1 argument 1 = dft_si2cb3p86.nw 2 3 4 5============================== echo of input deck ============================== 6echo 7 8start dft_si2cb3p86 9 10title "si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0" 11 12geometry noautoz 13 si 1.69 0. 0. 14 c 0. 0. 0. 15si -1.69 0. 0. 16end 17 18basis spherical 19 * library 6-311g* 20end 21 22dft 23 xc vwn_1_rpa 1. perdew86 nonlocal 0.81 HFexch 0.20 slater 0.80 becke88 nonlocal 0.72 # b3p86 24 decomp 25 convergence energy 1d-8 26end 27 28driver 29 tight 30 clear 31end 32 33task dft optimize 34================================================================================ 35 36 37 38 39 40 41 Northwest Computational Chemistry Package (NWChem) 6.1 42 ------------------------------------------------------ 43 44 45 Environmental Molecular Sciences Laboratory 46 Pacific Northwest National Laboratory 47 Richland, WA 99352 48 49 Copyright (c) 1994-2010 50 Pacific Northwest National Laboratory 51 Battelle Memorial Institute 52 53 NWChem is an open-source computational chemistry package 54 distributed under the terms of the 55 Educational Community License (ECL) 2.0 56 A copy of the license is included with this distribution 57 in the LICENSE.TXT file 58 59 ACKNOWLEDGMENT 60 -------------- 61 62 This software and its documentation were developed at the 63 EMSL at Pacific Northwest National Laboratory, a multiprogram 64 national laboratory, operated for the U.S. Department of Energy 65 by Battelle under Contract Number DE-AC05-76RL01830. Support 66 for this work was provided by the Department of Energy Office 67 of Biological and Environmental Research, Office of Basic 68 Energy Sciences, and the Office of Advanced Scientific Computing. 69 70 71 Job information 72 --------------- 73 74 hostname = moser 75 program = /home/edo/nwchem-6.1/bin/LINUX64/nwchem 76 date = Tue May 1 11:37:32 2012 77 78 compiled = Thu_Mar_29_16:33:13_2012 79 source = /home/edo/nwchem-6.1 80 nwchem branch = 6.1 81 input = dft_si2cb3p86.nw 82 prefix = dft_si2cb3p86. 83 data base = ./dft_si2cb3p86.db 84 status = startup 85 nproc = 1 86 time left = -1s 87 88 89 90 Memory information 91 ------------------ 92 93 heap = 13107201 doubles = 100.0 Mbytes 94 stack = 13107201 doubles = 100.0 Mbytes 95 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 96 total = 52428802 doubles = 400.0 Mbytes 97 verify = yes 98 hardfail = no 99 100 101 Directory information 102 --------------------- 103 104 0 permanent = . 105 0 scratch = . 106 107 108 109 110 NWChem Input Module 111 ------------------- 112 113 114 si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0 115 ------------------------------------------------------------------ 116 117 Scaling coordinates for geometry "geometry" by 1.889725989 118 (inverse scale = 0.529177249) 119 120 ORDER OF PRIMARY AXIS IS BEING SET TO 4 121 D4H symmetry detected 122 123 124 Geometry "geometry" -> "" 125 ------------------------- 126 127 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 128 129 No. Tag Charge X Y Z 130 ---- ---------------- ---------- -------------- -------------- -------------- 131 1 si 14.0000 0.00000000 0.00000000 1.69000000 132 2 c 6.0000 0.00000000 0.00000000 0.00000000 133 3 si 14.0000 0.00000000 0.00000000 -1.69000000 134 135 Atomic Mass 136 ----------- 137 138 si 27.976930 139 c 12.000000 140 141 142 Effective nuclear repulsion energy (a.u.) 83.2906202568 143 144 Nuclear Dipole moment (a.u.) 145 ---------------------------- 146 X Y Z 147 ---------------- ---------------- ---------------- 148 0.0000000000 0.0000000000 0.0000000000 149 150 Symmetry information 151 -------------------- 152 153 Group name D4h 154 Group number 28 155 Group order 16 156 No. of unique centers 2 157 158 Symmetry unique atoms 159 160 1 2 161 162 163 XYZ format geometry 164 ------------------- 165 3 166 geometry 167 si 0.00000000 0.00000000 1.69000000 168 c 0.00000000 0.00000000 0.00000000 169 si 0.00000000 0.00000000 -1.69000000 170 171 ============================================================================== 172 internuclear distances 173 ------------------------------------------------------------------------------ 174 center one | center two | atomic units | angstroms 175 ------------------------------------------------------------------------------ 176 2 c | 1 si | 3.19364 | 1.69000 177 3 si | 2 c | 3.19364 | 1.69000 178 ------------------------------------------------------------------------------ 179 number of included internuclear distances: 2 180 ============================================================================== 181 182 183 184 ============================================================================== 185 internuclear angles 186 ------------------------------------------------------------------------------ 187 center 1 | center 2 | center 3 | degrees 188 ------------------------------------------------------------------------------ 189 1 si | 2 c | 3 si | 180.00 190 ------------------------------------------------------------------------------ 191 number of included internuclear angles: 1 192 ============================================================================== 193 194 195 196 197 198 Summary of "ao basis" -> "" (spherical) 199 ------------------------------------------------------------------------------ 200 Tag Description Shells Functions and Types 201 ---------------- ------------------------------ ------ --------------------- 202 * 6-311g* on all atoms 203 204 205 206 Deleted DRIVER restart files 207 208 209 210 NWChem Geometry Optimization 211 ---------------------------- 212 213 214 215 216 si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0 217 218 219 maximum gradient threshold (gmax) = 0.000015 220 rms gradient threshold (grms) = 0.000010 221 maximum cartesian step threshold (xmax) = 0.000060 222 rms cartesian step threshold (xrms) = 0.000040 223 fixed trust radius (trust) = 0.300000 224 maximum step size to saddle (sadstp) = 0.100000 225 energy precision (eprec) = 5.0D-06 226 maximum number of steps (nptopt) = 20 227 initial hessian option (inhess) = 0 228 line search option (linopt) = 1 229 hessian update option (modupd) = 1 230 saddle point option (modsad) = 0 231 initial eigen-mode to follow (moddir) = 0 232 initial variable to follow (vardir) = 0 233 follow first negative mode (firstneg) = T 234 apply conjugacy (opcg) = F 235 source of zmatrix = 236 237 238 ------------------- 239 Energy Minimization 240 ------------------- 241 242 243 Using diagonal initial Hessian 244 245 -------- 246 Step 0 247 -------- 248 249 250 Geometry "geometry" -> "geometry" 251 --------------------------------- 252 253 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 254 255 No. Tag Charge X Y Z 256 ---- ---------------- ---------- -------------- -------------- -------------- 257 1 si 14.0000 0.00000000 0.00000000 1.69000000 258 2 c 6.0000 0.00000000 0.00000000 0.00000000 259 3 si 14.0000 0.00000000 0.00000000 -1.69000000 260 261 Atomic Mass 262 ----------- 263 264 si 27.976930 265 c 12.000000 266 267 268 Effective nuclear repulsion energy (a.u.) 83.2906202568 269 270 Nuclear Dipole moment (a.u.) 271 ---------------------------- 272 X Y Z 273 ---------------- ---------------- ---------------- 274 0.0000000000 0.0000000000 0.0000000000 275 276 Symmetry information 277 -------------------- 278 279 Group name D4h 280 Group number 28 281 Group order 16 282 No. of unique centers 2 283 284 Symmetry unique atoms 285 286 1 2 287 288 289 NWChem DFT Module 290 ----------------- 291 292 293 si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0 294 295 296 Basis "ao basis" -> "ao basis" (spherical) 297 ----- 298 si (Silicon) 299 ------------ 300 Exponent Coefficients 301 -------------- --------------------------------------------------------- 302 1 S 6.93792300E+04 0.000757 303 1 S 1.03549400E+04 0.005932 304 1 S 2.33387960E+03 0.031088 305 1 S 6.57142950E+02 0.124967 306 1 S 2.14301130E+02 0.386897 307 1 S 7.76291680E+01 0.554888 308 309 2 S 7.76291680E+01 0.177881 310 2 S 3.06308070E+01 0.627765 311 2 S 1.28012950E+01 0.247623 312 313 3 S 3.92686600E+00 1.000000 314 315 4 S 1.45234300E+00 1.000000 316 317 5 S 2.56234000E-01 1.000000 318 319 6 S 9.42790000E-02 1.000000 320 321 7 P 3.35483190E+02 0.008866 322 7 P 7.89003660E+01 0.068299 323 7 P 2.49881500E+01 0.290958 324 7 P 9.21971100E+00 0.732117 325 326 8 P 3.62114000E+00 0.619879 327 8 P 1.45131000E+00 0.439148 328 329 9 P 5.04977000E-01 1.000000 330 331 10 P 1.86317000E-01 1.000000 332 333 11 P 6.54320000E-02 1.000000 334 335 12 D 4.50000000E-01 1.000000 336 337 c (Carbon) 338 ---------- 339 Exponent Coefficients 340 -------------- --------------------------------------------------------- 341 1 S 4.56324000E+03 0.001967 342 1 S 6.82024000E+02 0.015231 343 1 S 1.54973000E+02 0.076127 344 1 S 4.44553000E+01 0.260801 345 1 S 1.30290000E+01 0.616462 346 1 S 1.82773000E+00 0.221006 347 348 2 S 2.09642000E+01 0.114660 349 2 S 4.80331000E+00 0.919999 350 2 S 1.45933000E+00 -0.003031 351 352 3 P 2.09642000E+01 0.040249 353 3 P 4.80331000E+00 0.237594 354 3 P 1.45933000E+00 0.815854 355 356 4 S 4.83456000E-01 1.000000 357 358 5 P 4.83456000E-01 1.000000 359 360 6 S 1.45585000E-01 1.000000 361 362 7 P 1.45585000E-01 1.000000 363 364 8 D 6.26000000E-01 1.000000 365 366 367 368 Summary of "ao basis" -> "ao basis" (spherical) 369 ------------------------------------------------------------------------------ 370 Tag Description Shells Functions and Types 371 ---------------- ------------------------------ ------ --------------------- 372 si 6-311g* 12 26 6s5p1d 373 c 6-311g* 8 18 4s3p1d 374 375 376 Caching 1-el integrals 377 itol2e modified to match energy 378 convergence criterion. 379 tol_rho modified to match energy 380 convergence criterion. 381 382 General Information 383 ------------------- 384 SCF calculation type: DFT 385 Wavefunction type: closed shell. 386 No. of atoms : 3 387 No. of electrons : 34 388 Alpha electrons : 17 389 Beta electrons : 17 390 Charge : 0 391 Spin multiplicity: 1 392 Use of symmetry is: on ; symmetry adaption is: on 393 Maximum number of iterations: 30 394 AO basis - number of functions: 70 395 number of shells: 32 396 Convergence on energy requested: 1.00D-08 397 Convergence on density requested: 1.00D-05 398 Convergence on gradient requested: 5.00D-04 399 400 XC Information 401 -------------- 402 Hartree-Fock (Exact) Exchange 0.200 403 Slater Exchange Functional 0.800 local 404 Becke 1988 Exchange Functional 0.720 non-local 405 Perdew 1986 Correlation Functional 0.810 non-local 406 VWN I RPA Correlation Functional 1.000 local 407 408 Grid Information 409 ---------------- 410 Grid used for XC integration: medium 411 Radial quadrature: Mura-Knowles 412 Angular quadrature: Lebedev. 413 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 414 --- ---------- --------- --------- --------- 415 si 1.10 88 12.0 590 416 c 0.70 49 8.0 434 417 Grid pruning is: on 418 Number of quadrature shells: 137 419 Spatial weights used: Erf1 420 421 Convergence Information 422 ----------------------- 423 Convergence aids based upon iterative change in 424 total energy or number of iterations. 425 Levelshifting, if invoked, occurs when the 426 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 427 DIIS, if invoked, will attempt to extrapolate 428 using up to (NFOCK): 10 stored Fock matrices. 429 430 Damping( 0%) Levelshifting(0.5) DIIS 431 --------------- ------------------- --------------- 432 dE on: start ASAP start 433 dE off: 2 iters 30 iters 30 iters 434 435 436 Screening Tolerance Information 437 ------------------------------- 438 Density screening/tol_rho: 1.00D-11 439 AO Gaussian exp screening on grid/accAOfunc: 18 440 CD Gaussian exp screening on grid/accCDfunc: 20 441 XC Gaussian exp screening on grid/accXCfunc: 20 442 Schwarz screening/accCoul: 1.00D-09 443 444 445 Superposition of Atomic Density Guess 446 ------------------------------------- 447 448 Sum of atomic energies: -615.34174463 449 450 Non-variational initial energy 451 ------------------------------ 452 453 Total energy = -615.871188 454 1-e energy = -1017.170474 455 2-e energy = 318.008666 456 HOMO = -0.238700 457 LUMO = -0.072027 458 459 460 Symmetry analysis of molecular orbitals - initial 461 ------------------------------------------------- 462 463 464 !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated 465 466 Symmetry fudging 467 468 !! scf_movecs_sym_adapt: 6 vectors were symmetry contaminated 469 470 Numbering of irreducible representations: 471 472 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 473 6 b1u 7 b2g 8 b2u 9 eg 10 eu 474 475 Orbital symmetries: 476 477 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g 478 6 a1g 7 a2u 8 eu 9 eu 10 eg 479 11 eg 12 a1g 13 a2u 14 a1g 15 eu 480 16 eu 17 a2u 18 eg 19 eg 20 eu 481 21 eu 22 a1g 23 a2u 24 eu 25 eu 482 26 eg 27 eg 483 484 Time after variat. SCF: 0.3 485 Time prior to 1st pass: 0.3 486 487 Integral file = ./dft_si2cb3p86.aoints.0 488 Record size in doubles = 65536 No. of integs per rec = 43688 489 Max. records in memory = 9 Max. records in file = 38050 490 No. of bits per label = 8 No. of bits per value = 64 491 492 493 #quartets = 6.976D+04 #integrals = 3.747D+05 #direct = 0.0% #cached =100.0% 494 495 496 Grid_pts file = ./dft_si2cb3p86.gridpts.0 497 Record size in doubles = 12289 No. of grid_pts per rec = 3070 498 Max. records in memory = 30 Max. recs in file = 202924 499 500 501 Memory utilization after 1st SCF pass: 502 Heap Space remaining (MW): 12.14 12144909 503 Stack Space remaining (MW): 13.11 13106714 504 505 convergence iter energy DeltaE RMS-Dens Diis-err time 506 ---------------- ----- ----------------- --------- --------- --------- ------ 507 d= 0,ls=0.0,diis 1 -617.5548552619 -7.01D+02 2.02D-02 1.10D+00 0.7 508 d= 0,ls=0.0,diis 2 -617.2950822581 2.60D-01 1.79D-02 1.92D+00 0.7 509 d= 0,ls=0.0,diis 3 -617.5845817213 -2.89D-01 4.01D-03 3.57D-01 0.8 510 d= 0,ls=0.0,diis 4 -617.6363181653 -5.17D-02 1.28D-03 4.64D-03 0.9 511 d= 0,ls=0.0,diis 5 -617.6371201236 -8.02D-04 9.88D-05 6.63D-05 0.9 512 d= 0,ls=0.0,diis 6 -617.6371235317 -3.41D-06 2.42D-05 2.11D-06 1.0 513 d= 0,ls=0.0,diis 7 -617.6371238470 -3.15D-07 1.14D-06 3.92D-09 1.0 514 d= 0,ls=0.0,diis 8 -617.6371238473 -2.95D-10 1.04D-07 9.11D-11 1.1 515 516 517 Total DFT energy = -617.637123847269 518 One electron energy = -1019.485062908168 519 Coulomb energy = 366.332601618690 520 Exchange energy = -45.494532676518 521 Correlation energy = -2.280750138032 522 Nuclear repulsion energy = 83.290620256757 523 524 Numeric. integr. density = 33.999994464309 525 526 Total iterative time = 0.8s 527 528 529 530 Occupations of the irreducible representations 531 ---------------------------------------------- 532 533 irrep alpha beta 534 -------- -------- -------- 535 a1g 6.0 6.0 536 a1u 0.0 0.0 537 a2g 0.0 0.0 538 a2u 5.0 5.0 539 b1g 0.0 0.0 540 b1u 0.0 0.0 541 b2g 0.0 0.0 542 b2u 0.0 0.0 543 eg 2.0 2.0 544 eu 4.0 4.0 545 546 547 DFT Final Molecular Orbital Analysis 548 ------------------------------------ 549 550 Vector 7 Occ=2.000000D+00 E=-3.667085D+00 Symmetry=eg 551 MO Center= -5.6D-17, -2.0D-16, -2.7D-17, r^2= 3.0D+00 552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 553 ----- ------------ --------------- ----- ------------ --------------- 554 11 0.468997 1 Si py 55 -0.468997 3 Si py 555 8 0.274031 1 Si py 52 -0.274031 3 Si py 556 557 Vector 8 Occ=2.000000D+00 E=-3.667085D+00 Symmetry=eu 558 MO Center= 2.3D-17, -6.4D-18, 7.0D-10, r^2= 3.0D+00 559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 560 ----- ------------ --------------- ----- ------------ --------------- 561 10 0.470808 1 Si px 54 0.470808 3 Si px 562 7 0.275084 1 Si px 51 0.275084 3 Si px 563 564 Vector 9 Occ=2.000000D+00 E=-3.667085D+00 Symmetry=eu 565 MO Center= 1.8D-16, 6.8D-16, 8.5D-11, r^2= 3.0D+00 566 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 567 ----- ------------ --------------- ----- ------------ --------------- 568 11 0.470808 1 Si py 55 0.470808 3 Si py 569 8 0.275084 1 Si py 52 0.275084 3 Si py 570 571 Vector 10 Occ=2.000000D+00 E=-3.659506D+00 Symmetry=a2u 572 MO Center= -1.3D-17, 2.2D-18, 1.3D-10, r^2= 3.0D+00 573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 574 ----- ------------ --------------- ----- ------------ --------------- 575 12 0.487285 1 Si pz 56 0.487285 3 Si pz 576 9 0.285427 1 Si pz 53 0.285427 3 Si pz 577 578 Vector 11 Occ=2.000000D+00 E=-3.659499D+00 Symmetry=a1g 579 MO Center= -1.9D-17, -1.1D-16, -1.3D-10, r^2= 3.0D+00 580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 581 ----- ------------ --------------- ----- ------------ --------------- 582 12 -0.487332 1 Si pz 56 0.487332 3 Si pz 583 9 -0.285428 1 Si pz 53 0.285428 3 Si pz 584 585 Vector 12 Occ=2.000000D+00 E=-6.646354D-01 Symmetry=a1g 586 MO Center= -8.7D-19, -3.2D-18, -3.1D-17, r^2= 1.3D+00 587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 588 ----- ------------ --------------- ----- ------------ --------------- 589 32 0.428411 2 C s 36 0.336043 2 C s 590 5 0.239115 1 Si s 49 0.239115 3 Si s 591 28 -0.164196 2 C s 592 593 Vector 13 Occ=2.000000D+00 E=-5.108525D-01 Symmetry=a2u 594 MO Center= 1.7D-17, -4.9D-18, 4.9D-17, r^2= 2.6D+00 595 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 596 ----- ------------ --------------- ----- ------------ --------------- 597 5 0.407859 1 Si s 49 -0.407859 3 Si s 598 35 0.222223 2 C pz 6 0.219240 1 Si s 599 50 -0.219240 3 Si s 4 -0.216423 1 Si s 600 48 0.216423 3 Si s 31 0.150724 2 C pz 601 602 Vector 14 Occ=2.000000D+00 E=-3.458828D-01 Symmetry=a1g 603 MO Center= 5.6D-19, 2.1D-18, 4.0D-17, r^2= 5.9D+00 604 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 605 ----- ------------ --------------- ----- ------------ --------------- 606 6 0.429125 1 Si s 50 0.429125 3 Si s 607 5 0.339872 1 Si s 49 0.339872 3 Si s 608 36 -0.326496 2 C s 32 -0.221376 2 C s 609 4 -0.187610 1 Si s 48 -0.187610 3 Si s 610 18 0.159892 1 Si pz 62 -0.159892 3 Si pz 611 612 Vector 15 Occ=2.000000D+00 E=-2.803527D-01 Symmetry=eu 613 MO Center= -2.7D-16, -4.3D-16, -7.4D-16, r^2= 2.5D+00 614 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 615 ----- ------------ --------------- ----- ------------ --------------- 616 38 0.230896 2 C py 37 0.218389 2 C px 617 34 0.198950 2 C py 33 0.188173 2 C px 618 619 Vector 16 Occ=2.000000D+00 E=-2.803527D-01 Symmetry=eu 620 MO Center= -1.0D-16, 8.2D-17, 1.8D-15, r^2= 2.5D+00 621 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 622 ----- ------------ --------------- ----- ------------ --------------- 623 37 0.230896 2 C px 38 -0.218389 2 C py 624 33 0.198950 2 C px 34 -0.188173 2 C py 625 626 Vector 17 Occ=2.000000D+00 E=-2.787689D-01 Symmetry=a2u 627 MO Center= -1.0D-16, -5.8D-17, 1.9D-15, r^2= 5.4D+00 628 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 629 ----- ------------ --------------- ----- ------------ --------------- 630 6 -0.342308 1 Si s 50 0.342308 3 Si s 631 18 -0.260071 1 Si pz 62 -0.260071 3 Si pz 632 35 0.232265 2 C pz 39 0.174456 2 C pz 633 31 0.161310 2 C pz 15 -0.155320 1 Si pz 634 59 -0.155320 3 Si pz 635 636 Vector 18 Occ=0.000000D+00 E=-1.280261D-01 Symmetry=eg 637 MO Center= -7.4D-17, -2.7D-16, -7.4D-15, r^2= 5.6D+00 638 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 639 ----- ------------ --------------- ----- ------------ --------------- 640 17 -0.321369 1 Si py 61 0.321369 3 Si py 641 20 -0.274835 1 Si py 64 0.274835 3 Si py 642 16 0.206448 1 Si px 60 -0.206448 3 Si px 643 19 0.176554 1 Si px 63 -0.176554 3 Si px 644 645 Vector 19 Occ=0.000000D+00 E=-1.280261D-01 Symmetry=eg 646 MO Center= -2.5D-16, -2.9D-17, 2.5D-15, r^2= 5.6D+00 647 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 648 ----- ------------ --------------- ----- ------------ --------------- 649 16 0.321369 1 Si px 60 -0.321369 3 Si px 650 19 0.274835 1 Si px 63 -0.274835 3 Si px 651 17 0.206448 1 Si py 61 -0.206448 3 Si py 652 20 0.176554 1 Si py 64 -0.176554 3 Si py 653 654 Vector 20 Occ=0.000000D+00 E=-2.884092D-02 Symmetry=eu 655 MO Center= -8.7D-17, -8.3D-17, -5.3D-15, r^2= 5.7D+00 656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 657 ----- ------------ --------------- ----- ------------ --------------- 658 37 0.620144 2 C px 19 -0.419431 1 Si px 659 63 -0.419431 3 Si px 16 -0.279337 1 Si px 660 60 -0.279337 3 Si px 33 0.231905 2 C px 661 38 0.207369 2 C py 29 0.174178 2 C px 662 663 Vector 21 Occ=0.000000D+00 E=-2.884092D-02 Symmetry=eu 664 MO Center= -7.4D-16, 1.0D-15, 4.2D-15, r^2= 5.7D+00 665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 666 ----- ------------ --------------- ----- ------------ --------------- 667 38 0.620144 2 C py 20 -0.419431 1 Si py 668 64 -0.419431 3 Si py 17 -0.279337 1 Si py 669 61 -0.279337 3 Si py 34 0.231905 2 C py 670 37 -0.207369 2 C px 30 0.174178 2 C py 671 672 Vector 22 Occ=0.000000D+00 E= 3.311203D-02 Symmetry=a1g 673 MO Center= 2.5D-16, -8.7D-16, -3.4D-14, r^2= 8.2D+00 674 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 675 ----- ------------ --------------- ----- ------------ --------------- 676 36 1.720665 2 C s 21 0.808432 1 Si pz 677 65 -0.808432 3 Si pz 6 -0.687788 1 Si s 678 50 -0.687788 3 Si s 18 0.255626 1 Si pz 679 62 -0.255626 3 Si pz 32 0.179482 2 C s 680 681 Vector 23 Occ=0.000000D+00 E= 7.200152D-02 Symmetry=a2u 682 MO Center= 7.9D-17, -4.0D-19, 3.2D-14, r^2= 1.2D+01 683 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 684 ----- ------------ --------------- ----- ------------ --------------- 685 21 1.354562 1 Si pz 65 1.354562 3 Si pz 686 6 -1.279957 1 Si s 50 1.279957 3 Si s 687 39 1.042041 2 C pz 688 689 Vector 24 Occ=0.000000D+00 E= 1.562482D-01 Symmetry=eu 690 MO Center= 2.6D-18, -1.6D-17, 5.4D-16, r^2= 8.3D+00 691 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 692 ----- ------------ --------------- ----- ------------ --------------- 693 17 0.841498 1 Si py 61 0.841498 3 Si py 694 20 -0.831662 1 Si py 64 -0.831662 3 Si py 695 696 Vector 25 Occ=0.000000D+00 E= 1.562482D-01 Symmetry=eu 697 MO Center= 3.7D-15, 4.0D-16, -2.4D-14, r^2= 8.3D+00 698 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 699 ----- ------------ --------------- ----- ------------ --------------- 700 16 0.841498 1 Si px 60 0.841498 3 Si px 701 19 -0.831662 1 Si px 63 -0.831662 3 Si px 702 703 Vector 26 Occ=0.000000D+00 E= 1.766057D-01 Symmetry=a2u 704 MO Center= 9.9D-17, -1.6D-17, -6.6D-17, r^2= 8.6D+00 705 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 706 ----- ------------ --------------- ----- ------------ --------------- 707 39 2.251721 2 C pz 6 -2.172190 1 Si s 708 50 2.172190 3 Si s 18 1.488075 1 Si pz 709 62 1.488075 3 Si pz 5 0.562376 1 Si s 710 49 -0.562376 3 Si s 21 -0.190745 1 Si pz 711 65 -0.190745 3 Si pz 712 713 Vector 27 Occ=0.000000D+00 E= 1.787743D-01 Symmetry=eg 714 MO Center= 1.0D-17, 4.2D-18, 2.4D-14, r^2= 1.0D+01 715 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 716 ----- ------------ --------------- ----- ------------ --------------- 717 19 1.063109 1 Si px 63 -1.063109 3 Si px 718 16 -0.789876 1 Si px 60 0.789876 3 Si px 719 20 0.443274 1 Si py 64 -0.443274 3 Si py 720 17 -0.329347 1 Si py 61 0.329347 3 Si py 721 722 Vector 28 Occ=0.000000D+00 E= 1.787743D-01 Symmetry=eg 723 MO Center= -5.1D-17, 1.1D-18, 6.3D-16, r^2= 1.0D+01 724 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 725 ----- ------------ --------------- ----- ------------ --------------- 726 20 1.063109 1 Si py 64 -1.063109 3 Si py 727 17 -0.789876 1 Si py 61 0.789876 3 Si py 728 19 -0.443274 1 Si px 63 0.443274 3 Si px 729 16 0.329347 1 Si px 60 -0.329347 3 Si px 730 731 Vector 29 Occ=0.000000D+00 E= 1.953998D-01 Symmetry=a1g 732 MO Center= -3.4D-15, -7.8D-16, 9.6D-15, r^2= 6.7D+00 733 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 734 ----- ------------ --------------- ----- ------------ --------------- 735 5 1.469395 1 Si s 49 1.469395 3 Si s 736 6 -1.361599 1 Si s 50 -1.361599 3 Si s 737 4 -0.338160 1 Si s 48 -0.338160 3 Si s 738 36 0.321895 2 C s 18 0.151941 1 Si pz 739 62 -0.151941 3 Si pz 740 741 Vector 30 Occ=0.000000D+00 E= 2.415022D-01 Symmetry=a1g 742 MO Center= -3.1D-16, 1.2D-16, -4.6D-15, r^2= 7.8D+00 743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 744 ----- ------------ --------------- ----- ------------ --------------- 745 18 -1.171689 1 Si pz 62 1.171689 3 Si pz 746 36 -0.927611 2 C s 21 0.689364 1 Si pz 747 65 -0.689364 3 Si pz 6 0.631688 1 Si s 748 50 0.631688 3 Si s 32 -0.193748 2 C s 749 750 Vector 31 Occ=0.000000D+00 E= 4.352982D-01 Symmetry=a2u 751 MO Center= -4.3D-17, -2.8D-17, -9.6D-15, r^2= 6.9D+00 752 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 753 ----- ------------ --------------- ----- ------------ --------------- 754 6 -2.260885 1 Si s 50 2.260885 3 Si s 755 39 1.694370 2 C pz 21 1.177837 1 Si pz 756 65 1.177837 3 Si pz 5 1.004595 1 Si s 757 49 -1.004595 3 Si s 35 -0.570694 2 C pz 758 24 -0.297813 1 Si d 0 68 0.297813 3 Si d 0 759 760 Vector 32 Occ=0.000000D+00 E= 4.932100D-01 Symmetry=eu 761 MO Center= 1.3D-15, 2.4D-17, -2.3D-14, r^2= 3.0D+00 762 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 763 ----- ------------ --------------- ----- ------------ --------------- 764 37 1.444361 2 C px 33 -0.973008 2 C px 765 19 -0.320239 1 Si px 63 -0.320239 3 Si px 766 29 -0.261620 2 C px 767 768 Vector 33 Occ=0.000000D+00 E= 4.932100D-01 Symmetry=eu 769 MO Center= 1.3D-18, -7.7D-16, -1.7D-14, r^2= 3.0D+00 770 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 771 ----- ------------ --------------- ----- ------------ --------------- 772 38 1.444361 2 C py 34 -0.973008 2 C py 773 20 -0.320239 1 Si py 64 -0.320239 3 Si py 774 30 -0.261620 2 C py 775 776 Vector 34 Occ=0.000000D+00 E= 5.293974D-01 Symmetry=eg 777 MO Center= 1.7D-17, 1.2D-16, -4.0D-14, r^2= 4.0D+00 778 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 779 ----- ------------ --------------- ----- ------------ --------------- 780 25 0.481929 1 Si d 1 69 0.481929 3 Si d 1 781 23 -0.426456 1 Si d -1 67 -0.426456 3 Si d -1 782 783 784 center of mass 785 -------------- 786 x = 0.00000000 y = 0.00000000 z = 0.00000000 787 788 moments of inertia (a.u.) 789 ------------------ 790 570.691143274242 0.000000000000 0.000000000000 791 0.000000000000 570.691143274242 0.000000000000 792 0.000000000000 0.000000000000 0.000000000000 793 794 Multipole analysis of the density 795 --------------------------------- 796 797 L x y z total alpha beta nuclear 798 - - - - ----- ----- ---- ------- 799 0 0 0 0 0.000000 -17.000000 -17.000000 34.000000 800 801 1 1 0 0 0.000000 0.000000 0.000000 0.000000 802 1 0 1 0 0.000000 0.000000 0.000000 0.000000 803 1 0 0 1 0.000000 0.000000 0.000000 0.000000 804 805 2 2 0 0 -22.570311 -11.285155 -11.285155 0.000000 806 2 1 1 0 0.000000 0.000000 0.000000 0.000000 807 2 1 0 1 0.000000 0.000000 0.000000 0.000000 808 2 0 2 0 -22.570311 -11.285155 -11.285155 0.000000 809 2 0 1 1 0.000000 0.000000 0.000000 0.000000 810 2 0 0 2 -23.261203 -154.421037 -154.421037 285.580870 811 812 813 Parallel integral file used 9 records with 0 large values 814 815 816 817 NWChem DFT Gradient Module 818 -------------------------- 819 820 821 si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0 822 823 824 825 charge = 0.00 826 wavefunction = closed shell 827 828 Using symmetry 829 830 831 DFT ENERGY GRADIENTS 832 833 atom coordinates gradient 834 x y z x y z 835 1 si 0.000000 0.000000 3.193637 0.000000 0.000000 -0.000738 836 2 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 837 3 si 0.000000 0.000000 -3.193637 0.000000 0.000000 0.000738 838 839 ---------------------------------------- 840 | Time | 1-e(secs) | 2-e(secs) | 841 ---------------------------------------- 842 | CPU | 0.00 | 2.11 | 843 ---------------------------------------- 844 | WALL | 0.00 | 2.26 | 845 ---------------------------------------- 846 847@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime 848@ ---- ---------------- -------- -------- -------- -------- -------- -------- 849@ 0 -617.63712385 0.0D+00 0.00074 0.00035 0.00000 0.00000 3.7 850 851 852 853 NWChem DFT Module 854 ----------------- 855 856 857 si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0 858 859 860 Caching 1-el integrals 861 862 General Information 863 ------------------- 864 SCF calculation type: DFT 865 Wavefunction type: closed shell. 866 No. of atoms : 3 867 No. of electrons : 34 868 Alpha electrons : 17 869 Beta electrons : 17 870 Charge : 0 871 Spin multiplicity: 1 872 Use of symmetry is: on ; symmetry adaption is: on 873 Maximum number of iterations: 30 874 AO basis - number of functions: 70 875 number of shells: 32 876 Convergence on energy requested: 1.00D-08 877 Convergence on density requested: 1.00D-05 878 Convergence on gradient requested: 5.00D-04 879 880 XC Information 881 -------------- 882 Hartree-Fock (Exact) Exchange 0.200 883 Slater Exchange Functional 0.800 local 884 Becke 1988 Exchange Functional 0.720 non-local 885 Perdew 1986 Correlation Functional 0.810 non-local 886 VWN I RPA Correlation Functional 1.000 local 887 888 Grid Information 889 ---------------- 890 Grid used for XC integration: medium 891 Radial quadrature: Mura-Knowles 892 Angular quadrature: Lebedev. 893 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 894 --- ---------- --------- --------- --------- 895 si 1.10 88 12.0 590 896 c 0.70 49 8.0 434 897 Grid pruning is: on 898 Number of quadrature shells: 137 899 Spatial weights used: Erf1 900 901 Convergence Information 902 ----------------------- 903 Convergence aids based upon iterative change in 904 total energy or number of iterations. 905 Levelshifting, if invoked, occurs when the 906 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 907 DIIS, if invoked, will attempt to extrapolate 908 using up to (NFOCK): 10 stored Fock matrices. 909 910 Damping( 0%) Levelshifting(0.5) DIIS 911 --------------- ------------------- --------------- 912 dE on: start ASAP start 913 dE off: 2 iters 30 iters 30 iters 914 915 916 Screening Tolerance Information 917 ------------------------------- 918 Density screening/tol_rho: 1.00D-11 919 AO Gaussian exp screening on grid/accAOfunc: 18 920 CD Gaussian exp screening on grid/accCDfunc: 20 921 XC Gaussian exp screening on grid/accXCfunc: 20 922 Schwarz screening/accCoul: 1.00D-09 923 924 925 Loading old vectors from job with title : 926 927si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0 928 929 930 Symmetry analysis of molecular orbitals - initial 931 ------------------------------------------------- 932 933 Numbering of irreducible representations: 934 935 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 936 6 b1u 7 b2g 8 b2u 9 eg 10 eu 937 938 Orbital symmetries: 939 940 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g 941 6 eg 7 eg 8 eu 9 eu 10 a2u 942 11 a1g 12 a1g 13 a2u 14 a1g 15 eu 943 16 eu 17 a2u 18 eg 19 eg 20 eu 944 21 eu 22 a1g 23 a2u 24 eu 25 eu 945 26 a2u 27 eg 946 947 Time after variat. SCF: 3.4 948 Time prior to 1st pass: 3.4 949 950 Integral file = ./dft_si2cb3p86.aoints.0 951 Record size in doubles = 65536 No. of integs per rec = 43688 952 Max. records in memory = 9 Max. records in file = 38048 953 No. of bits per label = 8 No. of bits per value = 64 954 955 956 #quartets = 7.148D+04 #integrals = 3.944D+05 #direct = 0.0% #cached =100.0% 957 958 959 Grid_pts file = ./dft_si2cb3p86.gridpts.0 960 Record size in doubles = 12289 No. of grid_pts per rec = 3070 961 Max. records in memory = 30 Max. recs in file = 202914 962 963 964 Memory utilization after 1st SCF pass: 965 Heap Space remaining (MW): 12.14 12144909 966 Stack Space remaining (MW): 13.11 13106714 967 968 convergence iter energy DeltaE RMS-Dens Diis-err time 969 ---------------- ----- ----------------- --------- --------- --------- ------ 970 d= 0,ls=0.0,diis 1 -617.6371248915 -7.01D+02 1.68D-05 8.99D-07 3.8 971 d= 0,ls=0.0,diis 2 -617.6371246879 2.04D-07 1.42D-05 2.26D-06 3.9 972 d= 0,ls=0.0,diis 3 -617.6371250038 -3.16D-07 4.24D-06 1.12D-07 3.9 973 d= 0,ls=0.0,diis 4 -617.6371250220 -1.83D-08 5.57D-07 1.47D-09 4.0 974 d= 0,ls=0.0,diis 5 -617.6371250223 -2.09D-10 6.96D-08 6.32D-11 4.0 975 976 977 Total DFT energy = -617.637125022256 978 One electron energy = -1019.427311667744 979 Coulomb energy = 366.302730256782 980 Exchange energy = -45.493984276075 981 Correlation energy = -2.280710336870 982 Nuclear repulsion energy = 83.262151001651 983 984 Numeric. integr. density = 33.999994458650 985 986 Total iterative time = 0.7s 987 988 989 990 Occupations of the irreducible representations 991 ---------------------------------------------- 992 993 irrep alpha beta 994 -------- -------- -------- 995 a1g 6.0 6.0 996 a1u 0.0 0.0 997 a2g 0.0 0.0 998 a2u 5.0 5.0 999 b1g 0.0 0.0 1000 b1u 0.0 0.0 1001 b2g 0.0 0.0 1002 b2u 0.0 0.0 1003 eg 2.0 2.0 1004 eu 4.0 4.0 1005 1006 1007 DFT Final Molecular Orbital Analysis 1008 ------------------------------------ 1009 1010 Vector 7 Occ=2.000000D+00 E=-3.667148D+00 Symmetry=eg 1011 MO Center= -5.6D-32, 8.3D-33, 1.5D-16, r^2= 3.0D+00 1012 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1013 ----- ------------ --------------- ----- ------------ --------------- 1014 10 -0.481024 1 Si px 54 0.481024 3 Si px 1015 7 -0.281059 1 Si px 51 0.281059 3 Si px 1016 1017 Vector 8 Occ=2.000000D+00 E=-3.667147D+00 Symmetry=eu 1018 MO Center= -2.8D-20, 3.6D-20, -1.1D-08, r^2= 3.0D+00 1019 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1020 ----- ------------ --------------- ----- ------------ --------------- 1021 11 0.387173 1 Si py 55 0.387173 3 Si py 1022 10 -0.296687 1 Si px 54 -0.296687 3 Si px 1023 8 0.226218 1 Si py 52 0.226218 3 Si py 1024 7 -0.173349 1 Si px 51 -0.173349 3 Si px 1025 1026 Vector 9 Occ=2.000000D+00 E=-3.667147D+00 Symmetry=eu 1027 MO Center= -2.6D-20, -2.0D-20, -8.8D-09, r^2= 3.0D+00 1028 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1029 ----- ------------ --------------- ----- ------------ --------------- 1030 10 0.387173 1 Si px 54 0.387173 3 Si px 1031 11 0.296687 1 Si py 55 0.296687 3 Si py 1032 7 0.226218 1 Si px 51 0.226218 3 Si px 1033 8 0.173349 1 Si py 52 0.173349 3 Si py 1034 1035 Vector 10 Occ=2.000000D+00 E=-3.659569D+00 Symmetry=a2u 1036 MO Center= -5.7D-18, -3.4D-17, -1.3D-16, r^2= 3.0D+00 1037 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1038 ----- ------------ --------------- ----- ------------ --------------- 1039 12 0.487286 1 Si pz 56 0.487286 3 Si pz 1040 9 0.285428 1 Si pz 53 0.285428 3 Si pz 1041 1042 Vector 11 Occ=2.000000D+00 E=-3.659562D+00 Symmetry=a1g 1043 MO Center= 1.4D-31, -1.7D-31, -5.2D-16, r^2= 3.0D+00 1044 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1045 ----- ------------ --------------- ----- ------------ --------------- 1046 12 -0.487332 1 Si pz 56 0.487332 3 Si pz 1047 9 -0.285429 1 Si pz 53 0.285429 3 Si pz 1048 1049 Vector 12 Occ=2.000000D+00 E=-6.645244D-01 Symmetry=a1g 1050 MO Center= -1.3D-15, -7.5D-16, -8.0D-16, r^2= 1.3D+00 1051 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1052 ----- ------------ --------------- ----- ------------ --------------- 1053 32 0.428426 2 C s 36 0.336112 2 C s 1054 5 0.239113 1 Si s 49 0.239113 3 Si s 1055 28 -0.164181 2 C s 1056 1057 Vector 13 Occ=2.000000D+00 E=-5.108070D-01 Symmetry=a2u 1058 MO Center= -8.6D-17, -3.2D-17, -5.3D-16, r^2= 2.6D+00 1059 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1060 ----- ------------ --------------- ----- ------------ --------------- 1061 5 -0.407867 1 Si s 49 0.407867 3 Si s 1062 35 -0.222144 2 C pz 6 -0.219294 1 Si s 1063 50 0.219294 3 Si s 4 0.216422 1 Si s 1064 48 -0.216422 3 Si s 31 -0.150635 2 C pz 1065 1066 Vector 14 Occ=2.000000D+00 E=-3.459486D-01 Symmetry=a1g 1067 MO Center= 7.8D-33, -2.7D-32, 1.2D-15, r^2= 5.9D+00 1068 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1069 ----- ------------ --------------- ----- ------------ --------------- 1070 6 0.429030 1 Si s 50 0.429030 3 Si s 1071 5 0.339966 1 Si s 49 0.339966 3 Si s 1072 36 -0.326501 2 C s 32 -0.221441 2 C s 1073 4 -0.187648 1 Si s 48 -0.187648 3 Si s 1074 18 0.159838 1 Si pz 62 -0.159838 3 Si pz 1075 1076 Vector 15 Occ=2.000000D+00 E=-2.802668D-01 Symmetry=eu 1077 MO Center= -7.0D-17, 6.2D-16, 1.6D-16, r^2= 2.5D+00 1078 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1079 ----- ------------ --------------- ----- ------------ --------------- 1080 38 0.315822 2 C py 34 0.272074 2 C py 1081 17 0.203668 1 Si py 61 0.203668 3 Si py 1082 30 0.178467 2 C py 1083 1084 Vector 16 Occ=2.000000D+00 E=-2.802668D-01 Symmetry=eu 1085 MO Center= 5.7D-16, -2.1D-16, -1.4D-15, r^2= 2.5D+00 1086 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1087 ----- ------------ --------------- ----- ------------ --------------- 1088 37 0.315822 2 C px 33 0.272074 2 C px 1089 16 0.203668 1 Si px 60 0.203668 3 Si px 1090 29 0.178467 2 C px 1091 1092 Vector 17 Occ=2.000000D+00 E=-2.787837D-01 Symmetry=a2u 1093 MO Center= 7.1D-16, -2.3D-16, 1.4D-16, r^2= 5.4D+00 1094 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1095 ----- ------------ --------------- ----- ------------ --------------- 1096 6 0.342235 1 Si s 50 -0.342235 3 Si s 1097 18 0.260054 1 Si pz 62 0.260054 3 Si pz 1098 35 -0.232316 2 C pz 39 -0.174603 2 C pz 1099 31 -0.161312 2 C pz 15 0.155294 1 Si pz 1100 59 0.155294 3 Si pz 1101 1102 Vector 18 Occ=0.000000D+00 E=-1.280578D-01 Symmetry=eg 1103 MO Center= -7.5D-16, -5.4D-16, -1.3D-15, r^2= 5.6D+00 1104 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1105 ----- ------------ --------------- ----- ------------ --------------- 1106 16 0.354088 1 Si px 60 -0.354088 3 Si px 1107 19 0.302758 1 Si px 63 -0.302758 3 Si px 1108 1109 Vector 19 Occ=0.000000D+00 E=-1.280578D-01 Symmetry=eg 1110 MO Center= -6.4D-16, 5.9D-16, -8.4D-15, r^2= 5.6D+00 1111 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1112 ----- ------------ --------------- ----- ------------ --------------- 1113 17 -0.354088 1 Si py 61 0.354088 3 Si py 1114 20 -0.302758 1 Si py 64 0.302758 3 Si py 1115 1116 Vector 20 Occ=0.000000D+00 E=-2.889099D-02 Symmetry=eu 1117 MO Center= 1.1D-16, -7.6D-16, 7.8D-15, r^2= 5.7D+00 1118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1119 ----- ------------ --------------- ----- ------------ --------------- 1120 38 0.639224 2 C py 20 -0.432206 1 Si py 1121 64 -0.432206 3 Si py 17 -0.288016 1 Si py 1122 61 -0.288016 3 Si py 34 0.239137 2 C py 1123 30 0.179618 2 C py 1124 1125 Vector 21 Occ=0.000000D+00 E=-2.889099D-02 Symmetry=eu 1126 MO Center= -2.0D-16, -1.2D-16, -2.6D-15, r^2= 5.7D+00 1127 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1128 ----- ------------ --------------- ----- ------------ --------------- 1129 37 0.639224 2 C px 19 -0.432206 1 Si px 1130 63 -0.432206 3 Si px 16 -0.288016 1 Si px 1131 60 -0.288016 3 Si px 33 0.239137 2 C px 1132 29 0.179618 2 C px 1133 1134 Vector 22 Occ=0.000000D+00 E= 3.306550D-02 Symmetry=a1g 1135 MO Center= 1.4D-15, 1.8D-15, 7.5D-15, r^2= 8.2D+00 1136 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1137 ----- ------------ --------------- ----- ------------ --------------- 1138 36 1.719855 2 C s 21 0.808235 1 Si pz 1139 65 -0.808235 3 Si pz 6 -0.687105 1 Si s 1140 50 -0.687105 3 Si s 18 0.255666 1 Si pz 1141 62 -0.255666 3 Si pz 32 0.179578 2 C s 1142 1143 Vector 23 Occ=0.000000D+00 E= 7.197153D-02 Symmetry=a2u 1144 MO Center= 6.3D-16, -1.7D-16, -3.9D-15, r^2= 1.2D+01 1145 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1146 ----- ------------ --------------- ----- ------------ --------------- 1147 21 1.354047 1 Si pz 65 1.354047 3 Si pz 1148 6 -1.278956 1 Si s 50 1.278956 3 Si s 1149 39 1.041941 2 C pz 1150 1151 Vector 24 Occ=0.000000D+00 E= 1.562182D-01 Symmetry=eu 1152 MO Center= -9.2D-16, 8.6D-15, 5.5D-15, r^2= 8.3D+00 1153 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1154 ----- ------------ --------------- ----- ------------ --------------- 1155 17 0.848789 1 Si py 61 0.848789 3 Si py 1156 20 -0.839232 1 Si py 64 -0.839232 3 Si py 1157 1158 Vector 25 Occ=0.000000D+00 E= 1.562182D-01 Symmetry=eu 1159 MO Center= 3.8D-15, 1.7D-16, 4.5D-14, r^2= 8.3D+00 1160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1161 ----- ------------ --------------- ----- ------------ --------------- 1162 16 0.848789 1 Si px 60 0.848789 3 Si px 1163 19 -0.839232 1 Si px 63 -0.839232 3 Si px 1164 1165 Vector 26 Occ=0.000000D+00 E= 1.766055D-01 Symmetry=a2u 1166 MO Center= -4.5D-16, -1.1D-18, -6.2D-16, r^2= 8.6D+00 1167 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1168 ----- ------------ --------------- ----- ------------ --------------- 1169 39 2.249233 2 C pz 6 -2.170352 1 Si s 1170 50 2.170352 3 Si s 18 1.487226 1 Si pz 1171 62 1.487226 3 Si pz 5 0.563353 1 Si s 1172 49 -0.563353 3 Si s 21 -0.191419 1 Si pz 1173 65 -0.191419 3 Si pz 1174 1175 Vector 27 Occ=0.000000D+00 E= 1.787780D-01 Symmetry=eg 1176 MO Center= 7.6D-18, 9.0D-18, -2.2D-14, r^2= 1.0D+01 1177 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1178 ----- ------------ --------------- ----- ------------ --------------- 1179 20 -0.881421 1 Si py 64 0.881421 3 Si py 1180 19 -0.741276 1 Si px 63 0.741276 3 Si px 1181 17 0.654976 1 Si py 61 -0.654976 3 Si py 1182 16 0.550835 1 Si px 60 -0.550835 3 Si px 1183 1184 Vector 28 Occ=0.000000D+00 E= 1.787780D-01 Symmetry=eg 1185 MO Center= -1.0D-16, -8.8D-17, -2.8D-14, r^2= 1.0D+01 1186 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1187 ----- ------------ --------------- ----- ------------ --------------- 1188 19 -0.881421 1 Si px 63 0.881421 3 Si px 1189 20 0.741276 1 Si py 64 -0.741276 3 Si py 1190 16 0.654976 1 Si px 60 -0.654976 3 Si px 1191 17 -0.550835 1 Si py 61 0.550835 3 Si py 1192 1193 Vector 29 Occ=0.000000D+00 E= 1.953650D-01 Symmetry=a1g 1194 MO Center= -3.6D-15, -1.0D-14, 3.0D-15, r^2= 6.7D+00 1195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1196 ----- ------------ --------------- ----- ------------ --------------- 1197 5 1.469401 1 Si s 49 1.469401 3 Si s 1198 6 -1.360239 1 Si s 50 -1.360239 3 Si s 1199 4 -0.338221 1 Si s 48 -0.338221 3 Si s 1200 36 0.320022 2 C s 1201 1202 Vector 30 Occ=0.000000D+00 E= 2.413273D-01 Symmetry=a1g 1203 MO Center= -2.0D-17, 7.2D-17, 2.1D-15, r^2= 7.8D+00 1204 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1205 ----- ------------ --------------- ----- ------------ --------------- 1206 18 1.171337 1 Si pz 62 -1.171337 3 Si pz 1207 36 0.925762 2 C s 21 -0.689862 1 Si pz 1208 65 0.689862 3 Si pz 6 -0.634304 1 Si s 1209 50 -0.634304 3 Si s 32 0.193770 2 C s 1210 1211 Vector 31 Occ=0.000000D+00 E= 4.351691D-01 Symmetry=a2u 1212 MO Center= 2.2D-16, -7.6D-17, -2.4D-14, r^2= 6.9D+00 1213 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1214 ----- ------------ --------------- ----- ------------ --------------- 1215 6 -2.258223 1 Si s 50 2.258223 3 Si s 1216 39 1.689859 2 C pz 21 1.177331 1 Si pz 1217 65 1.177331 3 Si pz 5 1.005988 1 Si s 1218 49 -1.005988 3 Si s 35 -0.570531 2 C pz 1219 24 -0.297560 1 Si d 0 68 0.297560 3 Si d 0 1220 1221 Vector 32 Occ=0.000000D+00 E= 4.931487D-01 Symmetry=eu 1222 MO Center= -2.7D-16, 5.3D-16, -1.9D-14, r^2= 3.0D+00 1223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1224 ----- ------------ --------------- ----- ------------ --------------- 1225 38 1.258233 2 C py 34 -0.847948 2 C py 1226 37 -0.709384 2 C px 33 0.478068 2 C px 1227 20 -0.278903 1 Si py 64 -0.278903 3 Si py 1228 30 -0.228064 2 C py 19 0.157244 1 Si px 1229 63 0.157244 3 Si px 1230 1231 Vector 33 Occ=0.000000D+00 E= 4.931487D-01 Symmetry=eu 1232 MO Center= 8.3D-17, 4.7D-17, -4.6D-16, r^2= 3.0D+00 1233 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1234 ----- ------------ --------------- ----- ------------ --------------- 1235 37 1.258233 2 C px 33 -0.847948 2 C px 1236 38 0.709384 2 C py 34 -0.478068 2 C py 1237 19 -0.278903 1 Si px 63 -0.278903 3 Si px 1238 29 -0.228064 2 C px 20 -0.157244 1 Si py 1239 64 -0.157244 3 Si py 1240 1241 Vector 34 Occ=0.000000D+00 E= 5.293572D-01 Symmetry=eg 1242 MO Center= 3.3D-17, 3.5D-16, -4.5D-14, r^2= 4.0D+00 1243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1244 ----- ------------ --------------- ----- ------------ --------------- 1245 23 0.621023 1 Si d -1 67 0.621023 3 Si d -1 1246 20 -0.191020 1 Si py 64 0.191020 3 Si py 1247 41 -0.177079 2 C d -1 25 -0.168716 1 Si d 1 1248 69 -0.168716 3 Si d 1 17 0.163934 1 Si py 1249 61 -0.163934 3 Si py 1250 1251 1252 center of mass 1253 -------------- 1254 x = 0.00000000 y = 0.00000000 z = 0.00000000 1255 1256 moments of inertia (a.u.) 1257 ------------------ 1258 571.081474996110 0.000000000000 0.000000000000 1259 0.000000000000 571.081474996110 0.000000000000 1260 0.000000000000 0.000000000000 0.000000000000 1261 1262 Multipole analysis of the density 1263 --------------------------------- 1264 1265 L x y z total alpha beta nuclear 1266 - - - - ----- ----- ---- ------- 1267 0 0 0 0 0.000000 -17.000000 -17.000000 34.000000 1268 1269 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1270 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1271 1 0 0 1 0.000000 0.000000 0.000000 0.000000 1272 1273 2 2 0 0 -22.572982 -11.286491 -11.286491 0.000000 1274 2 1 1 0 0.000000 0.000000 0.000000 0.000000 1275 2 1 0 1 0.000000 0.000000 0.000000 0.000000 1276 2 0 2 0 -22.572982 -11.286491 -11.286491 0.000000 1277 2 0 1 1 0.000000 0.000000 0.000000 0.000000 1278 2 0 0 2 -23.255205 -154.515701 -154.515701 285.776197 1279 1280 1281------------------------------------------------------------ 1282EAF file 0: "./dft_si2cb3p86.aoints.0" size=524288 bytes 1283------------------------------------------------------------ 1284 write read awrite aread wait 1285 ----- ---- ------ ----- ---- 1286 calls: 1 4 0 0 0 1287 data(b): 5.24e+05 2.10e+06 0.00e+00 0.00e+00 1288 time(s): 4.62e-04 4.48e-04 0.00e+00 0.00e+00 0.00e+00 1289rate(mb/s): 1.13e+03 4.68e+03 1290------------------------------------------------------------ 1291 1292 1293 Parallel integral file used 10 records with 0 large values 1294 1295 Line search: 1296 step= 1.00 grad=-1.6D-06 hess= 4.4D-07 energy= -617.637125 mode=accept 1297 new step= 1.00 predicted energy= -617.637125 1298 1299 -------- 1300 Step 1 1301 -------- 1302 1303 1304 Geometry "geometry" -> "geometry" 1305 --------------------------------- 1306 1307 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1308 1309 No. Tag Charge X Y Z 1310 ---- ---------------- ---------- -------------- -------------- -------------- 1311 1 si 14.0000 0.00000000 0.00000000 1.69057785 1312 2 c 6.0000 0.00000000 0.00000000 0.00000000 1313 3 si 14.0000 0.00000000 0.00000000 -1.69057785 1314 1315 Atomic Mass 1316 ----------- 1317 1318 si 27.976930 1319 c 12.000000 1320 1321 1322 Effective nuclear repulsion energy (a.u.) 83.2621510017 1323 1324 Nuclear Dipole moment (a.u.) 1325 ---------------------------- 1326 X Y Z 1327 ---------------- ---------------- ---------------- 1328 0.0000000000 0.0000000000 0.0000000000 1329 1330 Symmetry information 1331 -------------------- 1332 1333 Group name D4h 1334 Group number 28 1335 Group order 16 1336 No. of unique centers 2 1337 1338 Symmetry unique atoms 1339 1340 1 2 1341 1342 1343 NWChem DFT Module 1344 ----------------- 1345 1346 1347 si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0 1348 1349 1350 1351 The DFT is already converged 1352 1353 Total DFT energy = -617.637125022256 1354 1355 1356 1357 NWChem DFT Gradient Module 1358 -------------------------- 1359 1360 1361 si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0 1362 1363 1364 1365 charge = 0.00 1366 wavefunction = closed shell 1367 1368 Using symmetry 1369 1370 1371 DFT ENERGY GRADIENTS 1372 1373 atom coordinates gradient 1374 x y z x y z 1375 1 si 0.000000 0.000000 3.194729 0.000000 0.000000 -0.000335 1376 2 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1377 3 si 0.000000 0.000000 -3.194729 0.000000 0.000000 0.000335 1378 1379 ---------------------------------------- 1380 | Time | 1-e(secs) | 2-e(secs) | 1381 ---------------------------------------- 1382 | CPU | 0.00 | 2.37 | 1383 ---------------------------------------- 1384 | WALL | 0.00 | 2.42 | 1385 ---------------------------------------- 1386 1387 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1388 ---- ---------------- -------- -------- -------- -------- -------- -------- 1389@ 1 -617.63712502 -1.2D-06 0.00034 0.00016 0.00051 0.00109 7.1 1390 1391 1392 1393 NWChem DFT Module 1394 ----------------- 1395 1396 1397 si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0 1398 1399 1400 Caching 1-el integrals 1401 1402 General Information 1403 ------------------- 1404 SCF calculation type: DFT 1405 Wavefunction type: closed shell. 1406 No. of atoms : 3 1407 No. of electrons : 34 1408 Alpha electrons : 17 1409 Beta electrons : 17 1410 Charge : 0 1411 Spin multiplicity: 1 1412 Use of symmetry is: on ; symmetry adaption is: on 1413 Maximum number of iterations: 30 1414 AO basis - number of functions: 70 1415 number of shells: 32 1416 Convergence on energy requested: 1.00D-08 1417 Convergence on density requested: 1.00D-05 1418 Convergence on gradient requested: 5.00D-04 1419 1420 XC Information 1421 -------------- 1422 Hartree-Fock (Exact) Exchange 0.200 1423 Slater Exchange Functional 0.800 local 1424 Becke 1988 Exchange Functional 0.720 non-local 1425 Perdew 1986 Correlation Functional 0.810 non-local 1426 VWN I RPA Correlation Functional 1.000 local 1427 1428 Grid Information 1429 ---------------- 1430 Grid used for XC integration: medium 1431 Radial quadrature: Mura-Knowles 1432 Angular quadrature: Lebedev. 1433 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1434 --- ---------- --------- --------- --------- 1435 si 1.10 88 12.0 590 1436 c 0.70 49 8.0 434 1437 Grid pruning is: on 1438 Number of quadrature shells: 137 1439 Spatial weights used: Erf1 1440 1441 Convergence Information 1442 ----------------------- 1443 Convergence aids based upon iterative change in 1444 total energy or number of iterations. 1445 Levelshifting, if invoked, occurs when the 1446 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1447 DIIS, if invoked, will attempt to extrapolate 1448 using up to (NFOCK): 10 stored Fock matrices. 1449 1450 Damping( 0%) Levelshifting(0.5) DIIS 1451 --------------- ------------------- --------------- 1452 dE on: start ASAP start 1453 dE off: 2 iters 30 iters 30 iters 1454 1455 1456 Screening Tolerance Information 1457 ------------------------------- 1458 Density screening/tol_rho: 1.00D-11 1459 AO Gaussian exp screening on grid/accAOfunc: 18 1460 CD Gaussian exp screening on grid/accCDfunc: 20 1461 XC Gaussian exp screening on grid/accXCfunc: 20 1462 Schwarz screening/accCoul: 1.00D-09 1463 1464 1465 Loading old vectors from job with title : 1466 1467si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0 1468 1469 1470 Symmetry analysis of molecular orbitals - initial 1471 ------------------------------------------------- 1472 1473 Numbering of irreducible representations: 1474 1475 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 1476 6 b1u 7 b2g 8 b2u 9 eg 10 eu 1477 1478 Orbital symmetries: 1479 1480 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g 1481 6 eg 7 eg 8 eu 9 eu 10 a2u 1482 11 a1g 12 a1g 13 a2u 14 a1g 15 eu 1483 16 eu 17 a2u 18 eg 19 eg 20 eu 1484 21 eu 22 a1g 23 a2u 24 eu 25 eu 1485 26 a2u 27 eg 1486 1487 Time after variat. SCF: 6.6 1488 Time prior to 1st pass: 6.6 1489 1490 Integral file = ./dft_si2cb3p86.aoints.0 1491 Record size in doubles = 65536 No. of integs per rec = 43688 1492 Max. records in memory = 9 Max. records in file = 38048 1493 No. of bits per label = 8 No. of bits per value = 64 1494 1495 1496 #quartets = 7.148D+04 #integrals = 3.943D+05 #direct = 0.0% #cached =100.0% 1497 1498 1499 Grid_pts file = ./dft_si2cb3p86.gridpts.0 1500 Record size in doubles = 12289 No. of grid_pts per rec = 3070 1501 Max. records in memory = 30 Max. recs in file = 202914 1502 1503 1504 Memory utilization after 1st SCF pass: 1505 Heap Space remaining (MW): 12.14 12144909 1506 Stack Space remaining (MW): 13.11 13106714 1507 1508 convergence iter energy DeltaE RMS-Dens Diis-err time 1509 ---------------- ----- ----------------- --------- --------- --------- ------ 1510 d= 0,ls=0.0,diis 1 -617.6371252371 -7.01D+02 1.40D-05 6.23D-07 7.1 1511 d= 0,ls=0.0,diis 2 -617.6371250946 1.42D-07 1.18D-05 1.58D-06 7.1 1512 d= 0,ls=0.0,diis 3 -617.6371253148 -2.20D-07 3.52D-06 7.74D-08 7.2 1513 d= 0,ls=0.0,diis 4 -617.6371253273 -1.26D-08 4.64D-07 1.02D-09 7.3 1514 d= 0,ls=0.0,diis 5 -617.6371253275 -1.44D-10 5.79D-08 4.37D-11 7.4 1515 1516 1517 Total DFT energy = -617.637125327482 1518 One electron energy = -1019.379267310500 1519 Coulomb energy = 366.277885148649 1520 Exchange energy = -45.493529334711 1521 Correlation energy = -2.280677206122 1522 Nuclear repulsion energy = 83.238463375202 1523 1524 Numeric. integr. density = 33.999994454904 1525 1526 Total iterative time = 0.8s 1527 1528 1529 1530 Occupations of the irreducible representations 1531 ---------------------------------------------- 1532 1533 irrep alpha beta 1534 -------- -------- -------- 1535 a1g 6.0 6.0 1536 a1u 0.0 0.0 1537 a2g 0.0 0.0 1538 a2u 5.0 5.0 1539 b1g 0.0 0.0 1540 b1u 0.0 0.0 1541 b2g 0.0 0.0 1542 b2u 0.0 0.0 1543 eg 2.0 2.0 1544 eu 4.0 4.0 1545 1546 1547 DFT Final Molecular Orbital Analysis 1548 ------------------------------------ 1549 1550 Vector 7 Occ=2.000000D+00 E=-3.667200D+00 Symmetry=eg 1551 MO Center= -2.5D-18, -1.9D-17, 6.0D-09, r^2= 3.0D+00 1552 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1553 ----- ------------ --------------- ----- ------------ --------------- 1554 11 0.487763 1 Si py 55 -0.487763 3 Si py 1555 8 0.284997 1 Si py 52 -0.284997 3 Si py 1556 1557 Vector 8 Occ=2.000000D+00 E=-3.667200D+00 Symmetry=eu 1558 MO Center= -9.6D-20, 3.7D-20, 8.6D-09, r^2= 3.0D+00 1559 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1560 ----- ------------ --------------- ----- ------------ --------------- 1561 10 0.454896 1 Si px 54 0.454896 3 Si px 1562 7 0.265788 1 Si px 51 0.265788 3 Si px 1563 11 -0.176057 1 Si py 55 -0.176057 3 Si py 1564 1565 Vector 9 Occ=2.000000D+00 E=-3.667200D+00 Symmetry=eu 1566 MO Center= -7.4D-18, -1.5D-17, -1.7D-09, r^2= 3.0D+00 1567 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1568 ----- ------------ --------------- ----- ------------ --------------- 1569 11 0.454896 1 Si py 55 0.454896 3 Si py 1570 8 0.265788 1 Si py 52 0.265788 3 Si py 1571 10 0.176057 1 Si px 54 0.176057 3 Si px 1572 1573 Vector 10 Occ=2.000000D+00 E=-3.659622D+00 Symmetry=a2u 1574 MO Center= 5.0D-17, -8.1D-18, -3.5D-11, r^2= 3.0D+00 1575 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1576 ----- ------------ --------------- ----- ------------ --------------- 1577 12 0.487287 1 Si pz 56 0.487287 3 Si pz 1578 9 0.285429 1 Si pz 53 0.285429 3 Si pz 1579 1580 Vector 11 Occ=2.000000D+00 E=-3.659614D+00 Symmetry=a1g 1581 MO Center= 1.8D-17, 1.7D-17, 3.5D-11, r^2= 3.0D+00 1582 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1583 ----- ------------ --------------- ----- ------------ --------------- 1584 12 0.487333 1 Si pz 56 -0.487333 3 Si pz 1585 9 0.285430 1 Si pz 53 -0.285430 3 Si pz 1586 1587 Vector 12 Occ=2.000000D+00 E=-6.644320D-01 Symmetry=a1g 1588 MO Center= 2.1D-16, -1.3D-15, -8.0D-16, r^2= 1.3D+00 1589 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1590 ----- ------------ --------------- ----- ------------ --------------- 1591 32 0.428438 2 C s 36 0.336170 2 C s 1592 5 0.239110 1 Si s 49 0.239110 3 Si s 1593 28 -0.164170 2 C s 1594 1595 Vector 13 Occ=2.000000D+00 E=-5.107691D-01 Symmetry=a2u 1596 MO Center= -9.2D-18, 8.0D-18, 1.2D-15, r^2= 2.6D+00 1597 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1598 ----- ------------ --------------- ----- ------------ --------------- 1599 5 0.407874 1 Si s 49 -0.407874 3 Si s 1600 35 0.222077 2 C pz 6 0.219340 1 Si s 1601 50 -0.219340 3 Si s 4 -0.216422 1 Si s 1602 48 0.216422 3 Si s 31 0.150562 2 C pz 1603 1604 Vector 14 Occ=2.000000D+00 E=-3.460034D-01 Symmetry=a1g 1605 MO Center= 1.2D-15, 4.1D-15, 1.8D-14, r^2= 5.9D+00 1606 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1607 ----- ------------ --------------- ----- ------------ --------------- 1608 6 0.428951 1 Si s 50 0.428951 3 Si s 1609 5 0.340044 1 Si s 49 0.340044 3 Si s 1610 36 -0.326506 2 C s 32 -0.221494 2 C s 1611 4 -0.187680 1 Si s 48 -0.187680 3 Si s 1612 18 0.159794 1 Si pz 62 -0.159794 3 Si pz 1613 1614 Vector 15 Occ=2.000000D+00 E=-2.801954D-01 Symmetry=eu 1615 MO Center= -2.0D-15, -7.7D-16, -3.5D-15, r^2= 2.5D+00 1616 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1617 ----- ------------ --------------- ----- ------------ --------------- 1618 37 0.302843 2 C px 33 0.260852 2 C px 1619 16 0.195343 1 Si px 60 0.195343 3 Si px 1620 29 0.171114 2 C px 1621 1622 Vector 16 Occ=2.000000D+00 E=-2.801954D-01 Symmetry=eu 1623 MO Center= 3.0D-16, -1.7D-15, 3.9D-15, r^2= 2.5D+00 1624 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1625 ----- ------------ --------------- ----- ------------ --------------- 1626 38 0.302843 2 C py 34 0.260852 2 C py 1627 17 0.195343 1 Si py 61 0.195343 3 Si py 1628 30 0.171114 2 C py 1629 1630 Vector 17 Occ=2.000000D+00 E=-2.787962D-01 Symmetry=a2u 1631 MO Center= -8.3D-16, 3.8D-16, -1.7D-14, r^2= 5.4D+00 1632 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1633 ----- ------------ --------------- ----- ------------ --------------- 1634 6 -0.342173 1 Si s 50 0.342173 3 Si s 1635 18 -0.260040 1 Si pz 62 -0.260040 3 Si pz 1636 35 0.232359 2 C pz 39 0.174726 2 C pz 1637 31 0.161314 2 C pz 15 -0.155272 1 Si pz 1638 59 -0.155272 3 Si pz 1639 1640 Vector 18 Occ=0.000000D+00 E=-1.280843D-01 Symmetry=eg 1641 MO Center= -9.7D-17, -1.6D-16, -2.0D-15, r^2= 5.6D+00 1642 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1643 ----- ------------ --------------- ----- ------------ --------------- 1644 17 -0.370282 1 Si py 61 0.370282 3 Si py 1645 20 -0.316554 1 Si py 64 0.316554 3 Si py 1646 1647 Vector 19 Occ=0.000000D+00 E=-1.280843D-01 Symmetry=eg 1648 MO Center= 1.8D-15, -5.8D-16, 3.2D-15, r^2= 5.6D+00 1649 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1650 ----- ------------ --------------- ----- ------------ --------------- 1651 16 -0.370282 1 Si px 60 0.370282 3 Si px 1652 19 -0.316554 1 Si px 63 0.316554 3 Si px 1653 1654 Vector 20 Occ=0.000000D+00 E=-2.893274D-02 Symmetry=eu 1655 MO Center= -2.4D-16, -1.5D-16, -1.6D-15, r^2= 5.7D+00 1656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1657 ----- ------------ --------------- ----- ------------ --------------- 1658 37 0.555283 2 C px 19 -0.375357 1 Si px 1659 63 -0.375357 3 Si px 38 0.344811 2 C py 1660 16 -0.250255 1 Si px 60 -0.250255 3 Si px 1661 20 -0.233083 1 Si py 64 -0.233083 3 Si py 1662 33 0.207805 2 C px 17 -0.155399 1 Si py 1663 1664 Vector 21 Occ=0.000000D+00 E=-2.893274D-02 Symmetry=eu 1665 MO Center= -2.7D-17, 4.1D-17, -2.6D-15, r^2= 5.7D+00 1666 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1667 ----- ------------ --------------- ----- ------------ --------------- 1668 38 0.555283 2 C py 20 -0.375357 1 Si py 1669 64 -0.375357 3 Si py 37 -0.344811 2 C px 1670 17 -0.250255 1 Si py 61 -0.250255 3 Si py 1671 19 0.233083 1 Si px 63 0.233083 3 Si px 1672 34 0.207805 2 C py 16 0.155399 1 Si px 1673 1674 Vector 22 Occ=0.000000D+00 E= 3.302658D-02 Symmetry=a1g 1675 MO Center= 3.5D-16, -7.3D-16, -1.0D-16, r^2= 8.2D+00 1676 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1677 ----- ------------ --------------- ----- ------------ --------------- 1678 36 1.719180 2 C s 21 0.808070 1 Si pz 1679 65 -0.808070 3 Si pz 6 -0.686537 1 Si s 1680 50 -0.686537 3 Si s 18 0.255699 1 Si pz 1681 62 -0.255699 3 Si pz 32 0.179659 2 C s 1682 1683 Vector 23 Occ=0.000000D+00 E= 7.194651D-02 Symmetry=a2u 1684 MO Center= -7.8D-16, 2.5D-16, -2.6D-15, r^2= 1.2D+01 1685 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1686 ----- ------------ --------------- ----- ------------ --------------- 1687 21 1.353618 1 Si pz 65 1.353618 3 Si pz 1688 6 -1.278124 1 Si s 50 1.278124 3 Si s 1689 39 1.041858 2 C pz 1690 1691 Vector 24 Occ=0.000000D+00 E= 1.561932D-01 Symmetry=eu 1692 MO Center= 4.3D-17, 1.7D-17, 1.1D-16, r^2= 8.3D+00 1693 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1694 ----- ------------ --------------- ----- ------------ --------------- 1695 16 0.790665 1 Si px 60 0.790665 3 Si px 1696 19 -0.782046 1 Si px 63 -0.782046 3 Si px 1697 17 0.315838 1 Si py 61 0.315838 3 Si py 1698 20 -0.312395 1 Si py 64 -0.312395 3 Si py 1699 1700 Vector 25 Occ=0.000000D+00 E= 1.561932D-01 Symmetry=eu 1701 MO Center= 1.1D-16, -2.0D-16, 3.9D-15, r^2= 8.3D+00 1702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1703 ----- ------------ --------------- ----- ------------ --------------- 1704 17 0.790665 1 Si py 61 0.790665 3 Si py 1705 20 -0.782046 1 Si py 64 -0.782046 3 Si py 1706 16 -0.315838 1 Si px 60 -0.315838 3 Si px 1707 19 0.312395 1 Si px 63 0.312395 3 Si px 1708 1709 Vector 26 Occ=0.000000D+00 E= 1.766053D-01 Symmetry=a2u 1710 MO Center= 1.7D-15, 1.0D-15, -2.9D-14, r^2= 8.7D+00 1711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1712 ----- ------------ --------------- ----- ------------ --------------- 1713 39 2.247163 2 C pz 6 -2.168823 1 Si s 1714 50 2.168823 3 Si s 18 1.486520 1 Si pz 1715 62 1.486520 3 Si pz 5 0.564166 1 Si s 1716 49 -0.564166 3 Si s 21 -0.191980 1 Si pz 1717 65 -0.191980 3 Si pz 1718 1719 Vector 27 Occ=0.000000D+00 E= 1.787809D-01 Symmetry=eg 1720 MO Center= 2.5D-16, -9.3D-16, -9.3D-15, r^2= 1.0D+01 1721 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1722 ----- ------------ --------------- ----- ------------ --------------- 1723 20 -1.113409 1 Si py 64 1.113409 3 Si py 1724 17 0.827460 1 Si py 61 -0.827460 3 Si py 1725 19 0.294046 1 Si px 63 -0.294046 3 Si px 1726 16 -0.218528 1 Si px 60 0.218528 3 Si px 1727 1728 Vector 28 Occ=0.000000D+00 E= 1.787809D-01 Symmetry=eg 1729 MO Center= -2.1D-15, -5.8D-16, 6.2D-15, r^2= 1.0D+01 1730 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1731 ----- ------------ --------------- ----- ------------ --------------- 1732 19 1.113409 1 Si px 63 -1.113409 3 Si px 1733 16 -0.827460 1 Si px 60 0.827460 3 Si px 1734 20 0.294046 1 Si py 64 -0.294046 3 Si py 1735 17 -0.218528 1 Si py 61 0.218528 3 Si py 1736 1737 Vector 29 Occ=0.000000D+00 E= 1.953356D-01 Symmetry=a1g 1738 MO Center= -2.5D-16, 5.8D-16, 2.8D-14, r^2= 6.7D+00 1739 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1740 ----- ------------ --------------- ----- ------------ --------------- 1741 5 1.469396 1 Si s 49 1.469396 3 Si s 1742 6 -1.359097 1 Si s 50 -1.359097 3 Si s 1743 4 -0.338271 1 Si s 48 -0.338271 3 Si s 1744 36 0.318464 2 C s 1745 1746 Vector 30 Occ=0.000000D+00 E= 2.411821D-01 Symmetry=a1g 1747 MO Center= -1.6D-16, -6.4D-17, 8.3D-16, r^2= 7.8D+00 1748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1749 ----- ------------ --------------- ----- ------------ --------------- 1750 18 -1.171039 1 Si pz 62 1.171039 3 Si pz 1751 36 -0.924223 2 C s 21 0.690272 1 Si pz 1752 65 -0.690272 3 Si pz 6 0.636492 1 Si s 1753 50 0.636492 3 Si s 32 -0.193788 2 C s 1754 1755 Vector 31 Occ=0.000000D+00 E= 4.350614D-01 Symmetry=a2u 1756 MO Center= -2.2D-16, 1.8D-16, -3.8D-15, r^2= 6.9D+00 1757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1758 ----- ------------ --------------- ----- ------------ --------------- 1759 6 -2.256011 1 Si s 50 2.256011 3 Si s 1760 39 1.686112 2 C pz 21 1.176911 1 Si pz 1761 65 1.176911 3 Si pz 5 1.007143 1 Si s 1762 49 -1.007143 3 Si s 35 -0.570394 2 C pz 1763 24 -0.297349 1 Si d 0 68 0.297349 3 Si d 0 1764 1765 Vector 32 Occ=0.000000D+00 E= 4.930976D-01 Symmetry=eu 1766 MO Center= -1.1D-16, -2.3D-16, -2.1D-14, r^2= 3.0D+00 1767 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1768 ----- ------------ --------------- ----- ------------ --------------- 1769 38 1.377539 2 C py 34 -0.928648 2 C py 1770 37 -0.432197 2 C px 20 -0.305287 1 Si py 1771 64 -0.305287 3 Si py 33 0.291359 2 C px 1772 30 -0.249833 2 C py 1773 1774 Vector 33 Occ=0.000000D+00 E= 4.930976D-01 Symmetry=eu 1775 MO Center= 2.6D-17, -2.9D-17, -1.8D-14, r^2= 3.0D+00 1776 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1777 ----- ------------ --------------- ----- ------------ --------------- 1778 37 1.377539 2 C px 33 -0.928648 2 C px 1779 38 0.432197 2 C py 19 -0.305287 1 Si px 1780 63 -0.305287 3 Si px 34 -0.291359 2 C py 1781 29 -0.249833 2 C px 1782 1783 Vector 34 Occ=0.000000D+00 E= 5.293237D-01 Symmetry=eg 1784 MO Center= 1.1D-16, 1.3D-16, -4.3D-14, r^2= 4.0D+00 1785 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1786 ----- ------------ --------------- ----- ------------ --------------- 1787 23 0.548208 1 Si d -1 67 0.548208 3 Si d -1 1788 25 -0.337069 1 Si d 1 69 -0.337069 3 Si d 1 1789 20 -0.168460 1 Si py 64 0.168460 3 Si py 1790 41 -0.156374 2 C d -1 1791 1792 1793 center of mass 1794 -------------- 1795 x = 0.00000000 y = 0.00000000 z = 0.00000000 1796 1797 moments of inertia (a.u.) 1798 ------------------ 1799 571.406552824539 0.000000000000 0.000000000000 1800 0.000000000000 571.406552824539 0.000000000000 1801 0.000000000000 0.000000000000 0.000000000000 1802 1803 Multipole analysis of the density 1804 --------------------------------- 1805 1806 L x y z total alpha beta nuclear 1807 - - - - ----- ----- ---- ------- 1808 0 0 0 0 0.000000 -17.000000 -17.000000 34.000000 1809 1810 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1811 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1812 1 0 0 1 0.000000 0.000000 0.000000 0.000000 1813 1814 2 2 0 0 -22.575208 -11.287604 -11.287604 0.000000 1815 2 1 1 0 0.000000 0.000000 0.000000 0.000000 1816 2 1 0 1 0.000000 0.000000 0.000000 0.000000 1817 2 0 2 0 -22.575208 -11.287604 -11.287604 0.000000 1818 2 0 1 1 0.000000 0.000000 0.000000 0.000000 1819 2 0 0 2 -23.250217 -154.594543 -154.594543 285.938870 1820 1821 1822------------------------------------------------------------ 1823EAF file 0: "./dft_si2cb3p86.aoints.0" size=524288 bytes 1824------------------------------------------------------------ 1825 write read awrite aread wait 1826 ----- ---- ------ ----- ---- 1827 calls: 1 4 0 0 0 1828 data(b): 5.24e+05 2.10e+06 0.00e+00 0.00e+00 1829 time(s): 5.40e-04 4.84e-04 0.00e+00 0.00e+00 0.00e+00 1830rate(mb/s): 9.71e+02 4.33e+03 1831------------------------------------------------------------ 1832 1833 1834 Parallel integral file used 10 records with 0 large values 1835 1836 Line search: 1837 step= 1.00 grad=-6.1D-07 hess= 3.0D-07 energy= -617.637125 mode=accept 1838 new step= 1.00 predicted energy= -617.637125 1839 1840 -------- 1841 Step 2 1842 -------- 1843 1844 1845 Geometry "geometry" -> "geometry" 1846 --------------------------------- 1847 1848 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 1849 1850 No. Tag Charge X Y Z 1851 ---- ---------------- ---------- -------------- -------------- -------------- 1852 1 si 14.0000 0.00000000 0.00000000 1.69105895 1853 2 c 6.0000 0.00000000 0.00000000 0.00000000 1854 3 si 14.0000 0.00000000 0.00000000 -1.69105895 1855 1856 Atomic Mass 1857 ----------- 1858 1859 si 27.976930 1860 c 12.000000 1861 1862 1863 Effective nuclear repulsion energy (a.u.) 83.2384633752 1864 1865 Nuclear Dipole moment (a.u.) 1866 ---------------------------- 1867 X Y Z 1868 ---------------- ---------------- ---------------- 1869 0.0000000000 0.0000000000 0.0000000000 1870 1871 Symmetry information 1872 -------------------- 1873 1874 Group name D4h 1875 Group number 28 1876 Group order 16 1877 No. of unique centers 2 1878 1879 Symmetry unique atoms 1880 1881 1 2 1882 1883 1884 NWChem DFT Module 1885 ----------------- 1886 1887 1888 si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0 1889 1890 1891 1892 The DFT is already converged 1893 1894 Total DFT energy = -617.637125327482 1895 1896 1897 1898 NWChem DFT Gradient Module 1899 -------------------------- 1900 1901 1902 si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0 1903 1904 1905 1906 charge = 0.00 1907 wavefunction = closed shell 1908 1909 Using symmetry 1910 1911 1912 DFT ENERGY GRADIENTS 1913 1914 atom coordinates gradient 1915 x y z x y z 1916 1 si 0.000000 0.000000 3.195638 0.000000 0.000000 -0.000001 1917 2 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1918 3 si 0.000000 0.000000 -3.195638 0.000000 0.000000 0.000001 1919 1920 ---------------------------------------- 1921 | Time | 1-e(secs) | 2-e(secs) | 1922 ---------------------------------------- 1923 | CPU | 0.00 | 2.45 | 1924 ---------------------------------------- 1925 | WALL | 0.00 | 2.47 | 1926 ---------------------------------------- 1927 1928 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 1929 ---- ---------------- -------- -------- -------- -------- -------- -------- 1930@ 2 -617.63712533 -3.1D-07 0.00000 0.00000 0.00043 0.00091 10.6 1931 ok ok 1932 1933 1934 NWChem DFT Module 1935 ----------------- 1936 1937 1938 si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0 1939 1940 1941 Caching 1-el integrals 1942 1943 General Information 1944 ------------------- 1945 SCF calculation type: DFT 1946 Wavefunction type: closed shell. 1947 No. of atoms : 3 1948 No. of electrons : 34 1949 Alpha electrons : 17 1950 Beta electrons : 17 1951 Charge : 0 1952 Spin multiplicity: 1 1953 Use of symmetry is: on ; symmetry adaption is: on 1954 Maximum number of iterations: 30 1955 AO basis - number of functions: 70 1956 number of shells: 32 1957 Convergence on energy requested: 1.00D-08 1958 Convergence on density requested: 1.00D-05 1959 Convergence on gradient requested: 5.00D-04 1960 1961 XC Information 1962 -------------- 1963 Hartree-Fock (Exact) Exchange 0.200 1964 Slater Exchange Functional 0.800 local 1965 Becke 1988 Exchange Functional 0.720 non-local 1966 Perdew 1986 Correlation Functional 0.810 non-local 1967 VWN I RPA Correlation Functional 1.000 local 1968 1969 Grid Information 1970 ---------------- 1971 Grid used for XC integration: medium 1972 Radial quadrature: Mura-Knowles 1973 Angular quadrature: Lebedev. 1974 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 1975 --- ---------- --------- --------- --------- 1976 si 1.10 88 12.0 590 1977 c 0.70 49 8.0 434 1978 Grid pruning is: on 1979 Number of quadrature shells: 137 1980 Spatial weights used: Erf1 1981 1982 Convergence Information 1983 ----------------------- 1984 Convergence aids based upon iterative change in 1985 total energy or number of iterations. 1986 Levelshifting, if invoked, occurs when the 1987 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 1988 DIIS, if invoked, will attempt to extrapolate 1989 using up to (NFOCK): 10 stored Fock matrices. 1990 1991 Damping( 0%) Levelshifting(0.5) DIIS 1992 --------------- ------------------- --------------- 1993 dE on: start ASAP start 1994 dE off: 2 iters 30 iters 30 iters 1995 1996 1997 Screening Tolerance Information 1998 ------------------------------- 1999 Density screening/tol_rho: 1.00D-11 2000 AO Gaussian exp screening on grid/accAOfunc: 18 2001 CD Gaussian exp screening on grid/accCDfunc: 20 2002 XC Gaussian exp screening on grid/accXCfunc: 20 2003 Schwarz screening/accCoul: 1.00D-09 2004 2005 2006 Loading old vectors from job with title : 2007 2008si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0 2009 2010 2011 Symmetry analysis of molecular orbitals - initial 2012 ------------------------------------------------- 2013 2014 Numbering of irreducible representations: 2015 2016 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 2017 6 b1u 7 b2g 8 b2u 9 eg 10 eu 2018 2019 Orbital symmetries: 2020 2021 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g 2022 6 eg 7 eg 8 eu 9 eu 10 a2u 2023 11 a1g 12 a1g 13 a2u 14 a1g 15 eu 2024 16 eu 17 a2u 18 eg 19 eg 20 eu 2025 21 eu 22 a1g 23 a2u 24 eu 25 eu 2026 26 a2u 27 eg 2027 2028 Time after variat. SCF: 10.0 2029 Time prior to 1st pass: 10.0 2030 2031 Integral file = ./dft_si2cb3p86.aoints.0 2032 Record size in doubles = 65536 No. of integs per rec = 43688 2033 Max. records in memory = 9 Max. records in file = 38048 2034 No. of bits per label = 8 No. of bits per value = 64 2035 2036 2037 #quartets = 7.148D+04 #integrals = 3.943D+05 #direct = 0.0% #cached =100.0% 2038 2039 2040 Grid_pts file = ./dft_si2cb3p86.gridpts.0 2041 Record size in doubles = 12289 No. of grid_pts per rec = 3070 2042 Max. records in memory = 30 Max. recs in file = 202914 2043 2044 2045 Memory utilization after 1st SCF pass: 2046 Heap Space remaining (MW): 12.14 12144909 2047 Stack Space remaining (MW): 13.11 13106714 2048 2049 convergence iter energy DeltaE RMS-Dens Diis-err time 2050 ---------------- ----- ----------------- --------- --------- --------- ------ 2051 d= 0,ls=0.0,diis 1 -617.6371253288 -7.01D+02 3.73D-08 3.74D-12 10.5 2052 d= 0,ls=0.0,diis 2 -617.6371253275 1.34D-09 2.81D-08 7.78D-12 10.6 2053 2054 2055 Total DFT energy = -617.637125327476 2056 One electron energy = -1019.379156747615 2057 Coulomb energy = 366.277837789678 2058 Exchange energy = -45.493529843916 2059 Correlation energy = -2.280677152962 2060 Nuclear repulsion energy = 83.238400627338 2061 2062 Numeric. integr. density = 33.999994454897 2063 2064 Total iterative time = 0.5s 2065 2066 2067 2068 Occupations of the irreducible representations 2069 ---------------------------------------------- 2070 2071 irrep alpha beta 2072 -------- -------- -------- 2073 a1g 6.0 6.0 2074 a1u 0.0 0.0 2075 a2g 0.0 0.0 2076 a2u 5.0 5.0 2077 b1g 0.0 0.0 2078 b1u 0.0 0.0 2079 b2g 0.0 0.0 2080 b2u 0.0 0.0 2081 eg 2.0 2.0 2082 eu 4.0 4.0 2083 2084 2085 DFT Final Molecular Orbital Analysis 2086 ------------------------------------ 2087 2088 Vector 7 Occ=2.000000D+00 E=-3.667201D+00 Symmetry=eg 2089 MO Center= -1.4D-16, 4.2D-17, 1.3D-16, r^2= 3.0D+00 2090 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2091 ----- ------------ --------------- ----- ------------ --------------- 2092 10 0.467846 1 Si px 54 -0.467846 3 Si px 2093 7 0.273359 1 Si px 51 -0.273359 3 Si px 2094 2095 Vector 8 Occ=2.000000D+00 E=-3.667200D+00 Symmetry=eu 2096 MO Center= -4.8D-18, -1.3D-17, 2.9D-16, r^2= 3.0D+00 2097 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2098 ----- ------------ --------------- ----- ------------ --------------- 2099 11 0.465425 1 Si py 55 0.465425 3 Si py 2100 8 0.271940 1 Si py 52 0.271940 3 Si py 2101 2102 Vector 9 Occ=2.000000D+00 E=-3.667200D+00 Symmetry=eu 2103 MO Center= 2.5D-17, -7.1D-18, 5.3D-16, r^2= 3.0D+00 2104 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2105 ----- ------------ --------------- ----- ------------ --------------- 2106 10 0.465425 1 Si px 54 0.465425 3 Si px 2107 7 0.271940 1 Si px 51 0.271940 3 Si px 2108 2109 Vector 10 Occ=2.000000D+00 E=-3.659622D+00 Symmetry=a2u 2110 MO Center= -3.8D-31, -1.3D-31, -1.2D-16, r^2= 3.0D+00 2111 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2112 ----- ------------ --------------- ----- ------------ --------------- 2113 12 0.487287 1 Si pz 56 0.487287 3 Si pz 2114 9 0.285429 1 Si pz 53 0.285429 3 Si pz 2115 2116 Vector 11 Occ=2.000000D+00 E=-3.659615D+00 Symmetry=a1g 2117 MO Center= 1.2D-17, 2.9D-17, 4.6D-17, r^2= 3.0D+00 2118 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2119 ----- ------------ --------------- ----- ------------ --------------- 2120 12 0.487333 1 Si pz 56 -0.487333 3 Si pz 2121 9 0.285430 1 Si pz 53 -0.285430 3 Si pz 2122 2123 Vector 12 Occ=2.000000D+00 E=-6.644319D-01 Symmetry=a1g 2124 MO Center= 7.0D-16, -9.8D-17, -1.2D-16, r^2= 1.3D+00 2125 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2126 ----- ------------ --------------- ----- ------------ --------------- 2127 32 0.428438 2 C s 36 0.336170 2 C s 2128 5 0.239110 1 Si s 49 0.239110 3 Si s 2129 28 -0.164170 2 C s 2130 2131 Vector 13 Occ=2.000000D+00 E=-5.107691D-01 Symmetry=a2u 2132 MO Center= -1.8D-31, 2.7D-31, 3.5D-16, r^2= 2.6D+00 2133 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2134 ----- ------------ --------------- ----- ------------ --------------- 2135 5 0.407873 1 Si s 49 -0.407873 3 Si s 2136 35 0.222077 2 C pz 6 0.219340 1 Si s 2137 50 -0.219340 3 Si s 4 -0.216422 1 Si s 2138 48 0.216422 3 Si s 31 0.150561 2 C pz 2139 2140 Vector 14 Occ=2.000000D+00 E=-3.460036D-01 Symmetry=a1g 2141 MO Center= -8.3D-16, 7.0D-16, -8.6D-16, r^2= 5.9D+00 2142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2143 ----- ------------ --------------- ----- ------------ --------------- 2144 6 0.428951 1 Si s 50 0.428951 3 Si s 2145 5 0.340045 1 Si s 49 0.340045 3 Si s 2146 36 -0.326506 2 C s 32 -0.221494 2 C s 2147 4 -0.187680 1 Si s 48 -0.187680 3 Si s 2148 18 0.159794 1 Si pz 62 -0.159794 3 Si pz 2149 2150 Vector 15 Occ=2.000000D+00 E=-2.801953D-01 Symmetry=eu 2151 MO Center= 3.3D-16, -7.6D-16, -4.6D-16, r^2= 2.5D+00 2152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2153 ----- ------------ --------------- ----- ------------ --------------- 2154 38 0.280714 2 C py 34 0.241791 2 C py 2155 17 0.181070 1 Si py 61 0.181070 3 Si py 2156 30 0.158611 2 C py 2157 2158 Vector 16 Occ=2.000000D+00 E=-2.801953D-01 Symmetry=eu 2159 MO Center= 6.1D-17, 3.3D-17, 9.8D-17, r^2= 2.5D+00 2160 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2161 ----- ------------ --------------- ----- ------------ --------------- 2162 37 0.280714 2 C px 33 0.241791 2 C px 2163 16 0.181070 1 Si px 60 0.181070 3 Si px 2164 29 0.158611 2 C px 2165 2166 Vector 17 Occ=2.000000D+00 E=-2.787963D-01 Symmetry=a2u 2167 MO Center= -8.7D-17, -5.4D-17, 2.1D-15, r^2= 5.4D+00 2168 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2169 ----- ------------ --------------- ----- ------------ --------------- 2170 6 -0.342173 1 Si s 50 0.342173 3 Si s 2171 18 -0.260040 1 Si pz 62 -0.260040 3 Si pz 2172 35 0.232359 2 C pz 39 0.174727 2 C pz 2173 31 0.161314 2 C pz 15 -0.155272 1 Si pz 2174 59 -0.155272 3 Si pz 2175 2176 Vector 18 Occ=0.000000D+00 E=-1.280844D-01 Symmetry=eg 2177 MO Center= 5.8D-16, -3.9D-17, 5.0D-15, r^2= 5.6D+00 2178 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2179 ----- ------------ --------------- ----- ------------ --------------- 2180 16 0.381485 1 Si px 60 -0.381485 3 Si px 2181 19 0.326131 1 Si px 63 -0.326131 3 Si px 2182 13 0.151887 1 Si px 57 -0.151887 3 Si px 2183 2184 Vector 19 Occ=0.000000D+00 E=-1.280844D-01 Symmetry=eg 2185 MO Center= -2.7D-16, -1.1D-16, 2.2D-15, r^2= 5.6D+00 2186 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2187 ----- ------------ --------------- ----- ------------ --------------- 2188 17 0.381485 1 Si py 61 -0.381485 3 Si py 2189 20 0.326131 1 Si py 64 -0.326131 3 Si py 2190 14 0.151887 1 Si py 58 -0.151887 3 Si py 2191 2192 Vector 20 Occ=0.000000D+00 E=-2.893294D-02 Symmetry=eu 2193 MO Center= 8.0D-16, 6.5D-16, -1.3D-14, r^2= 5.7D+00 2194 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2195 ----- ------------ --------------- ----- ------------ --------------- 2196 37 0.533337 2 C px 38 0.377869 2 C py 2197 19 -0.360522 1 Si px 63 -0.360522 3 Si px 2198 20 -0.255430 1 Si py 64 -0.255430 3 Si py 2199 16 -0.240365 1 Si px 60 -0.240365 3 Si px 2200 33 0.199592 2 C px 17 -0.170299 1 Si py 2201 2202 Vector 21 Occ=0.000000D+00 E=-2.893294D-02 Symmetry=eu 2203 MO Center= 8.5D-16, -1.2D-15, 6.2D-16, r^2= 5.7D+00 2204 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2205 ----- ------------ --------------- ----- ------------ --------------- 2206 38 0.533337 2 C py 37 -0.377869 2 C px 2207 20 -0.360522 1 Si py 64 -0.360522 3 Si py 2208 19 0.255430 1 Si px 63 0.255430 3 Si px 2209 17 -0.240365 1 Si py 61 -0.240365 3 Si py 2210 34 0.199592 2 C py 16 0.170299 1 Si px 2211 2212 Vector 22 Occ=0.000000D+00 E= 3.302641D-02 Symmetry=a1g 2213 MO Center= -1.8D-15, 4.5D-16, -2.3D-14, r^2= 8.2D+00 2214 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2215 ----- ------------ --------------- ----- ------------ --------------- 2216 36 1.719178 2 C s 21 0.808070 1 Si pz 2217 65 -0.808070 3 Si pz 6 -0.686535 1 Si s 2218 50 -0.686535 3 Si s 18 0.255700 1 Si pz 2219 62 -0.255700 3 Si pz 32 0.179659 2 C s 2220 2221 Vector 23 Occ=0.000000D+00 E= 7.194640D-02 Symmetry=a2u 2222 MO Center= -2.0D-16, -1.9D-17, 3.4D-14, r^2= 1.2D+01 2223 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2224 ----- ------------ --------------- ----- ------------ --------------- 2225 21 1.353617 1 Si pz 65 1.353617 3 Si pz 2226 6 -1.278122 1 Si s 50 1.278122 3 Si s 2227 39 1.041859 2 C pz 2228 2229 Vector 24 Occ=0.000000D+00 E= 1.561931D-01 Symmetry=eu 2230 MO Center= 2.1D-16, 2.2D-16, -1.5D-14, r^2= 8.3D+00 2231 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2232 ----- ------------ --------------- ----- ------------ --------------- 2233 17 0.744882 1 Si py 61 0.744882 3 Si py 2234 20 -0.736762 1 Si py 64 -0.736762 3 Si py 2235 16 0.412378 1 Si px 60 0.412378 3 Si px 2236 19 -0.407883 1 Si px 63 -0.407883 3 Si px 2237 2238 Vector 25 Occ=0.000000D+00 E= 1.561931D-01 Symmetry=eu 2239 MO Center= 1.4D-15, -7.4D-16, 3.2D-16, r^2= 8.3D+00 2240 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2241 ----- ------------ --------------- ----- ------------ --------------- 2242 16 0.744882 1 Si px 60 0.744882 3 Si px 2243 19 -0.736762 1 Si px 63 -0.736762 3 Si px 2244 17 -0.412378 1 Si py 61 -0.412378 3 Si py 2245 20 0.407883 1 Si py 64 0.407883 3 Si py 2246 2247 Vector 26 Occ=0.000000D+00 E= 1.766052D-01 Symmetry=a2u 2248 MO Center= 1.1D-15, 1.6D-15, -5.1D-13, r^2= 8.7D+00 2249 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2250 ----- ------------ --------------- ----- ------------ --------------- 2251 39 2.247157 2 C pz 6 -2.168819 1 Si s 2252 50 2.168819 3 Si s 18 1.486518 1 Si pz 2253 62 1.486518 3 Si pz 5 0.564168 1 Si s 2254 49 -0.564168 3 Si s 21 -0.191982 1 Si pz 2255 65 -0.191982 3 Si pz 2256 2257 Vector 27 Occ=0.000000D+00 E= 1.787809D-01 Symmetry=eg 2258 MO Center= -1.5D-15, -7.7D-17, 9.5D-15, r^2= 1.0D+01 2259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2260 ----- ------------ --------------- ----- ------------ --------------- 2261 19 1.148792 1 Si px 63 -1.148792 3 Si px 2262 16 -0.853756 1 Si px 60 0.853756 3 Si px 2263 2264 Vector 28 Occ=0.000000D+00 E= 1.787809D-01 Symmetry=eg 2265 MO Center= 5.1D-17, -1.3D-15, 6.0D-15, r^2= 1.0D+01 2266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2267 ----- ------------ --------------- ----- ------------ --------------- 2268 20 1.148792 1 Si py 64 -1.148792 3 Si py 2269 17 -0.853756 1 Si py 61 0.853756 3 Si py 2270 2271 Vector 29 Occ=0.000000D+00 E= 1.953354D-01 Symmetry=a1g 2272 MO Center= -1.6D-15, 3.7D-16, 4.7D-13, r^2= 6.7D+00 2273 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2274 ----- ------------ --------------- ----- ------------ --------------- 2275 5 1.469396 1 Si s 49 1.469396 3 Si s 2276 6 -1.359094 1 Si s 50 -1.359094 3 Si s 2277 4 -0.338271 1 Si s 48 -0.338271 3 Si s 2278 36 0.318460 2 C s 2279 2280 Vector 30 Occ=0.000000D+00 E= 2.411816D-01 Symmetry=a1g 2281 MO Center= -2.5D-16, -2.6D-17, 1.7D-14, r^2= 7.8D+00 2282 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2283 ----- ------------ --------------- ----- ------------ --------------- 2284 18 1.171038 1 Si pz 62 -1.171038 3 Si pz 2285 36 0.924219 2 C s 21 -0.690273 1 Si pz 2286 65 0.690273 3 Si pz 6 -0.636498 1 Si s 2287 50 -0.636498 3 Si s 32 0.193788 2 C s 2288 2289 Vector 31 Occ=0.000000D+00 E= 4.350610D-01 Symmetry=a2u 2290 MO Center= 1.1D-17, 1.4D-17, 6.9D-15, r^2= 6.9D+00 2291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2292 ----- ------------ --------------- ----- ------------ --------------- 2293 6 -2.256006 1 Si s 50 2.256006 3 Si s 2294 39 1.686102 2 C pz 21 1.176910 1 Si pz 2295 65 1.176910 3 Si pz 5 1.007146 1 Si s 2296 49 -1.007146 3 Si s 35 -0.570394 2 C pz 2297 24 -0.297348 1 Si d 0 68 0.297348 3 Si d 0 2298 2299 Vector 32 Occ=0.000000D+00 E= 4.930973D-01 Symmetry=eu 2300 MO Center= -2.1D-16, 7.8D-18, -2.6D-14, r^2= 3.0D+00 2301 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2302 ----- ------------ --------------- ----- ------------ --------------- 2303 37 1.437292 2 C px 33 -0.968930 2 C px 2304 19 -0.318529 1 Si px 63 -0.318529 3 Si px 2305 29 -0.260671 2 C px 2306 2307 Vector 33 Occ=0.000000D+00 E= 4.930973D-01 Symmetry=eu 2308 MO Center= 2.1D-16, -5.4D-16, -1.9D-14, r^2= 3.0D+00 2309 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2310 ----- ------------ --------------- ----- ------------ --------------- 2311 38 1.437292 2 C py 34 -0.968930 2 C py 2312 20 -0.318529 1 Si py 64 -0.318529 3 Si py 2313 30 -0.260671 2 C py 2314 2315 Vector 34 Occ=0.000000D+00 E= 5.293236D-01 Symmetry=eg 2316 MO Center= -8.8D-17, -1.4D-16, -4.1D-14, r^2= 4.0D+00 2317 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2318 ----- ------------ --------------- ----- ------------ --------------- 2319 23 0.553671 1 Si d -1 67 0.553671 3 Si d -1 2320 25 -0.328018 1 Si d 1 69 -0.328018 3 Si d 1 2321 20 -0.170138 1 Si py 64 0.170138 3 Si py 2322 41 -0.157933 2 C d -1 2323 2324 2325 center of mass 2326 -------------- 2327 x = 0.00000000 y = 0.00000000 z = 0.00000000 2328 2329 moments of inertia (a.u.) 2330 ------------------ 2331 571.407414315243 0.000000000000 0.000000000000 2332 0.000000000000 571.407414315243 0.000000000000 2333 0.000000000000 0.000000000000 0.000000000000 2334 2335 Multipole analysis of the density 2336 --------------------------------- 2337 2338 L x y z total alpha beta nuclear 2339 - - - - ----- ----- ---- ------- 2340 0 0 0 0 0.000000 -17.000000 -17.000000 34.000000 2341 2342 1 1 0 0 0.000000 0.000000 0.000000 0.000000 2343 1 0 1 0 0.000000 0.000000 0.000000 0.000000 2344 1 0 0 1 0.000000 0.000000 0.000000 0.000000 2345 2346 2 2 0 0 -22.575212 -11.287606 -11.287606 0.000000 2347 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2348 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2349 2 0 2 0 -22.575212 -11.287606 -11.287606 0.000000 2350 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2351 2 0 0 2 -23.250190 -154.594745 -154.594745 285.939301 2352 2353 2354------------------------------------------------------------ 2355EAF file 0: "./dft_si2cb3p86.aoints.0" size=524288 bytes 2356------------------------------------------------------------ 2357 write read awrite aread wait 2358 ----- ---- ------ ----- ---- 2359 calls: 1 1 0 0 0 2360 data(b): 5.24e+05 5.24e+05 0.00e+00 0.00e+00 2361 time(s): 4.64e-04 1.22e-04 0.00e+00 0.00e+00 0.00e+00 2362rate(mb/s): 1.13e+03 4.30e+03 2363------------------------------------------------------------ 2364 2365 2366 Parallel integral file used 10 records with 0 large values 2367 2368 Line search: 2369 step= 1.00 grad=-4.3D-12 hess= 1.0D-11 energy= -617.637125 mode=accept 2370 new step= 1.00 predicted energy= -617.637125 2371 2372 -------- 2373 Step 3 2374 -------- 2375 2376 2377 Geometry "geometry" -> "geometry" 2378 --------------------------------- 2379 2380 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2381 2382 No. Tag Charge X Y Z 2383 ---- ---------------- ---------- -------------- -------------- -------------- 2384 1 si 14.0000 0.00000000 0.00000000 1.69106022 2385 2 c 6.0000 0.00000000 0.00000000 0.00000000 2386 3 si 14.0000 0.00000000 0.00000000 -1.69106022 2387 2388 Atomic Mass 2389 ----------- 2390 2391 si 27.976930 2392 c 12.000000 2393 2394 2395 Effective nuclear repulsion energy (a.u.) 83.2384006273 2396 2397 Nuclear Dipole moment (a.u.) 2398 ---------------------------- 2399 X Y Z 2400 ---------------- ---------------- ---------------- 2401 0.0000000000 0.0000000000 0.0000000000 2402 2403 Symmetry information 2404 -------------------- 2405 2406 Group name D4h 2407 Group number 28 2408 Group order 16 2409 No. of unique centers 2 2410 2411 Symmetry unique atoms 2412 2413 1 2 2414 2415 2416 NWChem DFT Module 2417 ----------------- 2418 2419 2420 si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0 2421 2422 2423 2424 The DFT is already converged 2425 2426 Total DFT energy = -617.637125327476 2427 2428 2429 2430 NWChem DFT Gradient Module 2431 -------------------------- 2432 2433 2434 si2c with b3p86 cfr https://doi.org/10.1016/0009-2614(96)00480-0 2435 2436 2437 2438 charge = 0.00 2439 wavefunction = closed shell 2440 2441 Using symmetry 2442 2443 2444 DFT ENERGY GRADIENTS 2445 2446 atom coordinates gradient 2447 x y z x y z 2448 1 si 0.000000 0.000000 3.195640 0.000000 0.000000 0.000000 2449 2 c 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2450 3 si 0.000000 0.000000 -3.195640 0.000000 0.000000 0.000000 2451 2452 ---------------------------------------- 2453 | Time | 1-e(secs) | 2-e(secs) | 2454 ---------------------------------------- 2455 | CPU | 0.00 | 2.23 | 2456 ---------------------------------------- 2457 | WALL | 0.00 | 2.35 | 2458 ---------------------------------------- 2459 2460 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2461 ---- ---------------- -------- -------- -------- -------- -------- -------- 2462@ 3 -617.63712533 5.9D-12 0.00000 0.00000 0.00000 0.00000 13.7 2463 ok ok ok ok 2464 2465 2466 ---------------------- 2467 Optimization converged 2468 ---------------------- 2469 2470 2471 Step Energy Delta E Gmax Grms Xrms Xmax Walltime 2472 ---- ---------------- -------- -------- -------- -------- -------- -------- 2473@ 3 -617.63712533 5.9D-12 0.00000 0.00000 0.00000 0.00000 13.7 2474 ok ok ok ok 2475 2476 2477 2478 Geometry "geometry" -> "geometry" 2479 --------------------------------- 2480 2481 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 2482 2483 No. Tag Charge X Y Z 2484 ---- ---------------- ---------- -------------- -------------- -------------- 2485 1 si 14.0000 0.00000000 0.00000000 1.69106022 2486 2 c 6.0000 0.00000000 0.00000000 0.00000000 2487 3 si 14.0000 0.00000000 0.00000000 -1.69106022 2488 2489 Atomic Mass 2490 ----------- 2491 2492 si 27.976930 2493 c 12.000000 2494 2495 2496 Effective nuclear repulsion energy (a.u.) 83.2384006273 2497 2498 Nuclear Dipole moment (a.u.) 2499 ---------------------------- 2500 X Y Z 2501 ---------------- ---------------- ---------------- 2502 0.0000000000 0.0000000000 0.0000000000 2503 2504 Symmetry information 2505 -------------------- 2506 2507 Group name D4h 2508 Group number 28 2509 Group order 16 2510 No. of unique centers 2 2511 2512 Symmetry unique atoms 2513 2514 1 2 2515 2516 ============================================================================== 2517 internuclear distances 2518 ------------------------------------------------------------------------------ 2519 center one | center two | atomic units | angstroms 2520 ------------------------------------------------------------------------------ 2521 2 c | 1 si | 3.19564 | 1.69106 2522 3 si | 2 c | 3.19564 | 1.69106 2523 ------------------------------------------------------------------------------ 2524 number of included internuclear distances: 2 2525 ============================================================================== 2526 2527 2528 2529 ============================================================================== 2530 internuclear angles 2531 ------------------------------------------------------------------------------ 2532 center 1 | center 2 | center 3 | degrees 2533 ------------------------------------------------------------------------------ 2534 1 si | 2 c | 3 si | 180.00 2535 ------------------------------------------------------------------------------ 2536 number of included internuclear angles: 1 2537 ============================================================================== 2538 2539 2540 2541 2542 Task times cpu: 12.9s wall: 13.7s 2543 2544 2545 NWChem Input Module 2546 ------------------- 2547 2548 2549 Summary of allocated global arrays 2550----------------------------------- 2551 No active global arrays 2552 2553 2554 2555 GA Statistics for process 0 2556 ------------------------------ 2557 2558 create destroy get put acc scatter gather read&inc 2559calls: 692 692 3.23e+05 2.83e+04 9693 0 0 2536 2560number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 2561bytes total: 1.26e+08 3.09e+07 4.31e+07 0.00e+00 0.00e+00 2.03e+04 2562bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2563Max memory consumed for GA by this process: 1528800 bytes 2564 2565MA_summarize_allocated_blocks: starting scan ... 2566MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 2567MA usage statistics: 2568 2569 allocation statistics: 2570 heap stack 2571 ---- ----- 2572 current number of blocks 0 0 2573 maximum number of blocks 25 52 2574 current total bytes 0 0 2575 maximum total bytes 7698336 24352352 2576 maximum total K-bytes 7699 24353 2577 maximum total M-bytes 8 25 2578 2579 2580 CITATION 2581 -------- 2582 Please cite the following reference when publishing 2583 results obtained with NWChem: 2584 2585 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 2586 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 2587 E. Apra, T.L. Windus, W.A. de Jong 2588 "NWChem: a comprehensive and scalable open-source 2589 solution for large scale molecular simulations" 2590 Comput. Phys. Commun. 181, 1477 (2010) 2591 doi:10.1016/j.cpc.2010.04.018 2592 2593 AUTHORS & CONTRIBUTORS 2594 ---------------------- 2595 E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, 2596 M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, 2597 J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, 2598 Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, 2599 J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, 2600 M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, 2601 E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, 2602 R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 2603 D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 2604 K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 2605 B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, 2606 X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, 2607 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. 2608 2609 Total times cpu: 12.9s wall: 13.8s 2610