------------------- 7095 X Y Z 7096 ---------------- ---------------- ---------------- 7097 -0.0040143704 0.0005568171 0.0709354019 7098 7099 7100 7101 Z-matrix (autoz) 7102 -------- 7103 7104 Units are Angstrom for bonds and degrees for angles 7105 7106 Type Name I J K L M Value 7107 ----------- -------- ----- ----- ----- ----- ----- ---------- 7108 1 Stretch 1 2 1.14026 7109 2 Stretch 1 3 1.14019 7110 3 Stretch 1 4 1.30976 7111 4 Stretch 1 5 1.03816 7112 5 Bend 2 1 3 104.24140 7113 6 Bend 2 1 4 108.49881 7114 7 Bend 2 1 5 109.98071 7115 8 Bend 3 1 4 108.55877 7116 9 Bend 3 1 5 109.91544 7117 10 Bend 4 1 5 115.07596 7118 7119 ONIOM LOW+REAL 7120 -------------- 7121 ONIOM LOW+MODEL 7122 --------------- 7123 ONIOM HIGH+MODEL 7124 ---------------- 7125 ONIOM LOW+INTER 7126 --------------- 7127 ONIOM MEDIUM+INTER 7128 ------------------ 7129 ONIOM MEDIUM+MODEL 7130 ------------------ 7131 ONIOM summary 7132 ------------- 7133 7134 + LOW + REAL -234.612133903723 7135 + HIGH + MODEL -40.188133516661 7136 - LOW + MODEL -39.717354173563 7137 ------------ 7138 = ONIOM2 -235.082913246822 7139 7140 + LOW + REAL -234.612133903723 7141 + HIGH + MODEL -40.188133516661 7142 - MED + MODEL -39.969984626892 7143 + MED + INTER -138.268179865477 7144 - LOW + INTER -137.155262677417 7145 ------------ 7146 = ONIOM3 -235.943199981553 7147 7148 step 8 -2 -235.94319998 7149 gradient 0.011670 (3pt was 0.011669) 7150 NWChem ONIOM Module 7151 ------------------- 7152 7153 7154 Theory 7155 ------ 7156 high theory=scf basis="6-31g*" 7157 medium theory=scf basis="3-21g" 7158 low theory=scf basis="sto-3g" 7159 7160 Vectors 7161 ------- 7162 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 7163 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 7164 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 7165 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 7166 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 7167 7168 Geometry 7169 -------- 7170 real 5 atoms with charge 0.0000 7171 inter 4 atoms with charge 0.0000 7172 Bonds between intermediate and real 7173 1 5 0.80 "H oniom" 7174 model 3 atoms with charge 0.0000 7175 Bonds between model and real/intermediate 7176 1 4 0.80 "H oniom" 7177 1 5 0.80 "H oniom" 7178 7179 Making model geometry 7180 7181 7182 7183 Geometry "oniom model" -> "oniom model" 7184 --------------------------------------- 7185 7186 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 7187 7188 No. Tag Charge X Y Z 7189 ---- ---------------- ---------- -------------- -------------- -------------- 7190 1 C 6.0000 -0.43074821 -0.00039703 0.00069215 7191 2 H 1.0000 -1.13034359 -0.89968284 0.00551562 7192 3 H 1.0000 -1.13121935 0.90044434 -0.00598889 7193 4 H oniom 1.0000 0.12917160 0.00353992 -0.87994922 7194 5 H oniom 1.0000 0.12930111 -0.00399030 0.88005098 7195 7196 Atomic Mass 7197 ----------- 7198 7199 C 12.000000 7200 H 1.007825 7201 H oniom 18.998400 7202 7203 7204 Effective nuclear repulsion energy (a.u.) 78.7280750534 7205 7206 Nuclear Dipole moment (a.u.) 7207 ---------------------------- 7208 X Y Z 7209 ---------------- ---------------- ---------------- 7210 0.0002508155 -0.0092613770 0.0032309649 7211 7212 7213 7214 Z-matrix (autoz) 7215 -------- 7216 7217 Units are Angstrom for bonds and degrees for angles 7218 7219 Type Name I J K L M Value 7220 ----------- -------- ----- ----- ----- ----- ----- ---------- 7221 1 Stretch 1 2 1.13937 7222 2 Stretch 1 3 1.14115 7223 3 Stretch 1 4 1.04358 7224 4 Stretch 1 5 1.04256 7225 5 Bend 2 1 3 104.25239 7226 6 Bend 2 1 4 109.63301 7227 7 Bend 2 1 5 108.87773 7228 8 Bend 3 1 4 108.74911 7229 9 Bend 3 1 5 109.71848 7230 10 Bend 4 1 5 115.05950 7231 7232 7233 Making intermediate geometry 7234 7235 7236 7237 Geometry "oniom inter" -> "oniom inter" 7238 --------------------------------------- 7239 7240 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 7241 7242 No. Tag Charge X Y Z 7243 ---- ---------------- ---------- -------------- -------------- -------------- 7244 1 C 6.0000 -0.43074821 -0.00039703 0.00069215 7245 2 H 1.0000 -1.13034359 -0.89968284 0.00551562 7246 3 H 1.0000 -1.13121935 0.90044434 -0.00598889 7247 4 F 9.0000 0.26915155 0.00452415 -1.10010956 7248 5 H oniom 1.0000 0.12930111 -0.00399030 0.88005098 7249 7250 Atomic Mass 7251 ----------- 7252 7253 C 12.000000 7254 H 1.007825 7255 F 18.998400 7256 H oniom 18.998400 7257 7258 7259 Effective nuclear repulsion energy (a.u.) 78.7280750534 7260 7261 Nuclear Dipole moment (a.u.) 7262 ---------------------------- 7263 X Y Z 7264 ---------------- ---------------- ---------------- 7265 0.0002508155 -0.0092613770 0.0032309649 7266 7267 7268 7269 Z-matrix (autoz) 7270 -------- 7271 7272 Units are Angstrom for bonds and degrees for angles 7273 7274 Type Name I J K L M Value 7275 ----------- -------- ----- ----- ----- ----- ----- ---------- 7276 1 Stretch 1 2 1.13937 7277 2 Stretch 1 3 1.14115 7278 3 Stretch 1 4 1.30447 7279 4 Stretch 1 5 1.04256 7280 5 Bend 2 1 3 104.25239 7281 6 Bend 2 1 4 109.63301 7282 7 Bend 2 1 5 108.87773 7283 8 Bend 3 1 4 108.74911 7284 9 Bend 3 1 5 109.71848 7285 10 Bend 4 1 5 115.05950 7286 7287 ONIOM LOW+REAL 7288 -------------- 7289 ONIOM LOW+MODEL 7290 --------------- 7291 ONIOM HIGH+MODEL 7292 ---------------- 7293 ONIOM LOW+INTER 7294 --------------- 7295 ONIOM MEDIUM+INTER 7296 ------------------ 7297 ONIOM MEDIUM+MODEL 7298 ------------------ 7299 ONIOM summary 7300 ------------- 7301 7302 + LOW + REAL -234.612289445087 7303 + HIGH + MODEL -40.188200252933 7304 - LOW + MODEL -39.717441626818 7305 ------------ 7306 = ONIOM2 -235.083048071202 7307 7308 + LOW + REAL -234.612289445087 7309 + HIGH + MODEL -40.188200252933 7310 - MED + MODEL -39.970049523926 7311 + MED + INTER -138.267854767587 7312 - LOW + INTER -137.155220011713 7313 ------------ 7314 = ONIOM3 -235.943074929969 7315 7316 step 9 +2 -235.94307493 7317 NWChem ONIOM Module 7318 ------------------- 7319 7320 7321 Theory 7322 ------ 7323 high theory=scf basis="6-31g*" 7324 medium theory=scf basis="3-21g" 7325 low theory=scf basis="sto-3g" 7326 7327 Vectors 7328 ------- 7329 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 7330 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 7331 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 7332 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 7333 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 7334 7335 Geometry 7336 -------- 7337 real 5 atoms with charge 0.0000 7338 inter 4 atoms with charge 0.0000 7339 Bonds between intermediate and real 7340 1 5 0.80 "H oniom" 7341 model 3 atoms with charge 0.0000 7342 Bonds between model and real/intermediate 7343 1 4 0.80 "H oniom" 7344 1 5 0.80 "H oniom" 7345 7346 Making model geometry 7347 7348 7349 7350 Geometry "oniom model" -> "oniom model" 7351 --------------------------------------- 7352 7353 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 7354 7355 No. Tag Charge X Y Z 7356 ---- ---------------- ---------- -------------- -------------- -------------- 7357 1 C 6.0000 -0.43075872 -0.00019851 0.00034607 7358 2 H 1.0000 -1.13055641 -0.89984142 0.00275781 7359 3 H 1.0000 -1.13099429 0.90022217 -0.00299444 7360 4 H oniom 1.0000 0.12920118 0.00176996 -0.87997461 7361 5 H oniom 1.0000 0.12926594 -0.00199515 0.88002549 7362 7363 Atomic Mass 7364 ----------- 7365 7366 C 12.000000 7367 H 1.007825 7368 H oniom 18.998400 7369 7370 7371 Effective nuclear repulsion energy (a.u.) 78.7285519709 7372 7373 Nuclear Dipole moment (a.u.) 7374 ---------------------------- 7375 X Y Z 7376 ---------------- ---------------- ---------------- 7377 0.0001254077 -0.0046306885 0.0016154824 7378 7379 7380 7381 Z-matrix (autoz) 7382 -------- 7383 7384 Units are Angstrom for bonds and degrees for angles 7385 7386 Type Name I J K L M Value 7387 ----------- -------- ----- ----- ----- ----- ----- ---------- 7388 1 Stretch 1 2 1.13977 7389 2 Stretch 1 3 1.14066 7390 3 Stretch 1 4 1.04332 7391 4 Stretch 1 5 1.04282 7392 5 Bend 2 1 3 104.25094 7393 6 Bend 2 1 4 109.43898 7394 7 Bend 2 1 5 109.06142 7395 8 Bend 3 1 4 108.99697 7396 9 Bend 3 1 5 109.48178 7397 10 Bend 4 1 5 115.05845 7398 7399 7400 Making intermediate geometry 7401 7402 7403 7404 Geometry "oniom inter" -> "oniom inter" 7405 --------------------------------------- 7406 7407 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 7408 7409 No. Tag Charge X Y Z 7410 ---- ---------------- ---------- -------------- -------------- -------------- 7411 1 C 6.0000 -0.43075872 -0.00019851 0.00034607 7412 2 H 1.0000 -1.13055641 -0.89984142 0.00275781 7413 3 H 1.0000 -1.13099429 0.90022217 -0.00299444 7414 4 F 9.0000 0.26919116 0.00226208 -1.10005478 7415 5 H oniom 1.0000 0.12926594 -0.00199515 0.88002549 7416 7417 Atomic Mass 7418 ----------- 7419 7420 C 12.000000 7421 H 1.007825 7422 F 18.998400 7423 H oniom 18.998400 7424 7425 7426 Effective nuclear repulsion energy (a.u.) 78.7285519709 7427 7428 Nuclear Dipole moment (a.u.) 7429 ---------------------------- 7430 X Y Z 7431 ---------------- ---------------- ---------------- 7432 0.0001254077 -0.0046306885 0.0016154824 7433 7434 7435 7436 Z-matrix (autoz) 7437 -------- 7438 7439 Units are Angstrom for bonds and degrees for angles 7440 7441 Type Name I J K L M Value 7442 ----------- -------- ----- ----- ----- ----- ----- ---------- 7443 1 Stretch 1 2 1.13977 7444 2 Stretch 1 3 1.14066 7445 3 Stretch 1 4 1.30415 7446 4 Stretch 1 5 1.04282 7447 5 Bend 2 1 3 104.25094 7448 6 Bend 2 1 4 109.43898 7449 7 Bend 2 1 5 109.06142 7450 8 Bend 3 1 4 108.99697 7451 9 Bend 3 1 5 109.48178 7452 10 Bend 4 1 5 115.05845 7453 7454 ONIOM LOW+REAL 7455 -------------- 7456 ONIOM LOW+MODEL 7457 --------------- 7458 ONIOM HIGH+MODEL 7459 ---------------- 7460 ONIOM LOW+INTER 7461 --------------- 7462 ONIOM MEDIUM+INTER 7463 ------------------ 7464 ONIOM MEDIUM+MODEL 7465 ------------------ 7466 ONIOM summary 7467 ------------- 7468 7469 + LOW + REAL -234.612314908218 7470 + HIGH + MODEL -40.188219913326 7471 - LOW + MODEL -39.717466983747 7472 ------------ 7473 = ONIOM2 -235.083067837797 7474 7475 + LOW + REAL -234.612314908218 7476 + HIGH + MODEL -40.188219913326 7477 - MED + MODEL -39.970069626204 7478 + MED + INTER -138.267847843706 7479 - LOW + INTER -137.155228020935 7480 ------------ 7481 = ONIOM3 -235.943085018110 7482 7483 step 9 +1 -235.94308502 7484 NWChem ONIOM Module 7485 ------------------- 7486 7487 7488 Theory 7489 ------ 7490 high theory=scf basis="6-31g*" 7491 medium theory=scf basis="3-21g" 7492 low theory=scf basis="sto-3g" 7493 7494 Vectors 7495 ------- 7496 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 7497 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 7498 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 7499 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 7500 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 7501 7502 Geometry 7503 -------- 7504 real 5 atoms with charge 0.0000 7505 inter 4 atoms with charge 0.0000 7506 Bonds between intermediate and real 7507 1 5 0.80 "H oniom" 7508 model 3 atoms with charge 0.0000 7509 Bonds between model and real/intermediate 7510 1 4 0.80 "H oniom" 7511 1 5 0.80 "H oniom" 7512 7513 Making model geometry 7514 7515 7516 7517 Geometry "oniom model" -> "oniom model" 7518 --------------------------------------- 7519 7520 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 7521 7522 No. Tag Charge X Y Z 7523 ---- ---------------- ---------- -------------- -------------- -------------- 7524 1 C 6.0000 -0.43077974 0.00019851 -0.00034607 7525 2 H 1.0000 -1.13098205 -0.90015858 -0.00275781 7526 3 H 1.0000 -1.13054417 0.89977783 0.00299444 7527 4 H oniom 1.0000 0.12926036 -0.00176996 -0.88002539 7528 5 H oniom 1.0000 0.12919560 0.00199515 0.87997451 7529 7530 Atomic Mass 7531 ----------- 7532 7533 C 12.000000 7534 H 1.007825 7535 H oniom 18.998400 7536 7537 7538 Effective nuclear repulsion energy (a.u.) 78.7287594489 7539 7540 Nuclear Dipole moment (a.u.) 7541 ---------------------------- 7542 X Y Z 7543 ---------------- ---------------- ---------------- 7544 -0.0001254077 0.0046306885 -0.0016154824 7545 7546 7547 7548 Z-matrix (autoz) 7549 -------- 7550 7551 Units are Angstrom for bonds and degrees for angles 7552 7553 Type Name I J K L M Value 7554 ----------- -------- ----- ----- ----- ----- ----- ---------- 7555 1 Stretch 1 2 1.14058 7556 2 Stretch 1 3 1.13970 7557 3 Stretch 1 4 1.04283 7558 4 Stretch 1 5 1.04333 7559 5 Bend 2 1 3 104.24966 7560 6 Bend 2 1 4 109.05131 7561 7 Bend 2 1 5 109.42873 7562 8 Bend 3 1 4 109.49346 7563 9 Bend 3 1 5 109.00839 7564 10 Bend 4 1 5 115.05701 7565 7566 7567 Making intermediate geometry 7568 7569 7570 7571 Geometry "oniom inter" -> "oniom inter" 7572 --------------------------------------- 7573 7574 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 7575 7576 No. Tag Charge X Y Z 7577 ---- ---------------- ---------- -------------- -------------- -------------- 7578 1 C 6.0000 -0.43077974 0.00019851 -0.00034607 7579 2 H 1.0000 -1.13098205 -0.90015858 -0.00275781 7580 3 H 1.0000 -1.13054417 0.89977783 0.00299444 7581 4 F 9.0000 0.26927038 -0.00226208 -1.09994522 7582 5 H oniom 1.0000 0.12919560 0.00199515 0.87997451 7583 7584 Atomic Mass 7585 ----------- 7586 7587 C 12.000000 7588 H 1.007825 7589 F 18.998400 7590 H oniom 18.998400 7591 7592 7593 Effective nuclear repulsion energy (a.u.) 78.7287594489 7594 7595 Nuclear Dipole moment (a.u.) 7596 ---------------------------- 7597 X Y Z 7598 ---------------- ---------------- ---------------- 7599 -0.0001254077 0.0046306885 -0.0016154824 7600 7601 7602 7603 Z-matrix (autoz) 7604 -------- 7605 7606 Units are Angstrom for bonds and degrees for angles 7607 7608 Type Name I J K L M Value 7609 ----------- -------- ----- ----- ----- ----- ----- ---------- 7610 1 Stretch 1 2 1.14058 7611 2 Stretch 1 3 1.13970 7612 3 Stretch 1 4 1.30353 7613 4 Stretch 1 5 1.04333 7614 5 Bend 2 1 3 104.24966 7615 6 Bend 2 1 4 109.05131 7616 7 Bend 2 1 5 109.42873 7617 8 Bend 3 1 4 109.49346 7618 9 Bend 3 1 5 109.00839 7619 10 Bend 4 1 5 115.05701 7620 7621 ONIOM LOW+REAL 7622 -------------- 7623 ONIOM LOW+MODEL 7624 --------------- 7625 ONIOM HIGH+MODEL 7626 ---------------- 7627 ONIOM LOW+INTER 7628 --------------- 7629 ONIOM MEDIUM+INTER 7630 ------------------ 7631 ONIOM MEDIUM+MODEL 7632 ------------------ 7633 ONIOM summary 7634 ------------- 7635 7636 + LOW + REAL -234.612323702656 7637 + HIGH + MODEL -40.188229649053 7638 - LOW + MODEL -39.717480275839 7639 ------------ 7640 = ONIOM2 -235.083073075870 7641 7642 + LOW + REAL -234.612323702656 7643 + HIGH + MODEL -40.188229649053 7644 - MED + MODEL -39.970079190892 7645 + MED + INTER -138.267798116980 7646 - LOW + INTER -137.155203849204 7647 ------------ 7648 = ONIOM3 -235.943068428593 7649 7650 step 9 -1 -235.94306843 7651 NWChem ONIOM Module 7652 ------------------- 7653 7654 7655 Theory 7656 ------ 7657 high theory=scf basis="6-31g*" 7658 medium theory=scf basis="3-21g" 7659 low theory=scf basis="sto-3g" 7660 7661 Vectors 7662 ------- 7663 High-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.hmmos 7664 Medium-model /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mmmos 7665 Medium-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.mimos 7666 Low-real /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.lrmos 7667 Low-inter /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.limos 7668 7669 Geometry 7670 -------- 7671 real 5 atoms with charge 0.0000 7672 inter 4 atoms with charge 0.0000 7673 Bonds between intermediate and real 7674 1 5 0.80 "H oniom" 7675 model 3 atoms with charge 0.0000 7676 Bonds between model and real/intermediate 7677 1 4 0.80 "H oniom" 7678 1 5 0.80 "H oniom" 7679 7680 Making model geometry 7681 7682 7683 7684 Geometry "oniom model" -> "oniom model" 7685 --------------------------------------- 7686 7687 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 7688 7689 No. Tag Charge X Y Z 7690 ---- ---------------- ---------- -------------- -------------- -------------- 7691 1 C 6.0000 -0.43079026 0.00039703 -0.00069215 7692 2 H 1.0000 -1.13119487 -0.90031716 -0.00551562 7693 3 H 1.0000 -1.13031912 0.89955566 0.00598889 7694 4 H oniom 1.0000 0.12928994 -0.00353992 -0.88005078 7695 5 H oniom 1.0000 0.12916043 0.00399030 0.87994902 7696 7697 Atomic Mass 7698 ----------- 7699 7700 C 12.000000 7701 H 1.007825 7702 H oniom 18.998400 7703 7704 7705 Effective nuclear repulsion energy (a.u.) 78.7284898660 7706 7707 Nuclear Dipole moment (a.u.) 7708 ---------------------------- 7709 X Y Z 7710 ---------------- ---------------- ---------------- 7711 -0.0002508155 0.0092613770 -0.0032309649 7712 7713 7714 7715 Z-matrix (autoz) 7716 -------- 7717 7718 Units are Angstrom for bonds and degrees for angles 7719 7720 Type Name I J K L M Value 7721 ----------- -------- ----- ----- ----- ----- ----- ---------- 7722 1 Stretch 1 2 1.14100 7723 2 Stretch 1 3 1.13924 7724 3 Stretch 1 4 1.04258 7725 4 Stretch 1 5 1.04359 7726 5 Bend 2 1 3 104.24982 7727 6 Bend 2 1 4 108.85766 7728 7 Bend 2 1 5 109.61234 7729 8 Bend 3 1 4 109.74209 7730 9 Bend 3 1 5 108.77169 7731 10 Bend 4 1 5 115.05663 7732 7733 7734 Making intermediate geometry 7735 7736 7737 7738 Geometry "oniom inter" -> "oniom inter" 7739 --------------------------------------- 7740 7741 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 7742 7743 No. Tag Charge X Y Z 7744 ---- ---------------- ---------- -------------- -------------- -------------- 7745 1 C 6.0000 -0.43079026 0.00039703 -0.00069215 7746 2 H 1.0000 -1.13119487 -0.90031716 -0.00551562 7747 3 H 1.0000 -1.13031912 0.89955566 0.00598889 7748 4 F 9.0000 0.26930999 -0.00452415 -1.09989044 7749 5 H oniom 1.0000 0.12916043 0.00399030 0.87994902 7750 7751 Atomic Mass 7752 ----------- 7753 7754 C 12.000000 7755 H 1.007825 7756 F 18.998400 7757 H oniom 18.998400 7758 7759 7760 Effective nuclear repulsion energy (a.u.) 78.7284898660 7761 7762 Nuclear Dipole moment (a.u.) 7763 ---------------------------- 7764 X Y Z 7765 ---------------- ---------------- ---------------- 7766 -0.0002508155 0.0092613770 -0.0032309649 7767 7768 7769 7770 Z-matrix (autoz) 7771 -------- 7772 7773 Units are Angstrom for bonds and degrees for angles 7774 7775 Type Name I J K L M Value 7776 ----------- -------- ----- ----- ----- ----- ----- ---------- 7777 1 Stretch 1 2 1.14100 7778 2 Stretch 1 3 1.13924 7779 3 Stretch 1 4 1.30323 7780 4 Stretch 1 5 1.04359 7781 5 Bend 2 1 3 104.24982 7782 6 Bend 2 1 4 108.85766 7783 7 Bend 2 1 5 109.61234 7784 8 Bend 3 1 4 109.74209 7785 9 Bend 3 1 5 108.77169 7786 10 Bend 4 1 5 115.05663 7787 7788 ONIOM LOW+REAL 7789 -------------- 7790 ONIOM LOW+MODEL 7791 --------------- 7792 ONIOM HIGH+MODEL 7793 ---------------- 7794 ONIOM LOW+INTER 7795 --------------- 7796 ONIOM MEDIUM+INTER 7797 ------------------ 7798 ONIOM MEDIUM+MODEL 7799 ------------------ 7800 ONIOM summary 7801 ------------- 7802 7803 + LOW + REAL -234.612307044819 7804 + HIGH + MODEL -40.188219729908 7805 - LOW + MODEL -39.717468219771 7806 ------------ 7807 = ONIOM2 -235.083058554956 7808 7809 + LOW + REAL -234.612307044819 7810 + HIGH + MODEL -40.188219729908 7811 - MED + MODEL -39.970068657762 7812 + MED + INTER -138.267755315742 7813 - LOW + INTER -137.155171673264 7814 ------------ 7815 = ONIOM3 -235.943041759444 7816 7817 step 9 -2 -235.94304176 7818 gradient -0.000830 (3pt was -0.000829) 7819 7820 7821 ONIOM ENERGY GRADIENTS 7822 7823 atom coordinates gradient 7824 x y z x y z 7825 1 C -0.814036 0.000000 0.000000 0.135655 -0.000000 -0.016449 7826 2 H -2.136844 -1.700753 0.000000 -0.014237 -0.013012 0.002384 7827 3 H -2.136844 1.700753 0.000000 -0.014237 0.013012 0.002384 7828 4 F 0.508772 0.000000 -2.078699 -0.055791 0.000000 0.064619 7829 5 F 0.508772 0.000000 2.078699 -0.051391 -0.000000 -0.052938 7830 7831 7832 7833 Deleting state for oniom with suffix numg 7834 /dtemp/d3y133/nwchem-6.5/nwchem-6.5-ifort/QA/scratchdir/oniom3.movecs 7835 7836 7837 Task times cpu: 5.2s wall: 13.1s 7838 7839 7840 NWChem Input Module 7841 ------------------- 7842 7843 7844 Summary of allocated global arrays 7845----------------------------------- 7846 No active global arrays 7847 7848 7849 7850 GA Statistics for process 0 7851 ------------------------------ 7852 7853 create destroy get put acc scatter gather read&inc 7854calls: 4.91e+04 4.91e+04 1.76e+05 6.35e+04 1.14e+05 0 0 3905 7855number of processes/call 1.43e+00 1.41e+00 1.36e+00 0.00e+00 0.00e+00 7856bytes total: 8.97e+07 4.20e+07 2.44e+07 0.00e+00 0.00e+00 3.12e+04 7857bytes remote: 1.83e+07 6.52e+06 9.99e+06 0.00e+00 0.00e+00 0.00e+00 7858Max memory consumed for GA by this process: 36720 bytes 7859 7860MA_summarize_allocated_blocks: starting scan ... 7861MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 7862MA usage statistics: 7863 7864 allocation statistics: 7865 heap stack 7866 ---- ----- 7867 current number of blocks 0 0 7868 maximum number of blocks 18 28 7869 current total bytes 0 0 7870 maximum total bytes 1062112 22509688 7871 maximum total K-bytes 1063 22510 7872 maximum total M-bytes 2 23 7873 7874 7875 CITATION 7876 -------- 7877 Please cite the following reference when publishing 7878 results obtained with NWChem: 7879 7880 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 7881 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 7882 E. Apra, T.L. Windus, W.A. de Jong 7883 "NWChem: a comprehensive and scalable open-source 7884 solution for large scale molecular simulations" 7885 Comput. Phys. Commun. 181, 1477 (2010) 7886 doi:10.1016/j.cpc.2010.04.018 7887 7888 AUTHORS & CONTRIBUTORS 7889 ---------------------- 7890 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 7891 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 7892 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, W. Ma, 7893 M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, T. Risthaus, 7894 M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, 7895 R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, R. J. Harrison, 7896 M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, 7897 M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 7898 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 7899 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, 7900 J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, 7901 P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, 7902 D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, 7903 J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, 7904 T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, 7905 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. 7906 7907 Total times cpu: 5.6s wall: 13.8s 7908