1 argument 1 = /home/edo/nwchem/nwchem-master/QA/tests/qmmm_opt0/qmmm_opt0.nw 2 NWChem w/ OpenMP: maximum threads = 1 3 4 5 6============================== echo of input deck ============================== 7echo 8memory total 800 Mb 9 10start asa 11 12#prepare 13# system asa_ref 14# source asa.pdb 15# new_top new_seq 16# new_rst 17# modify atom 2:_CB quantum 18# modify atom 2:2HB quantum 19# modify atom 2:3HB quantum 20# modify atom 2:_OG quantum 21# modify atom 2:_HG quantum 22# center 23# orient 24# solvate 25# fix segments beyond 0.5 2:_OG 26# update lists 27# ignore 28# write asa_ref.rst 29# write asa_ref.pdb # Write out PDB file to check structure 30#end 31#task prepare 32# 33 34#---------------------------------------- 35# this can be replaced by 36# task shell "cp asa_ref.rst asa_qmmm.rst" 37#----------------------------------------- 38prepare 39read asa_ref.rst 40write asa_qmmm.rst 41end 42task prepare 43#---------------------------------------- 44# noshake solute always have tobe present 45# if optimizing classical solvent 46#--------------------------------------- 47md 48 system asa_qmmm 49 noshake solute 50 cells 2 2 2 51end 52 53basis "ao basis" 54 * library "6-31G*" 55end 56 57dft 58 print low 59 iterations 500 60end 61 62#---------------------------------------- 63# optimization will be done for three 64# regions (one after another) 65# esp charges will be used where possible 66# to speed up calculations 67#---------------------------------------- 68qmmm 69region qmlink mm_solute solvent 70maxiter 5 5 5 71ncycles 3 72density espfit 73end 74 75task qmmm dft optimize 76 77================================================================================ 78 79 80 81 82 83 84 Northwest Computational Chemistry Package (NWChem) 6.8 85 ------------------------------------------------------ 86 87 88 Environmental Molecular Sciences Laboratory 89 Pacific Northwest National Laboratory 90 Richland, WA 99352 91 92 Copyright (c) 1994-2018 93 Pacific Northwest National Laboratory 94 Battelle Memorial Institute 95 96 NWChem is an open-source computational chemistry package 97 distributed under the terms of the 98 Educational Community License (ECL) 2.0 99 A copy of the license is included with this distribution 100 in the LICENSE.TXT file 101 102 ACKNOWLEDGMENT 103 -------------- 104 105 This software and its documentation were developed at the 106 EMSL at Pacific Northwest National Laboratory, a multiprogram 107 national laboratory, operated for the U.S. Department of Energy 108 by Battelle under Contract Number DE-AC05-76RL01830. Support 109 for this work was provided by the Department of Energy Office 110 of Biological and Environmental Research, Office of Basic 111 Energy Sciences, and the Office of Advanced Scientific Computing. 112 113 114 Job information 115 --------------- 116 117 hostname = durian 118 program = /home/edo/nwchem/nwchem-master/bin/LINUX64/nwchem 119 date = Wed Oct 2 12:47:37 2019 120 121 compiled = Tue_Oct_01_23:13:22_2019 122 source = /home/edo/nwchem/nwchem-master 123 nwchem branch = Development 124 nwchem revision = nwchem_on_git-1221-g767bba738 125 ga revision = 5.7.0 126 use scalapack = T 127 input = /home/edo/nwchem/nwchem-master/QA/tests/qmmm_opt0/qmmm_opt0.nw 128 prefix = asa. 129 data base = ./asa.db 130 status = startup 131 nproc = 2 132 time left = -1s 133 134 135 136 Memory information 137 ------------------ 138 139 heap = 26214394 doubles = 200.0 Mbytes 140 stack = 26214399 doubles = 200.0 Mbytes 141 global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) 142 total = 104857593 doubles = 800.0 Mbytes 143 verify = yes 144 hardfail = no 145 146 147 Directory information 148 --------------------- 149 150 0 permanent = . 151 0 scratch = . 152 153 154 155 156 NWChem Input Module 157 ------------------- 158 159 160 Prepare Module 161 -------------- 162 163 Force field amber 164 165 166 Directories used for fragment and segment files 167 168 /home/edo/nwchem/nwchem-master/src/data/amber_s/ 169 /home/edo/nwchem/nwchem-master/src/data/amber_q/ 170 /home/edo/nwchem/nwchem-master/src/data/amber_x/ 171 /home/edo/nwchem/nwchem-master/src/data/amber_u/ 172 ./ 173 174 Parameter files used to resolve force field parameters 175 176 /home/edo/nwchem/nwchem-master/src/data/amber_s/amber.par 177 /home/edo/nwchem/nwchem-master/src/data/amber_q/amber.par 178 /home/edo/nwchem/nwchem-master/src/data/amber_x/amber.par 179 /home/edo/nwchem/nwchem-master/src/data/amber_u/amber.par 180 ./amber.par 181 Using existing topology asa.top 182 Topology asa.top 183 184 Restart generation using command file directives 185 186 Read restart asa_ref.rst 187 188 189 Created restart asa_qmmm.rst 190 191 192 Task times cpu: 0.0s wall: 0.0s 193 194 195 NWChem Input Module 196 ------------------- 197 198 199 200 201 Summary of "ao basis" -> "" (cartesian) 202 ------------------------------------------------------------------------------ 203 Tag Description Shells Functions and Types 204 ---------------- ------------------------------ ------ --------------------- 205 * 6-31G* on all atoms 206 207 208 in qmmm_input: 209 out of qmmm_input: 210 **************************************************** 211 * NWChem QM/MM Interface Module * 212 * * 213 * Developed Marat Valiev 2004 * 214 **************************************************** 215 QM/MM Interface Parameters 216 -------------------------- 217 operation task:operation optimize 218 reference energy qmmm:uqmatm 0.000000 <--- Warning zero value is not advisable !!! 219 bqzone radius qmmm:bqzone 9.000000 220 excluded bq's qmmm:bq_exclude none 221 link atom type qmmm:linkatm hydrogens 222 optimization method qmmm:optimization bfgs 223 qmmm:region 1 qmlink 224 qmmm:region 2 mm_solute 225 qmmm:region 3 solvent 226 ecp on link atoms qmmm:link_ecp auto 227 interface api qmmm:interface qm 228 ------------------------------------------------------ 229 230 231 number of quantum atoms 5 232 Total number of Bq charges 362 233 Number of solute Bq charges 29 234 Number of solvent Bq charges 333 235 Total Bq charge: -5.4999999999999716E-002 236 6 237 238 C 0.886894 1.685381 -0.084112 17 239 H 1.896658 1.241348 -0.097263 18 240 H 0.702993 2.180159 -1.045539 19 241 O 0.904933 2.735151 0.874459 20 242 H 0.000000 2.992744 1.044729 21 243 H_L 0.143504 0.878161 0.065495 15 244@------------------------------------------------ 245@ 246@ QM/MM Multiple Region Optimization 247@ region1: qmlink with bfgs maxiter = 5 248@ region2: mm_solute with lbfgs maxiter = 5 249@ region3: solvent with sd maxiter = 5 250@ 251@ 252@------------------------------------------------ 253@ ncycle = 1 254@ 255@ 256@ Optimizing qmlink region with bfgs 257@ 258 6 259 260 C 0.886894 1.685381 -0.084112 17 261 H 1.896658 1.241348 -0.097263 18 262 H 0.702993 2.180159 -1.045539 19 263 O 0.904933 2.735151 0.874459 20 264 H 0.000000 2.992744 1.044729 21 265 C -0.161611 0.546848 0.126899 15 266 267 268 NWChem Geometry Optimization 269 ---------------------------- 270 271 272 maximum gradient threshold (gmax) = 0.000450 273 rms gradient threshold (grms) = 0.000300 274 maximum cartesian step threshold (xmax) = 0.001800 275 rms cartesian step threshold (xrms) = 0.001200 276 fixed trust radius (trust) = 0.300000 277 maximum step size to saddle (sadstp) = 0.100000 278 energy precision (eprec) = 5.0D-06 279 maximum number of steps (nptopt) = 5 280 initial hessian option (inhess) = 0 281 line search option (linopt) = 1 282 hessian update option (modupd) = 1 283 saddle point option (modsad) = 0 284 initial eigen-mode to follow (moddir) = 0 285 initial variable to follow (vardir) = 0 286 follow first negative mode (firstneg) = T 287 apply conjugacy (opcg) = F 288 source of zmatrix = 289 290 291 ------------------- 292 Energy Minimization 293 ------------------- 294 295 296 Using diagonal initial Hessian 297 298 -------- 299 Step 0 300 -------- 301 302 303 Geometry "geometry" -> "geometry" 304 --------------------------------- 305 306 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 307 308 No. Tag Charge X Y Z 309 ---- ---------------- ---------- -------------- -------------- -------------- 310 1 C 6.0000 0.88689390 1.68538120 -0.08411160 311 2 H 1.0000 1.89665800 1.24134790 -0.09726310 312 3 H 1.0000 0.70299330 2.18015950 -1.04553910 313 4 O 8.0000 0.90493290 2.73515060 0.87445860 314 5 H 1.0000 0.00000000 2.99274380 1.04472950 315 6 C -0.0249 -0.16161090 0.54684810 0.12689870 316 317 Atomic Mass 318 ----------- 319 320 C 12.000000 321 H 1.007825 322 O 15.994910 323 324 325 Effective nuclear repulsion energy (a.u.) 34.4845171260 326 327 Nuclear Dipole moment (a.u.) 328 ---------------------------- 329 X Y Z 330 ---------------- ---------------- ---------------- 331 28.6567535439 72.5543789728 12.0749082316 332 333 Total number of active Bq charges 1 334 frozen_density,esp T T 335 disabling frozen_density,esp due to active qm atoms 336 6 337 338 C 0.886894 1.685381 -0.084112 17 339 H 1.896658 1.241348 -0.097263 18 340 H 0.702993 2.180159 -1.045539 19 341 O 0.904933 2.735151 0.874459 20 342 H 0.000000 2.992744 1.044729 21 343 H_L 0.143504 0.878161 0.065495 15 344 345 NWChem DFT Module 346 ----------------- 347 348 349 Basis "ao basis" -> "ao basis" (cartesian) 350 ----- 351 C (Carbon) 352 ---------- 353 Exponent Coefficients 354 -------------- --------------------------------------------------------- 355 1 S 3.04752490E+03 0.001835 356 1 S 4.57369510E+02 0.014037 357 1 S 1.03948690E+02 0.068843 358 1 S 2.92101550E+01 0.232184 359 1 S 9.28666300E+00 0.467941 360 1 S 3.16392700E+00 0.362312 361 362 2 S 7.86827240E+00 -0.119332 363 2 S 1.88128850E+00 -0.160854 364 2 S 5.44249300E-01 1.143456 365 366 3 P 7.86827240E+00 0.068999 367 3 P 1.88128850E+00 0.316424 368 3 P 5.44249300E-01 0.744308 369 370 4 S 1.68714400E-01 1.000000 371 372 5 P 1.68714400E-01 1.000000 373 374 6 D 8.00000000E-01 1.000000 375 376 H (Hydrogen) 377 ------------ 378 Exponent Coefficients 379 -------------- --------------------------------------------------------- 380 1 S 1.87311370E+01 0.033495 381 1 S 2.82539370E+00 0.234727 382 1 S 6.40121700E-01 0.813757 383 384 2 S 1.61277800E-01 1.000000 385 386 O (Oxygen) 387 ---------- 388 Exponent Coefficients 389 -------------- --------------------------------------------------------- 390 1 S 5.48467170E+03 0.001831 391 1 S 8.25234950E+02 0.013950 392 1 S 1.88046960E+02 0.068445 393 1 S 5.29645000E+01 0.232714 394 1 S 1.68975700E+01 0.470193 395 1 S 5.79963530E+00 0.358521 396 397 2 S 1.55396160E+01 -0.110778 398 2 S 3.59993360E+00 -0.148026 399 2 S 1.01376180E+00 1.130767 400 401 3 P 1.55396160E+01 0.070874 402 3 P 3.59993360E+00 0.339753 403 3 P 1.01376180E+00 0.727159 404 405 4 S 2.70005800E-01 1.000000 406 407 5 P 2.70005800E-01 1.000000 408 409 6 D 8.00000000E-01 1.000000 410 411 H_L (Hydrogen) 412 -------------- 413 Exponent Coefficients 414 -------------- --------------------------------------------------------- 415 1 S 1.87311370E+01 0.033495 416 1 S 2.82539370E+00 0.234727 417 1 S 6.40121700E-01 0.813757 418 419 2 S 1.61277800E-01 1.000000 420 421 422 423 Summary of "ao basis" -> "ao basis" (cartesian) 424 ------------------------------------------------------------------------------ 425 Tag Description Shells Functions and Types 426 ---------------- ------------------------------ ------ --------------------- 427 C 6-31G* 6 15 3s2p1d 428 H 6-31G* 2 2 2s 429 O 6-31G* 6 15 3s2p1d 430 H_L 6-31G* 2 2 2s 431 432 433 434 Caching 1-el integrals 435 Nuclear repulsion energy = 40.231646674958739 436 Bq nuclear interaction energy = 0.16717361685915297 437 Nuclear repulsion energy = 40.231646674958739 438 Bq nuclear interaction energy = 0.16717361685915297 439 Nuclear repulsion energy = 40.231646674958739 440 Bq nuclear interaction energy = 0.16717361685915297 441 Time after variat. SCF: 0.2 442 Time prior to 1st pass: 0.2 443 Nuclear repulsion energy = 40.231646674958739 444 Bq nuclear interaction energy = 0.16717361685915297 445 Nuclear repulsion energy = 40.231646674958739 446 Bq nuclear interaction energy = 0.16717361685915297 447 Nuclear repulsion energy = 40.231646674958739 448 Bq nuclear interaction energy = 0.16717361685915297 449 Nuclear repulsion energy = 40.231646674958739 450 Bq nuclear interaction energy = 0.16717361685915297 451 Nuclear repulsion energy = 40.231646674958739 452 Bq nuclear interaction energy = 0.16717361685915297 453 Nuclear repulsion energy = 40.231646674958739 454 Bq nuclear interaction energy = 0.16717361685915297 455 Resetting Diis 456 Nuclear repulsion energy = 40.231646674958739 457 Bq nuclear interaction energy = 0.16717361685915297 458 Nuclear repulsion energy = 40.231646674958739 459 Bq nuclear interaction energy = 0.16717361685915297 460 Nuclear repulsion energy = 40.231646674958739 461 Bq nuclear interaction energy = 0.16717361685915297 462 463 464 Total DFT energy = -114.780688800267 465 One electron energy = -237.000519286449 466 Coulomb energy = 96.342702455024 467 Exchange-Corr. energy = -14.521692260660 468 Nuclear repulsion energy = 40.398820291818 469 470 Numeric. integr. density = 17.999999369938 471 472 Total iterative time = 1.7s 473 474 475 Nuclear repulsion energy = 40.231646674958739 476 Bq nuclear interaction energy = 0.16717361685915297 477 478 479 DFT ENERGY GRADIENTS 480 481 atom coordinates gradient 482 x y z x y z 483 1 C 1.675986 3.184909 -0.158948 -0.004332 -0.025432 0.000581 484 2 H 3.584164 2.345807 -0.183801 0.001906 0.001487 0.003106 485 3 H 1.328465 4.119904 -1.975782 -0.003526 0.007251 0.014564 486 4 O 1.710075 5.168685 1.652487 -0.017367 0.021313 -0.007463 487 5 H 0.000000 5.655466 1.974252 0.017362 -0.005898 -0.005363 488 6 H_L 0.271183 1.659484 0.123767 0.017104 0.019949 -0.014535 489 490 Bq nuclear interaction energy = 0.16717361685915297 491 Calculating forces on classical charges 492 --------------------------------------- 493 Total number of charges 1 494 NWChem Property Module 495 ---------------------- 496 497 498 scftyp:RHF 499 theory:dft 500------------------------------------------------------------------------ 501 QM/MM Energy 502------------------------------------------------------------------------ 503 quantum energy -114.780688800 (-.301357E+06 kjoule/mol) 504 quantum energy adjusted -114.780688800 (-.301357E+06 kjoule/mol) 505 quantum energy internal -114.770110629 (-.301329E+06 kjoule/mol) 506 Bq-nuclear energy 0.167173617 (0.438914E+03 kjoule/mol) 507 Bq-electron energy -0.177751789 (-.466687E+03 kjoule/mol) 508 classical energy 0.749464407 (0.196772E+04 kjoule/mol) 509 total qmmm energy -114.031224394 (-.299389E+06 kjoule/mol) 510------------------------------------------------------------------------ 511 512 513@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 514@ ---- ---------------- -------- -------- -------- -------- -------- -------- 515@ 0 -114.03122439 0.0D+00 0.01933 0.00917 0.00000 0.00000 2.8 516 517 518 Total number of active Bq charges 41 519 frozen_density,esp T T 520 disabling frozen_density,esp due to active qm atoms 521 6 522 523 C 0.869620 1.697940 -0.093480 17 524 H 1.882716 1.235789 -0.107014 18 525 H 0.738502 2.091988 -1.122191 19 526 O 0.965701 2.691974 0.926123 20 527 H 0.035943 3.018134 1.044726 21 528 H_L 0.126952 0.894385 0.083917 15 529 530 NWChem DFT Module 531 ----------------- 532 533 534 535 Nuclear repulsion energy = 39.848853855435813 536 Bq nuclear interaction energy = 0.17365507692858556 537 Caching 1-el integrals 538 Nuclear repulsion energy = 39.848853855435813 539 Bq nuclear interaction energy = 0.17365507692858556 540 Nuclear repulsion energy = 39.848853855435813 541 Bq nuclear interaction energy = 0.17365507692858556 542 Time after variat. SCF: 2.8 543 Time prior to 1st pass: 2.8 544 Nuclear repulsion energy = 39.848853855435813 545 Bq nuclear interaction energy = 0.17365507692858556 546 Nuclear repulsion energy = 39.848853855435813 547 Bq nuclear interaction energy = 0.17365507692858556 548 Nuclear repulsion energy = 39.848853855435813 549 Bq nuclear interaction energy = 0.17365507692858556 550 Nuclear repulsion energy = 39.848853855435813 551 Bq nuclear interaction energy = 0.17365507692858556 552 Nuclear repulsion energy = 39.848853855435813 553 Bq nuclear interaction energy = 0.17365507692858556 554 Nuclear repulsion energy = 39.848853855435813 555 Bq nuclear interaction energy = 0.17365507692858556 556 Nuclear repulsion energy = 39.848853855435813 557 Bq nuclear interaction energy = 0.17365507692858556 558 Nuclear repulsion energy = 39.848853855435813 559 Bq nuclear interaction energy = 0.17365507692858556 560 561 562 Total DFT energy = -114.783286916207 563 One electron energy = -236.263648994622 564 Coulomb energy = 95.949630567160 565 Exchange-Corr. energy = -14.491777421110 566 Nuclear repulsion energy = 40.022508932364 567 568 Numeric. integr. density = 17.999998713930 569 570 Total iterative time = 1.5s 571 572 573 Nuclear repulsion energy = 39.848853855435813 574 Bq nuclear interaction energy = 0.17365507692858556 575 Bq nuclear interaction energy = 0.17365507692858556 576------------------------------------------------------------------------ 577 QM/MM Energy 578------------------------------------------------------------------------ 579 quantum energy -114.783286916 (-.301364E+06 kjoule/mol) 580 quantum energy adjusted -114.783286916 (-.301364E+06 kjoule/mol) 581 quantum energy internal -114.771588508 (-.301333E+06 kjoule/mol) 582 Bq-nuclear energy 0.173655077 (0.455931E+03 kjoule/mol) 583 Bq-electron energy -0.185353486 (-.486646E+03 kjoule/mol) 584 classical energy 0.751989507 (0.197435E+04 kjoule/mol) 585 total qmmm energy -114.031297410 (-.299389E+06 kjoule/mol) 586------------------------------------------------------------------------ 587 588 Line search: 589 step= 1.00 grad=-7.2D-03 hess= 7.1D-03 energy= -114.031297 mode=downhill 590 new step= 0.51 predicted energy= -114.033046 591 592 -------- 593 Step 1 594 -------- 595 596 597 Geometry "geometry" -> "geometry" 598 --------------------------------- 599 600 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 601 602 No. Tag Charge X Y Z 603 ---- ---------------- ---------- -------------- -------------- -------------- 604 1 C 6.0000 0.87816854 1.69172495 -0.08884362 605 2 H 1.0000 1.88961588 1.23853999 -0.10218847 606 3 H 1.0000 0.72092912 2.13562308 -1.08425725 607 4 O 8.0000 0.93562783 2.71334163 0.90055521 608 5 H 1.0000 0.01815535 3.00556874 1.04472764 609 6 C -0.0249 -0.16982203 0.55580237 0.14196549 610 611 Atomic Mass 612 ----------- 613 614 C 12.000000 615 H 1.007825 616 O 15.994910 617 618 619 Effective nuclear repulsion energy (a.u.) 34.3086153626 620 621 Nuclear Dipole moment (a.u.) 622 ---------------------------- 623 X Y Z 624 ---------------- ---------------- ---------------- 625 29.0771435496 72.2309492957 12.3325916687 626 627 Total number of active Bq charges 41 628 frozen_density,esp T T 629 disabling frozen_density,esp due to active qm atoms 630 6 631 632 C 0.878169 1.691725 -0.088844 17 633 H 1.889616 1.238540 -0.102188 18 634 H 0.720929 2.135623 -1.084257 19 635 O 0.935628 2.713342 0.900555 20 636 H 0.018155 3.005569 1.044728 21 637 H_L 0.135143 0.886356 0.074800 15 638 639 NWChem DFT Module 640 ----------------- 641 642 643 644 Nuclear repulsion energy = 40.059275330125352 645 Bq nuclear interaction energy = 0.17028340872655112 646 Caching 1-el integrals 647 Nuclear repulsion energy = 40.059275330125352 648 Bq nuclear interaction energy = 0.17028340872655112 649 Nuclear repulsion energy = 40.059275330125352 650 Bq nuclear interaction energy = 0.17028340872655112 651 Time after variat. SCF: 4.3 652 Time prior to 1st pass: 4.3 653 Nuclear repulsion energy = 40.059275330125352 654 Bq nuclear interaction energy = 0.17028340872655112 655 Nuclear repulsion energy = 40.059275330125352 656 Bq nuclear interaction energy = 0.17028340872655112 657 Nuclear repulsion energy = 40.059275330125352 658 Bq nuclear interaction energy = 0.17028340872655112 659 Nuclear repulsion energy = 40.059275330125352 660 Bq nuclear interaction energy = 0.17028340872655112 661 Nuclear repulsion energy = 40.059275330125352 662 Bq nuclear interaction energy = 0.17028340872655112 663 Nuclear repulsion energy = 40.059275330125352 664 Bq nuclear interaction energy = 0.17028340872655112 665 Nuclear repulsion energy = 40.059275330125352 666 Bq nuclear interaction energy = 0.17028340872655112 667 668 669 Total DFT energy = -114.783379506454 670 One electron energy = -236.669433235040 671 Coulomb energy = 96.164401444470 672 Exchange-Corr. energy = -14.507906454736 673 Nuclear repulsion energy = 40.229558738852 674 675 Numeric. integr. density = 18.000001246494 676 677 Total iterative time = 1.3s 678 679 680 Nuclear repulsion energy = 40.059275330125352 681 Bq nuclear interaction energy = 0.17028340872655112 682 683 684 DFT ENERGY GRADIENTS 685 686 atom coordinates gradient 687 x y z x y z 688 1 C 1.659498 3.196897 -0.167890 -0.014915 -0.016552 -0.001566 689 2 H 3.570856 2.340501 -0.193108 0.004865 0.002456 0.003107 690 3 H 1.362358 4.035742 -2.048949 -0.001068 0.000304 0.007322 691 4 O 1.768080 5.127472 1.701803 0.004135 0.016230 -0.000311 692 5 H 0.034309 5.679701 1.974249 0.000872 -0.003422 -0.003770 693 6 H_L 0.255384 1.674970 0.141352 0.017102 0.019633 -0.014098 694 695 Bq nuclear interaction energy = 0.17028340872655112 696 Calculating forces on classical charges 697 --------------------------------------- 698 Total number of charges 41 699 NWChem Property Module 700 ---------------------- 701 702 703 scftyp:RHF 704 theory:dft 705------------------------------------------------------------------------ 706 QM/MM Energy 707------------------------------------------------------------------------ 708 quantum energy -114.783379506 (-.301364E+06 kjoule/mol) 709 quantum energy adjusted -114.783379506 (-.301364E+06 kjoule/mol) 710 quantum energy internal -114.772232399 (-.301334E+06 kjoule/mol) 711 Bq-nuclear energy 0.170283409 (0.447079E+03 kjoule/mol) 712 Bq-electron energy -0.181430516 (-.476346E+03 kjoule/mol) 713 classical energy 0.750316391 (0.196996E+04 kjoule/mol) 714 total qmmm energy -114.033063116 (-.299394E+06 kjoule/mol) 715------------------------------------------------------------------------ 716 717 718 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 719 ---- ---------------- -------- -------- -------- -------- -------- -------- 720@ 1 -114.03306312 -1.8D-03 0.01188 0.00555 0.03725 0.08416 6.5 721 722 723 Total number of active Bq charges 41 724 frozen_density,esp T T 725 disabling frozen_density,esp due to active qm atoms 726 6 727 728 C 0.886127 1.682200 -0.114305 17 729 H 1.892766 1.220033 -0.118556 18 730 H 0.769680 2.111394 -1.139679 19 731 O 0.959142 2.639025 0.936281 20 732 H 0.029214 2.971322 1.052374 21 733 H_L 0.134293 0.876571 0.005951 15 734 735 NWChem DFT Module 736 ----------------- 737 738 739 740 Nuclear repulsion energy = 39.884952042064128 741 Bq nuclear interaction energy = 0.17635792913853213 742 Caching 1-el integrals 743 Nuclear repulsion energy = 39.884952042064128 744 Bq nuclear interaction energy = 0.17635792913853213 745 Nuclear repulsion energy = 39.884952042064128 746 Bq nuclear interaction energy = 0.17635792913853213 747 Time after variat. SCF: 6.5 748 Time prior to 1st pass: 6.5 749 Nuclear repulsion energy = 39.884952042064128 750 Bq nuclear interaction energy = 0.17635792913853213 751 Nuclear repulsion energy = 39.884952042064128 752 Bq nuclear interaction energy = 0.17635792913853213 753 Nuclear repulsion energy = 39.884952042064128 754 Bq nuclear interaction energy = 0.17635792913853213 755 Nuclear repulsion energy = 39.884952042064128 756 Bq nuclear interaction energy = 0.17635792913853213 757 Nuclear repulsion energy = 39.884952042064128 758 Bq nuclear interaction energy = 0.17635792913853213 759 Nuclear repulsion energy = 39.884952042064128 760 Bq nuclear interaction energy = 0.17635792913853213 761 Nuclear repulsion energy = 39.884952042064128 762 Bq nuclear interaction energy = 0.17635792913853213 763 764 765 Total DFT energy = -114.783407091357 766 One electron energy = -236.332643790526 767 Coulomb energy = 95.979654927273 768 Exchange-Corr. energy = -14.491728199306 769 Nuclear repulsion energy = 40.061309971203 770 771 Numeric. integr. density = 17.999999433444 772 773 Total iterative time = 1.3s 774 775 776 Nuclear repulsion energy = 39.884952042064128 777 Bq nuclear interaction energy = 0.17635792913853213 778 Bq nuclear interaction energy = 0.17635792913853213 779------------------------------------------------------------------------ 780 QM/MM Energy 781------------------------------------------------------------------------ 782 quantum energy -114.783407091 (-.301364E+06 kjoule/mol) 783 quantum energy adjusted -114.783407091 (-.301364E+06 kjoule/mol) 784 quantum energy internal -114.771639103 (-.301333E+06 kjoule/mol) 785 Bq-nuclear energy 0.176357929 (0.463028E+03 kjoule/mol) 786 Bq-electron energy -0.188125918 (-.493925E+03 kjoule/mol) 787 classical energy 0.756372040 (0.198585E+04 kjoule/mol) 788 total qmmm energy -114.027035051 (-.299378E+06 kjoule/mol) 789------------------------------------------------------------------------ 790 791 Line search: 792 step= 1.00 grad=-3.4D-03 hess= 9.5D-03 energy= -114.027035 mode=bracket 793 new step= 0.18 predicted energy= -114.033376 794 795 -------- 796 Step 2 797 -------- 798 799 800 Geometry "geometry" -> "geometry" 801 --------------------------------- 802 803 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 804 805 No. Tag Charge X Y Z 806 ---- ---------------- ---------- -------------- -------------- -------------- 807 1 C 6.0000 0.87961458 1.68999419 -0.09346997 808 2 H 1.0000 1.89018832 1.23517728 -0.10516239 809 3 H 1.0000 0.72978711 2.13122063 -1.09432731 810 4 O 8.0000 0.93990032 2.69983834 0.90704656 811 5 H 1.0000 0.02016466 2.99934622 1.04611689 812 6 C -0.0249 -0.17063342 0.55400519 0.12621998 813 814 Atomic Mass 815 ----------- 816 817 C 12.000000 818 H 1.007825 819 O 15.994910 820 821 822 Effective nuclear repulsion energy (a.u.) 34.2832129706 823 824 Nuclear Dipole moment (a.u.) 825 ---------------------------- 826 X Y Z 827 ---------------- ---------------- ---------------- 828 29.1797859272 71.9808368629 12.3569880134 829 830 Total number of active Bq charges 41 831 frozen_density,esp T T 832 disabling frozen_density,esp due to active qm atoms 833 6 834 835 C 0.879615 1.689994 -0.093470 17 836 H 1.890188 1.235177 -0.105162 18 837 H 0.729787 2.131221 -1.094327 19 838 O 0.939900 2.699838 0.907047 20 839 H 0.020165 2.999346 1.046117 21 840 H_L 0.134989 0.884578 0.062290 15 841 842 NWChem DFT Module 843 ----------------- 844 845 846 847 Nuclear repulsion energy = 40.034765880408166 848 Bq nuclear interaction energy = 0.17136415170121597 849 Caching 1-el integrals 850 Nuclear repulsion energy = 40.034765880408166 851 Bq nuclear interaction energy = 0.17136415170121597 852 Nuclear repulsion energy = 40.034765880408166 853 Bq nuclear interaction energy = 0.17136415170121597 854 Time after variat. SCF: 7.9 855 Time prior to 1st pass: 7.9 856 Nuclear repulsion energy = 40.034765880408166 857 Bq nuclear interaction energy = 0.17136415170121597 858 Nuclear repulsion energy = 40.034765880408166 859 Bq nuclear interaction energy = 0.17136415170121597 860 Nuclear repulsion energy = 40.034765880408166 861 Bq nuclear interaction energy = 0.17136415170121597 862 Nuclear repulsion energy = 40.034765880408166 863 Bq nuclear interaction energy = 0.17136415170121597 864 Nuclear repulsion energy = 40.034765880408166 865 Bq nuclear interaction energy = 0.17136415170121597 866 Nuclear repulsion energy = 40.034765880408166 867 Bq nuclear interaction energy = 0.17136415170121597 868 Nuclear repulsion energy = 40.034765880408166 869 Bq nuclear interaction energy = 0.17136415170121597 870 871 872 Total DFT energy = -114.783604234607 873 One electron energy = -236.622379072356 874 Coulomb energy = 96.137962569411 875 Exchange-Corr. energy = -14.505317763771 876 Nuclear repulsion energy = 40.206130032109 877 878 Numeric. integr. density = 18.000001179079 879 880 Total iterative time = 1.3s 881 882 883 Nuclear repulsion energy = 40.034765880408166 884 Bq nuclear interaction energy = 0.17136415170121597 885 886 887 DFT ENERGY GRADIENTS 888 889 atom coordinates gradient 890 x y z x y z 891 1 C 1.662231 3.193626 -0.176633 -0.015833 -0.015450 -0.000520 892 2 H 3.571938 2.334147 -0.198728 0.004819 0.002898 0.003211 893 3 H 1.379098 4.027423 -2.067979 -0.001007 -0.000527 0.005076 894 4 O 1.776154 5.101955 1.714069 0.008057 0.014701 0.000627 895 5 H 0.038106 5.667942 1.976874 -0.002258 -0.002646 -0.003530 896 6 H_L 0.255092 1.671610 0.117711 0.017218 0.019598 -0.013935 897 898 Bq nuclear interaction energy = 0.17136415170121597 899 Calculating forces on classical charges 900 --------------------------------------- 901 Total number of charges 41 902 NWChem Property Module 903 ---------------------- 904 905 906 scftyp:RHF 907 theory:dft 908------------------------------------------------------------------------ 909 QM/MM Energy 910------------------------------------------------------------------------ 911 quantum energy -114.783604235 (-.301364E+06 kjoule/mol) 912 quantum energy adjusted -114.783604235 (-.301364E+06 kjoule/mol) 913 quantum energy internal -114.772349497 (-.301335E+06 kjoule/mol) 914 Bq-nuclear energy 0.171364152 (0.449917E+03 kjoule/mol) 915 Bq-electron energy -0.182618890 (-.479466E+03 kjoule/mol) 916 classical energy 0.750227749 (0.196972E+04 kjoule/mol) 917 total qmmm energy -114.033376485 (-.299395E+06 kjoule/mol) 918------------------------------------------------------------------------ 919 920 921 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 922 ---- ---------------- -------- -------- -------- -------- -------- -------- 923@ 2 -114.03337649 -3.1D-04 0.00997 0.00511 0.01248 0.02975 10.0 924 925 926 Total number of active Bq charges 41 927 frozen_density,esp T T 928 disabling frozen_density,esp due to active qm atoms 929 6 930 931 C 0.910840 1.659313 -0.124825 17 932 H 1.918584 1.213526 -0.126811 18 933 H 0.771325 2.038792 -1.175651 19 934 O 0.965017 2.683450 0.840312 20 935 H 0.048261 2.974303 1.054270 21 936 H_L 0.174552 0.850422 0.054183 15 937 938 NWChem DFT Module 939 ----------------- 940 941 942 943 Nuclear repulsion energy = 40.104941888654842 944 Bq nuclear interaction energy = 0.15687167689742104 945 Caching 1-el integrals 946 Nuclear repulsion energy = 40.104941888654842 947 Bq nuclear interaction energy = 0.15687167689742104 948 Nuclear repulsion energy = 40.104941888654842 949 Bq nuclear interaction energy = 0.15687167689742104 950 Time after variat. SCF: 10.0 951 Time prior to 1st pass: 10.0 952 Nuclear repulsion energy = 40.104941888654842 953 Bq nuclear interaction energy = 0.15687167689742104 954 Nuclear repulsion energy = 40.104941888654842 955 Bq nuclear interaction energy = 0.15687167689742104 956 Nuclear repulsion energy = 40.104941888654842 957 Bq nuclear interaction energy = 0.15687167689742104 958 Nuclear repulsion energy = 40.104941888654842 959 Bq nuclear interaction energy = 0.15687167689742104 960 Nuclear repulsion energy = 40.104941888654842 961 Bq nuclear interaction energy = 0.15687167689742104 962 Nuclear repulsion energy = 40.104941888654842 963 Bq nuclear interaction energy = 0.15687167689742104 964 Nuclear repulsion energy = 40.104941888654842 965 Bq nuclear interaction energy = 0.15687167689742104 966 967 968 Total DFT energy = -114.783535467343 969 One electron energy = -236.752488103038 970 Coulomb energy = 96.209166526307 971 Exchange-Corr. energy = -14.502027456165 972 Nuclear repulsion energy = 40.261813565552 973 974 Numeric. integr. density = 17.999997335215 975 976 Total iterative time = 1.3s 977 978 979 Nuclear repulsion energy = 40.104941888654842 980 Bq nuclear interaction energy = 0.15687167689742104 981 Bq nuclear interaction energy = 0.15687167689742104 982------------------------------------------------------------------------ 983 QM/MM Energy 984------------------------------------------------------------------------ 985 quantum energy -114.783535467 (-.301364E+06 kjoule/mol) 986 quantum energy adjusted -114.783535467 (-.301364E+06 kjoule/mol) 987 quantum energy internal -114.772195838 (-.301334E+06 kjoule/mol) 988 Bq-nuclear energy 0.156871677 (0.411867E+03 kjoule/mol) 989 Bq-electron energy -0.168211306 (-.441639E+03 kjoule/mol) 990 classical energy 0.751934826 (0.197420E+04 kjoule/mol) 991 total qmmm energy -114.031600641 (-.299390E+06 kjoule/mol) 992------------------------------------------------------------------------ 993 994 Line search: 995 step= 1.00 grad=-2.5D-03 hess= 4.3D-03 energy= -114.031601 mode=bracket 996 new step= 0.29 predicted energy= -114.033748 997 998 -------- 999 Step 3 1000 -------- 1001 1002 1003 Geometry "geometry" -> "geometry" 1004 --------------------------------- 1005 1006 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1007 1008 No. Tag Charge X Y Z 1009 ---- ---------------- ---------- -------------- -------------- -------------- 1010 1 C 6.0000 0.88878824 1.68098038 -0.10268180 1011 2 H 1.0000 1.89853068 1.22881625 -0.11152249 1012 3 H 1.0000 0.74199070 2.10406605 -1.11821954 1013 4 O 8.0000 0.94727941 2.69502345 0.88744065 1014 5 H 1.0000 0.02841913 2.99198861 1.04851229 1015 6 C -0.0249 -0.15800470 0.54355139 0.12664151 1016 1017 Atomic Mass 1018 ----------- 1019 1020 C 12.000000 1021 H 1.007825 1022 O 15.994910 1023 1024 1025 Effective nuclear repulsion energy (a.u.) 34.3060844159 1026 1027 Nuclear Dipole moment (a.u.) 1028 ---------------------------- 1029 X Y Z 1030 ---------------- ---------------- ---------------- 1031 29.4491866105 71.7290972164 11.9034809402 1032 1033 Total number of active Bq charges 41 1034 frozen_density,esp T T 1035 disabling frozen_density,esp due to active qm atoms 1036 6 1037 1038 C 0.888788 1.680980 -0.102682 17 1039 H 1.898531 1.228816 -0.111522 18 1040 H 0.741991 2.104066 -1.118220 19 1041 O 0.947279 2.695023 0.887441 20 1042 H 0.028419 2.991989 1.048512 21 1043 H_L 0.146612 0.874543 0.059908 15 1044 1045 NWChem DFT Module 1046 ----------------- 1047 1048 1049 1050 Nuclear repulsion energy = 40.060509003721322 1051 Bq nuclear interaction energy = 0.16718775869667316 1052 Caching 1-el integrals 1053 Nuclear repulsion energy = 40.060509003721322 1054 Bq nuclear interaction energy = 0.16718775869667316 1055 Nuclear repulsion energy = 40.060509003721322 1056 Bq nuclear interaction energy = 0.16718775869667316 1057 Time after variat. SCF: 11.4 1058 Time prior to 1st pass: 11.4 1059 Nuclear repulsion energy = 40.060509003721322 1060 Bq nuclear interaction energy = 0.16718775869667316 1061 Nuclear repulsion energy = 40.060509003721322 1062 Bq nuclear interaction energy = 0.16718775869667316 1063 Nuclear repulsion energy = 40.060509003721322 1064 Bq nuclear interaction energy = 0.16718775869667316 1065 Nuclear repulsion energy = 40.060509003721322 1066 Bq nuclear interaction energy = 0.16718775869667316 1067 Nuclear repulsion energy = 40.060509003721322 1068 Bq nuclear interaction energy = 0.16718775869667316 1069 Nuclear repulsion energy = 40.060509003721322 1070 Bq nuclear interaction energy = 0.16718775869667316 1071 Nuclear repulsion energy = 40.060509003721322 1072 Bq nuclear interaction energy = 0.16718775869667316 1073 1074 1075 Total DFT energy = -114.783779615391 1076 One electron energy = -236.670084022423 1077 Coulomb energy = 96.163343204994 1078 Exchange-Corr. energy = -14.504735560381 1079 Nuclear repulsion energy = 40.227696762418 1080 1081 Numeric. integr. density = 18.000000452628 1082 1083 Total iterative time = 1.3s 1084 1085 1086 Nuclear repulsion energy = 40.060509003721322 1087 Bq nuclear interaction energy = 0.16718775869667316 1088 1089 1090 DFT ENERGY GRADIENTS 1091 1092 atom coordinates gradient 1093 x y z x y z 1094 1 C 1.679566 3.176592 -0.194040 -0.013905 -0.014962 0.003800 1095 2 H 3.587703 2.322126 -0.210747 0.003635 0.003608 0.002844 1096 3 H 1.402159 3.976108 -2.113129 -0.000921 -0.000373 0.001503 1097 4 O 1.790099 5.092856 1.677020 0.008734 0.012053 -0.001234 1098 5 H 0.053704 5.654039 1.981401 -0.003547 -0.001305 -0.002167 1099 6 H_L 0.277057 1.652647 0.113211 0.017207 0.019585 -0.014108 1100 1101 Bq nuclear interaction energy = 0.16718775869667316 1102 Calculating forces on classical charges 1103 --------------------------------------- 1104 Total number of charges 41 1105 NWChem Property Module 1106 ---------------------- 1107 1108 1109 scftyp:RHF 1110 theory:dft 1111------------------------------------------------------------------------ 1112 QM/MM Energy 1113------------------------------------------------------------------------ 1114 quantum energy -114.783779615 (-.301365E+06 kjoule/mol) 1115 quantum energy adjusted -114.783779615 (-.301365E+06 kjoule/mol) 1116 quantum energy internal -114.772484307 (-.301335E+06 kjoule/mol) 1117 Bq-nuclear energy 0.167187759 (0.438951E+03 kjoule/mol) 1118 Bq-electron energy -0.178483067 (-.468607E+03 kjoule/mol) 1119 classical energy 0.750029470 (0.196920E+04 kjoule/mol) 1120 total qmmm energy -114.033750146 (-.299396E+06 kjoule/mol) 1121------------------------------------------------------------------------ 1122 1123 1124 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1125 ---- ---------------- -------- -------- -------- -------- -------- -------- 1126@ 3 -114.03375015 -3.7D-04 0.01291 0.00487 0.02322 0.05131 13.6 1127 1128 1129 Restricting large step in mode 1 eval= 1.1D-02 step=-3.5D-01 new=-3.0D-01 1130 Total number of active Bq charges 41 1131 frozen_density,esp T T 1132 disabling frozen_density,esp due to active qm atoms 1133 6 1134 1135 C 0.921038 1.649227 -0.134511 17 1136 H 1.903807 1.170381 -0.138259 18 1137 H 0.789983 2.047374 -1.182684 19 1138 O 0.988863 2.688700 0.807977 20 1139 H 0.090612 3.007458 1.060298 21 1140 H_L 0.144380 0.878032 0.047016 15 1141 1142 NWChem DFT Module 1143 ----------------- 1144 1145 1146 1147 Nuclear repulsion energy = 40.157001337834529 1148 Bq nuclear interaction energy = 0.15034667990115902 1149 Caching 1-el integrals 1150 Nuclear repulsion energy = 40.157001337834529 1151 Bq nuclear interaction energy = 0.15034667990115902 1152 Nuclear repulsion energy = 40.157001337834529 1153 Bq nuclear interaction energy = 0.15034667990115902 1154 Time after variat. SCF: 13.6 1155 Time prior to 1st pass: 13.6 1156 Nuclear repulsion energy = 40.157001337834529 1157 Bq nuclear interaction energy = 0.15034667990115902 1158 Nuclear repulsion energy = 40.157001337834529 1159 Bq nuclear interaction energy = 0.15034667990115902 1160 Nuclear repulsion energy = 40.157001337834529 1161 Bq nuclear interaction energy = 0.15034667990115902 1162 Nuclear repulsion energy = 40.157001337834529 1163 Bq nuclear interaction energy = 0.15034667990115902 1164 Nuclear repulsion energy = 40.157001337834529 1165 Bq nuclear interaction energy = 0.15034667990115902 1166 Nuclear repulsion energy = 40.157001337834529 1167 Bq nuclear interaction energy = 0.15034667990115902 1168 Nuclear repulsion energy = 40.157001337834529 1169 Bq nuclear interaction energy = 0.15034667990115902 1170 1171 1172 Total DFT energy = -114.783044973611 1173 One electron energy = -236.860060475558 1174 Coulomb energy = 96.275046496936 1175 Exchange-Corr. energy = -14.505379012725 1176 Nuclear repulsion energy = 40.307348017736 1177 1178 Numeric. integr. density = 17.999999642943 1179 1180 Total iterative time = 1.3s 1181 1182 1183 Nuclear repulsion energy = 40.157001337834529 1184 Bq nuclear interaction energy = 0.15034667990115902 1185 Bq nuclear interaction energy = 0.15034667990115902 1186------------------------------------------------------------------------ 1187 QM/MM Energy 1188------------------------------------------------------------------------ 1189 quantum energy -114.783044974 (-.301363E+06 kjoule/mol) 1190 quantum energy adjusted -114.783044974 (-.301363E+06 kjoule/mol) 1191 quantum energy internal -114.771738000 (-.301333E+06 kjoule/mol) 1192 Bq-nuclear energy 0.150346680 (0.394735E+03 kjoule/mol) 1193 Bq-electron energy -0.161653654 (-.424422E+03 kjoule/mol) 1194 classical energy 0.749628489 (0.196815E+04 kjoule/mol) 1195 total qmmm energy -114.033416484 (-.299395E+06 kjoule/mol) 1196------------------------------------------------------------------------ 1197 1198 Line search: 1199 step= 1.00 grad=-2.3D-03 hess= 2.6D-03 energy= -114.033416 mode=bracket 1200 new step= 0.44 predicted energy= -114.034250 1201 1202 -------- 1203 Step 4 1204 -------- 1205 1206 1207 Geometry "geometry" -> "geometry" 1208 --------------------------------- 1209 1210 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1211 1212 No. Tag Charge X Y Z 1213 ---- ---------------- ---------- -------------- -------------- -------------- 1214 1 C 6.0000 0.90286433 1.66712115 -0.11657436 1215 2 H 1.0000 1.90083345 1.20331107 -0.12319223 1216 3 H 1.0000 0.76293796 2.07932181 -1.14635644 1217 4 O 8.0000 0.96542937 2.69226367 0.85275726 1218 5 H 1.0000 0.05556422 2.99874033 1.05365638 1219 6 C -0.0249 -0.16515613 0.55138734 0.12440673 1220 1221 Atomic Mass 1222 ----------- 1223 1224 C 12.000000 1225 H 1.007825 1226 O 15.994910 1227 1228 1229 Effective nuclear repulsion energy (a.u.) 34.3535114460 1230 1231 Nuclear Dipole moment (a.u.) 1232 ---------------------------- 1233 X Y Z 1234 ---------------- ---------------- ---------------- 1235 29.9787434249 71.4476670687 11.1562277532 1236 1237 Total number of active Bq charges 41 1238 frozen_density,esp T T 1239 disabling frozen_density,esp due to active qm atoms 1240 6 1241 1242 C 0.902864 1.667121 -0.116574 17 1243 H 1.900833 1.203311 -0.123192 18 1244 H 0.762938 2.079322 -1.146356 19 1245 O 0.965429 2.692264 0.852757 20 1246 H 0.055564 2.998740 1.053656 21 1247 H_L 0.145638 0.876066 0.054281 15 1248 1249 NWChem DFT Module 1250 ----------------- 1251 1252 1253 1254 Nuclear repulsion energy = 40.112641189586469 1255 Bq nuclear interaction energy = 0.15999952730682693 1256 Caching 1-el integrals 1257 Nuclear repulsion energy = 40.112641189586469 1258 Bq nuclear interaction energy = 0.15999952730682693 1259 Nuclear repulsion energy = 40.112641189586469 1260 Bq nuclear interaction energy = 0.15999952730682693 1261 Time after variat. SCF: 14.9 1262 Time prior to 1st pass: 14.9 1263 Nuclear repulsion energy = 40.112641189586469 1264 Bq nuclear interaction energy = 0.15999952730682693 1265 Nuclear repulsion energy = 40.112641189586469 1266 Bq nuclear interaction energy = 0.15999952730682693 1267 Nuclear repulsion energy = 40.112641189586469 1268 Bq nuclear interaction energy = 0.15999952730682693 1269 Nuclear repulsion energy = 40.112641189586469 1270 Bq nuclear interaction energy = 0.15999952730682693 1271 Nuclear repulsion energy = 40.112641189586469 1272 Bq nuclear interaction energy = 0.15999952730682693 1273 Nuclear repulsion energy = 40.112641189586469 1274 Bq nuclear interaction energy = 0.15999952730682693 1275 1276 1277 Total DFT energy = -114.783740833763 1278 One electron energy = -236.772182118485 1279 Coulomb energy = 96.221569999671 1280 Exchange-Corr. energy = -14.505769431842 1281 Nuclear repulsion energy = 40.272640716893 1282 1283 Numeric. integr. density = 17.999998884812 1284 1285 Total iterative time = 1.1s 1286 1287 1288 Nuclear repulsion energy = 40.112641189586469 1289 Bq nuclear interaction energy = 0.15999952730682693 1290 1291 1292 DFT ENERGY GRADIENTS 1293 1294 atom coordinates gradient 1295 x y z x y z 1296 1 C 1.706166 3.150402 -0.220294 -0.006612 -0.017173 0.010187 1297 2 H 3.592054 2.273928 -0.232800 0.000186 0.004935 0.001800 1298 3 H 1.441744 3.929348 -2.166300 -0.001124 0.001390 -0.002454 1299 4 O 1.824397 5.087641 1.611478 0.006902 0.008276 -0.006053 1300 5 H 0.105001 5.666798 1.991122 -0.004587 0.001431 0.000803 1301 6 H_L 0.275216 1.655524 0.102577 0.017046 0.019449 -0.013798 1302 1303 Bq nuclear interaction energy = 0.15999952730682693 1304 Calculating forces on classical charges 1305 --------------------------------------- 1306 Total number of charges 41 1307 NWChem Property Module 1308 ---------------------- 1309 1310 1311 scftyp:RHF 1312 theory:dft 1313------------------------------------------------------------------------ 1314 QM/MM Energy 1315------------------------------------------------------------------------ 1316 quantum energy -114.783740834 (-.301365E+06 kjoule/mol) 1317 quantum energy adjusted -114.783740834 (-.301365E+06 kjoule/mol) 1318 quantum energy internal -114.772415993 (-.301335E+06 kjoule/mol) 1319 Bq-nuclear energy 0.159999527 (0.420079E+03 kjoule/mol) 1320 Bq-electron energy -0.171324368 (-.449812E+03 kjoule/mol) 1321 classical energy 0.749494905 (0.196780E+04 kjoule/mol) 1322 total qmmm energy -114.034245929 (-.299397E+06 kjoule/mol) 1323------------------------------------------------------------------------ 1324 1325 1326 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1327 ---- ---------------- -------- -------- -------- -------- -------- -------- 1328@ 4 -114.03424593 -5.0D-04 0.00674 0.00379 0.03358 0.06554 16.9 1329 1330 1331 Total number of active Bq charges 41 1332 frozen_density,esp T T 1333 disabling frozen_density,esp due to active qm atoms 1334 6 1335 1336 C 0.928047 1.645314 -0.120571 17 1337 H 1.912800 1.160625 -0.143045 18 1338 H 0.786581 2.084031 -1.134339 19 1339 O 1.008629 2.641184 0.881315 20 1340 H 0.111805 2.998852 1.064288 21 1341 H_L 0.155936 0.868796 0.054153 15 1342 1343 NWChem DFT Module 1344 ----------------- 1345 1346 1347 1348 Nuclear repulsion energy = 40.083933435329548 1349 Bq nuclear interaction energy = 0.16272239947269215 1350 Caching 1-el integrals 1351 Nuclear repulsion energy = 40.083933435329548 1352 Bq nuclear interaction energy = 0.16272239947269215 1353 Nuclear repulsion energy = 40.083933435329548 1354 Bq nuclear interaction energy = 0.16272239947269215 1355 Time after variat. SCF: 16.9 1356 Time prior to 1st pass: 16.9 1357 Nuclear repulsion energy = 40.083933435329548 1358 Bq nuclear interaction energy = 0.16272239947269215 1359 Nuclear repulsion energy = 40.083933435329548 1360 Bq nuclear interaction energy = 0.16272239947269215 1361 Nuclear repulsion energy = 40.083933435329548 1362 Bq nuclear interaction energy = 0.16272239947269215 1363 Nuclear repulsion energy = 40.083933435329548 1364 Bq nuclear interaction energy = 0.16272239947269215 1365 Nuclear repulsion energy = 40.083933435329548 1366 Bq nuclear interaction energy = 0.16272239947269215 1367 Nuclear repulsion energy = 40.083933435329548 1368 Bq nuclear interaction energy = 0.16272239947269215 1369 Nuclear repulsion energy = 40.083933435329548 1370 Bq nuclear interaction energy = 0.16272239947269215 1371 1372 1373 Total DFT energy = -114.784910971780 1374 One electron energy = -236.731560518616 1375 Coulomb energy = 96.206251694736 1376 Exchange-Corr. energy = -14.506257982701 1377 Nuclear repulsion energy = 40.246655834802 1378 1379 Numeric. integr. density = 18.000003065031 1380 1381 Total iterative time = 1.3s 1382 1383 1384 Nuclear repulsion energy = 40.083933435329548 1385 Bq nuclear interaction energy = 0.16272239947269215 1386 Bq nuclear interaction energy = 0.16272239947269215 1387------------------------------------------------------------------------ 1388 QM/MM Energy 1389------------------------------------------------------------------------ 1390 quantum energy -114.784910972 (-.301368E+06 kjoule/mol) 1391 quantum energy adjusted -114.784910972 (-.301368E+06 kjoule/mol) 1392 quantum energy internal -114.772610907 (-.301335E+06 kjoule/mol) 1393 Bq-nuclear energy 0.162722399 (0.427228E+03 kjoule/mol) 1394 Bq-electron energy -0.175022464 (-.459521E+03 kjoule/mol) 1395 classical energy 0.749770669 (0.196852E+04 kjoule/mol) 1396 total qmmm energy -114.035140302 (-.299399E+06 kjoule/mol) 1397------------------------------------------------------------------------ 1398 1399 Line search: 1400 step= 1.00 grad=-1.2D-03 hess= 2.7D-04 energy= -114.035140 mode=downhill 1401 new step= 2.15 predicted energy= -114.035497 1402 1403 -------- 1404 Step 5 1405 -------- 1406 1407 1408 Geometry "geometry" -> "geometry" 1409 --------------------------------- 1410 1411 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1412 1413 No. Tag Charge X Y Z 1414 ---- ---------------- ---------- -------------- -------------- -------------- 1415 1 C 6.0000 0.95690964 1.62031988 -0.12515075 1416 2 H 1.0000 1.92651537 1.11170069 -0.16579949 1417 3 H 1.0000 0.81368072 2.08942775 -1.12056581 1418 4 O 8.0000 1.05814269 2.58263755 0.91404605 1419 5 H 1.0000 0.17626540 2.99897990 1.07647356 1420 6 C -0.0249 -0.15616498 0.54859099 0.12753902 1421 1422 Atomic Mass 1423 ----------- 1424 1425 C 12.000000 1426 H 1.007825 1427 O 15.994910 1428 1429 1430 Effective nuclear repulsion energy (a.u.) 34.2202330849 1431 1432 Nuclear Dipole moment (a.u.) 1433 ---------------------------- 1434 X Y Z 1435 ---------------- ---------------- ---------------- 1436 32.3652413669 69.1062743161 11.9967298010 1437 1438 Total number of active Bq charges 41 1439 frozen_density,esp T T 1440 disabling frozen_density,esp due to active qm atoms 1441 6 1442 1443 C 0.956910 1.620320 -0.125151 17 1444 H 1.926515 1.111701 -0.165799 18 1445 H 0.813681 2.089428 -1.120566 19 1446 O 1.058143 2.582638 0.914046 20 1447 H 0.176265 2.998980 1.076474 21 1448 H_L 0.167740 0.860464 0.054006 15 1449 1450 NWChem DFT Module 1451 ----------------- 1452 1453 1454 1455 Nuclear repulsion energy = 39.996022575926510 1456 Bq nuclear interaction energy = 0.16654497387777872 1457 Caching 1-el integrals 1458 Nuclear repulsion energy = 39.996022575926510 1459 Bq nuclear interaction energy = 0.16654497387777872 1460 Nuclear repulsion energy = 39.996022575926510 1461 Bq nuclear interaction energy = 0.16654497387777872 1462 Time after variat. SCF: 18.3 1463 Time prior to 1st pass: 18.3 1464 Nuclear repulsion energy = 39.996022575926510 1465 Bq nuclear interaction energy = 0.16654497387777872 1466 Nuclear repulsion energy = 39.996022575926510 1467 Bq nuclear interaction energy = 0.16654497387777872 1468 Nuclear repulsion energy = 39.996022575926510 1469 Bq nuclear interaction energy = 0.16654497387777872 1470 Nuclear repulsion energy = 39.996022575926510 1471 Bq nuclear interaction energy = 0.16654497387777872 1472 Nuclear repulsion energy = 39.996022575926510 1473 Bq nuclear interaction energy = 0.16654497387777872 1474 Nuclear repulsion energy = 39.996022575926510 1475 Bq nuclear interaction energy = 0.16654497387777872 1476 1477 1478 Total DFT energy = -114.785960121626 1479 One electron energy = -236.582234986193 1480 Coulomb energy = 96.137187529665 1481 Exchange-Corr. energy = -14.503480214903 1482 Nuclear repulsion energy = 40.162567549804 1483 1484 Numeric. integr. density = 18.000002458502 1485 1486 Total iterative time = 1.1s 1487 1488 1489 Nuclear repulsion energy = 39.996022575926510 1490 Bq nuclear interaction energy = 0.16654497387777872 1491 1492 1493 DFT ENERGY GRADIENTS 1494 1495 atom coordinates gradient 1496 x y z x y z 1497 1 C 1.808297 3.061961 -0.236501 0.000965 -0.017859 -0.002906 1498 2 H 3.640586 2.100810 -0.313316 -0.002699 0.004826 0.001347 1499 3 H 1.537634 3.948446 -2.117562 -0.000530 -0.000081 0.001133 1500 4 O 1.999600 4.880477 1.727297 0.007300 0.005318 -0.003271 1501 5 H 0.333093 5.667250 2.034240 -0.009694 0.006500 0.003702 1502 6 H_L 0.316982 1.626041 0.102057 0.017007 0.019369 -0.009275 1503 1504 Bq nuclear interaction energy = 0.16654497387777872 1505 Calculating forces on classical charges 1506 --------------------------------------- 1507 Total number of charges 41 1508 NWChem Property Module 1509 ---------------------- 1510 1511 1512 scftyp:RHF 1513 theory:dft 1514------------------------------------------------------------------------ 1515 QM/MM Energy 1516------------------------------------------------------------------------ 1517 quantum energy -114.785960122 (-.301371E+06 kjoule/mol) 1518 quantum energy adjusted -114.785960122 (-.301371E+06 kjoule/mol) 1519 quantum energy internal -114.772508297 (-.301335E+06 kjoule/mol) 1520 Bq-nuclear energy 0.166544974 (0.437264E+03 kjoule/mol) 1521 Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) 1522 classical energy 0.750472707 (0.197037E+04 kjoule/mol) 1523 total qmmm energy -114.035487414 (-.299400E+06 kjoule/mol) 1524------------------------------------------------------------------------ 1525 1526 1527 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1528 ---- ---------------- -------- -------- -------- -------- -------- -------- 1529@ 5 -114.03548741 -1.2D-03 0.01605 0.00625 0.10815 0.22809 20.2 1530 1531 1532 1533 --------------------------------------------------------------- 1534 Failed to converge in maximum number of steps or available time 1535 --------------------------------------------------------------- 1536 1537 1538 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1539 ---- ---------------- -------- -------- -------- -------- -------- -------- 1540@ 5 -114.03548741 -1.2D-03 0.01605 0.00625 0.10815 0.22809 20.2 1541 1542 1543 1544 1545 Geometry "geometry" -> "geometry" 1546 --------------------------------- 1547 1548 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1549 1550 No. Tag Charge X Y Z 1551 ---- ---------------- ---------- -------------- -------------- -------------- 1552 1 C 6.0000 0.95690964 1.62031988 -0.12515075 1553 2 H 1.0000 1.92651537 1.11170069 -0.16579949 1554 3 H 1.0000 0.81368072 2.08942775 -1.12056581 1555 4 O 8.0000 1.05814269 2.58263755 0.91404605 1556 5 H 1.0000 0.17626540 2.99897990 1.07647356 1557 6 C -0.0249 -0.15616498 0.54859099 0.12753902 1558 1559 Atomic Mass 1560 ----------- 1561 1562 C 12.000000 1563 H 1.007825 1564 O 15.994910 1565 1566 1567 Effective nuclear repulsion energy (a.u.) 34.2202330849 1568 1569 Nuclear Dipole moment (a.u.) 1570 ---------------------------- 1571 X Y Z 1572 ---------------- ---------------- ---------------- 1573 32.3652413669 69.1062743161 11.9967298010 1574 1575 ============================================================================== 1576 internuclear distances 1577 ------------------------------------------------------------------------------ 1578 center one | center two | atomic units | angstroms 1579 ------------------------------------------------------------------------------ 1580 2 H | 1 C | 2.07051 | 1.09566 1581 3 H | 1 C | 2.09702 | 1.10970 1582 4 O | 1 C | 2.68330 | 1.41994 1583 5 H | 4 O | 1.86828 | 0.98865 1584 6 C | 1 C | 2.95873 | 1.56569 1585 ------------------------------------------------------------------------------ 1586 number of included internuclear distances: 5 1587 ============================================================================== 1588 1589 1590 1591 ============================================================================== 1592 internuclear angles 1593 ------------------------------------------------------------------------------ 1594 center 1 | center 2 | center 3 | degrees 1595 ------------------------------------------------------------------------------ 1596 2 H | 1 C | 3 H | 106.09 1597 2 H | 1 C | 4 O | 106.18 1598 2 H | 1 C | 6 C | 108.50 1599 3 H | 1 C | 4 O | 112.28 1600 3 H | 1 C | 6 C | 110.02 1601 4 O | 1 C | 6 C | 113.36 1602 1 C | 4 O | 5 H | 110.00 1603 ------------------------------------------------------------------------------ 1604 number of included internuclear angles: 7 1605 ============================================================================== 1606 1607 1608 1609@ 1610@ Optimizing mm_solute region with lbfgs 1611@ and esp fitted charges for the qm region 1612@ 1613RUNNING THE L-BFGS-B CODE 1614 1615 * * * 1616 1617Machine precision = 1.110D-16 1618 N = 84 M = 5 1619 This problem is unconstrained. 1620 1621At X0 0 variables are exactly at the bounds 1622 Total number of active Bq charges 28 1623 frozen_density,esp T T 1624 6 1625 1626 C 0.956910 1.620320 -0.125151 17 1627 H 1.926515 1.111701 -0.165799 18 1628 H 0.813681 2.089428 -1.120566 19 1629 O 1.058143 2.582638 0.914046 20 1630 H 0.176265 2.998980 1.076474 21 1631 H_L 0.167740 0.860464 0.054006 15 1632 redoing esp charges 1633 1634 1635 NWChem Electrostatic Potential Fit Module 1636 ----------------------------------------- 1637 1638 1639 Atom parameters 1640 1641 Number of atoms is 6 1642 Number of basis functions is 38 1643 1644 1645 Grid parameters 1646 1647 Maximum number of grid points is 1779 1648 Number of grid points is 1778 1649 Grid range 0.300000 nm 1650 Grid spacing 0.050000 nm 1651 Probe radius 0.070000 nm 1652 Atom radius factor 1.000000 1653 1654 Atomic radii 1655 1656 1 0.100000 1657 6 0.147000 1658 8 0.136000 1659 FASTESP F 1660 using M.O. file = ./asa.movecs 1661 1662 1663 Atom Coordinates Charge 1664 1665 ESP 1666 1667 1668 1 C 0.095691 0.162032 -0.012515 0.155089 1669 2 H 0.192652 0.111170 -0.016580 0.077039 1670 3 H 0.081368 0.208943 -0.112057 0.029973 1671 4 O 0.105814 0.258264 0.091405 -0.614458 1672 5 H 0.017627 0.299898 0.107647 0.393994 1673 6 H_ 0.016774 0.086046 0.005401 -0.041638 1674 ------------ 1675 -0.000000 1676 1677 Dipole moment 0.640846 1678 1679 Quadrupole moment Qxx -0.470809 1680 Qyy 0.109536 1681 Qzz 0.361273 1682 1683 RMS deviation kJ/mol 0.265391 1684 1685 RRMS % 24.258236 1686 1.8082970159232554 3.0619605906672587 -0.23650061905337386 0.15508906481409390 1687 3.6405861551836169 2.1008096799652809 -0.31331559673035370 7.7038866203518408E-002 1688 1.5376336000263158 3.9484459203656224 -2.1175623369467598 2.9972924101468901E-002 1689 1.9995997487188111 4.8804773011317257 1.7272965777699210 -0.61445761408953947 1690 0.33309331197423930 5.6672502602528452 2.0342400706771100 0.39399435828820195 1691 0.31698214123432966 1.6260413649767731 0.10205710909194796 -4.1637599317743801E-002 1692 using old esp charges 1693 using old esp charges 1694------------------------------------------------------------------------ 1695 QM/MM Energy 1696------------------------------------------------------------------------ 1697 quantum energy -0.005843443 (-.153420E+02 kjoule/mol) 1698 quantum energy adjusted -0.005843443 (-.153420E+02 kjoule/mol) 1699 quantum energy internal 0.174153356 (0.457240E+03 kjoule/mol) 1700 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 1701 Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) 1702 classical energy 0.750472707 (0.197037E+04 kjoule/mol) 1703 total qmmm energy 0.744629265 (0.195502E+04 kjoule/mol) 1704------------------------------------------------------------------------ 1705 1706 1707At iterate 0 f= 7.44629D-01 |proj g|= 9.53267D-02 1708 Total number of active Bq charges 28 1709 frozen_density,esp T T 1710 6 1711 1712 C 0.956910 1.620320 -0.125151 17 1713 H 1.926515 1.111701 -0.165799 18 1714 H 0.813681 2.089428 -1.120566 19 1715 O 1.058143 2.582638 0.914046 20 1716 H 0.176265 2.998980 1.076474 21 1717 H_L 0.167740 0.860464 0.054006 15 1718 using old esp charges 1719 using old esp charges 1720------------------------------------------------------------------------ 1721 QM/MM Energy 1722------------------------------------------------------------------------ 1723 quantum energy -0.007170293 (-.188256E+02 kjoule/mol) 1724 quantum energy adjusted -0.007170293 (-.188256E+02 kjoule/mol) 1725 quantum energy internal 0.172826506 (0.453756E+03 kjoule/mol) 1726 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 1727 Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) 1728 classical energy 0.986808656 (0.259087E+04 kjoule/mol) 1729 total qmmm energy 0.979638363 (0.257204E+04 kjoule/mol) 1730------------------------------------------------------------------------ 1731 1732 Total number of active Bq charges 28 1733 frozen_density,esp T T 1734 6 1735 1736 C 0.956910 1.620320 -0.125151 17 1737 H 1.926515 1.111701 -0.165799 18 1738 H 0.813681 2.089428 -1.120566 19 1739 O 1.058143 2.582638 0.914046 20 1740 H 0.176265 2.998980 1.076474 21 1741 H_L 0.167740 0.860464 0.054006 15 1742 using old esp charges 1743 using old esp charges 1744------------------------------------------------------------------------ 1745 QM/MM Energy 1746------------------------------------------------------------------------ 1747 quantum energy -0.006118135 (-.160632E+02 kjoule/mol) 1748 quantum energy adjusted -0.006118135 (-.160632E+02 kjoule/mol) 1749 quantum energy internal 0.173878664 (0.456518E+03 kjoule/mol) 1750 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 1751 Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) 1752 classical energy 0.732456841 (0.192307E+04 kjoule/mol) 1753 total qmmm energy 0.726338706 (0.190700E+04 kjoule/mol) 1754------------------------------------------------------------------------ 1755 1756 1757At iterate 1 f= 7.26339D-01 |proj g|= 7.12504D-02 1758 1759@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1760@ ---- ---------------- -------- -------- -------- -------- -------- -------- 1761@ 1 0.72633871 7.3D-01 0.07125 0.01112 0.02295 0.11431 20.4 1762 1763 1764 Total number of active Bq charges 28 1765 frozen_density,esp T T 1766 6 1767 1768 C 0.956910 1.620320 -0.125151 17 1769 H 1.926515 1.111701 -0.165799 18 1770 H 0.813681 2.089428 -1.120566 19 1771 O 1.058143 2.582638 0.914046 20 1772 H 0.176265 2.998980 1.076474 21 1773 H_L 0.167740 0.860464 0.054006 15 1774 using old esp charges 1775 using old esp charges 1776------------------------------------------------------------------------ 1777 QM/MM Energy 1778------------------------------------------------------------------------ 1779 quantum energy -0.006117935 (-.160626E+02 kjoule/mol) 1780 quantum energy adjusted -0.006117935 (-.160626E+02 kjoule/mol) 1781 quantum energy internal 0.173878864 (0.456519E+03 kjoule/mol) 1782 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 1783 Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) 1784 classical energy 0.725389764 (0.190451E+04 kjoule/mol) 1785 total qmmm energy 0.719271830 (0.188845E+04 kjoule/mol) 1786------------------------------------------------------------------------ 1787 1788 1789At iterate 2 f= 7.19272D-01 |proj g|= 3.00192D-02 1790 1791 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1792 ---- ---------------- -------- -------- -------- -------- -------- -------- 1793@ 2 0.71927183 -7.1D-03 0.03002 0.00706 0.01140 0.06136 20.4 1794 1795 1796 Total number of active Bq charges 28 1797 frozen_density,esp T T 1798 6 1799 1800 C 0.956910 1.620320 -0.125151 17 1801 H 1.926515 1.111701 -0.165799 18 1802 H 0.813681 2.089428 -1.120566 19 1803 O 1.058143 2.582638 0.914046 20 1804 H 0.176265 2.998980 1.076474 21 1805 H_L 0.167740 0.860464 0.054006 15 1806 using old esp charges 1807 using old esp charges 1808------------------------------------------------------------------------ 1809 QM/MM Energy 1810------------------------------------------------------------------------ 1811 quantum energy -0.006080785 (-.159651E+02 kjoule/mol) 1812 quantum energy adjusted -0.006080785 (-.159651E+02 kjoule/mol) 1813 quantum energy internal 0.173916014 (0.456616E+03 kjoule/mol) 1814 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 1815 Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) 1816 classical energy 0.717697316 (0.188431E+04 kjoule/mol) 1817 total qmmm energy 0.711616531 (0.186835E+04 kjoule/mol) 1818------------------------------------------------------------------------ 1819 1820 1821At iterate 3 f= 7.11617D-01 |proj g|= 1.31681D-02 1822 1823 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1824 ---- ---------------- -------- -------- -------- -------- -------- -------- 1825@ 3 0.71161653 -7.7D-03 0.01317 0.00424 0.02429 0.11166 20.5 1826 1827 1828 Total number of active Bq charges 28 1829 frozen_density,esp T T 1830 6 1831 1832 C 0.956910 1.620320 -0.125151 17 1833 H 1.926515 1.111701 -0.165799 18 1834 H 0.813681 2.089428 -1.120566 19 1835 O 1.058143 2.582638 0.914046 20 1836 H 0.176265 2.998980 1.076474 21 1837 H_L 0.167740 0.860464 0.054006 15 1838 using old esp charges 1839 using old esp charges 1840------------------------------------------------------------------------ 1841 QM/MM Energy 1842------------------------------------------------------------------------ 1843 quantum energy -0.006150741 (-.161488E+02 kjoule/mol) 1844 quantum energy adjusted -0.006150741 (-.161488E+02 kjoule/mol) 1845 quantum energy internal 0.173846058 (0.456433E+03 kjoule/mol) 1846 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 1847 Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) 1848 classical energy 0.714866047 (0.187688E+04 kjoule/mol) 1849 total qmmm energy 0.708715306 (0.186073E+04 kjoule/mol) 1850------------------------------------------------------------------------ 1851 1852 1853At iterate 4 f= 7.08715D-01 |proj g|= 2.85385D-02 1854 1855 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1856 ---- ---------------- -------- -------- -------- -------- -------- -------- 1857@ 4 0.70871531 -2.9D-03 0.02854 0.00609 0.01802 0.05744 20.5 1858 1859 1860 Total number of active Bq charges 28 1861 frozen_density,esp T T 1862 6 1863 1864 C 0.956910 1.620320 -0.125151 17 1865 H 1.926515 1.111701 -0.165799 18 1866 H 0.813681 2.089428 -1.120566 19 1867 O 1.058143 2.582638 0.914046 20 1868 H 0.176265 2.998980 1.076474 21 1869 H_L 0.167740 0.860464 0.054006 15 1870 using old esp charges 1871 using old esp charges 1872------------------------------------------------------------------------ 1873 QM/MM Energy 1874------------------------------------------------------------------------ 1875 quantum energy -0.006222750 (-.163378E+02 kjoule/mol) 1876 quantum energy adjusted -0.006222750 (-.163378E+02 kjoule/mol) 1877 quantum energy internal 0.173774049 (0.456244E+03 kjoule/mol) 1878 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 1879 Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) 1880 classical energy 0.711688861 (0.186854E+04 kjoule/mol) 1881 total qmmm energy 0.705466111 (0.185220E+04 kjoule/mol) 1882------------------------------------------------------------------------ 1883 1884 1885At iterate 5 f= 7.05466D-01 |proj g|= 1.42927D-02 1886 1887 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1888 ---- ---------------- -------- -------- -------- -------- -------- -------- 1889@ 5 0.70546611 -3.2D-03 0.01429 0.00416 0.02015 0.05981 20.5 1890 1891 1892@ 1893@ Optimizing solvent region with sd 1894@ and esp fitted charges for the qm region 1895@ 1896 1897@ Step Energy Delta E SGrms WGrms Xmax 1898@ ---- ---------------- -------- -------- -------- -------- 1899 Total number of active Bq charges 12 1900 frozen_density,esp T T 1901 6 1902 1903 C 0.956910 1.620320 -0.125151 17 1904 H 1.926515 1.111701 -0.165799 18 1905 H 0.813681 2.089428 -1.120566 19 1906 O 1.058143 2.582638 0.914046 20 1907 H 0.176265 2.998980 1.076474 21 1908 H_L 0.167740 0.860464 0.054006 15 1909 using old esp charges 1910 using old esp charges 1911------------------------------------------------------------------------ 1912 QM/MM Energy 1913------------------------------------------------------------------------ 1914 quantum energy 0.003413402 (0.896189E+01 kjoule/mol) 1915 quantum energy adjusted 0.003413402 (0.896189E+01 kjoule/mol) 1916 quantum energy internal 0.183410201 (0.481543E+03 kjoule/mol) 1917 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 1918 Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) 1919 classical energy 0.710931539 (0.186655E+04 kjoule/mol) 1920 total qmmm energy 0.714344941 (0.187551E+04 kjoule/mol) 1921------------------------------------------------------------------------ 1922 1923 Total number of active Bq charges 12 1924 frozen_density,esp T T 1925 6 1926 1927 C 0.956910 1.620320 -0.125151 17 1928 H 1.926515 1.111701 -0.165799 18 1929 H 0.813681 2.089428 -1.120566 19 1930 O 1.058143 2.582638 0.914046 20 1931 H 0.176265 2.998980 1.076474 21 1932 H_L 0.167740 0.860464 0.054006 15 1933 using old esp charges 1934 using old esp charges 1935------------------------------------------------------------------------ 1936 QM/MM Energy 1937------------------------------------------------------------------------ 1938 quantum energy 0.003461685 (0.908865E+01 kjoule/mol) 1939 quantum energy adjusted 0.003461685 (0.908865E+01 kjoule/mol) 1940 quantum energy internal 0.183458484 (0.481670E+03 kjoule/mol) 1941 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 1942 Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) 1943 classical energy 0.709234466 (0.186210E+04 kjoule/mol) 1944 total qmmm energy 0.712696152 (0.187118E+04 kjoule/mol) 1945------------------------------------------------------------------------ 1946 1947@ 1 0.71269615 -1.6D-03 0.00000 0.01835 0.05591 1948 Total number of active Bq charges 12 1949 frozen_density,esp T T 1950 6 1951 1952 C 0.956910 1.620320 -0.125151 17 1953 H 1.926515 1.111701 -0.165799 18 1954 H 0.813681 2.089428 -1.120566 19 1955 O 1.058143 2.582638 0.914046 20 1956 H 0.176265 2.998980 1.076474 21 1957 H_L 0.167740 0.860464 0.054006 15 1958 using old esp charges 1959 using old esp charges 1960------------------------------------------------------------------------ 1961 QM/MM Energy 1962------------------------------------------------------------------------ 1963 quantum energy 0.003505155 (0.920278E+01 kjoule/mol) 1964 quantum energy adjusted 0.003505155 (0.920278E+01 kjoule/mol) 1965 quantum energy internal 0.183501954 (0.481784E+03 kjoule/mol) 1966 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 1967 Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) 1968 classical energy 0.707565781 (0.185771E+04 kjoule/mol) 1969 total qmmm energy 0.711070936 (0.186692E+04 kjoule/mol) 1970------------------------------------------------------------------------ 1971 1972@ 2 0.71107094 -1.6D-03 0.00000 0.01840 0.06357 1973 Total number of active Bq charges 12 1974 frozen_density,esp T T 1975 6 1976 1977 C 0.956910 1.620320 -0.125151 17 1978 H 1.926515 1.111701 -0.165799 18 1979 H 0.813681 2.089428 -1.120566 19 1980 O 1.058143 2.582638 0.914046 20 1981 H 0.176265 2.998980 1.076474 21 1982 H_L 0.167740 0.860464 0.054006 15 1983 using old esp charges 1984 using old esp charges 1985------------------------------------------------------------------------ 1986 QM/MM Energy 1987------------------------------------------------------------------------ 1988 quantum energy 0.003539688 (0.929345E+01 kjoule/mol) 1989 quantum energy adjusted 0.003539688 (0.929345E+01 kjoule/mol) 1990 quantum energy internal 0.183536487 (0.481875E+03 kjoule/mol) 1991 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 1992 Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) 1993 classical energy 0.705972252 (0.185353E+04 kjoule/mol) 1994 total qmmm energy 0.709511940 (0.186282E+04 kjoule/mol) 1995------------------------------------------------------------------------ 1996 1997@ 3 0.70951194 -1.6D-03 0.00000 0.01845 0.07149 1998 Total number of active Bq charges 12 1999 frozen_density,esp T T 2000 6 2001 2002 C 0.956910 1.620320 -0.125151 17 2003 H 1.926515 1.111701 -0.165799 18 2004 H 0.813681 2.089428 -1.120566 19 2005 O 1.058143 2.582638 0.914046 20 2006 H 0.176265 2.998980 1.076474 21 2007 H_L 0.167740 0.860464 0.054006 15 2008 using old esp charges 2009 using old esp charges 2010------------------------------------------------------------------------ 2011 QM/MM Energy 2012------------------------------------------------------------------------ 2013 quantum energy 0.003560323 (0.934763E+01 kjoule/mol) 2014 quantum energy adjusted 0.003560323 (0.934763E+01 kjoule/mol) 2015 quantum energy internal 0.183557122 (0.481929E+03 kjoule/mol) 2016 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 2017 Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) 2018 classical energy 0.704495602 (0.184965E+04 kjoule/mol) 2019 total qmmm energy 0.708055925 (0.185900E+04 kjoule/mol) 2020------------------------------------------------------------------------ 2021 2022@ 4 0.70805593 -1.5D-03 0.00000 0.01851 0.07945 2023 Total number of active Bq charges 12 2024 frozen_density,esp T T 2025 6 2026 2027 C 0.956910 1.620320 -0.125151 17 2028 H 1.926515 1.111701 -0.165799 18 2029 H 0.813681 2.089428 -1.120566 19 2030 O 1.058143 2.582638 0.914046 20 2031 H 0.176265 2.998980 1.076474 21 2032 H_L 0.167740 0.860464 0.054006 15 2033 using old esp charges 2034 using old esp charges 2035------------------------------------------------------------------------ 2036 QM/MM Energy 2037------------------------------------------------------------------------ 2038 quantum energy 0.003561600 (0.935098E+01 kjoule/mol) 2039 quantum energy adjusted 0.003561600 (0.935098E+01 kjoule/mol) 2040 quantum energy internal 0.183558399 (0.481933E+03 kjoule/mol) 2041 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 2042 Bq-electron energy -0.179996799 (-.472582E+03 kjoule/mol) 2043 classical energy 0.703168276 (0.184617E+04 kjoule/mol) 2044 total qmmm energy 0.706729876 (0.185552E+04 kjoule/mol) 2045------------------------------------------------------------------------ 2046 2047@ 5 0.70672988 -1.3D-03 0.00000 0.01856 0.08714 2048 Total number of active Bq charges 41 2049 frozen_density,esp T T 2050 disabling frozen_density,esp due to active qm atoms 2051 6 2052 2053 C 0.956910 1.620320 -0.125151 17 2054 H 1.926515 1.111701 -0.165799 18 2055 H 0.813681 2.089428 -1.120566 19 2056 O 1.058143 2.582638 0.914046 20 2057 H 0.176265 2.998980 1.076474 21 2058 H_L 0.167740 0.860464 0.054006 15 2059 2060 NWChem DFT Module 2061 ----------------- 2062 2063 2064 2065 Nuclear repulsion energy = 39.996022575926510 2066 Bq nuclear interaction energy = 0.14957354490166475 2067 Caching 1-el integrals 2068 Nuclear repulsion energy = 39.996022575926510 2069 Bq nuclear interaction energy = 0.14957354490166475 2070 Nuclear repulsion energy = 39.996022575926510 2071 Bq nuclear interaction energy = 0.14957354490166475 2072 Time after variat. SCF: 20.6 2073 Time prior to 1st pass: 20.6 2074 Nuclear repulsion energy = 39.996022575926510 2075 Bq nuclear interaction energy = 0.14957354490166475 2076 Nuclear repulsion energy = 39.996022575926510 2077 Bq nuclear interaction energy = 0.14957354490166475 2078 Nuclear repulsion energy = 39.996022575926510 2079 Bq nuclear interaction energy = 0.14957354490166475 2080 Nuclear repulsion energy = 39.996022575926510 2081 Bq nuclear interaction energy = 0.14957354490166475 2082 Nuclear repulsion energy = 39.996022575926510 2083 Bq nuclear interaction energy = 0.14957354490166475 2084 Nuclear repulsion energy = 39.996022575926510 2085 Bq nuclear interaction energy = 0.14957354490166475 2086 2087 2088 Total DFT energy = -114.785891403639 2089 One electron energy = -236.559368448136 2090 Coulomb energy = 96.131182715205 2091 Exchange-Corr. energy = -14.503301791536 2092 Nuclear repulsion energy = 40.145596120828 2093 2094 Numeric. integr. density = 18.000002453505 2095 2096 Total iterative time = 1.1s 2097 2098 2099 Nuclear repulsion energy = 39.996022575926510 2100 Bq nuclear interaction energy = 0.14957354490166475 2101 Bq nuclear interaction energy = 0.14957354490166475 2102@------------------------------------------------------------------------ 2103@ QM/MM Energy 2104@------------------------------------------------------------------------ 2105@ quantum energy -114.785891404 (-.301370E+06 kjoule/mol) 2106@ quantum energy adjusted -114.785891404 (-.301370E+06 kjoule/mol) 2107@ quantum energy internal -114.772586428 (-.301335E+06 kjoule/mol) 2108@ Bq-nuclear energy 0.149573545 (0.392705E+03 kjoule/mol) 2109@ Bq-electron energy -0.162878521 (-.427638E+03 kjoule/mol) 2110@ classical energy 0.703168276 (0.184617E+04 kjoule/mol) 2111@ total qmmm energy -114.082723128 (-.299524E+06 kjoule/mol) 2112@------------------------------------------------------------------------ 2113 2114@ ncycle = 2 2115@ 2116@ 2117@ Optimizing qmlink region with bfgs 2118@ 2119 6 2120 2121 C 0.956910 1.620320 -0.125151 17 2122 H 1.926515 1.111701 -0.165799 18 2123 H 0.813681 2.089428 -1.120566 19 2124 O 1.058143 2.582638 0.914046 20 2125 H 0.176265 2.998980 1.076474 21 2126 C -0.156165 0.548591 0.127539 15 2127 2128 2129 NWChem Geometry Optimization 2130 ---------------------------- 2131 2132 2133 maximum gradient threshold (gmax) = 0.000450 2134 rms gradient threshold (grms) = 0.000300 2135 maximum cartesian step threshold (xmax) = 0.001800 2136 rms cartesian step threshold (xrms) = 0.001200 2137 fixed trust radius (trust) = 0.300000 2138 maximum step size to saddle (sadstp) = 0.100000 2139 energy precision (eprec) = 5.0D-06 2140 maximum number of steps (nptopt) = 5 2141 initial hessian option (inhess) = 0 2142 line search option (linopt) = 1 2143 hessian update option (modupd) = 1 2144 saddle point option (modsad) = 0 2145 initial eigen-mode to follow (moddir) = 0 2146 initial variable to follow (vardir) = 0 2147 follow first negative mode (firstneg) = T 2148 apply conjugacy (opcg) = F 2149 source of zmatrix = 2150 2151 2152 ------------------- 2153 Energy Minimization 2154 ------------------- 2155 2156 2157 Using old Hessian from previous optimization 2158 2159 -------- 2160 Step 0 2161 -------- 2162 2163 2164 Geometry "geometry" -> "geometry" 2165 --------------------------------- 2166 2167 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2168 2169 No. Tag Charge X Y Z 2170 ---- ---------------- ---------- -------------- -------------- -------------- 2171 1 C 6.0000 0.95690964 1.62031988 -0.12515075 2172 2 H 1.0000 1.92651537 1.11170069 -0.16579949 2173 3 H 1.0000 0.81368072 2.08942775 -1.12056581 2174 4 O 8.0000 1.05814269 2.58263755 0.91404605 2175 5 H 1.0000 0.17626540 2.99897990 1.07647356 2176 6 C -0.0249 -0.15616498 0.54859099 0.12753902 2177 2178 Atomic Mass 2179 ----------- 2180 2181 C 12.000000 2182 H 1.007825 2183 O 15.994910 2184 2185 2186 Effective nuclear repulsion energy (a.u.) 34.2202330849 2187 2188 Nuclear Dipole moment (a.u.) 2189 ---------------------------- 2190 X Y Z 2191 ---------------- ---------------- ---------------- 2192 32.3652413669 69.1062743161 11.9967298010 2193 2194 Total number of active Bq charges 1 2195 frozen_density,esp T T 2196 disabling frozen_density,esp due to active qm atoms 2197 6 2198 2199 C 0.956910 1.620320 -0.125151 17 2200 H 1.926515 1.111701 -0.165799 18 2201 H 0.813681 2.089428 -1.120566 19 2202 O 1.058143 2.582638 0.914046 20 2203 H 0.176265 2.998980 1.076474 21 2204 H_L 0.167740 0.860464 0.054006 15 2205 2206 NWChem DFT Module 2207 ----------------- 2208 2209 2210 2211 Nuclear repulsion energy = 39.996022575926510 2212 Bq nuclear interaction energy = 0.14957354490166541 2213 Caching 1-el integrals 2214 Nuclear repulsion energy = 39.996022575926510 2215 Bq nuclear interaction energy = 0.14957354490166541 2216 Nuclear repulsion energy = 39.996022575926510 2217 Bq nuclear interaction energy = 0.14957354490166541 2218 Time after variat. SCF: 21.7 2219 Time prior to 1st pass: 21.7 2220 Nuclear repulsion energy = 39.996022575926510 2221 Bq nuclear interaction energy = 0.14957354490166541 2222 Nuclear repulsion energy = 39.996022575926510 2223 Bq nuclear interaction energy = 0.14957354490166541 2224 Nuclear repulsion energy = 39.996022575926510 2225 Bq nuclear interaction energy = 0.14957354490166541 2226 2227 2228 Total DFT energy = -114.785891402956 2229 One electron energy = -236.559308774074 2230 Coulomb energy = 96.131119743941 2231 Exchange-Corr. energy = -14.503298493652 2232 Nuclear repulsion energy = 40.145596120828 2233 2234 Numeric. integr. density = 18.000002453520 2235 2236 Total iterative time = 0.5s 2237 2238 2239 Nuclear repulsion energy = 39.996022575926510 2240 Bq nuclear interaction energy = 0.14957354490166541 2241 2242 2243 DFT ENERGY GRADIENTS 2244 2245 atom coordinates gradient 2246 x y z x y z 2247 1 C 1.808297 3.061961 -0.236501 0.000661 -0.018085 -0.003294 2248 2 H 3.640586 2.100810 -0.313316 -0.002471 0.005004 0.001300 2249 3 H 1.537634 3.948446 -2.117562 -0.000354 0.000166 0.001312 2250 4 O 1.999600 4.880477 1.727297 0.007403 0.005328 -0.003113 2251 5 H 0.333093 5.667250 2.034240 -0.009154 0.006877 0.004155 2252 6 H_L 0.316982 1.626041 0.102057 0.016584 0.018937 -0.010058 2253 2254 Bq nuclear interaction energy = 0.14957354490166541 2255 Calculating forces on classical charges 2256 --------------------------------------- 2257 Total number of charges 1 2258 NWChem Property Module 2259 ---------------------- 2260 2261 2262 scftyp:RHF 2263 theory:dft 2264------------------------------------------------------------------------ 2265 QM/MM Energy 2266------------------------------------------------------------------------ 2267 quantum energy -114.785891403 (-.301370E+06 kjoule/mol) 2268 quantum energy adjusted -114.785891403 (-.301370E+06 kjoule/mol) 2269 quantum energy internal -114.772586124 (-.301335E+06 kjoule/mol) 2270 Bq-nuclear energy 0.149573545 (0.392705E+03 kjoule/mol) 2271 Bq-electron energy -0.162878823 (-.427638E+03 kjoule/mol) 2272 classical energy 0.703168276 (0.184617E+04 kjoule/mol) 2273 total qmmm energy -114.082723127 (-.299524E+06 kjoule/mol) 2274------------------------------------------------------------------------ 2275 2276 2277@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2278@ ---- ---------------- -------- -------- -------- -------- -------- -------- 2279@ 0 -114.08272313 0.0D+00 0.06213 0.01610 0.00000 0.00000 23.1 2280 2281 2282 Total number of active Bq charges 41 2283 frozen_density,esp T T 2284 disabling frozen_density,esp due to active qm atoms 2285 6 2286 2287 C 0.971458 1.630021 -0.104467 17 2288 H 1.931203 1.076159 -0.184089 18 2289 H 0.837224 2.120553 -1.093666 19 2290 O 1.124810 2.560815 0.945150 20 2291 H 0.266945 3.030863 1.084726 21 2292 H_L 0.163984 0.889297 0.072243 15 2293 2294 NWChem DFT Module 2295 ----------------- 2296 2297 2298 2299 Nuclear repulsion energy = 40.074233077338974 2300 Bq nuclear interaction energy = 0.15312484593693082 2301 Caching 1-el integrals 2302 Nuclear repulsion energy = 40.074233077338974 2303 Bq nuclear interaction energy = 0.15312484593693082 2304 Nuclear repulsion energy = 40.074233077338974 2305 Bq nuclear interaction energy = 0.15312484593693082 2306 Time after variat. SCF: 23.1 2307 Time prior to 1st pass: 23.1 2308 Nuclear repulsion energy = 40.074233077338974 2309 Bq nuclear interaction energy = 0.15312484593693082 2310 Nuclear repulsion energy = 40.074233077338974 2311 Bq nuclear interaction energy = 0.15312484593693082 2312 Nuclear repulsion energy = 40.074233077338974 2313 Bq nuclear interaction energy = 0.15312484593693082 2314 Nuclear repulsion energy = 40.074233077338974 2315 Bq nuclear interaction energy = 0.15312484593693082 2316 Nuclear repulsion energy = 40.074233077338974 2317 Bq nuclear interaction energy = 0.15312484593693082 2318 Nuclear repulsion energy = 40.074233077338974 2319 Bq nuclear interaction energy = 0.15312484593693082 2320 Nuclear repulsion energy = 40.074233077338974 2321 Bq nuclear interaction energy = 0.15312484593693082 2322 2323 2324 Total DFT energy = -114.786990853204 2325 One electron energy = -236.711685736993 2326 Coulomb energy = 96.199212085892 2327 Exchange-Corr. energy = -14.501875125379 2328 Nuclear repulsion energy = 40.227357923276 2329 2330 Numeric. integr. density = 18.000001018669 2331 2332 Total iterative time = 1.3s 2333 2334 2335 Nuclear repulsion energy = 40.074233077338974 2336 Bq nuclear interaction energy = 0.15312484593693082 2337 Bq nuclear interaction energy = 0.15312484593693082 2338------------------------------------------------------------------------ 2339 QM/MM Energy 2340------------------------------------------------------------------------ 2341 quantum energy -114.786990853 (-.301373E+06 kjoule/mol) 2342 quantum energy adjusted -114.786990853 (-.301373E+06 kjoule/mol) 2343 quantum energy internal -114.772885775 (-.301336E+06 kjoule/mol) 2344 Bq-nuclear energy 0.153124846 (0.402029E+03 kjoule/mol) 2345 Bq-electron energy -0.167229924 (-.439062E+03 kjoule/mol) 2346 classical energy 0.700762476 (0.183985E+04 kjoule/mol) 2347 total qmmm energy -114.086228377 (-.299533E+06 kjoule/mol) 2348------------------------------------------------------------------------ 2349 2350 Line search: 2351 step= 1.00 grad=-5.6D-03 hess= 2.1D-03 energy= -114.086228 mode=downhill 2352 new step= 1.35 predicted energy= -114.086486 2353 2354 -------- 2355 Step 1 2356 -------- 2357 2358 2359 Geometry "geometry" -> "geometry" 2360 --------------------------------- 2361 2362 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2363 2364 No. Tag Charge X Y Z 2365 ---- ---------------- ---------- -------------- -------------- -------------- 2366 1 C 6.0000 0.97661570 1.63346016 -0.09713383 2367 2 H 1.0000 1.93286538 1.06355677 -0.19057398 2368 3 H 1.0000 0.84557213 2.13158865 -1.08412852 2369 4 O 8.0000 1.14844713 2.55307806 0.95617815 2370 5 H 1.0000 0.29909652 3.04216731 1.08765190 2371 6 C -0.0249 -0.17142865 0.59828394 0.15088143 2372 2373 Atomic Mass 2374 ----------- 2375 2376 C 12.000000 2377 H 1.007825 2378 O 15.994910 2379 2380 2381 Effective nuclear repulsion energy (a.u.) 34.3063725547 2382 2383 Nuclear Dipole moment (a.u.) 2384 ---------------------------- 2385 X Y Z 2386 ---------------- ---------------- ---------------- 2387 34.2589820093 68.8763566924 12.9934057580 2388 2389 Total number of active Bq charges 41 2390 frozen_density,esp T T 2391 disabling frozen_density,esp due to active qm atoms 2392 6 2393 2394 C 0.976616 1.633460 -0.097134 17 2395 H 1.932865 1.063557 -0.190574 18 2396 H 0.845572 2.131589 -1.084129 19 2397 O 1.148447 2.553078 0.956178 20 2398 H 0.299097 3.042167 1.087652 21 2399 H_L 0.162652 0.899520 0.078709 15 2400 2401 NWChem DFT Module 2402 ----------------- 2403 2404 2405 2406 Nuclear repulsion energy = 40.084563742061164 2407 Bq nuclear interaction energy = 0.15463815756662483 2408 Caching 1-el integrals 2409 Nuclear repulsion energy = 40.084563742061164 2410 Bq nuclear interaction energy = 0.15463815756662483 2411 Nuclear repulsion energy = 40.084563742061164 2412 Bq nuclear interaction energy = 0.15463815756662483 2413 Time after variat. SCF: 24.4 2414 Time prior to 1st pass: 24.4 2415 Nuclear repulsion energy = 40.084563742061164 2416 Bq nuclear interaction energy = 0.15463815756662483 2417 Nuclear repulsion energy = 40.084563742061164 2418 Bq nuclear interaction energy = 0.15463815756662483 2419 Nuclear repulsion energy = 40.084563742061164 2420 Bq nuclear interaction energy = 0.15463815756662483 2421 Nuclear repulsion energy = 40.084563742061164 2422 Bq nuclear interaction energy = 0.15463815756662483 2423 Nuclear repulsion energy = 40.084563742061164 2424 Bq nuclear interaction energy = 0.15463815756662483 2425 Nuclear repulsion energy = 40.084563742061164 2426 Bq nuclear interaction energy = 0.15463815756662483 2427 2428 2429 Total DFT energy = -114.787222300895 2430 One electron energy = -236.731538757664 2431 Coulomb energy = 96.205314810342 2432 Exchange-Corr. energy = -14.500200253200 2433 Nuclear repulsion energy = 40.239201899628 2434 2435 Numeric. integr. density = 18.000000782468 2436 2437 Total iterative time = 1.1s 2438 2439 2440 Nuclear repulsion energy = 40.084563742061164 2441 Bq nuclear interaction energy = 0.15463815756662483 2442 2443 2444 DFT ENERGY GRADIENTS 2445 2446 atom coordinates gradient 2447 x y z x y z 2448 1 C 1.845536 3.086792 -0.183556 -0.013476 -0.006352 0.005299 2449 2 H 3.652586 2.009831 -0.360133 0.008024 -0.001639 -0.000910 2450 3 H 1.597900 4.028118 -2.048706 0.000764 0.000620 -0.000695 2451 4 O 2.170250 4.824618 1.806915 0.009135 0.001039 -0.005669 2452 5 H 0.565210 5.748863 2.055364 -0.009449 0.006108 0.002265 2453 6 H_L 0.307368 1.699847 0.148738 0.018243 0.018058 -0.009324 2454 2455 Bq nuclear interaction energy = 0.15463815756662483 2456 Calculating forces on classical charges 2457 --------------------------------------- 2458 Total number of charges 41 2459 NWChem Property Module 2460 ---------------------- 2461 2462 2463 scftyp:RHF 2464 theory:dft 2465------------------------------------------------------------------------ 2466 QM/MM Energy 2467------------------------------------------------------------------------ 2468 quantum energy -114.787222301 (-.301374E+06 kjoule/mol) 2469 quantum energy adjusted -114.787222301 (-.301374E+06 kjoule/mol) 2470 quantum energy internal -114.772842685 (-.301336E+06 kjoule/mol) 2471 Bq-nuclear energy 0.154638158 (0.406002E+03 kjoule/mol) 2472 Bq-electron energy -0.169017773 (-.443756E+03 kjoule/mol) 2473 classical energy 0.700737551 (0.183979E+04 kjoule/mol) 2474 total qmmm energy -114.086484750 (-.299534E+06 kjoule/mol) 2475------------------------------------------------------------------------ 2476 2477 2478 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2479 ---- ---------------- -------- -------- -------- -------- -------- -------- 2480@ 1 -114.08648475 -3.8D-03 0.03483 0.01032 0.08860 0.23212 26.4 2481 2482 2483 Total number of active Bq charges 41 2484 frozen_density,esp T T 2485 disabling frozen_density,esp due to active qm atoms 2486 6 2487 2488 C 0.991216 1.638528 -0.100424 17 2489 H 1.943494 1.070426 -0.198630 18 2490 H 0.854043 2.152082 -1.077247 19 2491 O 1.186335 2.544191 0.959818 20 2492 H 0.353387 3.039125 1.096741 21 2493 H_L 0.177559 0.907066 0.075090 15 2494 2495 NWChem DFT Module 2496 ----------------- 2497 2498 2499 2500 Nuclear repulsion energy = 40.190277366274316 2501 Bq nuclear interaction energy = 0.15361452831759623 2502 Caching 1-el integrals 2503 Nuclear repulsion energy = 40.190277366274316 2504 Bq nuclear interaction energy = 0.15361452831759623 2505 Nuclear repulsion energy = 40.190277366274316 2506 Bq nuclear interaction energy = 0.15361452831759623 2507 Time after variat. SCF: 26.5 2508 Time prior to 1st pass: 26.5 2509 Nuclear repulsion energy = 40.190277366274316 2510 Bq nuclear interaction energy = 0.15361452831759623 2511 Nuclear repulsion energy = 40.190277366274316 2512 Bq nuclear interaction energy = 0.15361452831759623 2513 Nuclear repulsion energy = 40.190277366274316 2514 Bq nuclear interaction energy = 0.15361452831759623 2515 Nuclear repulsion energy = 40.190277366274316 2516 Bq nuclear interaction energy = 0.15361452831759623 2517 Nuclear repulsion energy = 40.190277366274316 2518 Bq nuclear interaction energy = 0.15361452831759623 2519 Nuclear repulsion energy = 40.190277366274316 2520 Bq nuclear interaction energy = 0.15361452831759623 2521 2522 2523 Total DFT energy = -114.787649046531 2524 One electron energy = -236.929430101589 2525 Coulomb energy = 96.306034740756 2526 Exchange-Corr. energy = -14.508145580290 2527 Nuclear repulsion energy = 40.343891894592 2528 2529 Numeric. integr. density = 18.000000116862 2530 2531 Total iterative time = 1.1s 2532 2533 2534 Nuclear repulsion energy = 40.190277366274316 2535 Bq nuclear interaction energy = 0.15361452831759623 2536 Bq nuclear interaction energy = 0.15361452831759623 2537------------------------------------------------------------------------ 2538 QM/MM Energy 2539------------------------------------------------------------------------ 2540 quantum energy -114.787649047 (-.301375E+06 kjoule/mol) 2541 quantum energy adjusted -114.787649047 (-.301375E+06 kjoule/mol) 2542 quantum energy internal -114.773020252 (-.301337E+06 kjoule/mol) 2543 Bq-nuclear energy 0.153614528 (0.403315E+03 kjoule/mol) 2544 Bq-electron energy -0.168243323 (-.441723E+03 kjoule/mol) 2545 classical energy 0.699825487 (0.183739E+04 kjoule/mol) 2546 total qmmm energy -114.087823559 (-.299538E+06 kjoule/mol) 2547------------------------------------------------------------------------ 2548 2549 Line search: 2550 step= 1.00 grad=-1.7D-03 hess= 3.6D-04 energy= -114.087824 mode=downhill 2551 new step= 2.34 predicted energy= -114.088478 2552 2553 -------- 2554 Step 2 2555 -------- 2556 2557 2558 Geometry "geometry" -> "geometry" 2559 --------------------------------- 2560 2561 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2562 2563 No. Tag Charge X Y Z 2564 ---- ---------------- ---------- -------------- -------------- -------------- 2565 1 C 6.0000 1.01081741 1.64533239 -0.10484073 2566 2 H 1.0000 1.95776275 1.07964731 -0.20944534 2567 3 H 1.0000 0.86541395 2.17959524 -1.06800975 2568 4 O 8.0000 1.23719898 2.53226017 0.96470370 2569 5 H 1.0000 0.42627196 3.03504032 1.10894245 2570 6 C -0.0249 -0.13621444 0.61834093 0.14208705 2571 2572 Atomic Mass 2573 ----------- 2574 2575 C 12.000000 2576 H 1.007825 2577 O 15.994910 2578 2579 2580 Effective nuclear repulsion energy (a.u.) 34.5273646224 2581 2582 Nuclear Dipole moment (a.u.) 2583 ---------------------------- 2584 X Y Z 2585 ---------------- ---------------- ---------------- 2586 36.3117211888 68.8029614592 13.0703551742 2587 2588 Total number of active Bq charges 41 2589 frozen_density,esp T T 2590 disabling frozen_density,esp due to active qm atoms 2591 6 2592 2593 C 1.010817 1.645332 -0.104841 17 2594 H 1.957763 1.079647 -0.209445 18 2595 H 0.865414 2.179595 -1.068010 19 2596 O 1.237199 2.532260 0.964704 20 2597 H 0.426272 3.035040 1.108942 21 2598 H_L 0.197572 0.917195 0.070231 15 2599 2600 NWChem DFT Module 2601 ----------------- 2602 2603 2604 2605 Nuclear repulsion energy = 40.316005797653723 2606 Bq nuclear interaction energy = 0.15242818744703307 2607 Caching 1-el integrals 2608 Nuclear repulsion energy = 40.316005797653723 2609 Bq nuclear interaction energy = 0.15242818744703307 2610 Nuclear repulsion energy = 40.316005797653723 2611 Bq nuclear interaction energy = 0.15242818744703307 2612 Time after variat. SCF: 27.6 2613 Time prior to 1st pass: 27.6 2614 Nuclear repulsion energy = 40.316005797653723 2615 Bq nuclear interaction energy = 0.15242818744703307 2616 Nuclear repulsion energy = 40.316005797653723 2617 Bq nuclear interaction energy = 0.15242818744703307 2618 Nuclear repulsion energy = 40.316005797653723 2619 Bq nuclear interaction energy = 0.15242818744703307 2620 Nuclear repulsion energy = 40.316005797653723 2621 Bq nuclear interaction energy = 0.15242818744703307 2622 Nuclear repulsion energy = 40.316005797653723 2623 Bq nuclear interaction energy = 0.15242818744703307 2624 Nuclear repulsion energy = 40.316005797653723 2625 Bq nuclear interaction energy = 0.15242818744703307 2626 Nuclear repulsion energy = 40.316005797653723 2627 Bq nuclear interaction energy = 0.15242818744703307 2628 2629 2630 Total DFT energy = -114.787736830852 2631 One electron energy = -237.161485790905 2632 Coulomb energy = 96.423289749965 2633 Exchange-Corr. energy = -14.517974775012 2634 Nuclear repulsion energy = 40.468433985101 2635 2636 Numeric. integr. density = 17.999997829101 2637 2638 Total iterative time = 1.3s 2639 2640 2641 Nuclear repulsion energy = 40.316005797653723 2642 Bq nuclear interaction energy = 0.15242818744703307 2643 2644 2645 DFT ENERGY GRADIENTS 2646 2647 atom coordinates gradient 2648 x y z x y z 2649 1 C 1.910168 3.109227 -0.198120 -0.016749 -0.009144 0.003372 2650 2 H 3.699635 2.040238 -0.395794 0.004847 0.002729 0.003473 2651 3 H 1.635395 4.118838 -2.018246 0.000452 0.001382 0.000816 2652 4 O 2.337967 4.785278 1.823026 -0.004759 0.010193 -0.004449 2653 5 H 0.805537 5.735395 2.095597 0.009122 -0.006409 -0.001937 2654 6 H_L 0.373357 1.733248 0.132717 0.021073 0.019044 -0.010116 2655 2656 Bq nuclear interaction energy = 0.15242818744703307 2657 Calculating forces on classical charges 2658 --------------------------------------- 2659 Total number of charges 41 2660 NWChem Property Module 2661 ---------------------- 2662 2663 2664 scftyp:RHF 2665 theory:dft 2666------------------------------------------------------------------------ 2667 QM/MM Energy 2668------------------------------------------------------------------------ 2669 quantum energy -114.787736831 (-.301375E+06 kjoule/mol) 2670 quantum energy adjusted -114.787736831 (-.301375E+06 kjoule/mol) 2671 quantum energy internal -114.772797710 (-.301336E+06 kjoule/mol) 2672 Bq-nuclear energy 0.152428187 (0.400200E+03 kjoule/mol) 2673 Bq-electron energy -0.167367309 (-.439423E+03 kjoule/mol) 2674 classical energy 0.699258802 (0.183590E+04 kjoule/mol) 2675 total qmmm energy -114.088478029 (-.299539E+06 kjoule/mol) 2676------------------------------------------------------------------------ 2677 2678 2679 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2680 ---- ---------------- -------- -------- -------- -------- -------- -------- 2681@ 2 -114.08847803 -2.0D-03 0.00911 0.00469 0.08010 0.24033 29.8 2682 2683 2684 Restricting large step in mode 1 eval= 4.6D-03 step= 3.9D-01 new= 3.0D-01 2685 Total number of active Bq charges 41 2686 frozen_density,esp T T 2687 disabling frozen_density,esp due to active qm atoms 2688 6 2689 2690 C 1.047743 1.629657 -0.090962 17 2691 H 1.976589 1.043542 -0.241765 18 2692 H 0.893443 2.201697 -1.041449 19 2693 O 1.312845 2.468770 1.012893 20 2694 H 0.513412 3.040517 1.121469 21 2695 H_L 0.220021 0.915257 0.073007 15 2696 2697 NWChem DFT Module 2698 ----------------- 2699 2700 2701 2702 Nuclear repulsion energy = 40.107163117697390 2703 Bq nuclear interaction energy = 0.16138944301779173 2704 Caching 1-el integrals 2705 Nuclear repulsion energy = 40.107163117697390 2706 Bq nuclear interaction energy = 0.16138944301779173 2707 Nuclear repulsion energy = 40.107163117697390 2708 Bq nuclear interaction energy = 0.16138944301779173 2709 Time after variat. SCF: 29.8 2710 Time prior to 1st pass: 29.8 2711 Nuclear repulsion energy = 40.107163117697390 2712 Bq nuclear interaction energy = 0.16138944301779173 2713 Nuclear repulsion energy = 40.107163117697390 2714 Bq nuclear interaction energy = 0.16138944301779173 2715 Nuclear repulsion energy = 40.107163117697390 2716 Bq nuclear interaction energy = 0.16138944301779173 2717 Nuclear repulsion energy = 40.107163117697390 2718 Bq nuclear interaction energy = 0.16138944301779173 2719 Nuclear repulsion energy = 40.107163117697390 2720 Bq nuclear interaction energy = 0.16138944301779173 2721 Nuclear repulsion energy = 40.107163117697390 2722 Bq nuclear interaction energy = 0.16138944301779173 2723 Nuclear repulsion energy = 40.107163117697390 2724 Bq nuclear interaction energy = 0.16138944301779173 2725 2726 2727 Total DFT energy = -114.788832188721 2728 One electron energy = -236.782755361080 2729 Coulomb energy = 96.227725196818 2730 Exchange-Corr. energy = -14.502354585174 2731 Nuclear repulsion energy = 40.268552560715 2732 2733 Numeric. integr. density = 17.999997138546 2734 2735 Total iterative time = 1.4s 2736 2737 2738 Nuclear repulsion energy = 40.107163117697390 2739 Bq nuclear interaction energy = 0.16138944301779173 2740 Bq nuclear interaction energy = 0.16138944301779173 2741------------------------------------------------------------------------ 2742 QM/MM Energy 2743------------------------------------------------------------------------ 2744 quantum energy -114.788832189 (-.301378E+06 kjoule/mol) 2745 quantum energy adjusted -114.788832189 (-.301378E+06 kjoule/mol) 2746 quantum energy internal -114.772757338 (-.301336E+06 kjoule/mol) 2747 Bq-nuclear energy 0.161389443 (0.423728E+03 kjoule/mol) 2748 Bq-electron energy -0.177464294 (-.465932E+03 kjoule/mol) 2749 classical energy 0.700107098 (0.183813E+04 kjoule/mol) 2750 total qmmm energy -114.088725091 (-.299540E+06 kjoule/mol) 2751------------------------------------------------------------------------ 2752 2753 Line search: 2754 step= 1.00 grad=-1.1D-03 hess= 9.0D-04 energy= -114.088725 mode=downhill 2755 new step= 0.64 predicted energy= -114.088843 2756 2757 -------- 2758 Step 3 2759 -------- 2760 2761 2762 Geometry "geometry" -> "geometry" 2763 --------------------------------- 2764 2765 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2766 2767 No. Tag Charge X Y Z 2768 ---- ---------------- ---------- -------------- -------------- -------------- 2769 1 C 6.0000 1.03436106 1.63533791 -0.09599160 2770 2 H 1.0000 1.96976621 1.05662704 -0.23005227 2771 3 H 1.0000 0.88328487 2.19368727 -1.05107463 2772 4 O 8.0000 1.28542996 2.49177957 0.99542844 2773 5 H 1.0000 0.48183134 3.03853222 1.11692911 2774 6 C -0.0249 -0.12568993 0.62069944 0.14095109 2775 2776 Atomic Mass 2777 ----------- 2778 2779 C 12.000000 2780 H 1.007825 2781 O 15.994910 2782 2783 2784 Effective nuclear repulsion energy (a.u.) 34.4059963644 2785 2786 Nuclear Dipole moment (a.u.) 2787 ---------------------------- 2788 X Y Z 2789 ---------------- ---------------- ---------------- 2790 37.4687652533 68.0672784083 13.6433878254 2791 2792 Total number of active Bq charges 41 2793 frozen_density,esp T T 2794 disabling frozen_density,esp due to active qm atoms 2795 6 2796 2797 C 1.034361 1.635338 -0.095992 17 2798 H 1.969766 1.056627 -0.230052 18 2799 H 0.883285 2.193687 -1.051075 19 2800 O 1.285430 2.491780 0.995428 20 2801 H 0.481831 3.038532 1.116929 21 2802 H_L 0.211885 0.915959 0.072001 15 2803 2804 NWChem DFT Module 2805 ----------------- 2806 2807 2808 2809 Nuclear repulsion energy = 40.193446925170342 2810 Bq nuclear interaction energy = 0.15799541839834674 2811 Caching 1-el integrals 2812 Nuclear repulsion energy = 40.193446925170342 2813 Bq nuclear interaction energy = 0.15799541839834674 2814 Nuclear repulsion energy = 40.193446925170342 2815 Bq nuclear interaction energy = 0.15799541839834674 2816 Time after variat. SCF: 31.2 2817 Time prior to 1st pass: 31.2 2818 Nuclear repulsion energy = 40.193446925170342 2819 Bq nuclear interaction energy = 0.15799541839834674 2820 Nuclear repulsion energy = 40.193446925170342 2821 Bq nuclear interaction energy = 0.15799541839834674 2822 Nuclear repulsion energy = 40.193446925170342 2823 Bq nuclear interaction energy = 0.15799541839834674 2824 Nuclear repulsion energy = 40.193446925170342 2825 Bq nuclear interaction energy = 0.15799541839834674 2826 Nuclear repulsion energy = 40.193446925170342 2827 Bq nuclear interaction energy = 0.15799541839834674 2828 Nuclear repulsion energy = 40.193446925170342 2829 Bq nuclear interaction energy = 0.15799541839834674 2830 Nuclear repulsion energy = 40.193446925170342 2831 Bq nuclear interaction energy = 0.15799541839834674 2832 2833 2834 Total DFT energy = -114.788598675949 2835 One electron energy = -236.940097912879 2836 Coulomb energy = 96.308660472119 2837 Exchange-Corr. energy = -14.508603578757 2838 Nuclear repulsion energy = 40.351442343569 2839 2840 Numeric. integr. density = 17.999996675452 2841 2842 Total iterative time = 1.3s 2843 2844 2845 Nuclear repulsion energy = 40.193446925170342 2846 Bq nuclear interaction energy = 0.15799541839834674 2847 2848 2849 DFT ENERGY GRADIENTS 2850 2851 atom coordinates gradient 2852 x y z x y z 2853 1 C 1.954659 3.090341 -0.181398 -0.016742 -0.009417 0.005910 2854 2 H 3.722318 1.996736 -0.434736 0.004732 0.002409 0.002862 2855 3 H 1.669166 4.145468 -1.986243 -0.000174 0.002329 -0.002452 2856 4 O 2.429110 4.708781 1.881087 0.007612 0.003213 -0.003877 2857 5 H 0.910529 5.741993 2.110690 -0.002645 0.000355 -0.001082 2858 6 H_L 0.400404 1.730912 0.136062 0.021464 0.018763 -0.009864 2859 2860 Bq nuclear interaction energy = 0.15799541839834674 2861 Calculating forces on classical charges 2862 --------------------------------------- 2863 Total number of charges 41 2864 NWChem Property Module 2865 ---------------------- 2866 2867 2868 scftyp:RHF 2869 theory:dft 2870------------------------------------------------------------------------ 2871 QM/MM Energy 2872------------------------------------------------------------------------ 2873 quantum energy -114.788598676 (-.301377E+06 kjoule/mol) 2874 quantum energy adjusted -114.788598676 (-.301377E+06 kjoule/mol) 2875 quantum energy internal -114.772933236 (-.301336E+06 kjoule/mol) 2876 Bq-nuclear energy 0.157995418 (0.414817E+03 kjoule/mol) 2877 Bq-electron energy -0.173660858 (-.455947E+03 kjoule/mol) 2878 classical energy 0.699738406 (0.183716E+04 kjoule/mol) 2879 total qmmm energy -114.088860270 (-.299540E+06 kjoule/mol) 2880------------------------------------------------------------------------ 2881 2882 2883 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2884 ---- ---------------- -------- -------- -------- -------- -------- -------- 2885@ 3 -114.08886027 -3.8D-04 0.00356 0.00190 0.04634 0.10499 33.4 2886 2887 2888 Total number of active Bq charges 41 2889 frozen_density,esp T T 2890 disabling frozen_density,esp due to active qm atoms 2891 6 2892 2893 C 1.039345 1.633764 -0.092157 17 2894 H 1.970373 1.052127 -0.241099 18 2895 H 0.889053 2.193495 -1.046874 19 2896 O 1.291293 2.485741 0.999588 20 2897 H 0.494181 3.037594 1.124146 21 2898 H_L 0.214947 0.916031 0.072678 15 2899 2900 NWChem DFT Module 2901 ----------------- 2902 2903 2904 2905 Nuclear repulsion energy = 40.228187978029403 2906 Bq nuclear interaction energy = 0.15850095940179532 2907 Caching 1-el integrals 2908 Nuclear repulsion energy = 40.228187978029403 2909 Bq nuclear interaction energy = 0.15850095940179532 2910 Nuclear repulsion energy = 40.228187978029403 2911 Bq nuclear interaction energy = 0.15850095940179532 2912 Time after variat. SCF: 33.4 2913 Time prior to 1st pass: 33.4 2914 Nuclear repulsion energy = 40.228187978029403 2915 Bq nuclear interaction energy = 0.15850095940179532 2916 Nuclear repulsion energy = 40.228187978029403 2917 Bq nuclear interaction energy = 0.15850095940179532 2918 Nuclear repulsion energy = 40.228187978029403 2919 Bq nuclear interaction energy = 0.15850095940179532 2920 Nuclear repulsion energy = 40.228187978029403 2921 Bq nuclear interaction energy = 0.15850095940179532 2922 Nuclear repulsion energy = 40.228187978029403 2923 Bq nuclear interaction energy = 0.15850095940179532 2924 Nuclear repulsion energy = 40.228187978029403 2925 Bq nuclear interaction energy = 0.15850095940179532 2926 2927 2928 Total DFT energy = -114.788800846665 2929 One electron energy = -237.006514387743 2930 Coulomb energy = 96.341482658591 2931 Exchange-Corr. energy = -14.510458054944 2932 Nuclear repulsion energy = 40.386688937431 2933 2934 Numeric. integr. density = 17.999996909823 2935 2936 Total iterative time = 1.1s 2937 2938 2939 Nuclear repulsion energy = 40.228187978029403 2940 Bq nuclear interaction energy = 0.15850095940179532 2941 Bq nuclear interaction energy = 0.15850095940179532 2942------------------------------------------------------------------------ 2943 QM/MM Energy 2944------------------------------------------------------------------------ 2945 quantum energy -114.788800847 (-.301378E+06 kjoule/mol) 2946 quantum energy adjusted -114.788800847 (-.301378E+06 kjoule/mol) 2947 quantum energy internal -114.772974055 (-.301336E+06 kjoule/mol) 2948 Bq-nuclear energy 0.158500959 (0.416144E+03 kjoule/mol) 2949 Bq-electron energy -0.174327751 (-.457698E+03 kjoule/mol) 2950 classical energy 0.699865132 (0.183750E+04 kjoule/mol) 2951 total qmmm energy -114.088935715 (-.299540E+06 kjoule/mol) 2952------------------------------------------------------------------------ 2953 2954 Line search: 2955 step= 1.00 grad=-1.1D-04 hess= 3.7D-05 energy= -114.088936 mode=downhill 2956 new step= 1.51 predicted energy= -114.088945 2957 2958 -------- 2959 Step 4 2960 -------- 2961 2962 2963 Geometry "geometry" -> "geometry" 2964 --------------------------------- 2965 2966 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2967 2968 No. Tag Charge X Y Z 2969 ---- ---------------- ---------- -------------- -------------- -------------- 2970 1 C 6.0000 1.04187561 1.63296457 -0.09021012 2971 2 H 1.0000 1.97068171 1.04984231 -0.24670848 2972 3 H 1.0000 0.89198144 2.19339732 -1.04474097 2973 4 O 8.0000 1.29426926 2.48267558 1.00170027 2974 5 H 1.0000 0.50045182 3.03711782 1.12781024 2975 6 C -0.0249 -0.12226221 0.62182665 0.14001867 2976 2977 Atomic Mass 2978 ----------- 2979 2980 C 12.000000 2981 H 1.007825 2982 O 15.994910 2983 2984 2985 Effective nuclear repulsion energy (a.u.) 34.4551313493 2986 2987 Nuclear Dipole moment (a.u.) 2988 ---------------------------- 2989 X Y Z 2990 ---------------- ---------------- ---------------- 2991 37.7407892116 67.8866411443 13.8048561180 2992 2993 Total number of active Bq charges 41 2994 frozen_density,esp T T 2995 disabling frozen_density,esp due to active qm atoms 2996 6 2997 2998 C 1.041876 1.632965 -0.090210 17 2999 H 1.970682 1.049842 -0.246708 18 3000 H 0.891981 2.193397 -1.044741 19 3001 O 1.294269 2.482676 1.001700 20 3002 H 0.500452 3.037118 1.127810 21 3003 H_L 0.216502 0.916068 0.073022 15 3004 3005 NWChem DFT Module 3006 ----------------- 3007 3008 3009 3010 Nuclear repulsion energy = 40.245389908343007 3011 Bq nuclear interaction energy = 0.15876456439018685 3012 Caching 1-el integrals 3013 Nuclear repulsion energy = 40.245389908343007 3014 Bq nuclear interaction energy = 0.15876456439018685 3015 Nuclear repulsion energy = 40.245389908343007 3016 Bq nuclear interaction energy = 0.15876456439018685 3017 Time after variat. SCF: 34.6 3018 Time prior to 1st pass: 34.6 3019 Nuclear repulsion energy = 40.245389908343007 3020 Bq nuclear interaction energy = 0.15876456439018685 3021 Nuclear repulsion energy = 40.245389908343007 3022 Bq nuclear interaction energy = 0.15876456439018685 3023 Nuclear repulsion energy = 40.245389908343007 3024 Bq nuclear interaction energy = 0.15876456439018685 3025 Nuclear repulsion energy = 40.245389908343007 3026 Bq nuclear interaction energy = 0.15876456439018685 3027 Nuclear repulsion energy = 40.245389908343007 3028 Bq nuclear interaction energy = 0.15876456439018685 3029 3030 3031 Total DFT energy = -114.788881241630 3032 One electron energy = -237.039493851272 3033 Coulomb energy = 96.357822735210 3034 Exchange-Corr. energy = -14.511364598301 3035 Nuclear repulsion energy = 40.404154472733 3036 3037 Numeric. integr. density = 17.999997040564 3038 3039 Total iterative time = 0.9s 3040 3041 3042 Nuclear repulsion energy = 40.245389908343007 3043 Bq nuclear interaction energy = 0.15876456439018685 3044 3045 3046 DFT ENERGY GRADIENTS 3047 3048 atom coordinates gradient 3049 x y z x y z 3050 1 C 1.968859 3.085856 -0.170472 -0.014896 -0.008969 0.009191 3051 2 H 3.724048 1.983914 -0.466211 0.003934 0.002170 0.000760 3052 3 H 1.685601 4.144920 -1.974274 0.000513 0.001762 -0.002727 3053 4 O 2.445814 4.691577 1.892939 0.003403 0.004367 -0.005017 3054 5 H 0.945717 5.739320 2.131252 -0.000160 -0.000582 -0.000668 3055 6 H_L 0.409129 1.731117 0.137992 0.021632 0.018890 -0.009862 3056 3057 Bq nuclear interaction energy = 0.15876456439018685 3058 Calculating forces on classical charges 3059 --------------------------------------- 3060 Total number of charges 41 3061 NWChem Property Module 3062 ---------------------- 3063 3064 3065 scftyp:RHF 3066 theory:dft 3067------------------------------------------------------------------------ 3068 QM/MM Energy 3069------------------------------------------------------------------------ 3070 quantum energy -114.788881242 (-.301378E+06 kjoule/mol) 3071 quantum energy adjusted -114.788881242 (-.301378E+06 kjoule/mol) 3072 quantum energy internal -114.772972808 (-.301336E+06 kjoule/mol) 3073 Bq-nuclear energy 0.158764564 (0.416836E+03 kjoule/mol) 3074 Bq-electron energy -0.174672998 (-.458604E+03 kjoule/mol) 3075 classical energy 0.699935700 (0.183768E+04 kjoule/mol) 3076 total qmmm energy -114.088945542 (-.299541E+06 kjoule/mol) 3077------------------------------------------------------------------------ 3078 3079 3080 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3081 ---- ---------------- -------- -------- -------- -------- -------- -------- 3082@ 4 -114.08894554 -8.5D-05 0.00318 0.00135 0.01554 0.03519 36.3 3083 3084 3085 Total number of active Bq charges 41 3086 frozen_density,esp T T 3087 disabling frozen_density,esp due to active qm atoms 3088 6 3089 3090 C 1.043635 1.631359 -0.093059 17 3091 H 1.968691 1.046223 -0.257934 18 3092 H 0.890196 2.196355 -1.040349 19 3093 O 1.306486 2.472016 1.006373 20 3094 H 0.519927 3.036535 1.136250 21 3095 H_L 0.217193 0.916203 0.071713 15 3096 3097 NWChem DFT Module 3098 ----------------- 3099 3100 3101 3102 Nuclear repulsion energy = 40.221025536327019 3103 Bq nuclear interaction energy = 0.16020358255486794 3104 Caching 1-el integrals 3105 Nuclear repulsion energy = 40.221025536327019 3106 Bq nuclear interaction energy = 0.16020358255486794 3107 Nuclear repulsion energy = 40.221025536327019 3108 Bq nuclear interaction energy = 0.16020358255486794 3109 Time after variat. SCF: 36.4 3110 Time prior to 1st pass: 36.4 3111 Nuclear repulsion energy = 40.221025536327019 3112 Bq nuclear interaction energy = 0.16020358255486794 3113 Nuclear repulsion energy = 40.221025536327019 3114 Bq nuclear interaction energy = 0.16020358255486794 3115 Nuclear repulsion energy = 40.221025536327019 3116 Bq nuclear interaction energy = 0.16020358255486794 3117 Nuclear repulsion energy = 40.221025536327019 3118 Bq nuclear interaction energy = 0.16020358255486794 3119 Nuclear repulsion energy = 40.221025536327019 3120 Bq nuclear interaction energy = 0.16020358255486794 3121 Nuclear repulsion energy = 40.221025536327019 3122 Bq nuclear interaction energy = 0.16020358255486794 3123 3124 3125 Total DFT energy = -114.789049678454 3126 One electron energy = -236.995905192612 3127 Coulomb energy = 96.337184199093 3128 Exchange-Corr. energy = -14.511557803817 3129 Nuclear repulsion energy = 40.381229118882 3130 3131 Numeric. integr. density = 17.999997041832 3132 3133 Total iterative time = 1.1s 3134 3135 3136 Nuclear repulsion energy = 40.221025536327019 3137 Bq nuclear interaction energy = 0.16020358255486794 3138 Bq nuclear interaction energy = 0.16020358255486794 3139------------------------------------------------------------------------ 3140 QM/MM Energy 3141------------------------------------------------------------------------ 3142 quantum energy -114.789049678 (-.301379E+06 kjoule/mol) 3143 quantum energy adjusted -114.789049678 (-.301379E+06 kjoule/mol) 3144 quantum energy internal -114.772961004 (-.301336E+06 kjoule/mol) 3145 Bq-nuclear energy 0.160203583 (0.420614E+03 kjoule/mol) 3146 Bq-electron energy -0.176292257 (-.462855E+03 kjoule/mol) 3147 classical energy 0.700037941 (0.183795E+04 kjoule/mol) 3148 total qmmm energy -114.089011737 (-.299541E+06 kjoule/mol) 3149------------------------------------------------------------------------ 3150 3151 Line search: 3152 step= 1.00 grad=-8.2D-05 hess= 1.6D-05 energy= -114.089012 mode=downhill 3153 new step= 2.56 predicted energy= -114.089051 3154 3155 -------- 3156 Step 5 3157 -------- 3158 3159 3160 Geometry "geometry" -> "geometry" 3161 --------------------------------- 3162 3163 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3164 3165 No. Tag Charge X Y Z 3166 ---- ---------------- ---------- -------------- -------------- -------------- 3167 1 C 6.0000 1.04637162 1.62886163 -0.09749189 3168 2 H 1.0000 1.96559369 1.04059092 -0.27539974 3169 3 H 1.0000 0.88741904 2.20095663 -1.03351664 3170 4 O 8.0000 1.32549252 2.45543280 1.01364225 3171 5 H 1.0000 0.55022528 3.03562763 1.14938122 3172 6 C -0.0249 -0.12161725 0.62399929 0.13828702 3173 3174 Atomic Mass 3175 ----------- 3176 3177 C 12.000000 3178 H 1.007825 3179 O 15.994910 3180 3181 3182 Effective nuclear repulsion energy (a.u.) 34.3859039516 3183 3184 Nuclear Dipole moment (a.u.) 3185 ---------------------------- 3186 X Y Z 3187 ---------------- ---------------- ---------------- 3188 38.3395849821 67.4221535699 13.9106663846 3189 3190 Total number of active Bq charges 41 3191 frozen_density,esp T T 3192 disabling frozen_density,esp due to active qm atoms 3193 6 3194 3195 C 1.046372 1.628862 -0.097492 17 3196 H 1.965594 1.040591 -0.275400 18 3197 H 0.887419 2.200957 -1.033517 19 3198 O 1.325493 2.455433 1.013642 20 3199 H 0.550225 3.035628 1.149381 21 3200 H_L 0.218268 0.916414 0.069675 15 3201 3202 NWChem DFT Module 3203 ----------------- 3204 3205 3206 3207 Nuclear repulsion energy = 40.175141939791700 3208 Bq nuclear interaction energy = 0.16249529978849719 3209 Caching 1-el integrals 3210 Nuclear repulsion energy = 40.175141939791700 3211 Bq nuclear interaction energy = 0.16249529978849719 3212 Nuclear repulsion energy = 40.175141939791700 3213 Bq nuclear interaction energy = 0.16249529978849719 3214 Time after variat. SCF: 37.5 3215 Time prior to 1st pass: 37.5 3216 Nuclear repulsion energy = 40.175141939791700 3217 Bq nuclear interaction energy = 0.16249529978849719 3218 Nuclear repulsion energy = 40.175141939791700 3219 Bq nuclear interaction energy = 0.16249529978849719 3220 Nuclear repulsion energy = 40.175141939791700 3221 Bq nuclear interaction energy = 0.16249529978849719 3222 Nuclear repulsion energy = 40.175141939791700 3223 Bq nuclear interaction energy = 0.16249529978849719 3224 Nuclear repulsion energy = 40.175141939791700 3225 Bq nuclear interaction energy = 0.16249529978849719 3226 Nuclear repulsion energy = 40.175141939791700 3227 Bq nuclear interaction energy = 0.16249529978849719 3228 3229 3230 Total DFT energy = -114.789257037224 3231 One electron energy = -236.912449477340 3232 Coulomb energy = 96.296953475191 3233 Exchange-Corr. energy = -14.511398274655 3234 Nuclear repulsion energy = 40.337637239580 3235 3236 Numeric. integr. density = 17.999997174844 3237 3238 Total iterative time = 1.1s 3239 3240 3241 Nuclear repulsion energy = 40.175141939791700 3242 Bq nuclear interaction energy = 0.16249529978849719 3243 3244 3245 DFT ENERGY GRADIENTS 3246 3247 atom coordinates gradient 3248 x y z x y z 3249 1 C 1.977356 3.078102 -0.184233 -0.015001 -0.008094 0.001838 3250 2 H 3.714433 1.966432 -0.520430 0.002884 0.002688 0.000911 3251 3 H 1.676979 4.159205 -1.953063 0.000990 -0.001350 0.000726 3252 4 O 2.504818 4.640095 1.915506 0.004503 0.005184 -0.001952 3253 5 H 1.039775 5.736504 2.172016 -0.000680 0.000538 0.000045 3254 6 H_L 0.412466 1.731772 0.131667 0.021901 0.018664 -0.009838 3255 3256 Bq nuclear interaction energy = 0.16249529978849719 3257 Calculating forces on classical charges 3258 --------------------------------------- 3259 Total number of charges 41 3260 NWChem Property Module 3261 ---------------------- 3262 3263 3264 scftyp:RHF 3265 theory:dft 3266------------------------------------------------------------------------ 3267 QM/MM Energy 3268------------------------------------------------------------------------ 3269 quantum energy -114.789257037 (-.301379E+06 kjoule/mol) 3270 quantum energy adjusted -114.789257037 (-.301379E+06 kjoule/mol) 3271 quantum energy internal -114.772893148 (-.301336E+06 kjoule/mol) 3272 Bq-nuclear energy 0.162495300 (0.426631E+03 kjoule/mol) 3273 Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) 3274 classical energy 0.700207766 (0.183840E+04 kjoule/mol) 3275 total qmmm energy -114.089049272 (-.299541E+06 kjoule/mol) 3276------------------------------------------------------------------------ 3277 3278 3279 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3280 ---- ---------------- -------- -------- -------- -------- -------- -------- 3281@ 5 -114.08904927 -1.0D-04 0.00507 0.00163 0.03462 0.09406 39.5 3282 3283 3284 3285 --------------------------------------------------------------- 3286 Failed to converge in maximum number of steps or available time 3287 --------------------------------------------------------------- 3288 3289 3290 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3291 ---- ---------------- -------- -------- -------- -------- -------- -------- 3292@ 5 -114.08904927 -1.0D-04 0.00507 0.00163 0.03462 0.09406 39.5 3293 3294 3295 3296 3297 Geometry "geometry" -> "geometry" 3298 --------------------------------- 3299 3300 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3301 3302 No. Tag Charge X Y Z 3303 ---- ---------------- ---------- -------------- -------------- -------------- 3304 1 C 6.0000 1.04637162 1.62886163 -0.09749189 3305 2 H 1.0000 1.96559369 1.04059092 -0.27539974 3306 3 H 1.0000 0.88741904 2.20095663 -1.03351664 3307 4 O 8.0000 1.32549252 2.45543280 1.01364225 3308 5 H 1.0000 0.55022528 3.03562763 1.14938122 3309 6 C -0.0249 -0.12161725 0.62399929 0.13828702 3310 3311 Atomic Mass 3312 ----------- 3313 3314 C 12.000000 3315 H 1.007825 3316 O 15.994910 3317 3318 3319 Effective nuclear repulsion energy (a.u.) 34.3859039516 3320 3321 Nuclear Dipole moment (a.u.) 3322 ---------------------------- 3323 X Y Z 3324 ---------------- ---------------- ---------------- 3325 38.3395849821 67.4221535699 13.9106663846 3326 3327 ============================================================================== 3328 internuclear distances 3329 ------------------------------------------------------------------------------ 3330 center one | center two | atomic units | angstroms 3331 ------------------------------------------------------------------------------ 3332 2 H | 1 C | 2.08956 | 1.10575 3333 3 H | 1 C | 2.09470 | 1.10847 3334 4 O | 1 C | 2.66963 | 1.41271 3335 5 H | 4 O | 1.84777 | 0.97780 3336 6 C | 1 C | 2.94551 | 1.55870 3337 ------------------------------------------------------------------------------ 3338 number of included internuclear distances: 5 3339 ============================================================================== 3340 3341 3342 3343 ============================================================================== 3344 internuclear angles 3345 ------------------------------------------------------------------------------ 3346 center 1 | center 2 | center 3 | degrees 3347 ------------------------------------------------------------------------------ 3348 2 H | 1 C | 3 H | 104.95 3349 2 H | 1 C | 4 O | 105.88 3350 2 H | 1 C | 6 C | 107.72 3351 3 H | 1 C | 4 O | 112.99 3352 3 H | 1 C | 6 C | 110.67 3353 4 O | 1 C | 6 C | 113.97 3354 1 C | 4 O | 5 H | 107.44 3355 ------------------------------------------------------------------------------ 3356 number of included internuclear angles: 7 3357 ============================================================================== 3358 3359 3360 3361@ 3362@ Optimizing mm_solute region with lbfgs 3363@ and esp fitted charges for the qm region 3364@ 3365RUNNING THE L-BFGS-B CODE 3366 3367 * * * 3368 3369Machine precision = 1.110D-16 3370 N = 84 M = 5 3371 This problem is unconstrained. 3372 3373At X0 0 variables are exactly at the bounds 3374 Total number of active Bq charges 28 3375 frozen_density,esp T T 3376 6 3377 3378 C 1.046372 1.628862 -0.097492 17 3379 H 1.965594 1.040591 -0.275400 18 3380 H 0.887419 2.200957 -1.033517 19 3381 O 1.325493 2.455433 1.013642 20 3382 H 0.550225 3.035628 1.149381 21 3383 H_L 0.218268 0.916414 0.069675 15 3384 redoing esp charges 3385 3386 3387 NWChem Electrostatic Potential Fit Module 3388 ----------------------------------------- 3389 3390 3391 Atom parameters 3392 3393 Number of atoms is 6 3394 Number of basis functions is 38 3395 3396 3397 Grid parameters 3398 3399 Maximum number of grid points is 1789 3400 Number of grid points is 1788 3401 Grid range 0.300000 nm 3402 Grid spacing 0.050000 nm 3403 Probe radius 0.070000 nm 3404 Atom radius factor 1.000000 3405 3406 Atomic radii 3407 3408 1 0.100000 3409 6 0.147000 3410 8 0.136000 3411 FASTESP F 3412 using M.O. file = ./asa.movecs 3413 3414 3415 Atom Coordinates Charge 3416 3417 ESP 3418 3419 3420 1 C 0.104637 0.162886 -0.009749 0.174860 3421 2 H 0.196559 0.104059 -0.027540 0.081411 3422 3 H 0.088742 0.220096 -0.103352 0.012693 3423 4 O 0.132549 0.245543 0.101364 -0.618487 3424 5 H 0.055023 0.303563 0.114938 0.392944 3425 6 H_ 0.021827 0.091641 0.006968 -0.043421 3426 ------------ 3427 0.000000 3428 3429 Dipole moment 0.658192 3430 3431 Quadrupole moment Qxx -1.407826 3432 Qyy 0.992199 3433 Qzz 0.415627 3434 3435 RMS deviation kJ/mol 0.276692 3436 3437 RRMS % 25.039119 3438 1.9773556393958729 3.0781021466254357 -0.18423295453601374 0.17486034380758220 3439 3.7144334846214151 1.9664317047461044 -0.52043004407506155 8.1410716337715128E-002 3440 1.6769788176742362 4.1592049382402285 -1.9530632528728085 1.2693319377931722E-002 3441 2.5048176543307283 4.6400951738256273 1.9155061035161884 -0.61848664527900410 3442 1.0397750091799416 5.7365044298103127 2.1720155626250448 0.39294361163805369 3443 0.41246578735082107 1.7317717890322146 0.13166733651734536 -4.3421345882278306E-002 3444 using old esp charges 3445 using old esp charges 3446------------------------------------------------------------------------ 3447 QM/MM Energy 3448------------------------------------------------------------------------ 3449 quantum energy -0.007117065 (-.186859E+02 kjoule/mol) 3450 quantum energy adjusted -0.007117065 (-.186859E+02 kjoule/mol) 3451 quantum energy internal 0.171742123 (0.450909E+03 kjoule/mol) 3452 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 3453 Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) 3454 classical energy 0.700207766 (0.183840E+04 kjoule/mol) 3455 total qmmm energy 0.693090700 (0.181971E+04 kjoule/mol) 3456------------------------------------------------------------------------ 3457 3458 3459At iterate 0 f= 6.93091D-01 |proj g|= 1.77184D-02 3460 Total number of active Bq charges 28 3461 frozen_density,esp T T 3462 6 3463 3464 C 1.046372 1.628862 -0.097492 17 3465 H 1.965594 1.040591 -0.275400 18 3466 H 0.887419 2.200957 -1.033517 19 3467 O 1.325493 2.455433 1.013642 20 3468 H 0.550225 3.035628 1.149381 21 3469 H_L 0.218268 0.916414 0.069675 15 3470 using old esp charges 3471 using old esp charges 3472------------------------------------------------------------------------ 3473 QM/MM Energy 3474------------------------------------------------------------------------ 3475 quantum energy -0.006815555 (-.178942E+02 kjoule/mol) 3476 quantum energy adjusted -0.006815555 (-.178942E+02 kjoule/mol) 3477 quantum energy internal 0.172043633 (0.451701E+03 kjoule/mol) 3478 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 3479 Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) 3480 classical energy 0.979733184 (0.257229E+04 kjoule/mol) 3481 total qmmm energy 0.972917629 (0.255440E+04 kjoule/mol) 3482------------------------------------------------------------------------ 3483 3484 Total number of active Bq charges 28 3485 frozen_density,esp T T 3486 6 3487 3488 C 1.046372 1.628862 -0.097492 17 3489 H 1.965594 1.040591 -0.275400 18 3490 H 0.887419 2.200957 -1.033517 19 3491 O 1.325493 2.455433 1.013642 20 3492 H 0.550225 3.035628 1.149381 21 3493 H_L 0.218268 0.916414 0.069675 15 3494 using old esp charges 3495 using old esp charges 3496------------------------------------------------------------------------ 3497 QM/MM Energy 3498------------------------------------------------------------------------ 3499 quantum energy -0.007090557 (-.186163E+02 kjoule/mol) 3500 quantum energy adjusted -0.007090557 (-.186163E+02 kjoule/mol) 3501 quantum energy internal 0.171768632 (0.450979E+03 kjoule/mol) 3502 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 3503 Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) 3504 classical energy 0.698465751 (0.183382E+04 kjoule/mol) 3505 total qmmm energy 0.691375194 (0.181521E+04 kjoule/mol) 3506------------------------------------------------------------------------ 3507 3508 3509At iterate 1 f= 6.91375D-01 |proj g|= 1.64319D-02 3510 3511@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3512@ ---- ---------------- -------- -------- -------- -------- -------- -------- 3513@ 1 0.69137519 6.9D-01 0.01643 0.00407 0.00790 0.02757 39.7 3514 3515 3516 Total number of active Bq charges 28 3517 frozen_density,esp T T 3518 6 3519 3520 C 1.046372 1.628862 -0.097492 17 3521 H 1.965594 1.040591 -0.275400 18 3522 H 0.887419 2.200957 -1.033517 19 3523 O 1.325493 2.455433 1.013642 20 3524 H 0.550225 3.035628 1.149381 21 3525 H_L 0.218268 0.916414 0.069675 15 3526 using old esp charges 3527 using old esp charges 3528------------------------------------------------------------------------ 3529 QM/MM Energy 3530------------------------------------------------------------------------ 3531 quantum energy -0.007088453 (-.186107E+02 kjoule/mol) 3532 quantum energy adjusted -0.007088453 (-.186107E+02 kjoule/mol) 3533 quantum energy internal 0.171770736 (0.450984E+03 kjoule/mol) 3534 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 3535 Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) 3536 classical energy 0.697230130 (0.183058E+04 kjoule/mol) 3537 total qmmm energy 0.690141677 (0.181197E+04 kjoule/mol) 3538------------------------------------------------------------------------ 3539 3540 3541At iterate 2 f= 6.90142D-01 |proj g|= 1.25686D-02 3542 3543 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3544 ---- ---------------- -------- -------- -------- -------- -------- -------- 3545@ 2 0.69014168 -1.2D-03 0.01257 0.00346 0.00515 0.02380 39.7 3546 3547 3548 Total number of active Bq charges 28 3549 frozen_density,esp T T 3550 6 3551 3552 C 1.046372 1.628862 -0.097492 17 3553 H 1.965594 1.040591 -0.275400 18 3554 H 0.887419 2.200957 -1.033517 19 3555 O 1.325493 2.455433 1.013642 20 3556 H 0.550225 3.035628 1.149381 21 3557 H_L 0.218268 0.916414 0.069675 15 3558 using old esp charges 3559 using old esp charges 3560------------------------------------------------------------------------ 3561 QM/MM Energy 3562------------------------------------------------------------------------ 3563 quantum energy -0.007139970 (-.187460E+02 kjoule/mol) 3564 quantum energy adjusted -0.007139970 (-.187460E+02 kjoule/mol) 3565 quantum energy internal 0.171719219 (0.450849E+03 kjoule/mol) 3566 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 3567 Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) 3568 classical energy 0.692856036 (0.181909E+04 kjoule/mol) 3569 total qmmm energy 0.685716066 (0.180035E+04 kjoule/mol) 3570------------------------------------------------------------------------ 3571 3572 3573At iterate 3 f= 6.85716D-01 |proj g|= 1.82109D-02 3574 3575 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3576 ---- ---------------- -------- -------- -------- -------- -------- -------- 3577@ 3 0.68571607 -4.4D-03 0.01821 0.00491 0.03885 0.18613 39.7 3578 3579 3580 Total number of active Bq charges 28 3581 frozen_density,esp T T 3582 6 3583 3584 C 1.046372 1.628862 -0.097492 17 3585 H 1.965594 1.040591 -0.275400 18 3586 H 0.887419 2.200957 -1.033517 19 3587 O 1.325493 2.455433 1.013642 20 3588 H 0.550225 3.035628 1.149381 21 3589 H_L 0.218268 0.916414 0.069675 15 3590 using old esp charges 3591 using old esp charges 3592------------------------------------------------------------------------ 3593 QM/MM Energy 3594------------------------------------------------------------------------ 3595 quantum energy -0.007045586 (-.184982E+02 kjoule/mol) 3596 quantum energy adjusted -0.007045586 (-.184982E+02 kjoule/mol) 3597 quantum energy internal 0.171813603 (0.451097E+03 kjoule/mol) 3598 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 3599 Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) 3600 classical energy 0.693219282 (0.182005E+04 kjoule/mol) 3601 total qmmm energy 0.686173696 (0.180155E+04 kjoule/mol) 3602------------------------------------------------------------------------ 3603 3604 Total number of active Bq charges 28 3605 frozen_density,esp T T 3606 6 3607 3608 C 1.046372 1.628862 -0.097492 17 3609 H 1.965594 1.040591 -0.275400 18 3610 H 0.887419 2.200957 -1.033517 19 3611 O 1.325493 2.455433 1.013642 20 3612 H 0.550225 3.035628 1.149381 21 3613 H_L 0.218268 0.916414 0.069675 15 3614 using old esp charges 3615 using old esp charges 3616------------------------------------------------------------------------ 3617 QM/MM Energy 3618------------------------------------------------------------------------ 3619 quantum energy -0.007097982 (-.186358E+02 kjoule/mol) 3620 quantum energy adjusted -0.007097982 (-.186358E+02 kjoule/mol) 3621 quantum energy internal 0.171761207 (0.450959E+03 kjoule/mol) 3622 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 3623 Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) 3624 classical energy 0.691395801 (0.181526E+04 kjoule/mol) 3625 total qmmm energy 0.684297819 (0.179662E+04 kjoule/mol) 3626------------------------------------------------------------------------ 3627 3628 3629At iterate 4 f= 6.84298D-01 |proj g|= 1.71809D-02 3630 3631 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3632 ---- ---------------- -------- -------- -------- -------- -------- -------- 3633@ 4 0.68429782 -1.4D-03 0.01718 0.00433 0.01398 0.05836 39.7 3634 3635 3636 Total number of active Bq charges 28 3637 frozen_density,esp T T 3638 6 3639 3640 C 1.046372 1.628862 -0.097492 17 3641 H 1.965594 1.040591 -0.275400 18 3642 H 0.887419 2.200957 -1.033517 19 3643 O 1.325493 2.455433 1.013642 20 3644 H 0.550225 3.035628 1.149381 21 3645 H_L 0.218268 0.916414 0.069675 15 3646 using old esp charges 3647 using old esp charges 3648------------------------------------------------------------------------ 3649 QM/MM Energy 3650------------------------------------------------------------------------ 3651 quantum energy -0.007117557 (-.186871E+02 kjoule/mol) 3652 quantum energy adjusted -0.007117557 (-.186871E+02 kjoule/mol) 3653 quantum energy internal 0.171741632 (0.450908E+03 kjoule/mol) 3654 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 3655 Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) 3656 classical energy 0.690285514 (0.181234E+04 kjoule/mol) 3657 total qmmm energy 0.683167957 (0.179366E+04 kjoule/mol) 3658------------------------------------------------------------------------ 3659 3660 3661At iterate 5 f= 6.83168D-01 |proj g|= 9.51755D-03 3662 3663 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 3664 ---- ---------------- -------- -------- -------- -------- -------- -------- 3665@ 5 0.68316796 -1.1D-03 0.00952 0.00337 0.00702 0.02240 39.7 3666 3667 3668@ 3669@ Optimizing solvent region with sd 3670@ and esp fitted charges for the qm region 3671@ 3672 3673@ Step Energy Delta E SGrms WGrms Xmax 3674@ ---- ---------------- -------- -------- -------- -------- 3675 Total number of active Bq charges 12 3676 frozen_density,esp T T 3677 6 3678 3679 C 1.046372 1.628862 -0.097492 17 3680 H 1.965594 1.040591 -0.275400 18 3681 H 0.887419 2.200957 -1.033517 19 3682 O 1.325493 2.455433 1.013642 20 3683 H 0.550225 3.035628 1.149381 21 3684 H_L 0.218268 0.916414 0.069675 15 3685 using old esp charges 3686 using old esp charges 3687------------------------------------------------------------------------ 3688 QM/MM Energy 3689------------------------------------------------------------------------ 3690 quantum energy 0.002845874 (0.747184E+01 kjoule/mol) 3691 quantum energy adjusted 0.002845874 (0.747184E+01 kjoule/mol) 3692 quantum energy internal 0.181705063 (0.477067E+03 kjoule/mol) 3693 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 3694 Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) 3695 classical energy 0.690090483 (0.181183E+04 kjoule/mol) 3696 total qmmm energy 0.692936357 (0.181930E+04 kjoule/mol) 3697------------------------------------------------------------------------ 3698 3699 Total number of active Bq charges 12 3700 frozen_density,esp T T 3701 6 3702 3703 C 1.046372 1.628862 -0.097492 17 3704 H 1.965594 1.040591 -0.275400 18 3705 H 0.887419 2.200957 -1.033517 19 3706 O 1.325493 2.455433 1.013642 20 3707 H 0.550225 3.035628 1.149381 21 3708 H_L 0.218268 0.916414 0.069675 15 3709 using old esp charges 3710 using old esp charges 3711------------------------------------------------------------------------ 3712 QM/MM Energy 3713------------------------------------------------------------------------ 3714 quantum energy 0.002859489 (0.750759E+01 kjoule/mol) 3715 quantum energy adjusted 0.002859489 (0.750759E+01 kjoule/mol) 3716 quantum energy internal 0.181718677 (0.477102E+03 kjoule/mol) 3717 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 3718 Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) 3719 classical energy 0.689599699 (0.181054E+04 kjoule/mol) 3720 total qmmm energy 0.692459188 (0.181805E+04 kjoule/mol) 3721------------------------------------------------------------------------ 3722 3723@ 1 0.69245919 -4.8D-04 0.00000 0.01863 0.03522 3724 Total number of active Bq charges 12 3725 frozen_density,esp T T 3726 6 3727 3728 C 1.046372 1.628862 -0.097492 17 3729 H 1.965594 1.040591 -0.275400 18 3730 H 0.887419 2.200957 -1.033517 19 3731 O 1.325493 2.455433 1.013642 20 3732 H 0.550225 3.035628 1.149381 21 3733 H_L 0.218268 0.916414 0.069675 15 3734 using old esp charges 3735 using old esp charges 3736------------------------------------------------------------------------ 3737 QM/MM Energy 3738------------------------------------------------------------------------ 3739 quantum energy 0.002869519 (0.753392E+01 kjoule/mol) 3740 quantum energy adjusted 0.002869519 (0.753392E+01 kjoule/mol) 3741 quantum energy internal 0.181728708 (0.477129E+03 kjoule/mol) 3742 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 3743 Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) 3744 classical energy 0.689084986 (0.180919E+04 kjoule/mol) 3745 total qmmm energy 0.691954505 (0.181673E+04 kjoule/mol) 3746------------------------------------------------------------------------ 3747 3748@ 2 0.69195450 -5.0D-04 0.00000 0.01865 0.04046 3749 Total number of active Bq charges 12 3750 frozen_density,esp T T 3751 6 3752 3753 C 1.046372 1.628862 -0.097492 17 3754 H 1.965594 1.040591 -0.275400 18 3755 H 0.887419 2.200957 -1.033517 19 3756 O 1.325493 2.455433 1.013642 20 3757 H 0.550225 3.035628 1.149381 21 3758 H_L 0.218268 0.916414 0.069675 15 3759 using old esp charges 3760 using old esp charges 3761------------------------------------------------------------------------ 3762 QM/MM Energy 3763------------------------------------------------------------------------ 3764 quantum energy 0.002873785 (0.754512E+01 kjoule/mol) 3765 quantum energy adjusted 0.002873785 (0.754512E+01 kjoule/mol) 3766 quantum energy internal 0.181732973 (0.477140E+03 kjoule/mol) 3767 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 3768 Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) 3769 classical energy 0.688557583 (0.180781E+04 kjoule/mol) 3770 total qmmm energy 0.691431367 (0.181535E+04 kjoule/mol) 3771------------------------------------------------------------------------ 3772 3773@ 3 0.69143137 -5.2D-04 0.00000 0.01868 0.04610 3774 Total number of active Bq charges 12 3775 frozen_density,esp T T 3776 6 3777 3778 C 1.046372 1.628862 -0.097492 17 3779 H 1.965594 1.040591 -0.275400 18 3780 H 0.887419 2.200957 -1.033517 19 3781 O 1.325493 2.455433 1.013642 20 3782 H 0.550225 3.035628 1.149381 21 3783 H_L 0.218268 0.916414 0.069675 15 3784 using old esp charges 3785 using old esp charges 3786------------------------------------------------------------------------ 3787 QM/MM Energy 3788------------------------------------------------------------------------ 3789 quantum energy 0.002869661 (0.753429E+01 kjoule/mol) 3790 quantum energy adjusted 0.002869661 (0.753429E+01 kjoule/mol) 3791 quantum energy internal 0.181728850 (0.477129E+03 kjoule/mol) 3792 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 3793 Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) 3794 classical energy 0.688031633 (0.180643E+04 kjoule/mol) 3795 total qmmm energy 0.690901294 (0.181396E+04 kjoule/mol) 3796------------------------------------------------------------------------ 3797 3798@ 4 0.69090129 -5.3D-04 0.00000 0.01871 0.05203 3799 Total number of active Bq charges 12 3800 frozen_density,esp T T 3801 6 3802 3803 C 1.046372 1.628862 -0.097492 17 3804 H 1.965594 1.040591 -0.275400 18 3805 H 0.887419 2.200957 -1.033517 19 3806 O 1.325493 2.455433 1.013642 20 3807 H 0.550225 3.035628 1.149381 21 3808 H_L 0.218268 0.916414 0.069675 15 3809 using old esp charges 3810 using old esp charges 3811------------------------------------------------------------------------ 3812 QM/MM Energy 3813------------------------------------------------------------------------ 3814 quantum energy 0.002854206 (0.749372E+01 kjoule/mol) 3815 quantum energy adjusted 0.002854206 (0.749372E+01 kjoule/mol) 3816 quantum energy internal 0.181713395 (0.477089E+03 kjoule/mol) 3817 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 3818 Bq-electron energy -0.178859189 (-.469595E+03 kjoule/mol) 3819 classical energy 0.687523188 (0.180509E+04 kjoule/mol) 3820 total qmmm energy 0.690377393 (0.181259E+04 kjoule/mol) 3821------------------------------------------------------------------------ 3822 3823@ 5 0.69037739 -5.2D-04 0.00000 0.01874 0.05807 3824 Total number of active Bq charges 41 3825 frozen_density,esp T T 3826 disabling frozen_density,esp due to active qm atoms 3827 6 3828 3829 C 1.046372 1.628862 -0.097492 17 3830 H 1.965594 1.040591 -0.275400 18 3831 H 0.887419 2.200957 -1.033517 19 3832 O 1.325493 2.455433 1.013642 20 3833 H 0.550225 3.035628 1.149381 21 3834 H_L 0.218268 0.916414 0.069675 15 3835 3836 NWChem DFT Module 3837 ----------------- 3838 3839 3840 3841 Nuclear repulsion energy = 40.175141939791700 3842 Bq nuclear interaction energy = 0.19402752015727015 3843 Caching 1-el integrals 3844 Nuclear repulsion energy = 40.175141939791700 3845 Bq nuclear interaction energy = 0.19402752015727015 3846 Nuclear repulsion energy = 40.175141939791700 3847 Bq nuclear interaction energy = 0.19402752015727015 3848 Time after variat. SCF: 39.8 3849 Time prior to 1st pass: 39.8 3850 Nuclear repulsion energy = 40.175141939791700 3851 Bq nuclear interaction energy = 0.19402752015727015 3852 Nuclear repulsion energy = 40.175141939791700 3853 Bq nuclear interaction energy = 0.19402752015727015 3854 Nuclear repulsion energy = 40.175141939791700 3855 Bq nuclear interaction energy = 0.19402752015727015 3856 Nuclear repulsion energy = 40.175141939791700 3857 Bq nuclear interaction energy = 0.19402752015727015 3858 Nuclear repulsion energy = 40.175141939791700 3859 Bq nuclear interaction energy = 0.19402752015727015 3860 3861 3862 Total DFT energy = -114.789226085794 3863 One electron energy = -236.941626001981 3864 Coulomb energy = 96.294496081969 3865 Exchange-Corr. energy = -14.511265625730 3866 Nuclear repulsion energy = 40.369169459949 3867 3868 Numeric. integr. density = 17.999997174725 3869 3870 Total iterative time = 0.9s 3871 3872 3873 Nuclear repulsion energy = 40.175141939791700 3874 Bq nuclear interaction energy = 0.19402752015727015 3875 Bq nuclear interaction energy = 0.19402752015727015 3876@------------------------------------------------------------------------ 3877@ QM/MM Energy 3878@------------------------------------------------------------------------ 3879@ quantum energy -114.789226086 (-.301379E+06 kjoule/mol) 3880@ quantum energy adjusted -114.789226086 (-.301379E+06 kjoule/mol) 3881@ quantum energy internal -114.772884550 (-.301336E+06 kjoule/mol) 3882@ Bq-nuclear energy 0.194027520 (0.509419E+03 kjoule/mol) 3883@ Bq-electron energy -0.210369056 (-.552324E+03 kjoule/mol) 3884@ classical energy 0.687523188 (0.180509E+04 kjoule/mol) 3885@ total qmmm energy -114.101702898 (-.299574E+06 kjoule/mol) 3886@------------------------------------------------------------------------ 3887 3888@ ncycle = 3 3889@ 3890@ 3891@ Optimizing qmlink region with bfgs 3892@ 3893 6 3894 3895 C 1.046372 1.628862 -0.097492 17 3896 H 1.965594 1.040591 -0.275400 18 3897 H 0.887419 2.200957 -1.033517 19 3898 O 1.325493 2.455433 1.013642 20 3899 H 0.550225 3.035628 1.149381 21 3900 C -0.121617 0.623999 0.138287 15 3901 3902 3903 NWChem Geometry Optimization 3904 ---------------------------- 3905 3906 3907 maximum gradient threshold (gmax) = 0.000450 3908 rms gradient threshold (grms) = 0.000300 3909 maximum cartesian step threshold (xmax) = 0.001800 3910 rms cartesian step threshold (xrms) = 0.001200 3911 fixed trust radius (trust) = 0.300000 3912 maximum step size to saddle (sadstp) = 0.100000 3913 energy precision (eprec) = 5.0D-06 3914 maximum number of steps (nptopt) = 5 3915 initial hessian option (inhess) = 0 3916 line search option (linopt) = 1 3917 hessian update option (modupd) = 1 3918 saddle point option (modsad) = 0 3919 initial eigen-mode to follow (moddir) = 0 3920 initial variable to follow (vardir) = 0 3921 follow first negative mode (firstneg) = T 3922 apply conjugacy (opcg) = F 3923 source of zmatrix = 3924 3925 3926 ------------------- 3927 Energy Minimization 3928 ------------------- 3929 3930 3931 Using old Hessian from previous optimization 3932 3933 -------- 3934 Step 0 3935 -------- 3936 3937 3938 Geometry "geometry" -> "geometry" 3939 --------------------------------- 3940 3941 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 3942 3943 No. Tag Charge X Y Z 3944 ---- ---------------- ---------- -------------- -------------- -------------- 3945 1 C 6.0000 1.04637162 1.62886163 -0.09749189 3946 2 H 1.0000 1.96559369 1.04059092 -0.27539974 3947 3 H 1.0000 0.88741904 2.20095663 -1.03351664 3948 4 O 8.0000 1.32549252 2.45543280 1.01364225 3949 5 H 1.0000 0.55022528 3.03562763 1.14938122 3950 6 C -0.0249 -0.12161725 0.62399929 0.13828702 3951 3952 Atomic Mass 3953 ----------- 3954 3955 C 12.000000 3956 H 1.007825 3957 O 15.994910 3958 3959 3960 Effective nuclear repulsion energy (a.u.) 34.3859039516 3961 3962 Nuclear Dipole moment (a.u.) 3963 ---------------------------- 3964 X Y Z 3965 ---------------- ---------------- ---------------- 3966 38.3395849821 67.4221535699 13.9106663846 3967 3968 Total number of active Bq charges 1 3969 frozen_density,esp T T 3970 disabling frozen_density,esp due to active qm atoms 3971 6 3972 3973 C 1.046372 1.628862 -0.097492 17 3974 H 1.965594 1.040591 -0.275400 18 3975 H 0.887419 2.200957 -1.033517 19 3976 O 1.325493 2.455433 1.013642 20 3977 H 0.550225 3.035628 1.149381 21 3978 H_L 0.218268 0.916414 0.069675 15 3979 3980 NWChem DFT Module 3981 ----------------- 3982 3983 3984 3985 Nuclear repulsion energy = 40.175141939791708 3986 Bq nuclear interaction energy = 0.19402752015727015 3987 Caching 1-el integrals 3988 Nuclear repulsion energy = 40.175141939791708 3989 Bq nuclear interaction energy = 0.19402752015727015 3990 Nuclear repulsion energy = 40.175141939791708 3991 Bq nuclear interaction energy = 0.19402752015727015 3992 Time after variat. SCF: 40.8 3993 Time prior to 1st pass: 40.8 3994mpirun: Forwarding signal 20 to job 3995mpirun: Forwarding signal 18 to job 3996 Nuclear repulsion energy = 40.175141939791708 3997 Bq nuclear interaction energy = 0.19402752015727015 3998 Nuclear repulsion energy = 40.175141939791708 3999 Bq nuclear interaction energy = 0.19402752015727015 4000 Nuclear repulsion energy = 40.175141939791708 4001 Bq nuclear interaction energy = 0.19402752015727015 4002 4003 4004 Total DFT energy = -114.789226097957 4005 One electron energy = -236.942415108878 4006 Coulomb energy = 96.295365828046 4007 Exchange-Corr. energy = -14.511346277074 4008 Nuclear repulsion energy = 40.369169459949 4009 4010 Numeric. integr. density = 17.999997174752 4011 4012 Total iterative time = 12.6s 4013 4014 4015 Nuclear repulsion energy = 40.175141939791708 4016 Bq nuclear interaction energy = 0.19402752015727015 4017 4018 4019 DFT ENERGY GRADIENTS 4020 4021 atom coordinates gradient 4022 x y z x y z 4023 1 C 1.977356 3.078102 -0.184233 -0.015070 -0.008086 0.002097 4024 2 H 3.714433 1.966432 -0.520430 0.002806 0.002645 0.000910 4025 3 H 1.676979 4.159205 -1.953063 0.001016 -0.001138 0.000585 4026 4 O 2.504818 4.640095 1.915506 0.004869 0.005413 -0.002430 4027 5 H 1.039775 5.736504 2.172016 -0.000604 0.000207 0.000518 4028 6 H_L 0.412466 1.731772 0.131667 0.021848 0.018686 -0.010299 4029 4030 Bq nuclear interaction energy = 0.19402752015727015 4031 Calculating forces on classical charges 4032 --------------------------------------- 4033 Total number of charges 1 4034 NWChem Property Module 4035 ---------------------- 4036 4037 4038 scftyp:RHF 4039 theory:dft 4040------------------------------------------------------------------------ 4041 QM/MM Energy 4042------------------------------------------------------------------------ 4043 quantum energy -114.789226098 (-.301379E+06 kjoule/mol) 4044 quantum energy adjusted -114.789226098 (-.301379E+06 kjoule/mol) 4045 quantum energy internal -114.772884110 (-.301336E+06 kjoule/mol) 4046 Bq-nuclear energy 0.194027520 (0.509419E+03 kjoule/mol) 4047 Bq-electron energy -0.210369508 (-.552325E+03 kjoule/mol) 4048 classical energy 0.687523188 (0.180509E+04 kjoule/mol) 4049 total qmmm energy -114.101702910 (-.299574E+06 kjoule/mol) 4050------------------------------------------------------------------------ 4051 4052 4053@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4054@ ---- ---------------- -------- -------- -------- -------- -------- -------- 4055@ 0 -114.10170291 0.0D+00 0.04459 0.01117 0.00000 0.00000 54.2 4056 4057 4058 Restricting large step in mode 1 eval= 4.5D-03 step= 5.4D-01 new= 3.0D-01 4059 Total number of active Bq charges 41 4060 frozen_density,esp T T 4061 disabling frozen_density,esp due to active qm atoms 4062 6 4063 4064 C 1.086110 1.644380 -0.075863 17 4065 H 1.986297 1.039044 -0.301627 18 4066 H 0.907561 2.264147 -0.992763 19 4067 O 1.409919 2.433634 1.051850 20 4068 H 0.665334 3.059198 1.166935 21 4069 H_L 0.243439 0.949501 0.077690 15 4070 4071 NWChem DFT Module 4072 ----------------- 4073 4074 4075 4076 Nuclear repulsion energy = 40.114463387137974 4077 Bq nuclear interaction energy = 0.19891243772104639 4078 Caching 1-el integrals 4079 Nuclear repulsion energy = 40.114463387137974 4080 Bq nuclear interaction energy = 0.19891243772104639 4081 Nuclear repulsion energy = 40.114463387137974 4082 Bq nuclear interaction energy = 0.19891243772104639 4083 Time after variat. SCF: 54.2 4084 Time prior to 1st pass: 54.2 4085 Nuclear repulsion energy = 40.114463387137974 4086 Bq nuclear interaction energy = 0.19891243772104639 4087 Nuclear repulsion energy = 40.114463387137974 4088 Bq nuclear interaction energy = 0.19891243772104639 4089 Nuclear repulsion energy = 40.114463387137974 4090 Bq nuclear interaction energy = 0.19891243772104639 4091 Nuclear repulsion energy = 40.114463387137974 4092 Bq nuclear interaction energy = 0.19891243772104639 4093 Nuclear repulsion energy = 40.114463387137974 4094 Bq nuclear interaction energy = 0.19891243772104639 4095 Nuclear repulsion energy = 40.114463387137974 4096 Bq nuclear interaction energy = 0.19891243772104639 4097 Nuclear repulsion energy = 40.114463387137974 4098 Bq nuclear interaction energy = 0.19891243772104639 4099 4100 4101 Total DFT energy = -114.789727757407 4102 One electron energy = -236.828591234441 4103 Coulomb energy = 96.231618817419 4104 Exchange-Corr. energy = -14.506131165244 4105 Nuclear repulsion energy = 40.313375824859 4106 4107 Numeric. integr. density = 17.999999534444 4108 4109 Total iterative time = 1.3s 4110 4111 4112 Nuclear repulsion energy = 40.114463387137974 4113 Bq nuclear interaction energy = 0.19891243772104639 4114 Bq nuclear interaction energy = 0.19891243772104639 4115------------------------------------------------------------------------ 4116 QM/MM Energy 4117------------------------------------------------------------------------ 4118 quantum energy -114.789727757 (-.301380E+06 kjoule/mol) 4119 quantum energy adjusted -114.789727757 (-.301380E+06 kjoule/mol) 4120 quantum energy internal -114.772760298 (-.301336E+06 kjoule/mol) 4121 Bq-nuclear energy 0.198912438 (0.522245E+03 kjoule/mol) 4122 Bq-electron energy -0.215879897 (-.566793E+03 kjoule/mol) 4123 classical energy 0.685739912 (0.180041E+04 kjoule/mol) 4124 total qmmm energy -114.103987846 (-.299580E+06 kjoule/mol) 4125------------------------------------------------------------------------ 4126 4127 Line search: 4128 step= 1.00 grad=-3.9D-03 hess= 1.6D-03 energy= -114.103988 mode=downhill 4129 new step= 1.20 predicted energy= -114.104050 4130 4131 -------- 4132 Step 1 4133 -------- 4134 4135 4136 Geometry "geometry" -> "geometry" 4137 --------------------------------- 4138 4139 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4140 4141 No. Tag Charge X Y Z 4142 ---- ---------------- ---------- -------------- -------------- -------------- 4143 1 C 6.0000 1.09386228 1.64740738 -0.07164357 4144 2 H 1.0000 1.99033629 1.03874238 -0.30674324 4145 3 H 1.0000 0.91149002 2.27647537 -0.98481253 4146 4 O 8.0000 1.42639046 2.42938174 1.05930447 4147 5 H 1.0000 0.68779125 3.06379599 1.17035978 4148 6 C -0.0249 -0.09868039 0.67215919 0.14118684 4149 4150 Atomic Mass 4151 ----------- 4152 4153 C 12.000000 4154 H 1.007825 4155 O 15.994910 4156 4157 4158 Effective nuclear repulsion energy (a.u.) 34.3064586663 4159 4160 Nuclear Dipole moment (a.u.) 4161 ---------------------------- 4162 X Y Z 4163 ---------------- ---------------- ---------------- 4164 40.7545338385 67.4287778473 14.9663705451 4165 4166 Total number of active Bq charges 41 4167 frozen_density,esp T T 4168 disabling frozen_density,esp due to active qm atoms 4169 6 4170 4171 C 1.093862 1.647407 -0.071644 17 4172 H 1.990336 1.038742 -0.306743 18 4173 H 0.911490 2.276475 -0.984813 19 4174 O 1.426390 2.429382 1.059304 20 4175 H 0.687791 3.063796 1.170360 21 4176 H_L 0.248350 0.955956 0.079253 15 4177 4178 NWChem DFT Module 4179 ----------------- 4180 4181 4182 4183 Nuclear repulsion energy = 40.093400523860424 4184 Bq nuclear interaction energy = 0.20000068647829664 4185 Caching 1-el integrals 4186 Nuclear repulsion energy = 40.093400523860424 4187 Bq nuclear interaction energy = 0.20000068647829664 4188 Nuclear repulsion energy = 40.093400523860424 4189 Bq nuclear interaction energy = 0.20000068647829664 4190 Time after variat. SCF: 55.6 4191 Time prior to 1st pass: 55.6 4192 Nuclear repulsion energy = 40.093400523860424 4193 Bq nuclear interaction energy = 0.20000068647829664 4194 Nuclear repulsion energy = 40.093400523860424 4195 Bq nuclear interaction energy = 0.20000068647829664 4196 Nuclear repulsion energy = 40.093400523860424 4197 Bq nuclear interaction energy = 0.20000068647829664 4198 Nuclear repulsion energy = 40.093400523860424 4199 Bq nuclear interaction energy = 0.20000068647829664 4200 Nuclear repulsion energy = 40.093400523860424 4201 Bq nuclear interaction energy = 0.20000068647829664 4202 Nuclear repulsion energy = 40.093400523860424 4203 Bq nuclear interaction energy = 0.20000068647829664 4204 4205 4206 Total DFT energy = -114.789760678610 4207 One electron energy = -236.789043934068 4208 Coulomb energy = 96.210472286080 4209 Exchange-Corr. energy = -14.504590240962 4210 Nuclear repulsion energy = 40.293401210339 4211 4212 Numeric. integr. density = 17.999999973676 4213 4214 Total iterative time = 1.1s 4215 4216 4217 Nuclear repulsion energy = 40.093400523860424 4218 Bq nuclear interaction energy = 0.20000068647829664 4219 4220 4221 DFT ENERGY GRADIENTS 4222 4223 atom coordinates gradient 4224 x y z x y z 4225 1 C 2.067100 3.113149 -0.135387 -0.016419 -0.012661 0.011351 4226 2 H 3.761190 1.962938 -0.579661 0.004163 0.000905 0.000480 4227 3 H 1.722466 4.301915 -1.861026 -0.001921 0.004459 -0.006039 4228 4 O 2.695487 4.590866 2.001795 0.008780 0.004911 -0.000762 4229 5 H 1.299737 5.789735 2.211659 -0.002681 0.000611 -0.001196 4230 6 H_L 0.469313 1.806496 0.149767 0.023603 0.019091 -0.011453 4231 4232 Bq nuclear interaction energy = 0.20000068647829664 4233 Calculating forces on classical charges 4234 --------------------------------------- 4235 Total number of charges 41 4236 NWChem Property Module 4237 ---------------------- 4238 4239 4240 scftyp:RHF 4241 theory:dft 4242------------------------------------------------------------------------ 4243 QM/MM Energy 4244------------------------------------------------------------------------ 4245 quantum energy -114.789760679 (-.301381E+06 kjoule/mol) 4246 quantum energy adjusted -114.789760679 (-.301381E+06 kjoule/mol) 4247 quantum energy internal -114.772675408 (-.301336E+06 kjoule/mol) 4248 Bq-nuclear energy 0.200000686 (0.525102E+03 kjoule/mol) 4249 Bq-electron energy -0.217085957 (-.569959E+03 kjoule/mol) 4250 classical energy 0.685723430 (0.180037E+04 kjoule/mol) 4251 total qmmm energy -114.104037249 (-.299580E+06 kjoule/mol) 4252------------------------------------------------------------------------ 4253 4254 4255 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4256 ---- ---------------- -------- -------- -------- -------- -------- -------- 4257@ 1 -114.10403725 -2.3D-03 0.00971 0.00414 0.09907 0.25996 57.5 4258 4259 4260 Total number of active Bq charges 41 4261 frozen_density,esp T T 4262 disabling frozen_density,esp due to active qm atoms 4263 6 4264 4265 C 1.097829 1.650291 -0.078965 17 4266 H 1.991881 1.046543 -0.317159 18 4267 H 0.919141 2.272509 -0.987102 19 4268 O 1.430513 2.427705 1.051252 20 4269 H 0.701890 3.063300 1.180554 21 4270 H_L 0.254847 0.958537 0.075975 15 4271 4272 NWChem DFT Module 4273 ----------------- 4274 4275 4276 4277 Nuclear repulsion energy = 40.201498423410584 4278 Bq nuclear interaction energy = 0.19716530963279871 4279 Caching 1-el integrals 4280 Nuclear repulsion energy = 40.201498423410584 4281 Bq nuclear interaction energy = 0.19716530963279871 4282 Nuclear repulsion energy = 40.201498423410584 4283 Bq nuclear interaction energy = 0.19716530963279871 4284 Time after variat. SCF: 57.6 4285 Time prior to 1st pass: 57.6 4286 Nuclear repulsion energy = 40.201498423410584 4287 Bq nuclear interaction energy = 0.19716530963279871 4288 Nuclear repulsion energy = 40.201498423410584 4289 Bq nuclear interaction energy = 0.19716530963279871 4290 Nuclear repulsion energy = 40.201498423410584 4291 Bq nuclear interaction energy = 0.19716530963279871 4292 Nuclear repulsion energy = 40.201498423410584 4293 Bq nuclear interaction energy = 0.19716530963279871 4294 Nuclear repulsion energy = 40.201498423410584 4295 Bq nuclear interaction energy = 0.19716530963279871 4296 Nuclear repulsion energy = 40.201498423410584 4297 Bq nuclear interaction energy = 0.19716530963279871 4298 4299 4300 Total DFT energy = -114.789936837826 4301 One electron energy = -236.994705251620 4302 Coulomb energy = 96.318610709880 4303 Exchange-Corr. energy = -14.512506029129 4304 Nuclear repulsion energy = 40.398663733043 4305 4306 Numeric. integr. density = 17.999999480050 4307 4308 Total iterative time = 1.1s 4309 4310 4311 Nuclear repulsion energy = 40.201498423410584 4312 Bq nuclear interaction energy = 0.19716530963279871 4313 Bq nuclear interaction energy = 0.19716530963279871 4314------------------------------------------------------------------------ 4315 QM/MM Energy 4316------------------------------------------------------------------------ 4317 quantum energy -114.789936838 (-.301381E+06 kjoule/mol) 4318 quantum energy adjusted -114.789936838 (-.301381E+06 kjoule/mol) 4319 quantum energy internal -114.772810214 (-.301336E+06 kjoule/mol) 4320 Bq-nuclear energy 0.197165310 (0.517658E+03 kjoule/mol) 4321 Bq-electron energy -0.214291933 (-.562623E+03 kjoule/mol) 4322 classical energy 0.685654565 (0.180019E+04 kjoule/mol) 4323 total qmmm energy -114.104282273 (-.299581E+06 kjoule/mol) 4324------------------------------------------------------------------------ 4325 4326 Line search: 4327 step= 1.00 grad=-4.0D-04 hess= 1.6D-04 energy= -114.104282 mode=downhill 4328 new step= 1.27 predicted energy= -114.104294 4329 4330 -------- 4331 Step 2 4332 -------- 4333 4334 4335 Geometry "geometry" -> "geometry" 4336 --------------------------------- 4337 4338 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4339 4340 No. Tag Charge X Y Z 4341 ---- ---------------- ---------- -------------- -------------- -------------- 4342 1 C 6.0000 1.09889236 1.65106346 -0.08092796 4343 2 H 1.0000 1.99229546 1.04863363 -0.31995063 4344 3 H 1.0000 0.92119129 2.27144588 -0.98771549 4345 4 O 8.0000 1.43161772 2.42725532 1.04909295 4346 5 H 1.0000 0.70566940 3.06316715 1.18328639 4347 6 C -0.0249 -0.08912361 0.67527481 0.13913354 4348 4349 Atomic Mass 4350 ----------- 4351 4352 C 12.000000 4353 H 1.007825 4354 O 15.994910 4355 4356 4357 Effective nuclear repulsion energy (a.u.) 34.4303324152 4358 4359 Nuclear Dipole moment (a.u.) 4360 ---------------------------- 4361 X Y Z 4362 ---------------- ---------------- ---------------- 4363 40.9459613882 67.4459373979 14.7008052373 4364 4365 Total number of active Bq charges 41 4366 frozen_density,esp T T 4367 disabling frozen_density,esp due to active qm atoms 4368 6 4369 4370 C 1.098892 1.651063 -0.080928 17 4371 H 1.992295 1.048634 -0.319951 18 4372 H 0.921191 2.271446 -0.987715 19 4373 O 1.431618 2.427255 1.049093 20 4374 H 0.705669 3.063167 1.183286 21 4375 H_L 0.256589 0.959229 0.075096 15 4376 4377 NWChem DFT Module 4378 ----------------- 4379 4380 4381 4382 Nuclear repulsion energy = 40.230234841456785 4383 Bq nuclear interaction energy = 0.19640360588078531 4384 Caching 1-el integrals 4385 Nuclear repulsion energy = 40.230234841456785 4386 Bq nuclear interaction energy = 0.19640360588078531 4387 Nuclear repulsion energy = 40.230234841456785 4388 Bq nuclear interaction energy = 0.19640360588078531 4389 Time after variat. SCF: 58.7 4390 Time prior to 1st pass: 58.7 4391 Nuclear repulsion energy = 40.230234841456785 4392 Bq nuclear interaction energy = 0.19640360588078531 4393 Nuclear repulsion energy = 40.230234841456785 4394 Bq nuclear interaction energy = 0.19640360588078531 4395 Nuclear repulsion energy = 40.230234841456785 4396 Bq nuclear interaction energy = 0.19640360588078531 4397 Nuclear repulsion energy = 40.230234841456785 4398 Bq nuclear interaction energy = 0.19640360588078531 4399 Nuclear repulsion energy = 40.230234841456785 4400 Bq nuclear interaction energy = 0.19640360588078531 4401 4402 4403 Total DFT energy = -114.789947202786 4404 One electron energy = -237.050109125277 4405 Coulomb energy = 96.348240607436 4406 Exchange-Corr. energy = -14.514717132283 4407 Nuclear repulsion energy = 40.426638447338 4408 4409 Numeric. integr. density = 17.999999346822 4410 4411 Total iterative time = 0.9s 4412 4413 4414 Nuclear repulsion energy = 40.230234841456785 4415 Bq nuclear interaction energy = 0.19640360588078531 4416 4417 4418 DFT ENERGY GRADIENTS 4419 4420 atom coordinates gradient 4421 x y z x y z 4422 1 C 2.076605 3.120058 -0.152932 -0.014600 -0.011076 0.007348 4423 2 H 3.764892 1.981630 -0.604619 0.001605 0.003117 0.000486 4424 3 H 1.740799 4.292410 -1.866512 -0.000015 0.000505 -0.001410 4425 4 O 2.705365 4.586847 1.982498 0.002500 0.006623 -0.003119 4426 5 H 1.333522 5.788547 2.236087 0.001833 -0.001746 -0.000031 4427 6 H_L 0.484883 1.812681 0.141910 0.024380 0.019946 -0.010897 4428 4429 Bq nuclear interaction energy = 0.19640360588078531 4430 Calculating forces on classical charges 4431 --------------------------------------- 4432 Total number of charges 41 4433 NWChem Property Module 4434 ---------------------- 4435 4436 4437 scftyp:RHF 4438 theory:dft 4439------------------------------------------------------------------------ 4440 QM/MM Energy 4441------------------------------------------------------------------------ 4442 quantum energy -114.789947203 (-.301381E+06 kjoule/mol) 4443 quantum energy adjusted -114.789947203 (-.301381E+06 kjoule/mol) 4444 quantum energy internal -114.772808270 (-.301336E+06 kjoule/mol) 4445 Bq-nuclear energy 0.196403606 (0.515658E+03 kjoule/mol) 4446 Bq-electron energy -0.213542538 (-.560656E+03 kjoule/mol) 4447 classical energy 0.685653282 (0.180018E+04 kjoule/mol) 4448 total qmmm energy -114.104293921 (-.299581E+06 kjoule/mol) 4449------------------------------------------------------------------------ 4450 4451 4452 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4453 ---- ---------------- -------- -------- -------- -------- -------- -------- 4454@ 2 -114.10429392 -2.6D-04 0.00358 0.00159 0.01579 0.03378 60.5 4455 4456 4457 Total number of active Bq charges 41 4458 frozen_density,esp T T 4459 disabling frozen_density,esp due to active qm atoms 4460 6 4461 4462 C 1.103162 1.649485 -0.080632 17 4463 H 1.994850 1.044272 -0.324311 18 4464 H 0.924769 2.274497 -0.982188 19 4465 O 1.436234 2.415617 1.058444 20 4466 H 0.715659 3.064141 1.186733 21 4467 H_L 0.259512 0.959144 0.074772 15 4468 4469 NWChem DFT Module 4470 ----------------- 4471 4472 4473 4474 Nuclear repulsion energy = 40.184768953635711 4475 Bq nuclear interaction energy = 0.19830654787454191 4476 Caching 1-el integrals 4477 Nuclear repulsion energy = 40.184768953635711 4478 Bq nuclear interaction energy = 0.19830654787454191 4479 Nuclear repulsion energy = 40.184768953635711 4480 Bq nuclear interaction energy = 0.19830654787454191 4481 Time after variat. SCF: 60.5 4482 Time prior to 1st pass: 60.5 4483 Nuclear repulsion energy = 40.184768953635711 4484 Bq nuclear interaction energy = 0.19830654787454191 4485 Nuclear repulsion energy = 40.184768953635711 4486 Bq nuclear interaction energy = 0.19830654787454191 4487 Nuclear repulsion energy = 40.184768953635711 4488 Bq nuclear interaction energy = 0.19830654787454191 4489 Nuclear repulsion energy = 40.184768953635711 4490 Bq nuclear interaction energy = 0.19830654787454191 4491 Nuclear repulsion energy = 40.184768953635711 4492 Bq nuclear interaction energy = 0.19830654787454191 4493 Nuclear repulsion energy = 40.184768953635711 4494 Bq nuclear interaction energy = 0.19830654787454191 4495 4496 4497 Total DFT energy = -114.790150058561 4498 One electron energy = -236.967603027763 4499 Coulomb energy = 96.306738061583 4500 Exchange-Corr. energy = -14.512360593891 4501 Nuclear repulsion energy = 40.383075501510 4502 4503 Numeric. integr. density = 17.999999505088 4504 4505 Total iterative time = 1.1s 4506 4507 4508 Nuclear repulsion energy = 40.184768953635711 4509 Bq nuclear interaction energy = 0.19830654787454191 4510 Bq nuclear interaction energy = 0.19830654787454191 4511------------------------------------------------------------------------ 4512 QM/MM Energy 4513------------------------------------------------------------------------ 4514 quantum energy -114.790150059 (-.301382E+06 kjoule/mol) 4515 quantum energy adjusted -114.790150059 (-.301382E+06 kjoule/mol) 4516 quantum energy internal -114.772793709 (-.301336E+06 kjoule/mol) 4517 Bq-nuclear energy 0.198306548 (0.520654E+03 kjoule/mol) 4518 Bq-electron energy -0.215662898 (-.566223E+03 kjoule/mol) 4519 classical energy 0.685807938 (0.180059E+04 kjoule/mol) 4520 total qmmm energy -114.104342121 (-.299581E+06 kjoule/mol) 4521------------------------------------------------------------------------ 4522 4523 Line search: 4524 step= 1.00 grad=-8.1D-05 hess= 3.3D-05 energy= -114.104342 mode=downhill 4525 new step= 1.23 predicted energy= -114.104344 4526 4527 -------- 4528 Step 3 4529 -------- 4530 4531 4532 Geometry "geometry" -> "geometry" 4533 --------------------------------- 4534 4535 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4536 4537 No. Tag Charge X Y Z 4538 ---- ---------------- ---------- -------------- -------------- -------------- 4539 1 C 6.0000 1.10413392 1.64912566 -0.08056429 4540 2 H 1.0000 1.99543103 1.04327933 -0.32530359 4541 3 H 1.0000 0.92558397 2.27519200 -0.98092923 4542 4 O 8.0000 1.43728436 2.41296766 1.06057293 4543 5 H 1.0000 0.71793336 3.06436241 1.18751814 4544 6 C -0.0249 -0.08621413 0.67592291 0.13842404 4545 4546 Atomic Mass 4547 ----------- 4548 4549 C 12.000000 4550 H 1.007825 4551 O 15.994910 4552 4553 4554 Effective nuclear repulsion energy (a.u.) 34.3714306903 4555 4556 Nuclear Dipole moment (a.u.) 4557 ---------------------------- 4558 X Y Z 4559 ---------------- ---------------- ---------------- 4560 41.1283242225 67.2071569531 14.8892195017 4561 4562 Total number of active Bq charges 41 4563 frozen_density,esp T T 4564 disabling frozen_density,esp due to active qm atoms 4565 6 4566 4567 C 1.104134 1.649126 -0.080564 17 4568 H 1.995431 1.043279 -0.325304 18 4569 H 0.925584 2.275192 -0.980929 19 4570 O 1.437284 2.412968 1.060573 20 4571 H 0.717933 3.064362 1.187518 21 4572 H_L 0.260177 0.959125 0.074698 15 4573 4574 NWChem DFT Module 4575 ----------------- 4576 4577 4578 4579 Nuclear repulsion energy = 40.174013613066990 4580 Bq nuclear interaction energy = 0.19874147674395570 4581 Caching 1-el integrals 4582 Nuclear repulsion energy = 40.174013613066990 4583 Bq nuclear interaction energy = 0.19874147674395570 4584 Nuclear repulsion energy = 40.174013613066990 4585 Bq nuclear interaction energy = 0.19874147674395570 4586 Time after variat. SCF: 61.7 4587 Time prior to 1st pass: 61.7 4588 Nuclear repulsion energy = 40.174013613066990 4589 Bq nuclear interaction energy = 0.19874147674395570 4590 Nuclear repulsion energy = 40.174013613066990 4591 Bq nuclear interaction energy = 0.19874147674395570 4592 Nuclear repulsion energy = 40.174013613066990 4593 Bq nuclear interaction energy = 0.19874147674395570 4594 Nuclear repulsion energy = 40.174013613066990 4595 Bq nuclear interaction energy = 0.19874147674395570 4596 Nuclear repulsion energy = 40.174013613066990 4597 Bq nuclear interaction energy = 0.19874147674395570 4598 4599 4600 Total DFT energy = -114.790189815398 4601 One electron energy = -236.948618244849 4602 Coulomb energy = 96.297525990224 4603 Exchange-Corr. energy = -14.511852650584 4604 Nuclear repulsion energy = 40.372755089811 4605 4606 Numeric. integr. density = 17.999999551449 4607 4608 Total iterative time = 0.9s 4609 4610 4611 Nuclear repulsion energy = 40.174013613066990 4612 Bq nuclear interaction energy = 0.19874147674395570 4613 4614 4615 DFT ENERGY GRADIENTS 4616 4617 atom coordinates gradient 4618 x y z x y z 4619 1 C 2.086511 3.116396 -0.152244 -0.014874 -0.009786 0.005042 4620 2 H 3.770818 1.971512 -0.614735 0.002153 0.002401 0.000166 4621 3 H 1.749100 4.299489 -1.853687 -0.000122 -0.000341 -0.000864 4622 4 O 2.716074 4.559848 2.004192 0.005201 0.004117 -0.001976 4623 5 H 1.356697 5.790805 2.244084 -0.001078 0.001007 0.000427 4624 6 H_L 0.491664 1.812483 0.141160 0.024452 0.019976 -0.010342 4625 4626 Bq nuclear interaction energy = 0.19874147674395570 4627 Calculating forces on classical charges 4628 --------------------------------------- 4629 Total number of charges 41 4630 NWChem Property Module 4631 ---------------------- 4632 4633 4634 scftyp:RHF 4635 theory:dft 4636------------------------------------------------------------------------ 4637 QM/MM Energy 4638------------------------------------------------------------------------ 4639 quantum energy -114.790189815 (-.301382E+06 kjoule/mol) 4640 quantum energy adjusted -114.790189815 (-.301382E+06 kjoule/mol) 4641 quantum energy internal -114.772784233 (-.301336E+06 kjoule/mol) 4642 Bq-nuclear energy 0.198741477 (0.521796E+03 kjoule/mol) 4643 Bq-electron energy -0.216147059 (-.567494E+03 kjoule/mol) 4644 classical energy 0.685846202 (0.180069E+04 kjoule/mol) 4645 total qmmm energy -114.104343613 (-.299581E+06 kjoule/mol) 4646------------------------------------------------------------------------ 4647 4648 4649 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4650 ---- ---------------- -------- -------- -------- -------- -------- -------- 4651@ 3 -114.10434361 -5.0D-05 0.00322 0.00110 0.01199 0.02700 63.6 4652 4653 4654 Total number of active Bq charges 41 4655 frozen_density,esp T T 4656 disabling frozen_density,esp due to active qm atoms 4657 6 4658 4659 C 1.102487 1.651905 -0.078057 17 4660 H 1.997796 1.049056 -0.311722 18 4661 H 0.926969 2.275378 -0.980910 19 4662 O 1.420112 2.420165 1.062379 20 4663 H 0.696095 3.066116 1.179801 21 4664 H_L 0.259255 0.960629 0.075369 15 4665 4666 NWChem DFT Module 4667 ----------------- 4668 4669 4670 4671 Nuclear repulsion energy = 40.215889079745445 4672 Bq nuclear interaction energy = 0.19834563813430950 4673 Caching 1-el integrals 4674 Nuclear repulsion energy = 40.215889079745445 4675 Bq nuclear interaction energy = 0.19834563813430950 4676 Nuclear repulsion energy = 40.215889079745445 4677 Bq nuclear interaction energy = 0.19834563813430950 4678 Time after variat. SCF: 63.6 4679 Time prior to 1st pass: 63.6 4680 Nuclear repulsion energy = 40.215889079745445 4681 Bq nuclear interaction energy = 0.19834563813430950 4682 Nuclear repulsion energy = 40.215889079745445 4683 Bq nuclear interaction energy = 0.19834563813430950 4684 Nuclear repulsion energy = 40.215889079745445 4685 Bq nuclear interaction energy = 0.19834563813430950 4686 Nuclear repulsion energy = 40.215889079745445 4687 Bq nuclear interaction energy = 0.19834563813430950 4688 Nuclear repulsion energy = 40.215889079745445 4689 Bq nuclear interaction energy = 0.19834563813430950 4690 Nuclear repulsion energy = 40.215889079745445 4691 Bq nuclear interaction energy = 0.19834563813430950 4692 4693 4694 Total DFT energy = -114.790203240854 4695 One electron energy = -237.028682488606 4696 Coulomb energy = 96.338036225384 4697 Exchange-Corr. energy = -14.513791695513 4698 Nuclear repulsion energy = 40.414234717880 4699 4700 Numeric. integr. density = 17.999999478808 4701 4702 Total iterative time = 1.1s 4703 4704 4705 Nuclear repulsion energy = 40.215889079745445 4706 Bq nuclear interaction energy = 0.19834563813430950 4707 Bq nuclear interaction energy = 0.19834563813430950 4708------------------------------------------------------------------------ 4709 QM/MM Energy 4710------------------------------------------------------------------------ 4711 quantum energy -114.790203241 (-.301382E+06 kjoule/mol) 4712 quantum energy adjusted -114.790203241 (-.301382E+06 kjoule/mol) 4713 quantum energy internal -114.772845526 (-.301336E+06 kjoule/mol) 4714 Bq-nuclear energy 0.198345638 (0.520756E+03 kjoule/mol) 4715 Bq-electron energy -0.215703353 (-.566329E+03 kjoule/mol) 4716 classical energy 0.685820790 (0.180062E+04 kjoule/mol) 4717 total qmmm energy -114.104382451 (-.299581E+06 kjoule/mol) 4718------------------------------------------------------------------------ 4719 4720 Line search: 4721 step= 1.00 grad=-5.8D-05 hess= 2.0D-05 energy= -114.104382 mode=downhill 4722 new step= 1.49 predicted energy= -114.104387 4723 4724 -------- 4725 Step 4 4726 -------- 4727 4728 4729 Geometry "geometry" -> "geometry" 4730 --------------------------------- 4731 4732 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4733 4734 No. Tag Charge X Y Z 4735 ---- ---------------- ---------- -------------- -------------- -------------- 4736 1 C 6.0000 1.10167575 1.65327422 -0.07682259 4737 2 H 1.0000 1.99895994 1.05190120 -0.30503431 4738 3 H 1.0000 0.92765135 2.27546966 -0.98090041 4739 4 O 8.0000 1.41165548 2.42370916 1.06326867 4740 5 H 1.0000 0.68534063 3.06698011 1.17600113 4741 6 C -0.0249 -0.08714677 0.67738679 0.13830004 4742 4743 Atomic Mass 4744 ----------- 4745 4746 C 12.000000 4747 H 1.007825 4748 O 15.994910 4749 4750 4751 Effective nuclear repulsion energy (a.u.) 34.4250277272 4752 4753 Nuclear Dipole moment (a.u.) 4754 ---------------------------- 4755 X Y Z 4756 ---------------- ---------------- ---------------- 4757 40.6620281517 67.4382783671 14.9889977090 4758 4759 Total number of active Bq charges 41 4760 frozen_density,esp T T 4761 disabling frozen_density,esp due to active qm atoms 4762 6 4763 4764 C 1.101676 1.653274 -0.076823 17 4765 H 1.998960 1.051901 -0.305034 18 4766 H 0.927651 2.275470 -0.980900 19 4767 O 1.411655 2.423709 1.063269 20 4768 H 0.685341 3.066980 1.176001 21 4769 H_L 0.258801 0.961370 0.075699 15 4770 4771 NWChem DFT Module 4772 ----------------- 4773 4774 4775 4776 Nuclear repulsion energy = 40.234980142028007 4777 Bq nuclear interaction energy = 0.19815124635329689 4778 Caching 1-el integrals 4779 Nuclear repulsion energy = 40.234980142028007 4780 Bq nuclear interaction energy = 0.19815124635329689 4781 Nuclear repulsion energy = 40.234980142028007 4782 Bq nuclear interaction energy = 0.19815124635329689 4783 Time after variat. SCF: 64.8 4784 Time prior to 1st pass: 64.8 4785 Nuclear repulsion energy = 40.234980142028007 4786 Bq nuclear interaction energy = 0.19815124635329689 4787 Nuclear repulsion energy = 40.234980142028007 4788 Bq nuclear interaction energy = 0.19815124635329689 4789 Nuclear repulsion energy = 40.234980142028007 4790 Bq nuclear interaction energy = 0.19815124635329689 4791 Nuclear repulsion energy = 40.234980142028007 4792 Bq nuclear interaction energy = 0.19815124635329689 4793 Nuclear repulsion energy = 40.234980142028007 4794 Bq nuclear interaction energy = 0.19815124635329689 4795 4796 4797 Total DFT energy = -114.790201770945 4798 One electron energy = -237.065277647964 4799 Coulomb energy = 96.356651655196 4800 Exchange-Corr. energy = -14.514707166558 4801 Nuclear repulsion energy = 40.433131388381 4802 4803 Numeric. integr. density = 17.999999443932 4804 4805 Total iterative time = 0.9s 4806 4807 4808 Nuclear repulsion energy = 40.234980142028007 4809 Bq nuclear interaction energy = 0.19815124635329689 4810 4811 4812 DFT ENERGY GRADIENTS 4813 4814 atom coordinates gradient 4815 x y z x y z 4816 1 C 2.081865 3.124235 -0.145174 -0.013370 -0.009701 0.005120 4817 2 H 3.777487 1.987805 -0.576431 0.001763 0.002790 0.000654 4818 3 H 1.753007 4.300014 -1.853633 -0.000351 0.000068 -0.000573 4819 4 O 2.667642 4.580146 2.009286 0.003258 0.004019 -0.002972 4820 5 H 1.295106 5.795752 2.222320 -0.000015 -0.000269 -0.000225 4821 6 H_L 0.489062 1.816726 0.143051 0.024323 0.020523 -0.009520 4822 4823 Bq nuclear interaction energy = 0.19815124635329689 4824 Calculating forces on classical charges 4825 --------------------------------------- 4826 Total number of charges 41 4827 NWChem Property Module 4828 ---------------------- 4829 4830 4831 scftyp:RHF 4832 theory:dft 4833------------------------------------------------------------------------ 4834 QM/MM Energy 4835------------------------------------------------------------------------ 4836 quantum energy -114.790201771 (-.301382E+06 kjoule/mol) 4837 quantum energy adjusted -114.790201771 (-.301382E+06 kjoule/mol) 4838 quantum energy internal -114.772867947 (-.301336E+06 kjoule/mol) 4839 Bq-nuclear energy 0.198151246 (0.520246E+03 kjoule/mol) 4840 Bq-electron energy -0.215485070 (-.565756E+03 kjoule/mol) 4841 classical energy 0.685814155 (0.180061E+04 kjoule/mol) 4842 total qmmm energy -114.104387616 (-.299581E+06 kjoule/mol) 4843------------------------------------------------------------------------ 4844 4845 4846 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 4847 ---- ---------------- -------- -------- -------- -------- -------- -------- 4848@ 4 -114.10438762 -4.4D-05 0.00160 0.00066 0.02238 0.06159 66.5 4849 4850 4851 Total number of active Bq charges 41 4852 frozen_density,esp T T 4853 disabling frozen_density,esp due to active qm atoms 4854 6 4855 4856 C 1.102152 1.652449 -0.076922 17 4857 H 2.000623 1.049901 -0.301344 18 4858 H 0.930560 2.272164 -0.983085 19 4859 O 1.410014 2.424804 1.061607 20 4860 H 0.682820 3.067258 1.174696 21 4861 H_L 0.258703 0.961152 0.075806 15 4862 4863 NWChem DFT Module 4864 ----------------- 4865 4866 4867 4868 Nuclear repulsion energy = 40.241081922962138 4869 Bq nuclear interaction energy = 0.19764087934559466 4870 Caching 1-el integrals 4871 Nuclear repulsion energy = 40.241081922962138 4872 Bq nuclear interaction energy = 0.19764087934559466 4873 Nuclear repulsion energy = 40.241081922962138 4874 Bq nuclear interaction energy = 0.19764087934559466 4875 Time after variat. SCF: 66.6 4876 Time prior to 1st pass: 66.6 4877 Nuclear repulsion energy = 40.241081922962138 4878 Bq nuclear interaction energy = 0.19764087934559466 4879 Nuclear repulsion energy = 40.241081922962138 4880 Bq nuclear interaction energy = 0.19764087934559466 4881 Nuclear repulsion energy = 40.241081922962138 4882 Bq nuclear interaction energy = 0.19764087934559466 4883 Nuclear repulsion energy = 40.241081922962138 4884 Bq nuclear interaction energy = 0.19764087934559466 4885 Nuclear repulsion energy = 40.241081922962138 4886 Bq nuclear interaction energy = 0.19764087934559466 4887 4888 4889 Total DFT energy = -114.790193920191 4890 One electron energy = -237.076959315517 4891 Coulomb energy = 96.362691674134 4892 Exchange-Corr. energy = -14.514649081115 4893 Nuclear repulsion energy = 40.438722802308 4894 4895 Numeric. integr. density = 17.999999330474 4896 4897 Total iterative time = 0.9s 4898 4899 4900 Nuclear repulsion energy = 40.241081922962138 4901 Bq nuclear interaction energy = 0.19764087934559466 4902 Bq nuclear interaction energy = 0.19764087934559466 4903------------------------------------------------------------------------ 4904 QM/MM Energy 4905------------------------------------------------------------------------ 4906 quantum energy -114.790193920 (-.301382E+06 kjoule/mol) 4907 quantum energy adjusted -114.790193920 (-.301382E+06 kjoule/mol) 4908 quantum energy internal -114.772883373 (-.301336E+06 kjoule/mol) 4909 Bq-nuclear energy 0.197640879 (0.518906E+03 kjoule/mol) 4910 Bq-electron energy -0.214951426 (-.564355E+03 kjoule/mol) 4911 classical energy 0.685801274 (0.180057E+04 kjoule/mol) 4912 total qmmm energy -114.104392646 (-.299581E+06 kjoule/mol) 4913------------------------------------------------------------------------ 4914 4915 Line search: 4916 step= 1.00 grad=-6.5D-06 hess= 1.4D-06 energy= -114.104393 mode=downhill 4917 new step= 2.26 predicted energy= -114.104395 4918 4919 -------- 4920 Step 5 4921 -------- 4922 4923 4924 Geometry "geometry" -> "geometry" 4925 --------------------------------- 4926 4927 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 4928 4929 No. Tag Charge X Y Z 4930 ---- ---------------- ---------- -------------- -------------- -------------- 4931 1 C 6.0000 1.10275269 1.65140752 -0.07704664 4932 2 H 1.0000 2.00272352 1.04737599 -0.29668366 4933 3 H 1.0000 0.93423166 2.26799053 -0.98584311 4934 4 O 8.0000 1.40794045 2.42618748 1.05950957 4935 5 H 1.0000 0.67963786 3.06760892 1.17304898 4936 6 C -0.0249 -0.08790081 0.67745634 0.13873134 4937 4938 Atomic Mass 4939 ----------- 4940 4941 C 12.000000 4942 H 1.007825 4943 O 15.994910 4944 4945 4946 Effective nuclear repulsion energy (a.u.) 34.4376561956 4947 4948 Nuclear Dipole moment (a.u.) 4949 ---------------------------- 4950 X Y Z 4951 ---------------- ---------------- ---------------- 4952 40.6268817761 67.4330798447 14.9304689718 4953 4954 Total number of active Bq charges 41 4955 frozen_density,esp T T 4956 disabling frozen_density,esp due to active qm atoms 4957 6 4958 4959 C 1.102753 1.651408 -0.077047 17 4960 H 2.002724 1.047376 -0.296684 18 4961 H 0.934232 2.267991 -0.985843 19 4962 O 1.407940 2.426187 1.059510 20 4963 H 0.679638 3.067609 1.173049 21 4964 H_L 0.258579 0.960876 0.075940 15 4965 4966 NWChem DFT Module 4967 ----------------- 4968 4969 4970 4971 Nuclear repulsion energy = 40.248464923608744 4972 Bq nuclear interaction energy = 0.19699749195603233 4973 Caching 1-el integrals 4974 Nuclear repulsion energy = 40.248464923608744 4975 Bq nuclear interaction energy = 0.19699749195603233 4976 Nuclear repulsion energy = 40.248464923608744 4977 Bq nuclear interaction energy = 0.19699749195603233 4978 Time after variat. SCF: 67.5 4979 Time prior to 1st pass: 67.5 4980 Nuclear repulsion energy = 40.248464923608744 4981 Bq nuclear interaction energy = 0.19699749195603233 4982 Nuclear repulsion energy = 40.248464923608744 4983 Bq nuclear interaction energy = 0.19699749195603233 4984 Nuclear repulsion energy = 40.248464923608744 4985 Bq nuclear interaction energy = 0.19699749195603233 4986 Nuclear repulsion energy = 40.248464923608744 4987 Bq nuclear interaction energy = 0.19699749195603233 4988 Nuclear repulsion energy = 40.248464923608744 4989 Bq nuclear interaction energy = 0.19699749195603233 4990 4991 4992 Total DFT energy = -114.790180836884 4993 One electron energy = -237.091364400156 4994 Coulomb energy = 96.370316925898 4995 Exchange-Corr. energy = -14.514595778191 4996 Nuclear repulsion energy = 40.445462415565 4997 4998 Numeric. integr. density = 17.999999197488 4999 5000 Total iterative time = 0.9s 5001 5002 5003 Nuclear repulsion energy = 40.248464923608744 5004 Bq nuclear interaction energy = 0.19699749195603233 5005 5006 5007 DFT ENERGY GRADIENTS 5008 5009 atom coordinates gradient 5010 x y z x y z 5011 1 C 2.083900 3.120708 -0.145597 -0.014078 -0.008623 0.005584 5012 2 H 3.784599 1.979254 -0.560651 0.002809 0.002274 0.000576 5013 3 H 1.765442 4.285881 -1.862973 -0.000274 -0.000018 -0.000486 5014 4 O 2.660622 4.584830 2.002183 0.003124 0.003221 -0.003919 5015 5 H 1.284329 5.796940 2.216741 -0.000194 0.000022 0.000056 5016 6 H_L 0.488644 1.815793 0.143506 0.024242 0.020510 -0.009338 5017 5018 Bq nuclear interaction energy = 0.19699749195603233 5019 Calculating forces on classical charges 5020 --------------------------------------- 5021 Total number of charges 41 5022 NWChem Property Module 5023 ---------------------- 5024 5025 5026 scftyp:RHF 5027 theory:dft 5028------------------------------------------------------------------------ 5029 QM/MM Energy 5030------------------------------------------------------------------------ 5031 quantum energy -114.790180837 (-.301382E+06 kjoule/mol) 5032 quantum energy adjusted -114.790180837 (-.301382E+06 kjoule/mol) 5033 quantum energy internal -114.772898338 (-.301336E+06 kjoule/mol) 5034 Bq-nuclear energy 0.196997492 (0.517217E+03 kjoule/mol) 5035 Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) 5036 classical energy 0.685785969 (0.180053E+04 kjoule/mol) 5037 total qmmm energy -114.104394868 (-.299581E+06 kjoule/mol) 5038------------------------------------------------------------------------ 5039 5040 5041 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5042 ---- ---------------- -------- -------- -------- -------- -------- -------- 5043@ 5 -114.10439487 -7.3D-06 0.00201 0.00081 0.00783 0.01578 69.3 5044 5045 5046 5047 --------------------------------------------------------------- 5048 Failed to converge in maximum number of steps or available time 5049 --------------------------------------------------------------- 5050 5051 5052 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5053 ---- ---------------- -------- -------- -------- -------- -------- -------- 5054@ 5 -114.10439487 -7.3D-06 0.00201 0.00081 0.00783 0.01578 69.3 5055 5056 5057 5058 5059 Geometry "geometry" -> "geometry" 5060 --------------------------------- 5061 5062 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 5063 5064 No. Tag Charge X Y Z 5065 ---- ---------------- ---------- -------------- -------------- -------------- 5066 1 C 6.0000 1.10275269 1.65140752 -0.07704664 5067 2 H 1.0000 2.00272352 1.04737599 -0.29668366 5068 3 H 1.0000 0.93423166 2.26799053 -0.98584311 5069 4 O 8.0000 1.40794045 2.42618748 1.05950957 5070 5 H 1.0000 0.67963786 3.06760892 1.17304898 5071 6 C -0.0249 -0.08790081 0.67745634 0.13873134 5072 5073 Atomic Mass 5074 ----------- 5075 5076 C 12.000000 5077 H 1.007825 5078 O 15.994910 5079 5080 5081 Effective nuclear repulsion energy (a.u.) 34.4376561956 5082 5083 Nuclear Dipole moment (a.u.) 5084 ---------------------------- 5085 X Y Z 5086 ---------------- ---------------- ---------------- 5087 40.6268817761 67.4330798447 14.9304689718 5088 5089 ============================================================================== 5090 internuclear distances 5091 ------------------------------------------------------------------------------ 5092 center one | center two | atomic units | angstroms 5093 ------------------------------------------------------------------------------ 5094 2 H | 1 C | 2.08987 | 1.10591 5095 3 H | 1 C | 2.09963 | 1.11107 5096 4 O | 1 C | 2.66256 | 1.40897 5097 5 H | 4 O | 1.84646 | 0.97711 5098 6 C | 1 C | 2.93535 | 1.55332 5099 ------------------------------------------------------------------------------ 5100 number of included internuclear distances: 5 5101 ============================================================================== 5102 5103 5104 5105 ============================================================================== 5106 internuclear angles 5107 ------------------------------------------------------------------------------ 5108 center 1 | center 2 | center 3 | degrees 5109 ------------------------------------------------------------------------------ 5110 2 H | 1 C | 3 H | 105.31 5111 2 H | 1 C | 4 O | 106.52 5112 2 H | 1 C | 6 C | 107.99 5113 3 H | 1 C | 4 O | 112.80 5114 3 H | 1 C | 6 C | 110.20 5115 4 O | 1 C | 6 C | 113.50 5116 1 C | 4 O | 5 H | 107.05 5117 ------------------------------------------------------------------------------ 5118 number of included internuclear angles: 7 5119 ============================================================================== 5120 5121 5122 5123@ 5124@ Optimizing mm_solute region with lbfgs 5125@ and esp fitted charges for the qm region 5126@ 5127RUNNING THE L-BFGS-B CODE 5128 5129 * * * 5130 5131Machine precision = 1.110D-16 5132 N = 84 M = 5 5133 This problem is unconstrained. 5134 5135At X0 0 variables are exactly at the bounds 5136 Total number of active Bq charges 28 5137 frozen_density,esp T T 5138 6 5139 5140 C 1.102753 1.651408 -0.077047 17 5141 H 2.002724 1.047376 -0.296684 18 5142 H 0.934232 2.267991 -0.985843 19 5143 O 1.407940 2.426187 1.059510 20 5144 H 0.679638 3.067609 1.173049 21 5145 H_L 0.258579 0.960876 0.075940 15 5146 redoing esp charges 5147 5148 5149 NWChem Electrostatic Potential Fit Module 5150 ----------------------------------------- 5151 5152 5153 Atom parameters 5154 5155 Number of atoms is 6 5156 Number of basis functions is 38 5157 5158 5159 Grid parameters 5160 5161 Maximum number of grid points is 1789 5162 Number of grid points is 1788 5163 Grid range 0.300000 nm 5164 Grid spacing 0.050000 nm 5165 Probe radius 0.070000 nm 5166 Atom radius factor 1.000000 5167 5168 Atomic radii 5169 5170 1 0.100000 5171 6 0.147000 5172 8 0.136000 5173 FASTESP F 5174 using M.O. file = ./asa.movecs 5175 5176 5177 Atom Coordinates Charge 5178 5179 ESP 5180 5181 5182 1 C 0.110275 0.165141 -0.007705 0.156955 5183 2 H 0.200272 0.104738 -0.029668 0.085395 5184 3 H 0.093423 0.226799 -0.098584 0.017217 5185 4 O 0.140794 0.242619 0.105951 -0.623137 5186 5 H 0.067964 0.306761 0.117305 0.399511 5187 6 H_ 0.025858 0.096088 0.007594 -0.035940 5188 ------------ 5189 -0.000000 5190 5191 Dipole moment 0.684768 5192 5193 Quadrupole moment Qxx -1.659288 5194 Qyy 1.185353 5195 Qzz 0.473934 5196 5197 RMS deviation kJ/mol 0.263342 5198 5199 RRMS % 22.984540 5200 2.0839004255962723 3.1207077039119757 -0.14559703603032051 0.15695526814227234 5201 3.7845986865125849 1.9792536249342250 -0.56065083086010437 8.5395026587221312E-002 5202 1.7654418496840876 4.2858806396639233 -1.8629733456471222 1.7216675764179845E-002 5203 2.6606216563498344 4.5848295252027569 2.0021827640747660 -0.62313748676830205 5204 1.2843293354167351 5.7969403054222539 2.2167411411632587 0.39951063316150337 5205 0.48864414140388290 1.8157925948528753 0.14350569939765348 -3.5940116886875373E-002 5206 using old esp charges 5207 using old esp charges 5208------------------------------------------------------------------------ 5209 QM/MM Energy 5210------------------------------------------------------------------------ 5211 quantum energy -0.007507661 (-.197114E+02 kjoule/mol) 5212 quantum energy adjusted -0.007507661 (-.197114E+02 kjoule/mol) 5213 quantum energy internal 0.206772330 (0.542881E+03 kjoule/mol) 5214 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 5215 Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) 5216 classical energy 0.685785969 (0.180053E+04 kjoule/mol) 5217 total qmmm energy 0.678278308 (0.178082E+04 kjoule/mol) 5218------------------------------------------------------------------------ 5219 5220 5221At iterate 0 f= 6.78278D-01 |proj g|= 1.88127D-02 5222 Total number of active Bq charges 28 5223 frozen_density,esp T T 5224 6 5225 5226 C 1.102753 1.651408 -0.077047 17 5227 H 2.002724 1.047376 -0.296684 18 5228 H 0.934232 2.267991 -0.985843 19 5229 O 1.407940 2.426187 1.059510 20 5230 H 0.679638 3.067609 1.173049 21 5231 H_L 0.258579 0.960876 0.075940 15 5232 using old esp charges 5233 using old esp charges 5234------------------------------------------------------------------------ 5235 QM/MM Energy 5236------------------------------------------------------------------------ 5237 quantum energy -0.007355163 (-.193110E+02 kjoule/mol) 5238 quantum energy adjusted -0.007355163 (-.193110E+02 kjoule/mol) 5239 quantum energy internal 0.206924828 (0.543281E+03 kjoule/mol) 5240 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 5241 Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) 5242 classical energy 1.049667019 (0.275590E+04 kjoule/mol) 5243 total qmmm energy 1.042311856 (0.273659E+04 kjoule/mol) 5244------------------------------------------------------------------------ 5245 5246 Total number of active Bq charges 28 5247 frozen_density,esp T T 5248 6 5249 5250 C 1.102753 1.651408 -0.077047 17 5251 H 2.002724 1.047376 -0.296684 18 5252 H 0.934232 2.267991 -0.985843 19 5253 O 1.407940 2.426187 1.059510 20 5254 H 0.679638 3.067609 1.173049 21 5255 H_L 0.258579 0.960876 0.075940 15 5256 using old esp charges 5257 using old esp charges 5258------------------------------------------------------------------------ 5259 QM/MM Energy 5260------------------------------------------------------------------------ 5261 quantum energy -0.007499138 (-.196890E+02 kjoule/mol) 5262 quantum energy adjusted -0.007499138 (-.196890E+02 kjoule/mol) 5263 quantum energy internal 0.206780853 (0.542903E+03 kjoule/mol) 5264 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 5265 Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) 5266 classical energy 0.684800498 (0.179794E+04 kjoule/mol) 5267 total qmmm energy 0.677301359 (0.177825E+04 kjoule/mol) 5268------------------------------------------------------------------------ 5269 5270 5271At iterate 1 f= 6.77301D-01 |proj g|= 1.31190D-02 5272 5273@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5274@ ---- ---------------- -------- -------- -------- -------- -------- -------- 5275@ 1 0.67730136 6.8D-01 0.01312 0.00327 0.00537 0.02336 69.5 5276 5277 5278 Total number of active Bq charges 28 5279 frozen_density,esp T T 5280 6 5281 5282 C 1.102753 1.651408 -0.077047 17 5283 H 2.002724 1.047376 -0.296684 18 5284 H 0.934232 2.267991 -0.985843 19 5285 O 1.407940 2.426187 1.059510 20 5286 H 0.679638 3.067609 1.173049 21 5287 H_L 0.258579 0.960876 0.075940 15 5288 using old esp charges 5289 using old esp charges 5290------------------------------------------------------------------------ 5291 QM/MM Energy 5292------------------------------------------------------------------------ 5293 quantum energy -0.007484111 (-.196495E+02 kjoule/mol) 5294 quantum energy adjusted -0.007484111 (-.196495E+02 kjoule/mol) 5295 quantum energy internal 0.206795879 (0.542943E+03 kjoule/mol) 5296 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 5297 Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) 5298 classical energy 0.684179061 (0.179631E+04 kjoule/mol) 5299 total qmmm energy 0.676694949 (0.177666E+04 kjoule/mol) 5300------------------------------------------------------------------------ 5301 5302 5303At iterate 2 f= 6.76695D-01 |proj g|= 1.06485D-02 5304 5305 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5306 ---- ---------------- -------- -------- -------- -------- -------- -------- 5307@ 2 0.67669495 -6.1D-04 0.01065 0.00248 0.00326 0.01386 69.5 5308 5309 5310 Total number of active Bq charges 28 5311 frozen_density,esp T T 5312 6 5313 5314 C 1.102753 1.651408 -0.077047 17 5315 H 2.002724 1.047376 -0.296684 18 5316 H 0.934232 2.267991 -0.985843 19 5317 O 1.407940 2.426187 1.059510 20 5318 H 0.679638 3.067609 1.173049 21 5319 H_L 0.258579 0.960876 0.075940 15 5320 using old esp charges 5321 using old esp charges 5322------------------------------------------------------------------------ 5323 QM/MM Energy 5324------------------------------------------------------------------------ 5325 quantum energy -0.007462882 (-.195938E+02 kjoule/mol) 5326 quantum energy adjusted -0.007462882 (-.195938E+02 kjoule/mol) 5327 quantum energy internal 0.206817109 (0.542998E+03 kjoule/mol) 5328 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 5329 Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) 5330 classical energy 0.682887888 (0.179292E+04 kjoule/mol) 5331 total qmmm energy 0.675425006 (0.177333E+04 kjoule/mol) 5332------------------------------------------------------------------------ 5333 5334 5335At iterate 3 f= 6.75425D-01 |proj g|= 6.54836D-03 5336 5337 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5338 ---- ---------------- -------- -------- -------- -------- -------- -------- 5339@ 3 0.67542501 -1.3D-03 0.00655 0.00212 0.01362 0.06162 69.5 5340 5341 5342 Total number of active Bq charges 28 5343 frozen_density,esp T T 5344 6 5345 5346 C 1.102753 1.651408 -0.077047 17 5347 H 2.002724 1.047376 -0.296684 18 5348 H 0.934232 2.267991 -0.985843 19 5349 O 1.407940 2.426187 1.059510 20 5350 H 0.679638 3.067609 1.173049 21 5351 H_L 0.258579 0.960876 0.075940 15 5352 using old esp charges 5353 using old esp charges 5354------------------------------------------------------------------------ 5355 QM/MM Energy 5356------------------------------------------------------------------------ 5357 quantum energy -0.007448148 (-.195551E+02 kjoule/mol) 5358 quantum energy adjusted -0.007448148 (-.195551E+02 kjoule/mol) 5359 quantum energy internal 0.206831843 (0.543037E+03 kjoule/mol) 5360 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 5361 Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) 5362 classical energy 0.682239316 (0.179122E+04 kjoule/mol) 5363 total qmmm energy 0.674791168 (0.177166E+04 kjoule/mol) 5364------------------------------------------------------------------------ 5365 5366 5367At iterate 4 f= 6.74791D-01 |proj g|= 1.90187D-02 5368 5369 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5370 ---- ---------------- -------- -------- -------- -------- -------- -------- 5371@ 4 0.67479117 -6.3D-04 0.01902 0.00358 0.01024 0.03361 69.5 5372 5373 5374 Total number of active Bq charges 28 5375 frozen_density,esp T T 5376 6 5377 5378 C 1.102753 1.651408 -0.077047 17 5379 H 2.002724 1.047376 -0.296684 18 5380 H 0.934232 2.267991 -0.985843 19 5381 O 1.407940 2.426187 1.059510 20 5382 H 0.679638 3.067609 1.173049 21 5383 H_L 0.258579 0.960876 0.075940 15 5384 using old esp charges 5385 using old esp charges 5386------------------------------------------------------------------------ 5387 QM/MM Energy 5388------------------------------------------------------------------------ 5389 quantum energy -0.007448964 (-.195573E+02 kjoule/mol) 5390 quantum energy adjusted -0.007448964 (-.195573E+02 kjoule/mol) 5391 quantum energy internal 0.206831027 (0.543035E+03 kjoule/mol) 5392 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 5393 Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) 5394 classical energy 0.681421486 (0.178907E+04 kjoule/mol) 5395 total qmmm energy 0.673972522 (0.176951E+04 kjoule/mol) 5396------------------------------------------------------------------------ 5397 5398 5399At iterate 5 f= 6.73973D-01 |proj g|= 1.55217D-02 5400 5401 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 5402 ---- ---------------- -------- -------- -------- -------- -------- -------- 5403@ 5 0.67397252 -8.2D-04 0.01552 0.00321 0.00844 0.02881 69.5 5404 5405 5406@ 5407@ Optimizing solvent region with sd 5408@ and esp fitted charges for the qm region 5409@ 5410 5411@ Step Energy Delta E SGrms WGrms Xmax 5412@ ---- ---------------- -------- -------- -------- -------- 5413 Total number of active Bq charges 12 5414 frozen_density,esp T T 5415 6 5416 5417 C 1.102753 1.651408 -0.077047 17 5418 H 2.002724 1.047376 -0.296684 18 5419 H 0.934232 2.267991 -0.985843 19 5420 O 1.407940 2.426187 1.059510 20 5421 H 0.679638 3.067609 1.173049 21 5422 H_L 0.258579 0.960876 0.075940 15 5423 using old esp charges 5424 using old esp charges 5425------------------------------------------------------------------------ 5426 QM/MM Energy 5427------------------------------------------------------------------------ 5428 quantum energy 0.002717099 (0.713374E+01 kjoule/mol) 5429 quantum energy adjusted 0.002717099 (0.713374E+01 kjoule/mol) 5430 quantum energy internal 0.216997090 (0.569726E+03 kjoule/mol) 5431 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 5432 Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) 5433 classical energy 0.681938606 (0.179043E+04 kjoule/mol) 5434 total qmmm energy 0.684655704 (0.179756E+04 kjoule/mol) 5435------------------------------------------------------------------------ 5436 5437 Total number of active Bq charges 12 5438 frozen_density,esp T T 5439 6 5440 5441 C 1.102753 1.651408 -0.077047 17 5442 H 2.002724 1.047376 -0.296684 18 5443 H 0.934232 2.267991 -0.985843 19 5444 O 1.407940 2.426187 1.059510 20 5445 H 0.679638 3.067609 1.173049 21 5446 H_L 0.258579 0.960876 0.075940 15 5447 using old esp charges 5448 using old esp charges 5449------------------------------------------------------------------------ 5450 QM/MM Energy 5451------------------------------------------------------------------------ 5452 quantum energy 0.002710194 (0.711561E+01 kjoule/mol) 5453 quantum energy adjusted 0.002710194 (0.711561E+01 kjoule/mol) 5454 quantum energy internal 0.216990185 (0.569708E+03 kjoule/mol) 5455 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 5456 Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) 5457 classical energy 0.681675541 (0.178974E+04 kjoule/mol) 5458 total qmmm energy 0.684385734 (0.179685E+04 kjoule/mol) 5459------------------------------------------------------------------------ 5460 5461@ 1 0.68438573 -2.7D-04 0.00000 0.01880 0.02515 5462 Total number of active Bq charges 12 5463 frozen_density,esp T T 5464 6 5465 5466 C 1.102753 1.651408 -0.077047 17 5467 H 2.002724 1.047376 -0.296684 18 5468 H 0.934232 2.267991 -0.985843 19 5469 O 1.407940 2.426187 1.059510 20 5470 H 0.679638 3.067609 1.173049 21 5471 H_L 0.258579 0.960876 0.075940 15 5472 using old esp charges 5473 using old esp charges 5474------------------------------------------------------------------------ 5475 QM/MM Energy 5476------------------------------------------------------------------------ 5477 quantum energy 0.002701080 (0.709168E+01 kjoule/mol) 5478 quantum energy adjusted 0.002701080 (0.709168E+01 kjoule/mol) 5479 quantum energy internal 0.216981071 (0.569684E+03 kjoule/mol) 5480 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 5481 Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) 5482 classical energy 0.681458424 (0.178917E+04 kjoule/mol) 5483 total qmmm energy 0.684159504 (0.179626E+04 kjoule/mol) 5484------------------------------------------------------------------------ 5485 5486@ 2 0.68415950 -2.3D-04 0.00000 0.01881 0.02903 5487 Total number of active Bq charges 12 5488 frozen_density,esp T T 5489 6 5490 5491 C 1.102753 1.651408 -0.077047 17 5492 H 2.002724 1.047376 -0.296684 18 5493 H 0.934232 2.267991 -0.985843 19 5494 O 1.407940 2.426187 1.059510 20 5495 H 0.679638 3.067609 1.173049 21 5496 H_L 0.258579 0.960876 0.075940 15 5497 using old esp charges 5498 using old esp charges 5499------------------------------------------------------------------------ 5500 QM/MM Energy 5501------------------------------------------------------------------------ 5502 quantum energy 0.002687303 (0.705551E+01 kjoule/mol) 5503 quantum energy adjusted 0.002687303 (0.705551E+01 kjoule/mol) 5504 quantum energy internal 0.216967294 (0.569648E+03 kjoule/mol) 5505 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 5506 Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) 5507 classical energy 0.681230137 (0.178857E+04 kjoule/mol) 5508 total qmmm energy 0.683917441 (0.179563E+04 kjoule/mol) 5509------------------------------------------------------------------------ 5510 5511@ 3 0.68391744 -2.4D-04 0.00000 0.01883 0.03325 5512 Total number of active Bq charges 12 5513 frozen_density,esp T T 5514 6 5515 5516 C 1.102753 1.651408 -0.077047 17 5517 H 2.002724 1.047376 -0.296684 18 5518 H 0.934232 2.267991 -0.985843 19 5519 O 1.407940 2.426187 1.059510 20 5520 H 0.679638 3.067609 1.173049 21 5521 H_L 0.258579 0.960876 0.075940 15 5522 using old esp charges 5523 using old esp charges 5524------------------------------------------------------------------------ 5525 QM/MM Energy 5526------------------------------------------------------------------------ 5527 quantum energy 0.002667465 (0.700343E+01 kjoule/mol) 5528 quantum energy adjusted 0.002667465 (0.700343E+01 kjoule/mol) 5529 quantum energy internal 0.216947456 (0.569596E+03 kjoule/mol) 5530 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 5531 Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) 5532 classical energy 0.680995823 (0.178795E+04 kjoule/mol) 5533 total qmmm energy 0.683663288 (0.179496E+04 kjoule/mol) 5534------------------------------------------------------------------------ 5535 5536@ 4 0.68366329 -2.5D-04 0.00000 0.01884 0.03770 5537 Total number of active Bq charges 12 5538 frozen_density,esp T T 5539 6 5540 5541 C 1.102753 1.651408 -0.077047 17 5542 H 2.002724 1.047376 -0.296684 18 5543 H 0.934232 2.267991 -0.985843 19 5544 O 1.407940 2.426187 1.059510 20 5545 H 0.679638 3.067609 1.173049 21 5546 H_L 0.258579 0.960876 0.075940 15 5547 using old esp charges 5548 using old esp charges 5549------------------------------------------------------------------------ 5550 QM/MM Energy 5551------------------------------------------------------------------------ 5552 quantum energy 0.002640049 (0.693145E+01 kjoule/mol) 5553 quantum energy adjusted 0.002640049 (0.693145E+01 kjoule/mol) 5554 quantum energy internal 0.216920040 (0.569524E+03 kjoule/mol) 5555 Bq-nuclear energy 0.000000000 (0.000000E+00 kjoule/mol) 5556 Bq-electron energy -0.214279991 (-.562592E+03 kjoule/mol) 5557 classical energy 0.680682773 (0.178713E+04 kjoule/mol) 5558 total qmmm energy 0.683322822 (0.179406E+04 kjoule/mol) 5559------------------------------------------------------------------------ 5560 5561@ 5 0.68332282 -3.4D-04 0.00000 0.01889 0.04223 5562 Total number of active Bq charges 41 5563 frozen_density,esp T T 5564 disabling frozen_density,esp due to active qm atoms 5565 6 5566 5567 C 1.102753 1.651408 -0.077047 17 5568 H 2.002724 1.047376 -0.296684 18 5569 H 0.934232 2.267991 -0.985843 19 5570 O 1.407940 2.426187 1.059510 20 5571 H 0.679638 3.067609 1.173049 21 5572 H_L 0.258579 0.960876 0.075940 15 5573 5574 NWChem DFT Module 5575 ----------------- 5576 5577 5578 5579 Nuclear repulsion energy = 40.248464923608744 5580 Bq nuclear interaction energy = 0.18707537565053683 5581 Caching 1-el integrals 5582 Nuclear repulsion energy = 40.248464923608744 5583 Bq nuclear interaction energy = 0.18707537565053683 5584 Nuclear repulsion energy = 40.248464923608744 5585 Bq nuclear interaction energy = 0.18707537565053683 5586 Time after variat. SCF: 69.6 5587 Time prior to 1st pass: 69.6 5588 Nuclear repulsion energy = 40.248464923608744 5589 Bq nuclear interaction energy = 0.18707537565053683 5590 Nuclear repulsion energy = 40.248464923608744 5591 Bq nuclear interaction energy = 0.18707537565053683 5592 Nuclear repulsion energy = 40.248464923608744 5593 Bq nuclear interaction energy = 0.18707537565053683 5594 Nuclear repulsion energy = 40.248464923608744 5595 Bq nuclear interaction energy = 0.18707537565053683 5596 Nuclear repulsion energy = 40.248464923608744 5597 Bq nuclear interaction energy = 0.18707537565053683 5598 5599 5600 Total DFT energy = -114.790086163863 5601 One electron energy = -237.078286422614 5602 Coulomb energy = 96.367081915295 5603 Exchange-Corr. energy = -14.514421955803 5604 Nuclear repulsion energy = 40.435540299259 5605 5606 Numeric. integr. density = 17.999999192594 5607 5608 Total iterative time = 0.9s 5609 5610 5611 Nuclear repulsion energy = 40.248464923608744 5612 Bq nuclear interaction energy = 0.18707537565053683 5613 Bq nuclear interaction energy = 0.18707537565053683 5614@------------------------------------------------------------------------ 5615@ QM/MM Energy 5616@------------------------------------------------------------------------ 5617@ quantum energy -114.790086164 (-.301381E+06 kjoule/mol) 5618@ quantum energy adjusted -114.790086164 (-.301381E+06 kjoule/mol) 5619@ quantum energy internal -114.772848443 (-.301336E+06 kjoule/mol) 5620@ Bq-nuclear energy 0.187075376 (0.491166E+03 kjoule/mol) 5621@ Bq-electron energy -0.204313096 (-.536424E+03 kjoule/mol) 5622@ classical energy 0.680682773 (0.178713E+04 kjoule/mol) 5623@ total qmmm energy -114.109403391 (-.299594E+06 kjoule/mol) 5624@------------------------------------------------------------------------ 5625 5626@------------------------------------------------ 5627@ 5628@ OPTIMIZATION FINISHED 5629@ 5630 5631 Task times cpu: 58.1s wall: 70.5s 5632 5633 5634 NWChem Input Module 5635 ------------------- 5636 5637 5638 Summary of allocated global arrays 5639----------------------------------- 5640 No active global arrays 5641 5642 5643 5644 GA Statistics for process 0 5645 ------------------------------ 5646 5647 create destroy get put acc scatter gather read&inc 5648calls: 4009 4009 7.51e+05 6.44e+04 2.51e+05 0 0 5.40e+04 5649number of processes/call 8.46e+12 8.28e+13 3.00e+13 0.00e+00 0.00e+00 5650bytes total: 2.38e+08 3.60e+07 1.16e+08 0.00e+00 0.00e+00 4.32e+05 5651bytes remote: 4.68e+06 4.06e+05 3.47e+06 0.00e+00 0.00e+00 0.00e+00 5652Max memory consumed for GA by this process: 656440 bytes 5653 5654MA_summarize_allocated_blocks: starting scan ... 5655heap block 'gridpts', handle 171, address 0x556508872d48: 5656 type of elements: double precision 5657 number of elements: 6291456 5658 address of client space: 0x556508872dc0 5659 index for client space: 37134991 5660 total number of bytes: 50331776 5661MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks 5662MA usage statistics: 5663 5664 allocation statistics: 5665 heap stack 5666 ---- ----- 5667 current number of blocks 1 0 5668 maximum number of blocks 62 137 5669 current total bytes 50331776 0 5670 maximum total bytes 262326840 393762840 5671 maximum total K-bytes 262327 393763 5672 maximum total M-bytes 263 394 5673 5674 5675 CITATION 5676 -------- 5677 Please cite the following reference when publishing 5678 results obtained with NWChem: 5679 5680 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 5681 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 5682 E. Apra, T.L. Windus, W.A. de Jong 5683 "NWChem: a comprehensive and scalable open-source 5684 solution for large scale molecular simulations" 5685 Comput. Phys. Commun. 181, 1477 (2010) 5686 doi:10.1016/j.cpc.2010.04.018 5687 5688 AUTHORS 5689 ------- 5690 E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, 5691 T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, 5692 A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, 5693 K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, 5694 O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, 5695 Eric Hermes, L. Janssen, J. E. Moore, J. C. Becca, V. Konjkov, 5696 D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, 5697 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 5698 P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, 5699 M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, 5700 M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 5701 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 5702 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, 5703 J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, 5704 P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, 5705 D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, 5706 J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, 5707 T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, 5708 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. 5709 Aggregate GFloating-point ops: 44.69 5710 Aggregate GFLOPS (Real_time): 0.6333 5711 Aggregate GFLOPS (Proc_time): 0.7686 5712 Average GFLOPS: 0.3166 5713 Max GFLOPS: 0.4679 5714 Min GFLOPS: 0.1654 5715 5716 Total times cpu: 58.1s wall: 70.6s 5717