1 argument 1 = /home/edo/park/nwchem.last/QA/tests/dimqm_fd_pol/dimqm_fd_pol.nw 2 NWChem w/ OpenMP: maximum threads = 1 3 4 5 6============================== echo of input deck ============================== 7 8echo 9start 10title "H2O on Ag" 11#print high 12geometry units angstrom nocenter noautoz 13 O 8.77800 .0000000000 .0000000000 14 H 9.30230 .0000000000 .7545655371 15 H 9.30230 .0000000000 -.7545655371 16symmetry c1 17end 18 19basis spherical 20 * library 6-311G 21end 22 23driver 24 maxiter 100 25end 26 27dft 28 iterations 200 29 xc xpbe96 1.0 cpbe96 1.0 30 grid medium 31end 32 33dimqm 34 PIM 35 Algorithm 1 36 screen GAU 1.0d0 37 tolerance 1.0d-7 38end 39 40dimpar 41 Ag 42 rad 1.4445 43 bound 3.7180 44 drude 9.2093 0.0200 EV 45 END 46 47 xyz 48 55 49 Ag 0.0000000 0.0000000 0.0000000 50 Ag 2.8890000 0.0000000 0.0000000 51 Ag 5.7780000 0.0000000 0.0000000 52 Ag 1.2913830 2.5827660 0.0000000 53 Ag 4.1803830 2.5827660 0.0000000 54 Ag 2.5827660 5.1655320 0.0000000 55 Ag 1.2971610 0.8031420 2.4527610 56 Ag 4.1861610 0.8031420 2.4527610 57 Ag 2.5885440 3.3859080 2.4527610 58 Ag 2.5943220 1.6062840 4.9055220 59 Ag -1.2856050 2.0916360 1.5196140 60 Ag 0.0115560 2.8918890 3.9723750 61 Ag 0.0057780 4.6744020 1.5196140 62 Ag -2.5712100 4.1832720 3.0392280 63 Ag 1.2913830 0.7981186 -2.4563564 64 Ag 4.1803830 0.7981186 -2.4563564 65 Ag 2.5827660 1.5962373 -4.9127128 66 Ag 2.5885440 3.3790175 -2.4622450 67 Ag -1.2856050 2.0915899 -1.5196775 68 Ag 0.0115560 4.6715960 -1.5228184 69 Ag 0.0057780 2.8897085 -3.9760339 70 Ag -2.5712100 4.1831798 -3.0393549 71 Ag 1.2913830 -2.0895015 -1.5181119 72 Ag 4.1803830 -2.0895015 -1.5181119 73 Ag 2.5827660 -4.1790030 -3.0362237 74 Ag 2.5885440 -1.2975602 -3.9745122 75 Ag -1.2856050 -0.7989623 -2.4588264 76 Ag 0.0115560 -0.0046837 -4.9135286 77 Ag 0.0057780 -2.8884638 -3.9769382 78 Ag -2.5712100 -1.5979245 -4.9176528 79 Ag 1.2913830 -2.0895017 1.5181116 80 Ag 4.1803830 -2.0895017 1.5181116 81 Ag 2.5827660 -4.1790034 3.0362233 82 Ag 2.5885440 -4.1809539 0.0058612 83 Ag -1.2856050 -2.5853758 0.0000391 84 Ag 0.0115560 -4.6744907 -1.5139095 85 Ag 0.0057780 -4.6748775 1.5181507 86 Ag -2.5712100 -5.1707515 0.0000782 87 Ag 2.5885440 -1.2864116 3.9781346 88 Ag -1.2856050 -0.7988879 2.4588505 89 Ag 0.0115560 -2.8843106 3.9778810 90 Ag 0.0057780 -0.0007696 4.9152070 91 Ag -2.5712100 -1.5977759 4.9177011 92 Ag -2.8890000 0.0000000 0.0000000 93 Ag -5.7780000 0.0000000 0.0000000 94 Ag -4.1803830 2.0895016 -1.5181117 95 Ag -4.1861610 2.0914523 1.5122503 96 Ag -2.5885440 4.1809539 -0.0058614 97 Ag -4.1803830 -0.7981185 -2.4563565 98 Ag -2.5885440 1.2864113 -3.9781347 99 Ag -4.1803830 -2.5827660 -0.0000001 100 Ag -2.5885440 -3.3859079 -2.4527612 101 Ag -4.1803830 -0.7981188 2.4563564 102 Ag -2.5885440 -3.3790176 2.4622448 103 Ag -2.5885440 1.2975600 3.9745122 104 end 105END 106 107property 108 aoresponse 1 0.14 109end 110set dbg:xterm /usr/bin/xterm 111set dbg:gdb /opt/intel/compilers_and_libraries_2017.0.064/linux/bin/intel64/gdb-ia 112task dft property #debug 113 114================================================================================ 115 116 117 118 119 120 121 Northwest Computational Chemistry Package (NWChem) 6.8 122 ------------------------------------------------------ 123 124 125 Environmental Molecular Sciences Laboratory 126 Pacific Northwest National Laboratory 127 Richland, WA 99352 128 129 Copyright (c) 1994-2018 130 Pacific Northwest National Laboratory 131 Battelle Memorial Institute 132 133 NWChem is an open-source computational chemistry package 134 distributed under the terms of the 135 Educational Community License (ECL) 2.0 136 A copy of the license is included with this distribution 137 in the LICENSE.TXT file 138 139 ACKNOWLEDGMENT 140 -------------- 141 142 This software and its documentation were developed at the 143 EMSL at Pacific Northwest National Laboratory, a multiprogram 144 national laboratory, operated for the U.S. Department of Energy 145 by Battelle under Contract Number DE-AC05-76RL01830. Support 146 for this work was provided by the Department of Energy Office 147 of Biological and Environmental Research, Office of Basic 148 Energy Sciences, and the Office of Advanced Scientific Computing. 149 150 151 Job information 152 --------------- 153 154 hostname = lagrange 155 program = /home/edo/park/nwchem.last/bin/LINUX64/nwchem 156 date = Tue Mar 19 11:00:16 2019 157 158 compiled = Tue_Mar_19_10:59:53_2019 159 source = /home/edo/park/nwchem.last 160 nwchem branch = Development 161 nwchem revision = nwchem_on_git-750-g29617e4 162 ga revision = 5.7.0 163 use scalapack = F 164 input = /home/edo/park/nwchem.last/QA/tests/dimqm_fd_pol/dimqm_fd_pol.nw 165 prefix = dimqm_fd_pol. 166 data base = ./dimqm_fd_pol.db 167 status = startup 168 nproc = 2 169 time left = -1s 170 171 172 173 Memory information 174 ------------------ 175 176 heap = 13107198 doubles = 100.0 Mbytes 177 stack = 13107195 doubles = 100.0 Mbytes 178 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 179 total = 52428793 doubles = 400.0 Mbytes 180 verify = yes 181 hardfail = no 182 183 184 Directory information 185 --------------------- 186 187 0 permanent = . 188 0 scratch = . 189 190 191 192 193 NWChem Input Module 194 ------------------- 195 196 197 H2O on Ag 198 --------- 199 200 Scaling coordinates for geometry "geometry" by 1.889725989 201 (inverse scale = 0.529177249) 202 203 Turning off AUTOSYM since 204 SYMMETRY directive was detected! 205 206 207 208 Geometry "geometry" -> "" 209 ------------------------- 210 211 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 212 213 No. Tag Charge X Y Z 214 ---- ---------------- ---------- -------------- -------------- -------------- 215 1 O 8.0000 8.77800000 0.00000000 0.00000000 216 2 H 1.0000 9.30230000 0.00000000 0.75456554 217 3 H 1.0000 9.30230000 0.00000000 -0.75456554 218 219 Atomic Mass 220 ----------- 221 222 O 15.994910 223 H 1.007825 224 225 226 Effective nuclear repulsion energy (a.u.) 9.5653912874 227 228 Nuclear Dipole moment (a.u.) 229 ---------------------------- 230 X Y Z 231 ---------------- ---------------- ---------------- 232 167.8617139492 0.0000000000 0.0000000000 233 234 235 XYZ format geometry 236 ------------------- 237 3 238 geometry 239 O 8.77800000 0.00000000 0.00000000 240 H 9.30230000 0.00000000 0.75456554 241 H 9.30230000 0.00000000 -0.75456554 242 243 ============================================================================== 244 internuclear distances 245 ------------------------------------------------------------------------------ 246 center one | center two | atomic units | angstroms 247 ------------------------------------------------------------------------------ 248 2 H | 1 O | 1.73635 | 0.91884 249 3 H | 1 O | 1.73635 | 0.91884 250 ------------------------------------------------------------------------------ 251 number of included internuclear distances: 2 252 ============================================================================== 253 254 255 256 ============================================================================== 257 internuclear angles 258 ------------------------------------------------------------------------------ 259 center 1 | center 2 | center 3 | degrees 260 ------------------------------------------------------------------------------ 261 2 H | 1 O | 3 H | 110.41 262 ------------------------------------------------------------------------------ 263 number of included internuclear angles: 1 264 ============================================================================== 265 266 267 268 warning:::::::::::::: from_nwchemrc 269 NWCHEM_BASIS_LIBRARY set to: </usr/local/Cellar/nwchem/6.8.1/share/nwchem/libraries/> 270 but file does not exist ! 271 using compiled in library 272 273 274 Summary of "ao basis" -> "" (spherical) 275 ------------------------------------------------------------------------------ 276 Tag Description Shells Functions and Types 277 ---------------- ------------------------------ ------ --------------------- 278 * 6-311G on all atoms 279 280 281 pbe96 is a nonlocal functional; adding pw91lda local functional. 282 0 ldimqm value before rt_put T 283 Start Input Read 284 NWChem Property Module 285 ---------------------- 286 287 288 H2O on Ag 289 290 291 NWChem DFT Module 292 ----------------- 293 294 295 H2O on Ag 296 297 298 Basis "ao basis" -> "ao basis" (spherical) 299 ----- 300 O (Oxygen) 301 ---------- 302 Exponent Coefficients 303 -------------- --------------------------------------------------------- 304 1 S 8.58850000E+03 0.001895 305 1 S 1.29723000E+03 0.014386 306 1 S 2.99296000E+02 0.070732 307 1 S 8.73771000E+01 0.240001 308 1 S 2.56789000E+01 0.594797 309 1 S 3.74004000E+00 0.280802 310 311 2 S 4.21175000E+01 0.113889 312 2 S 9.62837000E+00 0.920811 313 2 S 2.85332000E+00 -0.003274 314 315 3 P 4.21175000E+01 0.036511 316 3 P 9.62837000E+00 0.237153 317 3 P 2.85332000E+00 0.819702 318 319 4 S 9.05661000E-01 1.000000 320 321 5 P 9.05661000E-01 1.000000 322 323 6 S 2.55611000E-01 1.000000 324 325 7 P 2.55611000E-01 1.000000 326 327 H (Hydrogen) 328 ------------ 329 Exponent Coefficients 330 -------------- --------------------------------------------------------- 331 1 S 3.38650000E+01 0.025494 332 1 S 5.09479000E+00 0.190373 333 1 S 1.15879000E+00 0.852161 334 335 2 S 3.25840000E-01 1.000000 336 337 3 S 1.02741000E-01 1.000000 338 339 340 341 Summary of "ao basis" -> "ao basis" (spherical) 342 ------------------------------------------------------------------------------ 343 Tag Description Shells Functions and Types 344 ---------------- ------------------------------ ------ --------------------- 345 O 6-311G 7 13 4s3p 346 H 6-311G 3 3 3s 347 348 349 350 351 Summary of "ao basis" -> "ao basis" (spherical) 352 ------------------------------------------------------------------------------ 353 Tag Description Shells Functions and Types 354 ---------------- ------------------------------ ------ --------------------- 355 O 6-311G 7 13 4s3p 356 H 6-311G 3 3 3s 357 358 359 Caching 1-el integrals 360 361 General Information 362 ------------------- 363 SCF calculation type: DFT 364 Wavefunction type: closed shell. 365 No. of atoms : 3 366 No. of electrons : 10 367 Alpha electrons : 5 368 Beta electrons : 5 369 Charge : 0 370 Spin multiplicity: 1 371 Use of symmetry is: off; symmetry adaption is: off 372 Maximum number of iterations: 200 373 AO basis - number of functions: 19 374 number of shells: 13 375 Convergence on energy requested: 1.00D-06 376 Convergence on density requested: 1.00D-05 377 Convergence on gradient requested: 5.00D-04 378 379 XC Information 380 -------------- 381 PerdewBurkeErnzerhof Exchange Functional 1.000 382 Perdew 1991 LDA Correlation Functional 1.000 local 383 PerdewBurkeErnz. Correlation Functional 1.000 non-local 384 385 Grid Information 386 ---------------- 387 Grid used for XC integration: medium 388 Radial quadrature: Mura-Knowles 389 Angular quadrature: Lebedev. 390 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 391 --- ---------- --------- --------- --------- 392 O 0.60 49 5.0 434 393 H 0.35 45 7.0 434 394 Grid pruning is: on 395 Number of quadrature shells: 139 396 Spatial weights used: Erf1 397 398 Convergence Information 399 ----------------------- 400 Convergence aids based upon iterative change in 401 total energy or number of iterations. 402 Levelshifting, if invoked, occurs when the 403 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 404 DIIS, if invoked, will attempt to extrapolate 405 using up to (NFOCK): 10 stored Fock matrices. 406 407 Damping( 0%) Levelshifting(0.5) DIIS 408 --------------- ------------------- --------------- 409 dE on: start ASAP start 410 dE off: 2 iters 200 iters 200 iters 411 412 413 Screening Tolerance Information 414 ------------------------------- 415 Density screening/tol_rho: 1.00D-10 416 AO Gaussian exp screening on grid/accAOfunc: 14 417 CD Gaussian exp screening on grid/accCDfunc: 20 418 XC Gaussian exp screening on grid/accXCfunc: 20 419 Schwarz screening/accCoul: 1.00D-08 420 421 422 Superposition of Atomic Density Guess 423 ------------------------------------- 424 425 Sum of atomic energies: -75.77574266 426 427 Non-variational initial energy 428 ------------------------------ 429 430 Total energy = -76.008172 431 1-e energy = -122.354579 432 2-e energy = 36.781016 433 HOMO = -0.485304 434 LUMO = 0.080417 435 436 Time after variat. SCF: 0.1 437 Time prior to 1st pass: 0.1 438 439 Grid_pts file = ./dimqm_fd_pol.gridpts.0 440 Record size in doubles = 12289 No. of grid_pts per rec = 3070 441 Max. records in memory = 12 Max. recs in file = 506625431 442 443 444 Memory utilization after 1st SCF pass: 445 Heap Space remaining (MW): 6.67 6666870 446 Stack Space remaining (MW): 13.11 13106948 447 448 convergence iter energy DeltaE RMS-Dens Diis-err time 449 ---------------- ----- ----------------- --------- --------- --------- ------ 450 d= 0,ls=0.0,diis 1 -76.2789788545 -8.58D+01 3.75D-02 4.70D-01 0.2 451 d= 0,ls=0.0,diis 2 -76.2540518486 2.49D-02 2.21D-02 7.91D-01 0.3 452 d= 0,ls=0.0,diis 3 -76.3204196701 -6.64D-02 2.69D-03 2.37D-02 0.3 453 d= 0,ls=0.0,diis 4 -76.3221295164 -1.71D-03 2.25D-04 1.02D-04 0.4 454 d= 0,ls=0.0,diis 5 -76.3221684743 -3.90D-05 8.02D-06 6.95D-08 0.5 455 d= 0,ls=0.0,diis 6 -76.3221688777 -4.03D-07 6.93D-07 4.50D-10 0.6 456 457 458 Total DFT energy = -76.325606296064 459 One electron energy = -123.763583004201 460 Coulomb energy = 47.189123585403 461 Exchange-Corr. energy = -9.313100746287 462 Nuclear repulsion energy = 9.565391287357 463 464 Numeric. integr. density = 10.000000850554 465 466 Total iterative time = 0.5s 467 468 469 DIM/QM Results 470 -------------- 471 472 473 ================================================== 474 DIM/QM Energy 475 -------------------------------------------------- 476 Polarization (Dipole, el.) = -0.1128960374 477 Polarization (Dipole, nuc) = 0.1094586747 478 Total Energy = -0.0034373627 479 ================================================== 480 481 ElementsAg 482 483 ================================================== 484 DIM COORDINATES 485 -------------------------------------------------- 486 X Y Z 487 -------------------------------------------------- 488 1 Ag 0.00000 0.00000 0.00000 489 2 Ag 5.45942 0.00000 0.00000 490 3 Ag 10.91884 0.00000 0.00000 491 4 Ag 2.44036 4.88072 0.00000 492 5 Ag 7.89978 4.88072 0.00000 493 6 Ag 4.88072 9.76144 0.00000 494 7 Ag 2.45128 1.51772 4.63505 495 8 Ag 7.91070 1.51772 4.63505 496 9 Ag 4.89164 6.39844 4.63505 497 10 Ag 4.90256 3.03544 9.27009 498 11 Ag -2.42944 3.95262 2.87165 499 12 Ag 0.02184 5.46488 7.50670 500 13 Ag 0.01092 8.83334 2.87165 501 14 Ag -4.85888 7.90524 5.74331 502 15 Ag 2.44036 1.50823 -4.64184 503 16 Ag 7.89978 1.50823 -4.64184 504 17 Ag 4.88072 3.01645 -9.28368 505 18 Ag 4.89164 6.38542 -4.65297 506 19 Ag -2.42944 3.95253 -2.87177 507 20 Ag 0.02184 8.82804 -2.87771 508 21 Ag 0.01092 5.46076 -7.51362 509 22 Ag -4.85888 7.90506 -5.74355 510 23 Ag 2.44036 -3.94859 -2.86882 511 24 Ag 7.89978 -3.94859 -2.86882 512 25 Ag 4.88072 -7.89717 -5.73763 513 26 Ag 4.89164 -2.45203 -7.51074 514 27 Ag -2.42944 -1.50982 -4.64651 515 28 Ag 0.02184 -0.00885 -9.28522 516 29 Ag 0.01092 -5.45841 -7.51532 517 30 Ag -4.85888 -3.01964 -9.29302 518 31 Ag 2.44036 -3.94859 2.86882 519 32 Ag 7.89978 -3.94859 2.86882 520 33 Ag 4.88072 -7.89717 5.73763 521 34 Ag 4.89164 -7.90086 0.01108 522 35 Ag -2.42944 -4.88565 0.00007 523 36 Ag 0.02184 -8.83351 -2.86087 524 37 Ag 0.01092 -8.83424 2.86889 525 38 Ag -4.85888 -9.77130 0.00015 526 39 Ag 4.89164 -2.43097 7.51759 527 40 Ag -2.42944 -1.50968 4.64655 528 41 Ag 0.02184 -5.45056 7.51711 529 42 Ag 0.01092 -0.00145 9.28840 530 43 Ag -4.85888 -3.01936 9.29311 531 44 Ag -5.45942 0.00000 0.00000 532 45 Ag -10.91884 0.00000 0.00000 533 46 Ag -7.89978 3.94859 -2.86882 534 47 Ag -7.91070 3.95227 2.85774 535 48 Ag -4.89164 7.90086 -0.01108 536 49 Ag -7.89978 -1.50823 -4.64184 537 50 Ag -4.89164 2.43097 -7.51759 538 51 Ag -7.89978 -4.88072 -0.00000 539 52 Ag -4.89164 -6.39844 -4.63505 540 53 Ag -7.89978 -1.50823 4.64184 541 54 Ag -4.89164 -6.38542 4.65297 542 55 Ag -4.89164 2.45203 7.51074 543 544 ============================================================ 545 Total induced dipole moment in DIM system : 546 ------------------------------------------------------------ 547 A.U.: 1.22260650 -0.00027555 -0.00034227 548 Debye: 3.10755564 -0.00070037 -0.00086995 549 ============================================================ 550 551 ================================================== 552 Induced dipoles for each DIM atom : 553 -------------------------------------------------- 554 ATOM Dipole 555 X Y Z 556 -------------------------------------------------- 557 1 Ag 0.07302 0.00001 0.00001 558 2 Ag 0.19726 -0.00007 -0.00007 559 3 Ag 0.55712 -0.00005 -0.00011 560 4 Ag 0.01812 -0.02035 0.00000 561 5 Ag 0.02667 -0.06402 -0.00006 562 6 Ag 0.00427 -0.02513 0.00001 563 7 Ag 0.01172 -0.00624 -0.01994 564 8 Ag 0.00970 -0.01902 -0.06484 565 9 Ag 0.00304 -0.00595 -0.00635 566 10 Ag 0.00189 -0.00776 -0.02444 567 11 Ag 0.00827 -0.00789 -0.00687 568 12 Ag 0.00475 -0.00533 -0.00449 569 13 Ag 0.00521 -0.00601 -0.00480 570 14 Ag 0.00700 -0.00741 -0.00547 571 15 Ag 0.01172 -0.00622 0.01984 572 16 Ag 0.00972 -0.01879 0.06448 573 17 Ag 0.00181 -0.00771 0.02430 574 18 Ag 0.00290 -0.00596 0.00629 575 19 Ag 0.00825 -0.00792 0.00690 576 20 Ag 0.00516 -0.00598 0.00488 577 21 Ag 0.00461 -0.00530 0.00452 578 22 Ag 0.00696 -0.00742 0.00549 579 23 Ag 0.01567 0.01635 0.01241 580 24 Ag 0.02024 0.05080 0.04107 581 25 Ag 0.00334 0.02024 0.01513 582 26 Ag 0.00244 0.00196 0.00958 583 27 Ag 0.00763 0.00269 0.01016 584 28 Ag 0.00461 0.00183 0.00681 585 29 Ag 0.00496 0.00214 0.00720 586 30 Ag 0.00685 0.00282 0.00884 587 31 Ag 0.01570 0.01642 -0.01236 588 32 Ag 0.02025 0.05087 -0.04098 589 33 Ag 0.00335 0.02027 -0.01509 590 34 Ag 0.00322 0.00783 0.00009 591 35 Ag 0.00863 0.01045 0.00002 592 36 Ag 0.00496 0.00735 0.00003 593 37 Ag 0.00498 0.00736 -0.00005 594 38 Ag 0.00703 0.00919 0.00001 595 39 Ag 0.00239 0.00208 -0.00951 596 40 Ag 0.00760 0.00271 -0.01016 597 41 Ag 0.00493 0.00211 -0.00721 598 42 Ag 0.00463 0.00184 -0.00683 599 43 Ag 0.00685 0.00284 -0.00883 600 44 Ag 0.02733 0.00001 0.00000 601 45 Ag 0.01313 0.00001 0.00000 602 46 Ag 0.00448 -0.00296 0.00209 603 47 Ag 0.00450 -0.00298 -0.00207 604 48 Ag 0.00400 -0.00320 0.00002 605 49 Ag 0.00433 0.00118 0.00349 606 50 Ag 0.00419 -0.00101 0.00351 607 51 Ag 0.00457 0.00361 -0.00000 608 52 Ag 0.00407 0.00260 0.00217 609 53 Ag 0.00433 0.00118 -0.00348 610 54 Ag 0.00406 0.00261 -0.00216 611 55 Ag 0.00421 -0.00096 -0.00351 612 ================================================== 613 614 615 DFT Final Molecular Orbital Analysis 616 ------------------------------------ 617 618 Vector 1 Occ=2.000000D+00 E=-1.873323D+01 619 MO Center= 8.8D+00, -4.1D-10, -3.1D-10, r^2= 1.5D-02 620 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 621 ----- ------------ --------------- ----- ------------ --------------- 622 1 0.551722 1 O s 2 0.469122 1 O s 623 624 Vector 2 Occ=2.000000D+00 E=-9.642339D-01 625 MO Center= 9.0D+00, -2.0D-07, -4.9D-07, r^2= 4.9D-01 626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 627 ----- ------------ --------------- ----- ------------ --------------- 628 6 0.533762 1 O s 10 0.399536 1 O s 629 2 -0.183174 1 O s 7 0.121558 1 O px 630 1 -0.114836 1 O s 14 0.113456 2 H s 631 17 0.113456 3 H s 3 0.066660 1 O px 632 11 0.064711 1 O px 15 0.044462 2 H s 633 634 Vector 3 Occ=2.000000D+00 E=-5.241756D-01 635 MO Center= 9.0D+00, -7.7D-15, 9.1D-08, r^2= 7.6D-01 636 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 637 ----- ------------ --------------- ----- ------------ --------------- 638 9 0.361919 1 O pz 5 0.238510 1 O pz 639 13 0.198667 1 O pz 15 0.186025 2 H s 640 18 -0.186026 3 H s 14 0.172494 2 H s 641 17 -0.172494 3 H s 16 0.066154 2 H s 642 19 -0.066155 3 H s 643 644 Vector 4 Occ=2.000000D+00 E=-3.164309D-01 645 MO Center= 8.6D+00, -4.5D-07, -4.4D-07, r^2= 6.4D-01 646 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 647 ----- ------------ --------------- ----- ------------ --------------- 648 11 0.400383 1 O px 7 0.363305 1 O px 649 10 -0.318464 1 O s 3 0.264334 1 O px 650 6 -0.229745 1 O s 15 0.087064 2 H s 651 18 0.087066 3 H s 14 0.081211 2 H s 652 17 0.081211 3 H s 2 0.077531 1 O s 653 654 Vector 5 Occ=2.000000D+00 E=-2.581470D-01 655 MO Center= 8.8D+00, 4.9D-07, 7.8D-15, r^2= 6.2D-01 656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 657 ----- ------------ --------------- ----- ------------ --------------- 658 12 0.498878 1 O py 8 0.423208 1 O py 659 4 0.302773 1 O py 660 661 Vector 6 Occ=0.000000D+00 E=-1.303651D-03 662 MO Center= 9.5D+00, -2.5D-07, -1.8D-05, r^2= 3.1D+00 663 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 664 ----- ------------ --------------- ----- ------------ --------------- 665 10 0.907762 1 O s 16 -0.741514 2 H s 666 19 -0.741538 3 H s 11 0.242939 1 O px 667 6 0.202466 1 O s 7 0.166693 1 O px 668 15 -0.138249 2 H s 18 -0.138247 3 H s 669 3 0.097799 1 O px 2 -0.072331 1 O s 670 671 Vector 7 Occ=0.000000D+00 E= 7.994414D-02 672 MO Center= 9.4D+00, -1.5D-13, 1.8D-05, r^2= 3.8D+00 673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 674 ----- ------------ --------------- ----- ------------ --------------- 675 16 1.373065 2 H s 19 -1.373054 3 H s 676 13 -0.554384 1 O pz 9 -0.235662 1 O pz 677 5 -0.167223 1 O pz 15 0.115522 2 H s 678 18 -0.115519 3 H s 14 0.030386 2 H s 679 17 -0.030385 3 H s 680 681 Vector 8 Occ=0.000000D+00 E= 3.566430D-01 682 MO Center= 8.9D+00, 3.7D-13, -3.0D-05, r^2= 2.4D+00 683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 684 ----- ------------ --------------- ----- ------------ --------------- 685 15 1.473060 2 H s 18 -1.473138 3 H s 686 13 -1.070884 1 O pz 16 -0.962772 2 H s 687 19 0.962803 3 H s 9 -0.208341 1 O pz 688 5 -0.132984 1 O pz 14 0.121478 2 H s 689 17 -0.121484 3 H s 690 691 Vector 9 Occ=0.000000D+00 E= 3.706120D-01 692 MO Center= 9.4D+00, 7.1D-08, 3.0D-05, r^2= 2.2D+00 693 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 694 ----- ------------ --------------- ----- ------------ --------------- 695 15 1.639927 2 H s 18 1.639857 3 H s 696 10 -1.151880 1 O s 11 -0.834739 1 O px 697 16 -0.686199 2 H s 19 -0.686153 3 H s 698 7 -0.191761 1 O px 6 -0.154311 1 O s 699 14 0.121956 2 H s 17 0.121950 3 H s 700 701 Vector 10 Occ=0.000000D+00 E= 7.000042D-01 702 MO Center= 8.8D+00, -6.6D-06, 1.1D-12, r^2= 1.3D+00 703 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 704 ----- ------------ --------------- ----- ------------ --------------- 705 12 1.120692 1 O py 8 -0.806319 1 O py 706 4 -0.273235 1 O py 707 708 Vector 11 Occ=0.000000D+00 E= 7.038613D-01 709 MO Center= 8.5D+00, 6.6D-06, -5.3D-07, r^2= 1.3D+00 710 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 711 ----- ------------ --------------- ----- ------------ --------------- 712 11 1.417486 1 O px 7 -0.793719 1 O px 713 10 0.531288 1 O s 15 -0.395272 2 H s 714 18 -0.395274 3 H s 3 -0.255053 1 O px 715 6 0.088156 1 O s 16 -0.078603 2 H s 716 19 -0.078594 3 H s 14 -0.039325 2 H s 717 718 Vector 12 Occ=0.000000D+00 E= 8.313475D-01 719 MO Center= 8.7D+00, -1.1D-13, 3.8D-07, r^2= 1.9D+00 720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 721 ----- ------------ --------------- ----- ------------ --------------- 722 13 1.862572 1 O pz 9 -0.836014 1 O pz 723 16 -0.839542 2 H s 19 0.839543 3 H s 724 15 -0.325483 2 H s 18 0.325488 3 H s 725 5 -0.255616 1 O pz 726 727 Vector 13 Occ=0.000000D+00 E= 1.092292D+00 728 MO Center= 9.0D+00, 3.2D-07, 1.6D-06, r^2= 1.5D+00 729 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 730 ----- ------------ --------------- ----- ------------ --------------- 731 10 2.980505 1 O s 6 -1.814285 1 O s 732 11 0.690309 1 O px 15 -0.675437 2 H s 733 18 -0.675436 3 H s 16 -0.389277 2 H s 734 19 -0.389274 3 H s 2 0.243691 1 O s 735 1 0.123388 1 O s 7 -0.076540 1 O px 736 737 Vector 14 Occ=0.000000D+00 E= 2.051179D+00 738 MO Center= 9.3D+00, -1.3D-09, -1.1D-05, r^2= 1.5D+00 739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 740 ----- ------------ --------------- ----- ------------ --------------- 741 15 1.687772 2 H s 18 1.687795 3 H s 742 14 -1.088444 2 H s 17 -1.088460 3 H s 743 10 -0.593618 1 O s 16 -0.512831 2 H s 744 19 -0.512842 3 H s 11 -0.404003 1 O px 745 3 0.159930 1 O px 6 -0.073867 1 O s 746 747 Vector 15 Occ=0.000000D+00 E= 2.105658D+00 748 MO Center= 9.3D+00, -6.6D-16, 1.2D-05, r^2= 1.6D+00 749 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 750 ----- ------------ --------------- ----- ------------ --------------- 751 15 1.719408 2 H s 18 -1.719385 3 H s 752 14 -1.099415 2 H s 17 1.099400 3 H s 753 16 -0.834650 2 H s 19 0.834643 3 H s 754 13 -0.350552 1 O pz 5 0.200124 1 O pz 755 9 -0.039208 1 O pz 756 757 Vector 16 Occ=0.000000D+00 E= 4.618562D+00 758 MO Center= 8.8D+00, 6.6D-09, 5.0D-16, r^2= 4.3D-01 759 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 760 ----- ------------ --------------- ----- ------------ --------------- 761 8 1.393755 1 O py 4 -1.261295 1 O py 762 12 -0.546794 1 O py 763 764 Vector 17 Occ=0.000000D+00 E= 4.723593D+00 765 MO Center= 8.8D+00, 5.0D-09, -2.6D-08, r^2= 4.3D-01 766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 767 ----- ------------ --------------- ----- ------------ --------------- 768 7 1.441554 1 O px 3 -1.262382 1 O px 769 11 -0.699058 1 O px 15 0.366776 2 H s 770 18 0.366775 3 H s 10 -0.349390 1 O s 771 14 -0.242015 2 H s 17 -0.242015 3 H s 772 6 0.084895 1 O s 773 774 Vector 18 Occ=0.000000D+00 E= 4.893854D+00 775 MO Center= 8.8D+00, 4.0D-16, 4.7D-08, r^2= 4.7D-01 776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 777 ----- ------------ --------------- ----- ------------ --------------- 778 9 1.537567 1 O pz 5 -1.272999 1 O pz 779 13 -0.894430 1 O pz 15 0.395055 2 H s 780 18 -0.395055 3 H s 14 -0.316350 2 H s 781 17 0.316351 3 H s 16 0.166774 2 H s 782 19 -0.166774 3 H s 783 784 Vector 19 Occ=0.000000D+00 E= 4.933804D+01 785 MO Center= 8.8D+00, 1.4D-10, 2.1D-10, r^2= 3.6D-02 786 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 787 ----- ------------ --------------- ----- ------------ --------------- 788 2 -2.330429 1 O s 1 2.245702 1 O s 789 10 -0.253518 1 O s 6 0.249350 1 O s 790 11 -0.048946 1 O px 15 0.046308 2 H s 791 18 0.046308 3 H s 16 0.032618 2 H s 792 19 0.032618 3 H s 793 794 795 center of mass 796 -------------- 797 x = 16.69889814 y = 0.00000000 z = 0.00000000 798 799 moments of inertia (a.u.) 800 ------------------ 801 4.098328124931 0.000000000000 0.000000000000 802 0.000000000000 5.855551995131 0.000000000000 803 0.000000000000 0.000000000000 1.757223870200 804 805 Multipole analysis of the density 806 --------------------------------- 807 808 L x y z total alpha beta nuclear 809 - - - - ----- ----- ---- ------- 810 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 811 812 1 1 0 0 0.974958 -83.443378 -83.443378 167.861714 813 1 0 1 0 0.000001 0.000000 0.000000 0.000000 814 1 0 0 1 0.000003 0.000002 0.000002 0.000000 815 816 2 2 0 0 27.984397 -1395.670873 -1395.670873 2819.326144 817 2 1 1 0 0.000010 0.000005 0.000005 0.000000 818 2 1 0 1 0.000054 0.000027 0.000027 0.000000 819 2 0 2 0 -5.403319 -2.701660 -2.701660 0.000000 820 2 0 1 1 0.000000 0.000000 0.000000 0.000000 821 2 0 0 2 -3.040394 -3.553451 -3.553451 4.066508 822 823 *** CALLING NEW AORESP DRIVER FOR CLOSED AND OPEN SHELLS *** 824 Entering AOResponse driver routine 825 826 827-------------------------------------------------------------------------------- 828 829 **************** 830 *** RESPONSE *** 831 **************** 832 833 Response module for NWChem and dynamic CPKS solver 834 developed by J. Autschbach and coworkers, SUNY Buffalo 835 The methodology used in this program is described in 836 ChemPhysChem 12 (2011), 3224-3235 (main reference) 837 J. Chem. Phys. 123 (2005), 114103 838 J. Chem. Phys. 122 (2005), 224115 839 J. Chem. Phys. 122 (2005), 074105 840 Comp. Lett. 3 (2007), 131-150 (contact JA for a copy) 841 Please cite this work in publications based on results 842 obtained with this code. Thank you! 843 844 For extension of response module to open shell 845 calculations please acknowledge: 846 F. Aquino, Northwestern University, Schatz Rsrch Group 847 The update to the methodology is described in 848 J. Phys. Chem. A 118 (2014) 517-525 849 850 851 852 ----------------------------------------------- 853 Solving response equations for perturbing field 854 ----------------------------------------------- 855 856 number of frequencies: 1 857 frequency in a.u.: 0.1400000E+00 858 Perturbing field: electric 859 Using El. Dipole Length Gauge 860 861 Setting up CPKS with frequency omega = 0.14000000 a.u. 862 863 864 NWChem Dynamic CPHF Module 865 -------------------------- 866 867 868 scftype = RHF 869 nclosed = 5 870 nopen = 0 871 variables = 140 872 num. vecs = 3 873 tolerance = 1.0D-04 874 max. iter = 50 875 876 DIM/QM Results 877 -------------- 878 879 880 ================================================== 881 DIM/QM Energy 882 -------------------------------------------------- 883 Polarization (Dipole, el.) = -0.1128959682 884 Polarization (Dipole, nuc) = 0.1094586058 885 Total Energy = -0.0034373624 886 ================================================== 887 888 ElementsAg 889 890 ================================================== 891 DIM COORDINATES 892 -------------------------------------------------- 893 X Y Z 894 -------------------------------------------------- 895 1 Ag 0.00000 0.00000 0.00000 896 2 Ag 5.45942 0.00000 0.00000 897 3 Ag 10.91884 0.00000 0.00000 898 4 Ag 2.44036 4.88072 0.00000 899 5 Ag 7.89978 4.88072 0.00000 900 6 Ag 4.88072 9.76144 0.00000 901 7 Ag 2.45128 1.51772 4.63505 902 8 Ag 7.91070 1.51772 4.63505 903 9 Ag 4.89164 6.39844 4.63505 904 10 Ag 4.90256 3.03544 9.27009 905 11 Ag -2.42944 3.95262 2.87165 906 12 Ag 0.02184 5.46488 7.50670 907 13 Ag 0.01092 8.83334 2.87165 908 14 Ag -4.85888 7.90524 5.74331 909 15 Ag 2.44036 1.50823 -4.64184 910 16 Ag 7.89978 1.50823 -4.64184 911 17 Ag 4.88072 3.01645 -9.28368 912 18 Ag 4.89164 6.38542 -4.65297 913 19 Ag -2.42944 3.95253 -2.87177 914 20 Ag 0.02184 8.82804 -2.87771 915 21 Ag 0.01092 5.46076 -7.51362 916 22 Ag -4.85888 7.90506 -5.74355 917 23 Ag 2.44036 -3.94859 -2.86882 918 24 Ag 7.89978 -3.94859 -2.86882 919 25 Ag 4.88072 -7.89717 -5.73763 920 26 Ag 4.89164 -2.45203 -7.51074 921 27 Ag -2.42944 -1.50982 -4.64651 922 28 Ag 0.02184 -0.00885 -9.28522 923 29 Ag 0.01092 -5.45841 -7.51532 924 30 Ag -4.85888 -3.01964 -9.29302 925 31 Ag 2.44036 -3.94859 2.86882 926 32 Ag 7.89978 -3.94859 2.86882 927 33 Ag 4.88072 -7.89717 5.73763 928 34 Ag 4.89164 -7.90086 0.01108 929 35 Ag -2.42944 -4.88565 0.00007 930 36 Ag 0.02184 -8.83351 -2.86087 931 37 Ag 0.01092 -8.83424 2.86889 932 38 Ag -4.85888 -9.77130 0.00015 933 39 Ag 4.89164 -2.43097 7.51759 934 40 Ag -2.42944 -1.50968 4.64655 935 41 Ag 0.02184 -5.45056 7.51711 936 42 Ag 0.01092 -0.00145 9.28840 937 43 Ag -4.85888 -3.01936 9.29311 938 44 Ag -5.45942 0.00000 0.00000 939 45 Ag -10.91884 0.00000 0.00000 940 46 Ag -7.89978 3.94859 -2.86882 941 47 Ag -7.91070 3.95227 2.85774 942 48 Ag -4.89164 7.90086 -0.01108 943 49 Ag -7.89978 -1.50823 -4.64184 944 50 Ag -4.89164 2.43097 -7.51759 945 51 Ag -7.89978 -4.88072 -0.00000 946 52 Ag -4.89164 -6.39844 -4.63505 947 53 Ag -7.89978 -1.50823 4.64184 948 54 Ag -4.89164 -6.38542 4.65297 949 55 Ag -4.89164 2.45203 7.51074 950 951 ============================================================ 952 Total induced dipole moment in DIM system : 953 ------------------------------------------------------------ 954 A.U.: 1.22255361 -0.00027738 -0.00034373 955 Debye: 3.10742121 -0.00070504 -0.00087368 956 ============================================================ 957 958 ================================================== 959 Induced dipoles for each DIM atom : 960 -------------------------------------------------- 961 ATOM Dipole 962 X Y Z 963 -------------------------------------------------- 964 1 Ag 0.07298 0.00001 0.00001 965 2 Ag 0.19727 -0.00007 -0.00007 966 3 Ag 0.55712 -0.00005 -0.00011 967 4 Ag 0.01813 -0.02037 0.00000 968 5 Ag 0.02667 -0.06402 -0.00006 969 6 Ag 0.00426 -0.02513 0.00001 970 7 Ag 0.01172 -0.00625 -0.01996 971 8 Ag 0.00970 -0.01901 -0.06483 972 9 Ag 0.00303 -0.00595 -0.00635 973 10 Ag 0.00188 -0.00776 -0.02444 974 11 Ag 0.00827 -0.00788 -0.00687 975 12 Ag 0.00475 -0.00533 -0.00450 976 13 Ag 0.00522 -0.00602 -0.00480 977 14 Ag 0.00699 -0.00741 -0.00547 978 15 Ag 0.01173 -0.00622 0.01986 979 16 Ag 0.00973 -0.01879 0.06447 980 17 Ag 0.00180 -0.00771 0.02430 981 18 Ag 0.00289 -0.00596 0.00628 982 19 Ag 0.00825 -0.00792 0.00690 983 20 Ag 0.00516 -0.00598 0.00489 984 21 Ag 0.00461 -0.00531 0.00452 985 22 Ag 0.00696 -0.00742 0.00549 986 23 Ag 0.01568 0.01637 0.01242 987 24 Ag 0.02024 0.05079 0.04106 988 25 Ag 0.00334 0.02024 0.01514 989 26 Ag 0.00244 0.00195 0.00958 990 27 Ag 0.00763 0.00269 0.01016 991 28 Ag 0.00461 0.00183 0.00682 992 29 Ag 0.00496 0.00215 0.00720 993 30 Ag 0.00685 0.00282 0.00884 994 31 Ag 0.01571 0.01643 -0.01237 995 32 Ag 0.02025 0.05086 -0.04098 996 33 Ag 0.00334 0.02028 -0.01510 997 34 Ag 0.00322 0.00782 0.00009 998 35 Ag 0.00864 0.01044 0.00002 999 36 Ag 0.00496 0.00735 0.00003 1000 37 Ag 0.00498 0.00736 -0.00005 1001 38 Ag 0.00703 0.00919 0.00001 1002 39 Ag 0.00238 0.00208 -0.00951 1003 40 Ag 0.00761 0.00270 -0.01016 1004 41 Ag 0.00493 0.00211 -0.00722 1005 42 Ag 0.00463 0.00184 -0.00683 1006 43 Ag 0.00685 0.00284 -0.00883 1007 44 Ag 0.02731 0.00001 0.00000 1008 45 Ag 0.01311 0.00001 0.00000 1009 46 Ag 0.00448 -0.00296 0.00209 1010 47 Ag 0.00450 -0.00297 -0.00207 1011 48 Ag 0.00400 -0.00320 0.00002 1012 49 Ag 0.00433 0.00118 0.00349 1013 50 Ag 0.00419 -0.00100 0.00351 1014 51 Ag 0.00457 0.00361 -0.00000 1015 52 Ag 0.00407 0.00261 0.00217 1016 53 Ag 0.00433 0.00118 -0.00348 1017 54 Ag 0.00406 0.00261 -0.00216 1018 55 Ag 0.00421 -0.00096 -0.00351 1019 ================================================== 1020 1021 SCF residual: 2.0604437265729240E-006 1022 1023 1024Iterative solution of linear equations 1025 No. of variables 140 1026 No. of equations 3 1027 Maximum subspace 30 1028 Convergence 1.0D-04 1029 Start time 0.7 1030 1031 ga_lkain filestub:cphf_sol 1032 ga_lkain filesoln:./dimqm_fd_pol.cphf_sol 1033 1034 iter nsub residual time 1035 ---- ------ -------- --------- 1036 1 3 1.85D+00 1.4 1037 2 6 1.44D+00 2.0 1038 3 9 4.95D-02 2.7 1039 4 12 1.02D-03 3.5 1040 5 15 5.72D-05 4.3 1041 1042 Electric Dipole Response Matrix (nonzero elements): 1043 1044 1 2 3 1045 1 4.1951 -0.0000 -0.0001 1046 2 -0.0000 3.4340 -0.0002 1047 3 -0.0001 -0.0002 7.1769 1048 1049 ------------------------------------------ 1050 average: 4.93534 + I 0.00000 1051 1052 1053 DFT Linear Response polarizability / au 1054 Frequency = 0.1400000 / au 1055 Wavelength = 325.4525214 / nm 1056 X Y Z 1057 ----------------------------------------------- 1058 X 4.1951088 -0.0000437 -0.0001466 1059 Y -0.0000444 3.4339777 -0.0001504 1060 Z -0.0001471 -0.0001505 7.1769454 1061 ----------------------------------------------- 1062 Eigenvalues = 4.1951088 3.4339777 7.1769454 1063 Isotropic = 4.9353440 1064 Anisotropic = 3.4264032 1065 ----------------------------------------------- 1066 1067 Magnetic Dipole Response Matrix (nonzero elements): 1068 Optical rotation tensor Beta 1069 1070 1 2 3 1071 1 0.0000 0.0012 -0.0005 1072 2 0.0000 0.0012 38.7607 1073 3 0.0000 -57.5118 -0.0017 1074 1075 ------------------------------------------ 1076 average: -0.00016 + I 0.00000 1077 1078 Principal components and PAS (Real part) 1079 -38.76093 1080 38.76045 1081 0.00000 1082 ------------------------ 1083 average: -0.00016 1084 1085 1 2 3 1086 1 0.0000 0.0000 1.0000 1087 2 -0.7071 0.7071 0.0000 1088 3 0.7071 0.7071 -0.0000 1089Polarizability tensor for DIM system: Frequency-Dependent Real 1090 X Y Z 1091 ----------------------------------------------- 1092 X 4462.9893015 -1.2738726 -0.6846959 1093 Y -1.2738618 4484.6428243 0.8283268 1094 Z -0.6846882 0.8283367 4485.8602361 1095 ----------------------------------------------- 1096 1097Polarizability tensor for DIM system: Frequency-Dependent Imag 1098 X Y Z 1099 ----------------------------------------------- 1100 X 224.0249589 -0.0443103 0.0340473 1101 Y -0.0443114 224.9203932 0.0663601 1102 Z 0.0340439 0.0663563 225.0270224 1103 ----------------------------------------------- 1104 1105 Total time: 0.27598309516906738 1106 Exiting AOResponse driver routine 1107 1108 Task times cpu: 4.3s wall: 4.5s 1109 1110 1111 NWChem Input Module 1112 ------------------- 1113 1114 1115 Summary of allocated global arrays 1116----------------------------------- 1117 No active global arrays 1118 1119 1120 1121 GA Statistics for process 0 1122 ------------------------------ 1123 1124 create destroy get put acc scatter gather read&inc 1125calls: 1066 1066 2.48e+04 3895 1.10e+05 534 0 2303 1126number of processes/call 1.78e+14 -2.20e+15 1.86e+13 0.00e+00 0.00e+00 1127bytes total: 2.77e+07 5.62e+06 1.08e+07 8.00e+01 0.00e+00 1.84e+04 1128bytes remote: 1.19e+07 2.50e+06 2.96e+06 0.00e+00 0.00e+00 0.00e+00 1129Max memory consumed for GA by this process: 116144 bytes 1130 1131MA_summarize_allocated_blocks: starting scan ... 1132heap block 'gridpts', handle 96, address 0xdb60f28: 1133 type of elements: double precision 1134 number of elements: 6291456 1135 address of client space: 0xdb60f80 1136 index for client space: 8852807 1137 total number of bytes: 50331744 1138MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks 1139MA usage statistics: 1140 1141 allocation statistics: 1142 heap stack 1143 ---- ----- 1144 current number of blocks 1 0 1145 maximum number of blocks 25 54 1146 current total bytes 50331744 0 1147 maximum total bytes 51525400 22510648 1148 maximum total K-bytes 51526 22511 1149 maximum total M-bytes 52 23 1150 1151 1152 CITATION 1153 -------- 1154 Please cite the following reference when publishing 1155 results obtained with NWChem: 1156 1157 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 1158 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 1159 E. Apra, T.L. Windus, W.A. de Jong 1160 "NWChem: a comprehensive and scalable open-source 1161 solution for large scale molecular simulations" 1162 Comput. Phys. Commun. 181, 1477 (2010) 1163 doi:10.1016/j.cpc.2010.04.018 1164 1165 AUTHORS 1166 ------- 1167 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 1168 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 1169 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 1170 S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, 1171 Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, 1172 D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, 1173 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 1174 P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, 1175 M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, 1176 M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 1177 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 1178 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, 1179 J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, 1180 P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, 1181 D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, 1182 J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, 1183 T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, 1184 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. 1185 1186 Total times cpu: 4.3s wall: 4.6s 1187