1 argument 1 = /home/edo/park/nwchem.last/QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.nw 2 NWChem w/ OpenMP: maximum threads = 1 3 4 5 6============================== echo of input deck ============================== 7echo 8 9start ch4-scf-dft-prop 10 11title "ch4-scf-dft-prop" 12 13charge 0 14 15geometry units angstroms print xyz noautosym noautoz 16C -0.00004123 -0.00001603 -0.00002409 17H -0.36397008 -0.99322791 0.26583687 18H -0.36331325 0.26737285 -0.99306317 19H -0.36311927 0.72685692 0.72766535 20H 1.09044119 -0.00098669 -0.00041538 21end 22 23basis 24 * library 6-311G** 25end 26 27task scf 28 29dft 30 xc b3lyp 31 iterations 500 32 direct 33end 34 35property 36 shielding 37end 38 39cosmo 40 dielec 3.9 41end 42 43task dft property 44================================================================================ 45 46 47 48 49 50 51 Northwest Computational Chemistry Package (NWChem) 6.8 52 ------------------------------------------------------ 53 54 55 Environmental Molecular Sciences Laboratory 56 Pacific Northwest National Laboratory 57 Richland, WA 99352 58 59 Copyright (c) 1994-2018 60 Pacific Northwest National Laboratory 61 Battelle Memorial Institute 62 63 NWChem is an open-source computational chemistry package 64 distributed under the terms of the 65 Educational Community License (ECL) 2.0 66 A copy of the license is included with this distribution 67 in the LICENSE.TXT file 68 69 ACKNOWLEDGMENT 70 -------------- 71 72 This software and its documentation were developed at the 73 EMSL at Pacific Northwest National Laboratory, a multiprogram 74 national laboratory, operated for the U.S. Department of Energy 75 by Battelle under Contract Number DE-AC05-76RL01830. Support 76 for this work was provided by the Department of Energy Office 77 of Biological and Environmental Research, Office of Basic 78 Energy Sciences, and the Office of Advanced Scientific Computing. 79 80 81 Job information 82 --------------- 83 84 hostname = lagrange 85 program = /home/edo/park/nwchem.last/bin/LINUX64/nwchem 86 date = Mon Mar 18 18:43:59 2019 87 88 compiled = Mon_Mar_18_18:16:42_2019 89 source = /home/edo/park/nwchem.last 90 nwchem branch = Development 91 nwchem revision = nwchem_on_git-750-g29617e4 92 ga revision = 5.7.0 93 use scalapack = F 94 input = /home/edo/park/nwchem.last/QA/tests/ch4-scf-dft-prop/ch4-scf-dft-prop.nw 95 prefix = ch4-scf-dft-prop. 96 data base = ./ch4-scf-dft-prop.db 97 status = startup 98 nproc = 1 99 time left = -1s 100 101 102 103 Memory information 104 ------------------ 105 106 heap = 13107198 doubles = 100.0 Mbytes 107 stack = 13107195 doubles = 100.0 Mbytes 108 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 109 total = 52428793 doubles = 400.0 Mbytes 110 verify = yes 111 hardfail = no 112 113 114 Directory information 115 --------------------- 116 117 0 permanent = . 118 0 scratch = . 119 120 121 122 123 NWChem Input Module 124 ------------------- 125 126 127 ch4-scf-dft-prop 128 ---------------- 129 130 Scaling coordinates for geometry "geometry" by 1.889725989 131 (inverse scale = 0.529177249) 132 133 134 135 Geometry "geometry" -> "" 136 ------------------------- 137 138 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 139 140 No. Tag Charge X Y Z 141 ---- ---------------- ---------- -------------- -------------- -------------- 142 1 C 6.0000 -0.00002035 -0.00000793 -0.00001200 143 2 H 1.0000 -0.36394920 -0.99321981 0.26584896 144 3 H 1.0000 -0.36329237 0.26738095 -0.99305108 145 4 H 1.0000 -0.36309839 0.72686502 0.72767744 146 5 H 1.0000 1.09046207 -0.00097859 -0.00040329 147 148 Atomic Mass 149 ----------- 150 151 C 12.000000 152 H 1.007825 153 154 155 Effective nuclear repulsion energy (a.u.) 13.4274238297 156 157 Nuclear Dipole moment (a.u.) 158 ---------------------------- 159 X Y Z 160 ---------------- ---------------- ---------------- 161 0.0000000000 -0.0000000000 -0.0000000000 162 163 164 XYZ format geometry 165 ------------------- 166 5 167 geometry 168 C -0.00002035 -0.00000793 -0.00001200 169 H -0.36394920 -0.99321981 0.26584896 170 H -0.36329237 0.26738095 -0.99305108 171 H -0.36309839 0.72686502 0.72767744 172 H 1.09046207 -0.00097859 -0.00040329 173 174 ============================================================================== 175 internuclear distances 176 ------------------------------------------------------------------------------ 177 center one | center two | atomic units | angstroms 178 ------------------------------------------------------------------------------ 179 2 H | 1 C | 2.06110 | 1.09069 180 3 H | 1 C | 2.06109 | 1.09068 181 4 H | 1 C | 2.06119 | 1.09073 182 5 H | 1 C | 2.06071 | 1.09048 183 ------------------------------------------------------------------------------ 184 number of included internuclear distances: 4 185 ============================================================================== 186 187 188 189 ============================================================================== 190 internuclear angles 191 ------------------------------------------------------------------------------ 192 center 1 | center 2 | center 3 | degrees 193 ------------------------------------------------------------------------------ 194 2 H | 1 C | 3 H | 109.51 195 2 H | 1 C | 4 H | 109.46 196 2 H | 1 C | 5 H | 109.45 197 3 H | 1 C | 4 H | 109.46 198 3 H | 1 C | 5 H | 109.45 199 4 H | 1 C | 5 H | 109.49 200 ------------------------------------------------------------------------------ 201 number of included internuclear angles: 6 202 ============================================================================== 203 204 205 206 warning:::::::::::::: from_nwchemrc 207 NWCHEM_BASIS_LIBRARY set to: </usr/local/Cellar/nwchem/6.8.1/share/nwchem/libraries/> 208 but file does not exist ! 209 using compiled in library 210 211 212 Summary of "ao basis" -> "" (cartesian) 213 ------------------------------------------------------------------------------ 214 Tag Description Shells Functions and Types 215 ---------------- ------------------------------ ------ --------------------- 216 * 6-311G** on all atoms 217 218 219 Basis "ao basis" -> "ao basis" (cartesian) 220 ----- 221 C (Carbon) 222 ---------- 223 Exponent Coefficients 224 -------------- --------------------------------------------------------- 225 1 S 4.56324000E+03 0.001967 226 1 S 6.82024000E+02 0.015231 227 1 S 1.54973000E+02 0.076127 228 1 S 4.44553000E+01 0.260801 229 1 S 1.30290000E+01 0.616462 230 1 S 1.82773000E+00 0.221006 231 232 2 S 2.09642000E+01 0.114660 233 2 S 4.80331000E+00 0.919999 234 2 S 1.45933000E+00 -0.003031 235 236 3 P 2.09642000E+01 0.040249 237 3 P 4.80331000E+00 0.237594 238 3 P 1.45933000E+00 0.815854 239 240 4 S 4.83456000E-01 1.000000 241 242 5 P 4.83456000E-01 1.000000 243 244 6 S 1.45585000E-01 1.000000 245 246 7 P 1.45585000E-01 1.000000 247 248 8 D 6.26000000E-01 1.000000 249 250 H (Hydrogen) 251 ------------ 252 Exponent Coefficients 253 -------------- --------------------------------------------------------- 254 1 S 3.38650000E+01 0.025494 255 1 S 5.09479000E+00 0.190373 256 1 S 1.15879000E+00 0.852161 257 258 2 S 3.25840000E-01 1.000000 259 260 3 S 1.02741000E-01 1.000000 261 262 4 P 7.50000000E-01 1.000000 263 264 265 266 Summary of "ao basis" -> "ao basis" (cartesian) 267 ------------------------------------------------------------------------------ 268 Tag Description Shells Functions and Types 269 ---------------- ------------------------------ ------ --------------------- 270 C 6-311G** 8 19 4s3p1d 271 H 6-311G** 4 6 3s1p 272 273 274 NWChem SCF Module 275 ----------------- 276 277 278 ch4-scf-dft-prop 279 280 281 282 ao basis = "ao basis" 283 functions = 43 284 atoms = 5 285 closed shells = 5 286 open shells = 0 287 charge = 0.00 288 wavefunction = RHF 289 input vectors = atomic 290 output vectors = ./ch4-scf-dft-prop.movecs 291 use symmetry = F 292 symmetry adapt = F 293 294 295 Summary of "ao basis" -> "ao basis" (cartesian) 296 ------------------------------------------------------------------------------ 297 Tag Description Shells Functions and Types 298 ---------------- ------------------------------ ------ --------------------- 299 C 6-311G** 8 19 4s3p1d 300 H 6-311G** 4 6 3s1p 301 302 303 304 Forming initial guess at 0.0s 305 306 307 Superposition of Atomic Density Guess 308 ------------------------------------- 309 310 Sum of atomic energies: -39.66778975 311 312 Non-variational initial energy 313 ------------------------------ 314 315 Total energy = -40.244489 316 1-e energy = -78.258351 317 2-e energy = 24.586438 318 HOMO = -0.520120 319 LUMO = 0.090438 320 321 322 Starting SCF solution at 0.1s 323 324 325 326 ---------------------------------------------- 327 Quadratically convergent ROHF 328 329 Convergence threshold : 1.000E-04 330 Maximum no. of iterations : 30 331 Final Fock-matrix accuracy: 1.000E-07 332 ---------------------------------------------- 333 334 335 iter energy gnorm gmax time 336 ----- ------------------- --------- --------- -------- 337 1 -40.1965658275 4.04D-01 2.29D-01 0.2 338 2 -40.2077254231 1.18D-01 3.09D-02 0.3 339 3 -40.2089110981 3.68D-03 1.97D-03 0.6 340 4 -40.2089128208 1.25D-05 4.67D-06 0.9 341 342 343 Final RHF results 344 ------------------ 345 346 Total SCF energy = -40.208912820771 347 One-electron energy = -79.704499498549 348 Two-electron energy = 26.068162848112 349 Nuclear repulsion energy = 13.427423829665 350 351 Time for solution = 0.8s 352 353 354 Final eigenvalues 355 ----------------- 356 357 1 358 1 -11.2084 359 2 -0.9424 360 3 -0.5445 361 4 -0.5445 362 5 -0.5443 363 6 0.1582 364 7 0.2370 365 8 0.2370 366 9 0.2370 367 10 0.4269 368 11 0.4271 369 12 0.4271 370 13 0.7455 371 14 0.8116 372 15 0.8116 373 374 ROHF Final Molecular Orbital Analysis 375 ------------------------------------- 376 377 Vector 2 Occ=2.000000D+00 E=-9.423630D-01 378 MO Center= 1.7D-04, -1.4D-05, -1.2D-05, r^2= 1.0D+00 379 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 380 ----- ------------ --------------- ----- ------------ --------------- 381 6 0.424013 1 C s 10 0.264973 1 C s 382 2 -0.169629 1 C s 383 384 Vector 3 Occ=2.000000D+00 E=-5.445205D-01 385 MO Center= -1.8D-01, -1.7D-01, -1.8D-01, r^2= 1.2D+00 386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 387 ----- ------------ --------------- ----- ------------ --------------- 388 27 0.223389 3 H s 21 -0.220996 2 H s 389 9 -0.216829 1 C pz 8 0.203924 1 C py 390 391 Vector 4 Occ=2.000000D+00 E=-5.445061D-01 392 MO Center= 2.1D-01, 1.6D-01, 1.6D-01, r^2= 1.2D+00 393 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 394 ----- ------------ --------------- ----- ------------ --------------- 395 7 0.253146 1 C px 39 0.231611 5 H s 396 33 -0.211922 4 H s 11 0.166575 1 C px 397 3 0.160610 1 C px 398 399 Vector 5 Occ=2.000000D+00 E=-5.443230D-01 400 MO Center= -3.0D-02, 1.2D-02, 2.1D-02, r^2= 1.3D+00 401 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 402 ----- ------------ --------------- ----- ------------ --------------- 403 8 0.181117 1 C py 9 0.177099 1 C pz 404 33 0.170816 4 H s 21 -0.159263 2 H s 405 7 0.156625 1 C px 27 -0.154675 3 H s 406 407 Vector 6 Occ=0.000000D+00 E= 1.582315D-01 408 MO Center= 1.3D-04, 1.6D-05, 3.2D-05, r^2= 5.4D+00 409 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 410 ----- ------------ --------------- ----- ------------ --------------- 411 10 2.314501 1 C s 22 -0.814654 2 H s 412 28 -0.814651 3 H s 34 -0.814639 4 H s 413 40 -0.814665 5 H s 414 415 Vector 7 Occ=0.000000D+00 E= 2.369647D-01 416 MO Center= -5.6D-01, -5.4D-01, -5.8D-01, r^2= 4.8D+00 417 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 418 ----- ------------ --------------- ----- ------------ --------------- 419 28 -1.938630 3 H s 22 1.904676 2 H s 420 13 -0.813743 1 C pz 12 0.791654 1 C py 421 27 0.171196 3 H s 21 -0.168198 2 H s 422 423 Vector 8 Occ=0.000000D+00 E= 2.369729D-01 424 MO Center= -4.8D-02, 7.5D-01, 7.6D-01, r^2= 4.6D+00 425 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 426 ----- ------------ --------------- ----- ------------ --------------- 427 34 2.283678 4 H s 40 -1.298472 5 H s 428 12 -0.678670 1 C py 13 -0.660990 1 C pz 429 11 0.625537 1 C px 22 -0.514626 2 H s 430 28 -0.470901 3 H s 33 -0.201593 4 H s 431 432 Vector 9 Occ=0.000000D+00 E= 2.369990D-01 433 MO Center= 6.1D-01, -2.1D-01, -1.8D-01, r^2= 5.3D+00 434 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 435 ----- ------------ --------------- ----- ------------ --------------- 436 40 1.964115 5 H s 22 -1.283862 2 H s 437 28 -1.249369 3 H s 11 -0.947297 1 C px 438 34 0.569406 4 H s 12 -0.448886 1 C py 439 13 -0.435579 1 C pz 39 -0.173403 5 H s 440 441 Vector 10 Occ=0.000000D+00 E= 4.269250D-01 442 MO Center= -1.4D-02, 9.0D-03, 3.7D-03, r^2= 2.8D+00 443 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 444 ----- ------------ --------------- ----- ------------ --------------- 445 11 0.942128 1 C px 12 0.886197 1 C py 446 13 0.871614 1 C pz 39 -0.838405 5 H s 447 21 0.810048 2 H s 27 0.793310 3 H s 448 33 -0.764912 4 H s 449 450 Vector 11 Occ=0.000000D+00 E= 4.270558D-01 451 MO Center= -1.3D-01, -1.5D-01, -1.5D-01, r^2= 2.7D+00 452 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 453 ----- ------------ --------------- ----- ------------ --------------- 454 11 1.244786 1 C px 33 1.159820 4 H s 455 39 -1.108264 5 H s 12 -0.694677 1 C py 456 13 -0.638615 1 C pz 457 458 Vector 12 Occ=0.000000D+00 E= 4.270736D-01 459 MO Center= 1.5D-01, 1.4D-01, 1.5D-01, r^2= 2.7D+00 460 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 461 ----- ------------ --------------- ----- ------------ --------------- 462 27 -1.141249 3 H s 13 -1.127038 1 C pz 463 21 1.128083 2 H s 12 1.081525 1 C py 464 465 Vector 13 Occ=0.000000D+00 E= 7.455403D-01 466 MO Center= -5.9D-04, 8.2D-05, 9.2D-05, r^2= 2.6D+00 467 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 468 ----- ------------ --------------- ----- ------------ --------------- 469 10 1.259434 1 C s 21 -1.147458 2 H s 470 27 -1.147436 3 H s 33 -1.147531 4 H s 471 39 -1.147571 5 H s 6 0.599006 1 C s 472 22 0.276270 2 H s 28 0.276308 3 H s 473 34 0.276581 4 H s 40 0.273189 5 H s 474 475 Vector 14 Occ=0.000000D+00 E= 8.115808D-01 476 MO Center= -1.3D-01, 9.2D-02, 1.0D-01, r^2= 2.6D+00 477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 478 ----- ------------ --------------- ----- ------------ --------------- 479 34 1.458642 4 H s 12 -1.163044 1 C py 480 13 -1.134882 1 C pz 22 -0.979575 2 H s 481 28 -0.943156 3 H s 8 0.716549 1 C py 482 9 0.699200 1 C pz 33 -0.480992 4 H s 483 40 0.464562 5 H s 11 -0.441824 1 C px 484 485 Vector 15 Occ=0.000000D+00 E= 8.116489D-01 486 MO Center= -1.7D-01, -1.6D-01, -1.7D-01, r^2= 2.6D+00 487 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 488 ----- ------------ --------------- ----- ------------ --------------- 489 28 -1.462095 3 H s 22 1.433169 2 H s 490 13 -1.202347 1 C pz 12 1.179296 1 C py 491 9 0.740708 1 C pz 8 -0.726506 1 C py 492 27 0.482155 3 H s 21 -0.472616 2 H s 493 5 0.181955 1 C pz 4 -0.178467 1 C py 494 495 496 center of mass 497 -------------- 498 x = -0.00001428 y = -0.00000556 z = -0.00000842 499 500 moments of inertia (a.u.) 501 ------------------ 502 11.418401800215 0.002326888034 0.002324645652 503 0.002326888034 11.415077966295 0.002323959112 504 0.002324645652 0.002323959112 11.414974103243 505 506 Mulliken analysis of the total density 507 -------------------------------------- 508 509 Atom Charge Shell Charges 510 ----------- ------ ------------------------------------------------------- 511 1 C 6 6.36 1.10 0.89 0.60 0.70 1.55 0.50 0.98 0.04 512 2 H 1 0.91 0.26 0.52 0.10 0.03 513 3 H 1 0.91 0.26 0.52 0.10 0.03 514 4 H 1 0.91 0.26 0.52 0.10 0.03 515 5 H 1 0.91 0.26 0.52 0.10 0.03 516 517 Multipole analysis of the density wrt the origin 518 ------------------------------------------------ 519 520 L x y z total open nuclear 521 - - - - ----- ---- ------- 522 0 0 0 0 0.000000 0.000000 10.000000 523 524 1 1 0 0 0.000128 0.000000 0.000000 525 1 0 1 0 -0.000006 0.000000 -0.000000 526 1 0 0 1 -0.000002 0.000000 -0.000000 527 528 2 2 0 0 -6.263047 0.000000 5.661524 529 2 1 1 0 -0.000721 0.000000 -0.002309 530 2 1 0 1 -0.000715 0.000000 -0.002307 531 2 0 2 0 -6.262389 0.000000 5.664822 532 2 0 1 1 -0.000810 0.000000 -0.002306 533 2 0 0 2 -6.262345 0.000000 5.664925 534 535 536 Task times cpu: 0.9s wall: 0.9s 537 538 539 NWChem Input Module 540 ------------------- 541 542 543 NWChem Property Module 544 ---------------------- 545 546 547 ch4-scf-dft-prop 548 549 itol2e modified to match energy 550 convergence criterion. 551 552 NWChem DFT Module 553 ----------------- 554 555 556 ch4-scf-dft-prop 557 558 559 560 561 Summary of "ao basis" -> "ao basis" (cartesian) 562 ------------------------------------------------------------------------------ 563 Tag Description Shells Functions and Types 564 ---------------- ------------------------------ ------ --------------------- 565 C 6-311G** 8 19 4s3p1d 566 H 6-311G** 4 6 3s1p 567 568 569 570 solvent parameters 571 solvname_short: h2o 572 solvname_long: water 573 dielec: 3.9000 574 dielecinf: 1.7769 575 576 --------------- 577 -cosmo- solvent 578 --------------- 579 Cosmo: York-Karplus, doi: 10.1021/jp992097l 580 dielectric constant -eps- = 3.90 581 screen = (eps-1)/(eps ) = 0.74359 582 surface charge correction = lagrangian 583 -lineq- algorithm = 0 584 -bem- low level = 2 585 -bem- from -octahedral- 586 gaussian surface charge width = 0.98000 587 degree of switching = 1.00000 588 switching function tolerance = 0.00010 589 atomic radii = 590 -------------- 591 1 6.000 2.000 592 2 1.000 1.300 593 3 1.000 1.300 594 4 1.000 1.300 595 5 1.000 1.300 596 597 solvent accessible surface 598 -------------------------- 599 600 ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 601 1 -0.00003846 -0.00001498 -0.00002268 2.000 602 2 -0.68776426 -1.87691329 0.50238168 1.300 603 3 -0.68652303 0.50527673 -1.87659444 1.300 604 4 -0.68615647 1.37357572 1.37511096 1.300 605 5 2.06067451 -0.00184927 -0.00076211 1.300 606 number of segments per atom = 32 607 number of points per atom = 32 608 atom ( nspa, nppa ) 609 ---------------------- 610 1 ( 25, 0 ) 0 611 2 ( 14, 0 ) 0 612 3 ( 14, 0 ) 0 613 4 ( 15, 0 ) 0 614 5 ( 16, 0 ) 0 615 number of -cosmo- surface points = 84 616 molecular surface = 53.540 angstrom**2 617 molecular volume = 29.754 angstrom**3 618 G(cav/disp) = 1.128 kcal/mol 619 ...... end of -cosmo- initialization ...... 620 621 622 Caching 1-el integrals 623 itol2e modified to match energy 624 convergence criterion. 625 626 General Information 627 ------------------- 628 SCF calculation type: DFT 629 Wavefunction type: closed shell. 630 No. of atoms : 5 631 No. of electrons : 10 632 Alpha electrons : 5 633 Beta electrons : 5 634 Charge : 0 635 Spin multiplicity: 1 636 Use of symmetry is: off; symmetry adaption is: off 637 Maximum number of iterations: 500 638 This is a Direct SCF calculation. 639 AO basis - number of functions: 43 640 number of shells: 24 641 Convergence on energy requested: 1.00D-07 642 Convergence on density requested: 1.00D-05 643 Convergence on gradient requested: 5.00D-04 644 645 XC Information 646 -------------- 647 B3LYP Method XC Potential 648 Hartree-Fock (Exact) Exchange 0.200 649 Slater Exchange Functional 0.800 local 650 Becke 1988 Exchange Functional 0.720 non-local 651 Lee-Yang-Parr Correlation Functional 0.810 652 VWN I RPA Correlation Functional 0.190 local 653 654 Grid Information 655 ---------------- 656 Grid used for XC integration: fine 657 Radial quadrature: Mura-Knowles 658 Angular quadrature: Lebedev. 659 Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. 660 --- ---------- --------- --------- --------- 661 C 0.70 70 7.0 590 662 H 0.35 60 8.0 590 663 Grid pruning is: on 664 Number of quadrature shells: 310 665 Spatial weights used: Erf1 666 667 Convergence Information 668 ----------------------- 669 Convergence aids based upon iterative change in 670 total energy or number of iterations. 671 Levelshifting, if invoked, occurs when the 672 HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 673 DIIS, if invoked, will attempt to extrapolate 674 using up to (NFOCK): 10 stored Fock matrices. 675 676 Damping( 0%) Levelshifting(0.5) DIIS 677 --------------- ------------------- --------------- 678 dE on: start ASAP start 679 dE off: 2 iters 500 iters 500 iters 680 681 682 Screening Tolerance Information 683 ------------------------------- 684 Density screening/tol_rho: 1.00D-11 685 AO Gaussian exp screening on grid/accAOfunc: 16 686 CD Gaussian exp screening on grid/accCDfunc: 20 687 XC Gaussian exp screening on grid/accXCfunc: 20 688 Schwarz screening/accCoul: 1.00D-08 689 690 691 Superposition of Atomic Density Guess 692 ------------------------------------- 693 694 Sum of atomic energies: -39.66778975 695 696 Non-variational initial energy 697 ------------------------------ 698 699 Total energy = -40.244489 700 1-e energy = -78.258351 701 2-e energy = 24.586438 702 HOMO = -0.520120 703 LUMO = 0.090438 704 705 Time after variat. SCF: 1.0 706 Time prior to 1st pass: 1.0 707 708 Grid_pts file = ./ch4-scf-dft-prop.gridpts.0 709 Record size in doubles = 12289 No. of grid_pts per rec = 3070 710 Max. records in memory = 67 Max. recs in file = ********* 711 712 713 Memory utilization after 1st SCF pass: 714 Heap Space remaining (MW): 5.99 5989838 715 Stack Space remaining (MW): 13.11 13106804 716 717 convergence iter energy DeltaE RMS-Dens Diis-err time 718 ---------------- ----- ----------------- --------- --------- --------- ------ 719 COSMO gas phase 720 d= 0,ls=0.0,diis 1 -40.5223670395 -5.39D+01 4.47D-03 1.70D-01 1.6 721 d= 0,ls=0.0,diis 2 -40.5330748098 -1.07D-02 1.71D-03 1.01D-02 2.0 722 d= 0,ls=0.0,diis 3 -40.5330630365 1.18D-05 9.39D-04 9.95D-03 2.4 723 d= 0,ls=0.0,diis 4 -40.5342527274 -1.19D-03 2.09D-05 2.57D-06 2.9 724 d= 0,ls=0.0,diis 5 -40.5342531103 -3.83D-07 2.05D-06 3.18D-08 3.3 725 d= 0,ls=0.0,diis 6 -40.5342531146 -4.33D-09 6.99D-08 3.38D-11 3.7 726 727 Memory utilization after 1st SCF pass: 728 Heap Space remaining (MW): 5.99 5989494 729 Stack Space remaining (MW): 13.11 13106804 730 731 convergence iter energy DeltaE RMS-Dens Diis-err time 732 ---------------- ----- ----------------- --------- --------- --------- ------ 733 COSMO solvation phase 734 d= 0,ls=0.0,diis 1 -40.5346248073 -3.72D-04 3.27D-04 3.58D-05 4.2 735 d= 0,ls=0.0,diis 2 -40.5346324066 -7.60D-06 5.17D-05 2.13D-05 4.7 736 d= 0,ls=0.0,diis 3 -40.5346347405 -2.33D-06 2.23D-05 1.94D-06 5.2 737 d= 0,ls=0.0,diis 4 -40.5346349893 -2.49D-07 1.24D-06 2.34D-09 5.7 738 d= 0,ls=0.0,diis 5 -40.5346349896 -3.26D-10 1.84D-07 2.06D-10 6.2 739 740 741 Total DFT energy = -40.534634989600 742 One electron energy = -79.847281647620 743 Coulomb energy = 32.782156967880 744 Exchange-Corr. energy = -6.908885442435 745 Nuclear repulsion energy = 13.427423829665 746 747 COSMO energy = 0.011951302909 748 749 Numeric. integr. density = 10.000000303702 750 751 Total iterative time = 5.1s 752 753 754 COSMO solvation results 755 ----------------------- 756 757 gas phase energy = -40.534253114638 758 sol phase energy = -40.534634989600 759 (electrostatic) solvation energy = 0.000381874962 ( 0.24 kcal/mol) 760 761 DFT Final Molecular Orbital Analysis 762 ------------------------------------ 763 764 Vector 1 Occ=2.000000D+00 E=-1.015469D+01 765 MO Center= -2.0D-05, -7.8D-06, -1.2D-05, r^2= 2.8D-02 766 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 767 ----- ------------ --------------- ----- ------------ --------------- 768 1 0.563594 1 C s 2 0.459462 1 C s 769 770 Vector 2 Occ=2.000000D+00 E=-6.968836D-01 771 MO Center= 1.3D-05, 1.9D-04, 1.9D-04, r^2= 1.0D+00 772 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 773 ----- ------------ --------------- ----- ------------ --------------- 774 6 0.441434 1 C s 10 0.274925 1 C s 775 2 -0.170476 1 C s 1 -0.109226 1 C s 776 21 0.102207 2 H s 27 0.102206 3 H s 777 33 0.102207 4 H s 39 0.102272 5 H s 778 20 0.086383 2 H s 26 0.086383 3 H s 779 780 Vector 3 Occ=2.000000D+00 E=-3.954762D-01 781 MO Center= 4.4D-02, 7.9D-02, 5.9D-02, r^2= 1.3D+00 782 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 783 ----- ------------ --------------- ----- ------------ --------------- 784 9 0.222052 1 C pz 7 -0.189017 1 C px 785 33 0.172257 4 H s 39 -0.160218 5 H s 786 5 0.156285 1 C pz 13 0.154450 1 C pz 787 3 -0.133045 1 C px 11 -0.131500 1 C px 788 32 0.127069 4 H s 27 -0.120373 3 H s 789 790 Vector 4 Occ=2.000000D+00 E=-3.954748D-01 791 MO Center= -6.5D-02, -6.4D-02, -5.4D-02, r^2= 1.3D+00 792 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 793 ----- ------------ --------------- ----- ------------ --------------- 794 8 0.240143 1 C py 4 0.169016 1 C py 795 21 -0.168432 2 H s 12 0.167102 1 C py 796 27 0.164158 3 H s 7 -0.132330 1 C px 797 20 -0.124327 2 H s 26 0.121248 3 H s 798 33 0.116424 4 H s 39 -0.112272 5 H s 799 800 Vector 5 Occ=2.000000D+00 E=-3.953552D-01 801 MO Center= 2.1D-02, -1.5D-02, -5.1D-03, r^2= 1.3D+00 802 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 803 ----- ------------ --------------- ----- ------------ --------------- 804 7 0.178743 1 C px 8 0.165421 1 C py 805 9 0.160821 1 C pz 39 0.150983 5 H s 806 21 -0.144967 2 H s 27 -0.140160 3 H s 807 33 0.134060 4 H s 3 0.125805 1 C px 808 11 0.124835 1 C px 4 0.116429 1 C py 809 810 Vector 6 Occ=0.000000D+00 E= 5.192389D-02 811 MO Center= -1.8D-03, 1.8D-03, 1.8D-03, r^2= 5.1D+00 812 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 813 ----- ------------ --------------- ----- ------------ --------------- 814 10 2.115720 1 C s 22 -0.758503 2 H s 815 28 -0.758497 3 H s 34 -0.761377 4 H s 816 40 -0.757223 5 H s 6 0.175066 1 C s 817 2 -0.108154 1 C s 1 -0.060385 1 C s 818 14 -0.048528 1 C dxx 17 -0.048627 1 C dyy 819 820 Vector 7 Occ=0.000000D+00 E= 1.251337D-01 821 MO Center= -4.8D-01, 6.0D-01, 6.0D-01, r^2= 4.2D+00 822 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 823 ----- ------------ --------------- ----- ------------ --------------- 824 34 2.101590 4 H s 22 -0.900830 2 H s 825 28 -0.897769 3 H s 12 -0.777709 1 C py 826 13 -0.777305 1 C pz 40 -0.306203 5 H s 827 11 0.158319 1 C px 4 -0.121487 1 C py 828 5 -0.121424 1 C pz 8 -0.112261 1 C py 829 830 Vector 8 Occ=0.000000D+00 E= 1.252767D-01 831 MO Center= -5.1D-01, -5.1D-01, -5.1D-01, r^2= 4.3D+00 832 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 833 ----- ------------ --------------- ----- ------------ --------------- 834 22 1.752107 2 H s 28 -1.748575 3 H s 835 12 0.786058 1 C py 13 -0.785686 1 C pz 836 4 0.122693 1 C py 5 -0.122634 1 C pz 837 8 0.113337 1 C py 9 -0.113280 1 C pz 838 24 -0.032406 2 H py 31 0.032325 3 H pz 839 840 Vector 9 Occ=0.000000D+00 E= 1.253227D-01 841 MO Center= 9.9D-01, -8.9D-02, -9.4D-02, r^2= 4.1D+00 842 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 843 ----- ------------ --------------- ----- ------------ --------------- 844 40 2.122865 5 H s 11 -1.099810 1 C px 845 28 -0.856110 3 H s 22 -0.845578 2 H s 846 34 -0.418915 4 H s 3 -0.171720 1 C px 847 7 -0.158667 1 C px 13 -0.114416 1 C pz 848 12 -0.108965 1 C py 41 0.042699 5 H px 849 850 Vector 10 Occ=0.000000D+00 E= 2.771243D-01 851 MO Center= -1.3D-01, 3.9D-02, 3.7D-02, r^2= 2.9D+00 852 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 853 ----- ------------ --------------- ----- ------------ --------------- 854 11 1.164797 1 C px 39 -1.160267 5 H s 855 21 0.717505 2 H s 27 0.709346 3 H s 856 12 0.493742 1 C py 13 0.487936 1 C pz 857 40 0.286524 5 H s 33 -0.266434 4 H s 858 22 -0.177646 2 H s 28 -0.175613 3 H s 859 860 Vector 11 Occ=0.000000D+00 E= 2.773335D-01 861 MO Center= 1.1D-01, 1.1D-01, 1.1D-01, r^2= 2.9D+00 862 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 863 ----- ------------ --------------- ----- ------------ --------------- 864 21 1.102795 2 H s 27 -1.105349 3 H s 865 12 0.962280 1 C py 13 -0.957480 1 C pz 866 22 -0.271494 2 H s 28 0.272081 3 H s 867 20 0.079252 2 H s 26 -0.079437 3 H s 868 24 0.051222 2 H py 31 -0.051249 3 H pz 869 870 Vector 12 Occ=0.000000D+00 E= 2.775297D-01 871 MO Center= 2.2D-02, -1.5D-01, -1.4D-01, r^2= 2.9D+00 872 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 873 ----- ------------ --------------- ----- ------------ --------------- 874 33 1.326206 4 H s 13 -0.827553 1 C pz 875 12 -0.818421 1 C py 11 0.695877 1 C px 876 39 -0.692836 5 H s 34 -0.327302 4 H s 877 27 -0.319796 3 H s 21 -0.310178 2 H s 878 40 0.170418 5 H s 32 0.095411 4 H s 879 880 Vector 13 Occ=0.000000D+00 E= 5.348673D-01 881 MO Center= -3.3D-04, -1.9D-04, -1.8D-04, r^2= 2.7D+00 882 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 883 ----- ------------ --------------- ----- ------------ --------------- 884 21 1.044166 2 H s 27 1.044139 3 H s 885 33 1.043613 4 H s 39 1.044554 5 H s 886 10 -0.721673 1 C s 6 -0.699949 1 C s 887 22 -0.361194 2 H s 28 -0.361213 3 H s 888 34 -0.361471 4 H s 40 -0.358064 5 H s 889 890 Vector 14 Occ=0.000000D+00 E= 5.908339D-01 891 MO Center= -4.6D-02, 2.0D-02, 3.2D-02, r^2= 3.0D+00 892 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 893 ----- ------------ --------------- ----- ------------ --------------- 894 34 1.265395 4 H s 22 -1.139436 2 H s 895 12 -1.123652 1 C py 13 -1.090570 1 C pz 896 28 -1.095878 3 H s 40 0.972812 5 H s 897 11 -0.903629 1 C px 8 0.601189 1 C py 898 9 0.583490 1 C pz 7 0.483849 1 C px 899 900 Vector 15 Occ=0.000000D+00 E= 5.909005D-01 901 MO Center= -1.8D-01, -1.8D-01, -1.9D-01, r^2= 2.9D+00 902 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 903 ----- ------------ --------------- ----- ------------ --------------- 904 28 -1.603828 3 H s 22 1.572639 2 H s 905 13 -1.291170 1 C pz 12 1.265873 1 C py 906 9 0.690750 1 C pz 8 -0.677216 1 C py 907 27 0.412978 3 H s 21 -0.404932 2 H s 908 5 0.202608 1 C pz 4 -0.198639 1 C py 909 910 Vector 16 Occ=0.000000D+00 E= 5.909508D-01 911 MO Center= 2.3D-01, 1.6D-01, 1.6D-01, r^2= 2.9D+00 912 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 913 ----- ------------ --------------- ----- ------------ --------------- 914 40 -1.685115 5 H s 11 1.565753 1 C px 915 34 1.478301 4 H s 7 -0.837794 1 C px 916 13 -0.643199 1 C pz 12 -0.636486 1 C py 917 39 0.436166 5 H s 33 -0.378179 4 H s 918 9 0.343908 1 C pz 8 0.340318 1 C py 919 920 Vector 17 Occ=0.000000D+00 E= 6.922783D-01 921 MO Center= 1.0D-03, -1.1D-03, -1.1D-03, r^2= 3.2D+00 922 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 923 ----- ------------ --------------- ----- ------------ --------------- 924 10 6.214813 1 C s 6 -1.705766 1 C s 925 21 -0.771698 2 H s 22 -0.772939 2 H s 926 27 -0.771666 3 H s 28 -0.772951 3 H s 927 33 -0.772020 4 H s 40 -0.774244 5 H s 928 34 -0.769764 4 H s 39 -0.772126 5 H s 929 930 Vector 18 Occ=0.000000D+00 E= 9.640557D-01 931 MO Center= 9.1D-05, -1.7D-05, -5.9D-06, r^2= 1.2D+00 932 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 933 ----- ------------ --------------- ----- ------------ --------------- 934 16 -0.475259 1 C dxz 15 0.471537 1 C dxy 935 29 0.248855 3 H px 23 -0.247613 2 H px 936 17 -0.237085 1 C dyy 19 0.236826 1 C dzz 937 36 -0.215506 4 H py 43 -0.215831 5 H pz 938 37 0.214579 4 H pz 42 0.214257 5 H py 939 940 Vector 19 Occ=0.000000D+00 E= 9.642301D-01 941 MO Center= -7.6D-06, 1.5D-04, 1.5D-04, r^2= 1.2D+00 942 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 943 ----- ------------ --------------- ----- ------------ --------------- 944 15 0.475717 1 C dxy 16 0.472481 1 C dxz 945 18 0.473184 1 C dyz 35 0.286884 4 H px 946 25 -0.266740 2 H pz 30 -0.267720 3 H py 947 42 0.215777 5 H py 43 0.214191 5 H pz 948 23 -0.144595 2 H px 29 -0.142561 3 H px 949 950 Vector 20 Occ=0.000000D+00 E= 1.454340D+00 951 MO Center= -3.0D-01, -1.1D-01, -1.1D-01, r^2= 1.6D+00 952 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 953 ----- ------------ --------------- ----- ------------ --------------- 954 30 -0.602782 3 H py 25 0.598779 2 H pz 955 37 -0.341972 4 H pz 36 0.338329 4 H py 956 23 0.184680 2 H px 29 -0.177160 3 H px 957 42 0.154741 5 H py 43 -0.142751 5 H pz 958 31 -0.094308 3 H pz 24 0.089327 2 H py 959 960 Vector 21 Occ=0.000000D+00 E= 1.454428D+00 961 MO Center= 1.8D-01, 1.9D-01, 1.8D-01, r^2= 1.6D+00 962 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 963 ----- ------------ --------------- ----- ------------ --------------- 964 35 0.606281 4 H px 43 -0.458333 5 H pz 965 42 -0.444485 5 H py 29 -0.300961 3 H px 966 23 -0.285274 2 H px 25 0.156388 2 H pz 967 36 0.151058 4 H py 31 0.148912 3 H pz 968 37 0.149038 4 H pz 24 0.146937 2 H py 969 970 Vector 22 Occ=0.000000D+00 E= 1.454608D+00 971 MO Center= 1.1D-01, -8.0D-02, -7.1D-02, r^2= 1.7D+00 972 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 973 ----- ------------ --------------- ----- ------------ --------------- 974 23 0.491601 2 H px 29 -0.485359 3 H px 975 42 0.424430 5 H py 43 -0.413687 5 H pz 976 36 -0.292675 4 H py 37 0.288980 4 H pz 977 24 -0.197516 2 H py 31 0.194177 3 H pz 978 25 -0.058403 2 H pz 30 0.055231 3 H py 979 980 Vector 23 Occ=0.000000D+00 E= 1.460306D+00 981 MO Center= 9.3D-03, -2.0D-03, -7.5D-03, r^2= 1.8D+00 982 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 983 ----- ------------ --------------- ----- ------------ --------------- 984 39 -0.963443 5 H s 18 0.927118 1 C dyz 985 27 0.913551 3 H s 21 0.837009 2 H s 986 33 -0.787814 4 H s 11 0.638094 1 C px 987 13 0.573114 1 C pz 14 0.536068 1 C dxx 988 12 0.528026 1 C py 16 -0.481452 1 C dxz 989 990 Vector 24 Occ=0.000000D+00 E= 1.460348D+00 991 MO Center= -2.5D-02, -3.1D-02, -2.6D-02, r^2= 1.8D+00 992 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 993 ----- ------------ --------------- ----- ------------ --------------- 994 21 1.267569 2 H s 27 -1.213423 3 H s 995 12 0.730870 1 C py 13 -0.694655 1 C pz 996 15 -0.614251 1 C dxy 17 -0.605665 1 C dyy 997 19 0.590411 1 C dzz 16 0.583144 1 C dxz 998 20 -0.273984 2 H s 26 0.262268 3 H s 999 1000 Vector 25 Occ=0.000000D+00 E= 1.460437D+00 1001 MO Center= 2.2D-02, 3.3D-02, 3.3D-02, r^2= 1.8D+00 1002 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1003 ----- ------------ --------------- ----- ------------ --------------- 1004 33 1.300167 4 H s 39 -1.177576 5 H s 1005 11 0.780060 1 C px 18 -0.759039 1 C dyz 1006 14 0.655932 1 C dxx 13 -0.453305 1 C pz 1007 12 -0.450995 1 C py 16 0.379446 1 C dxz 1008 15 0.376524 1 C dxy 17 -0.328295 1 C dyy 1009 1010 Vector 26 Occ=0.000000D+00 E= 1.888765D+00 1011 MO Center= -1.7D-02, -4.1D-03, -4.3D-03, r^2= 1.9D+00 1012 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1013 ----- ------------ --------------- ----- ------------ --------------- 1014 39 0.921001 5 H s 40 -0.841379 5 H s 1015 11 0.778626 1 C px 14 -0.678845 1 C dxx 1016 23 -0.595701 2 H px 29 -0.598043 3 H px 1017 35 -0.556216 4 H px 33 -0.544516 4 H s 1018 7 -0.523729 1 C px 34 0.497298 4 H s 1019 1020 Vector 27 Occ=0.000000D+00 E= 1.888890D+00 1021 MO Center= 9.5D-03, 9.4D-03, 9.2D-03, r^2= 1.9D+00 1022 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1023 ----- ------------ --------------- ----- ------------ --------------- 1024 21 0.781497 2 H s 27 -0.778803 3 H s 1025 22 -0.713547 2 H s 28 0.711027 3 H s 1026 12 -0.577184 1 C py 13 0.564380 1 C pz 1027 15 -0.503665 1 C dxy 19 0.501341 1 C dzz 1028 16 0.492049 1 C dxz 17 -0.493666 1 C dyy 1029 1030 Vector 28 Occ=0.000000D+00 E= 1.889108D+00 1031 MO Center= 7.3D-03, -5.5D-03, -5.2D-03, r^2= 1.9D+00 1032 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1033 ----- ------------ --------------- ----- ------------ --------------- 1034 18 0.959954 1 C dyz 33 -0.784862 4 H s 1035 34 0.716878 4 H s 13 -0.555269 1 C pz 1036 12 -0.545995 1 C py 27 0.524321 3 H s 1037 21 0.512752 2 H s 16 -0.482979 1 C dxz 1038 25 0.483590 2 H pz 28 -0.478887 3 H s 1039 1040 Vector 29 Occ=0.000000D+00 E= 2.143456D+00 1041 MO Center= 1.0D-04, 1.0D-04, 1.3D-04, r^2= 2.1D+00 1042 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1043 ----- ------------ --------------- ----- ------------ --------------- 1044 21 1.034401 2 H s 27 1.034351 3 H s 1045 33 1.034391 4 H s 39 1.037253 5 H s 1046 6 0.775383 1 C s 20 -0.678346 2 H s 1047 26 -0.678321 3 H s 32 -0.678581 4 H s 1048 38 -0.678790 5 H s 10 -0.661845 1 C s 1049 1050 Vector 30 Occ=0.000000D+00 E= 2.314032D+00 1051 MO Center= 3.0D-04, 1.6D-04, 1.7D-04, r^2= 1.4D+00 1052 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1053 ----- ------------ --------------- ----- ------------ --------------- 1054 15 1.245985 1 C dxy 16 1.240627 1 C dxz 1055 18 1.241105 1 C dyz 35 -0.542035 4 H px 1056 25 0.503888 2 H pz 30 0.505160 3 H py 1057 42 -0.407700 5 H py 43 -0.405706 5 H pz 1058 23 0.272830 2 H px 29 0.270134 3 H px 1059 1060 Vector 31 Occ=0.000000D+00 E= 2.314472D+00 1061 MO Center= 9.4D-05, -1.1D-04, -8.0D-05, r^2= 1.4D+00 1062 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1063 ----- ------------ --------------- ----- ------------ --------------- 1064 16 -1.245964 1 C dxz 15 1.239301 1 C dxy 1065 17 -0.622208 1 C dyy 19 0.621536 1 C dzz 1066 23 0.468344 2 H px 29 -0.469979 3 H px 1067 36 0.406783 4 H py 43 0.407537 5 H pz 1068 37 -0.405278 4 H pz 42 -0.405600 5 H py 1069 1070 Vector 32 Occ=0.000000D+00 E= 2.397123D+00 1071 MO Center= 2.7D-01, 3.0D-01, 3.0D-01, r^2= 1.8D+00 1072 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1073 ----- ------------ --------------- ----- ------------ --------------- 1074 33 2.150321 4 H s 39 -2.067202 5 H s 1075 7 1.235113 1 C px 41 1.119856 5 H px 1076 36 -0.824986 4 H py 37 -0.806924 4 H pz 1077 9 -0.703922 1 C pz 32 -0.684572 4 H s 1078 38 0.657779 5 H s 8 -0.605654 1 C py 1079 1080 Vector 33 Occ=0.000000D+00 E= 2.397182D+00 1081 MO Center= -2.9D-01, -2.9D-01, -2.9D-01, r^2= 1.8D+00 1082 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1083 ----- ------------ --------------- ----- ------------ --------------- 1084 21 2.111977 2 H s 27 -2.106338 3 H s 1085 8 1.121775 1 C py 9 -1.060350 1 C pz 1086 31 -1.055921 3 H pz 24 1.047561 2 H py 1087 20 -0.671856 2 H s 26 0.670095 3 H s 1088 23 0.474579 2 H px 12 0.455300 1 C py 1089 1090 Vector 34 Occ=0.000000D+00 E= 2.397816D+00 1091 MO Center= 2.3D-02, -1.1D-02, -1.2D-02, r^2= 2.1D+00 1092 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1093 ----- ------------ --------------- ----- ------------ --------------- 1094 39 -1.551609 5 H s 21 1.490681 2 H s 1095 27 1.493396 3 H s 33 -1.432969 4 H s 1096 7 0.927290 1 C px 8 0.870699 1 C py 1097 9 0.873781 1 C pz 41 0.841160 5 H px 1098 24 0.724008 2 H py 31 0.724907 3 H pz 1099 1100 Vector 35 Occ=0.000000D+00 E= 2.522357D+00 1101 MO Center= -7.1D-02, -7.1D-02, -7.0D-02, r^2= 1.3D+00 1102 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1103 ----- ------------ --------------- ----- ------------ --------------- 1104 17 0.683256 1 C dyy 15 0.678149 1 C dxy 1105 16 -0.680451 1 C dxz 19 -0.673779 1 C dzz 1106 4 -0.596838 1 C py 5 0.599474 1 C pz 1107 20 -0.558197 2 H s 26 0.555461 3 H s 1108 22 -0.533629 2 H s 28 0.530973 3 H s 1109 1110 Vector 36 Occ=0.000000D+00 E= 2.522422D+00 1111 MO Center= 5.7D-03, 9.3D-02, 9.4D-02, r^2= 1.2D+00 1112 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1113 ----- ------------ --------------- ----- ------------ --------------- 1114 18 1.087959 1 C dyz 32 -0.650754 4 H s 1115 34 -0.622356 4 H s 14 -0.575662 1 C dxx 1116 15 -0.547185 1 C dxy 16 -0.536913 1 C dxz 1117 3 -0.506649 1 C px 4 0.483930 1 C py 1118 5 0.474247 1 C pz 36 0.432320 4 H py 1119 1120 Vector 37 Occ=0.000000D+00 E= 2.522778D+00 1121 MO Center= 6.6D-02, -2.2D-02, -2.4D-02, r^2= 1.3D+00 1122 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1123 ----- ------------ --------------- ----- ------------ --------------- 1124 18 0.813793 1 C dyz 14 0.768267 1 C dxx 1125 3 0.678121 1 C px 41 0.563027 5 H px 1126 38 -0.546069 5 H s 40 -0.522108 5 H s 1127 11 0.440261 1 C px 16 -0.410498 1 C dxz 1128 15 -0.402858 1 C dxy 19 -0.388205 1 C dzz 1129 1130 Vector 38 Occ=0.000000D+00 E= 2.862577D+00 1131 MO Center= 1.1D-04, -1.7D-04, -1.7D-04, r^2= 2.0D+00 1132 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1133 ----- ------------ --------------- ----- ------------ --------------- 1134 10 3.720838 1 C s 21 -2.005437 2 H s 1135 27 -2.005448 3 H s 33 -2.004670 4 H s 1136 39 -2.006038 5 H s 6 1.734237 1 C s 1137 41 0.987502 5 H px 24 -0.898762 2 H py 1138 31 -0.898637 3 H pz 36 0.657349 4 H py 1139 1140 Vector 39 Occ=0.000000D+00 E= 3.217020D+00 1141 MO Center= -1.5D-04, 2.7D-06, -5.5D-06, r^2= 1.2D+00 1142 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1143 ----- ------------ --------------- ----- ------------ --------------- 1144 14 -1.922307 1 C dxx 17 -1.922934 1 C dyy 1145 19 -1.922984 1 C dzz 10 1.853547 1 C s 1146 6 1.081007 1 C s 41 -0.614188 5 H px 1147 21 0.608419 2 H s 27 0.608454 3 H s 1148 33 0.608455 4 H s 39 0.608162 5 H s 1149 1150 Vector 40 Occ=0.000000D+00 E= 3.785982D+00 1151 MO Center= -4.1D-02, 2.1D-02, 2.5D-02, r^2= 1.2D+00 1152 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1153 ----- ------------ --------------- ----- ------------ --------------- 1154 8 2.139445 1 C py 9 2.118960 1 C pz 1155 18 1.845144 1 C dyz 7 1.731209 1 C px 1156 33 -1.175482 4 H s 21 1.043711 2 H s 1157 27 1.029148 3 H s 15 -0.927190 1 C dxy 1158 16 -0.915791 1 C dxz 39 -0.898416 5 H s 1159 1160 Vector 41 Occ=0.000000D+00 E= 3.787286D+00 1161 MO Center= 7.9D-02, 5.3D-02, 1.7D-02, r^2= 1.2D+00 1162 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1163 ----- ------------ --------------- ----- ------------ --------------- 1164 7 2.452573 1 C px 8 -2.422841 1 C py 1165 39 -1.274810 5 H s 19 -1.150613 1 C dzz 1166 41 1.145566 5 H px 33 1.108243 4 H s 1167 14 1.062920 1 C dxx 15 1.044684 1 C dxy 1168 27 0.941485 3 H s 18 -0.852763 1 C dyz 1169 1170 Vector 42 Occ=0.000000D+00 E= 3.787295D+00 1171 MO Center= -3.8D-02, -7.4D-02, -4.2D-02, r^2= 1.2D+00 1172 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1173 ----- ------------ --------------- ----- ------------ --------------- 1174 9 2.718154 1 C pz 7 -1.751018 1 C px 1175 8 -1.275470 1 C py 21 -1.249960 2 H s 1176 17 1.241079 1 C dyy 16 -1.173981 1 C dxz 1177 27 1.144191 3 H s 24 -1.079938 2 H py 1178 5 -0.907535 1 C pz 39 0.909314 5 H s 1179 1180 Vector 43 Occ=0.000000D+00 E= 2.645527D+01 1181 MO Center= -1.8D-05, -8.3D-06, -1.2D-05, r^2= 1.5D-01 1182 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1183 ----- ------------ --------------- ----- ------------ --------------- 1184 2 2.569313 1 C s 1 -2.112251 1 C s 1185 6 -1.072226 1 C s 10 -0.832780 1 C s 1186 14 0.681914 1 C dxx 17 0.681957 1 C dyy 1187 19 0.681958 1 C dzz 22 0.122997 2 H s 1188 28 0.122998 3 H s 34 0.122978 4 H s 1189 1190 1191 center of mass 1192 -------------- 1193 x = -0.00001428 y = -0.00000556 z = -0.00000842 1194 1195 moments of inertia (a.u.) 1196 ------------------ 1197 11.418401800215 0.002326888034 0.002324645652 1198 0.002326888034 11.415077966295 0.002323959112 1199 0.002324645652 0.002323959112 11.414974103243 1200 1201 Multipole analysis of the density 1202 --------------------------------- 1203 1204 L x y z total alpha beta nuclear 1205 - - - - ----- ----- ---- ------- 1206 0 0 0 0 -0.000000 -5.000000 -5.000000 10.000000 1207 1208 1 1 0 0 0.001054 0.000527 0.000527 0.000000 1209 1 0 1 0 -0.001180 -0.000590 -0.000590 -0.000000 1210 1 0 0 1 -0.001176 -0.000588 -0.000588 -0.000000 1211 1212 2 2 0 0 -6.278361 -5.969942 -5.969942 5.661524 1213 2 1 1 0 -0.000923 0.000693 0.000693 -0.002309 1214 2 1 0 1 -0.000917 0.000695 0.000695 -0.002307 1215 2 0 2 0 -6.277831 -5.971327 -5.971327 5.664822 1216 2 0 1 1 -0.001486 0.000410 0.000410 -0.002306 1217 2 0 0 2 -6.277784 -5.971354 -5.971354 5.664925 1218 1219 1220 ----------------------------------------- 1221 Chemical Shielding Tensors (GIAO, in ppm) 1222 ----------------------------------------- 1223 1224 0 giaofock schwarz done = 100.00% 1225 0 giaofock schwarz done = 100.00% 1226 NWChem CPHF Module 1227 ------------------ 1228 1229 1230 1231 solvent parameters 1232 solvname_short: h2o 1233 solvname_long: water 1234 dielec: 3.9000 1235 dielecinf: 1.7769 1236 1237 --------------- 1238 -cosmo- solvent 1239 --------------- 1240 Cosmo: York-Karplus, doi: 10.1021/jp992097l 1241 dielectric constant -eps- = 3.90 1242 screen = (eps-1)/(eps ) = 0.74359 1243 surface charge correction = lagrangian 1244 -lineq- algorithm = 0 1245 -bem- low level = 2 1246 -bem- from -octahedral- 1247 gaussian surface charge width = 0.98000 1248 degree of switching = 1.00000 1249 switching function tolerance = 0.00010 1250 atomic radii = 1251 -------------- 1252 1 6.000 2.000 1253 2 1.000 1.300 1254 3 1.000 1.300 1255 4 1.000 1.300 1256 5 1.000 1.300 1257 1258 solvent accessible surface 1259 -------------------------- 1260 1261 ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- 1262 1 -0.00003846 -0.00001498 -0.00002268 2.000 1263 2 -0.68776426 -1.87691329 0.50238168 1.300 1264 3 -0.68652303 0.50527673 -1.87659444 1.300 1265 4 -0.68615647 1.37357572 1.37511096 1.300 1266 5 2.06067451 -0.00184927 -0.00076211 1.300 1267 number of segments per atom = 32 1268 number of points per atom = 32 1269 atom ( nspa, nppa ) 1270 ---------------------- 1271 1 ( 25, 0 ) 0 1272 2 ( 14, 0 ) 0 1273 3 ( 14, 0 ) 0 1274 4 ( 15, 0 ) 0 1275 5 ( 16, 0 ) 0 1276 number of -cosmo- surface points = 84 1277 molecular surface = 53.540 angstrom**2 1278 molecular volume = 29.754 angstrom**3 1279 G(cav/disp) = 1.128 kcal/mol 1280 ...... end of -cosmo- initialization ...... 1281 1282 1283 scftype = RHF 1284 nclosed = 5 1285 nopen = 0 1286 variables = 190 1287 # of vectors = 3 1288 tolerance = 0.10D-03 1289 level shift = 0.00D+00 1290 max iterations = 50 1291 max subspace = 30 1292 1293 SCF residual: 1.8415382764380905E-006 1294 1295 1296Iterative solution of linear equations 1297 No. of variables 190 1298 No. of equations 3 1299 Maximum subspace 30 1300 Iterations 50 1301 Convergence 1.0D-04 1302 Start time 11.0 1303 1304 1305 iter nsub residual time 1306 ---- ------ -------- --------- 1307 1 3 1.05D-01 12.1 1308 2 6 2.56D-03 13.1 1309 3 9 3.25D-05 14.2 1310 1311 Wrote CPHF data to ./ch4-scf-dft-prop.shieldcphf 1312 1313 Calc. par tensor-> nonrel 1314 Atom: 1 C 1315 Diamagnetic 1316 248.6453 -0.0088 -0.0088 1317 -0.0088 248.6602 0.0122 1318 -0.0088 0.0122 248.6602 1319 1320 Paramagnetic 1321 -57.2077 0.0069 0.0074 1322 0.0069 -57.1741 0.0257 1323 0.0074 0.0257 -57.1738 1324 1325 Total Shielding Tensor 1326 191.4376 -0.0020 -0.0014 1327 -0.0020 191.4861 0.0379 1328 -0.0014 0.0379 191.4864 1329 1330 isotropic = 191.4700 1331 anisotropy = 0.0813 1332 1333 Principal Components and Axis System 1334 1 2 3 1335 191.5242 191.4483 191.4375 1336 1337 1 -0.0276 -0.0346 0.9990 1338 2 0.7055 0.7073 0.0440 1339 3 0.7082 -0.7060 -0.0049 1340 1341 1342 1343 Atom: 2 H 1344 Diamagnetic 1345 27.3446 3.8356 -1.0276 1346 3.8356 36.4107 -2.8000 1347 -1.0276 -2.8000 26.6894 1348 1349 Paramagnetic 1350 2.4079 -1.1227 0.3018 1351 -1.1227 -0.2386 0.8195 1352 0.3018 0.8195 2.5986 1353 1354 Total Shielding Tensor 1355 29.7525 2.7128 -0.7257 1356 2.7128 36.1721 -1.9805 1357 -0.7257 -1.9805 29.2880 1358 1359 isotropic = 31.7375 1360 anisotropy = 8.9350 1361 1362 Principal Components and Axis System 1363 1 2 3 1364 37.6942 28.7601 28.7582 1365 1366 1 0.3334 0.7719 0.5414 1367 2 0.9108 -0.4119 0.0264 1368 3 -0.2434 -0.4843 0.8404 1369 1370 1371 1372 Atom: 3 H 1373 Diamagnetic 1374 27.3395 -1.0316 3.8280 1375 -1.0316 26.6981 -2.8157 1376 3.8280 -2.8157 36.4072 1377 1378 Paramagnetic 1379 2.4095 0.3030 -1.1205 1380 0.3030 2.5960 0.8242 1381 -1.1205 0.8242 -0.2376 1382 1383 Total Shielding Tensor 1384 29.7490 -0.7286 2.7075 1385 -0.7286 29.2941 -1.9916 1386 2.7075 -1.9916 36.1696 1387 1388 isotropic = 31.7376 1389 anisotropy = 8.9351 1390 1391 Principal Components and Axis System 1392 1 2 3 1393 37.6943 28.7601 28.7582 1394 1395 1 0.3328 0.7766 0.5349 1396 2 -0.2448 -0.4766 0.8443 1397 3 0.9107 -0.4119 0.0315 1398 1399 1400 1401 Atom: 4 H 1402 Diamagnetic 1403 27.3474 -2.8003 -2.8034 1404 -2.8003 31.5579 5.6128 1405 -2.8034 5.6128 31.5704 1406 1407 Paramagnetic 1408 2.4120 0.8200 0.8209 1409 0.8200 1.1812 -1.6424 1410 0.8209 -1.6424 1.1776 1411 1412 Total Shielding Tensor 1413 29.7594 -1.9802 -1.9825 1414 -1.9802 32.7391 3.9704 1415 -1.9825 3.9704 32.7480 1416 1417 isotropic = 31.7488 1418 anisotropy = 8.9304 1419 1420 Principal Components and Axis System 1421 1 2 3 1422 37.7025 28.7731 28.7709 1423 1424 1 -0.3327 0.0052 0.9430 1425 2 0.6665 0.7088 0.2312 1426 3 0.6672 -0.7054 0.2393 1427 1428 1429 1430 Atom: 5 H 1431 Diamagnetic 1432 38.5710 -0.0134 -0.0067 1433 -0.0134 25.9448 0.0016 1434 -0.0067 0.0016 25.9448 1435 1436 Paramagnetic 1437 -0.8718 0.0040 0.0021 1438 0.0040 2.8177 -0.0025 1439 0.0021 -0.0025 2.8177 1440 1441 Total Shielding Tensor 1442 37.6992 -0.0094 -0.0046 1443 -0.0094 28.7625 -0.0009 1444 -0.0046 -0.0009 28.7625 1445 1446 isotropic = 31.7414 1447 anisotropy = 8.9367 1448 1449 Principal Components and Axis System 1450 1 2 3 1451 37.6992 28.7634 28.7617 1452 1453 1 1.0000 -0.0004 0.0011 1454 2 -0.0010 -0.7048 0.7094 1455 3 -0.0005 0.7094 0.7048 1456 1457 1458 1459 1460 Task times cpu: 13.3s wall: 13.4s 1461 1462 1463 NWChem Input Module 1464 ------------------- 1465 1466 1467 Summary of allocated global arrays 1468----------------------------------- 1469 No active global arrays 1470 1471 1472 1473 GA Statistics for process 0 1474 ------------------------------ 1475 1476 create destroy get put acc scatter gather read&inc 1477calls: 738 738 6.88e+05 6615 2.86e+05 235 0 2961 1478number of processes/call -4.84e+12 -1.13e+14 2.35e+13 0.00e+00 0.00e+00 1479bytes total: 8.48e+07 8.79e+06 7.03e+07 1.48e+04 0.00e+00 2.37e+04 1480bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1481Max memory consumed for GA by this process: 798768 bytes 1482 1483MA_summarize_allocated_blocks: starting scan ... 1484heap block 'gridpts', handle 114, address 0xea40fa8: 1485 type of elements: double precision 1486 number of elements: 6291456 1487 address of client space: 0xea41000 1488 index for client space: 7929631 1489 total number of bytes: 50331744 1490MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks 1491MA usage statistics: 1492 1493 allocation statistics: 1494 heap stack 1495 ---- ----- 1496 current number of blocks 1 0 1497 maximum number of blocks 30 53 1498 current total bytes 50331744 0 1499 maximum total bytes 56941568 22511864 1500 maximum total K-bytes 56942 22512 1501 maximum total M-bytes 57 23 1502 1503 1504 CITATION 1505 -------- 1506 Please cite the following reference when publishing 1507 results obtained with NWChem: 1508 1509 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 1510 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 1511 E. Apra, T.L. Windus, W.A. de Jong 1512 "NWChem: a comprehensive and scalable open-source 1513 solution for large scale molecular simulations" 1514 Comput. Phys. Commun. 181, 1477 (2010) 1515 doi:10.1016/j.cpc.2010.04.018 1516 1517 AUTHORS 1518 ------- 1519 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 1520 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 1521 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 1522 S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, 1523 Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, 1524 D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, 1525 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 1526 P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, 1527 M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, 1528 M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 1529 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 1530 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, 1531 J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, 1532 P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, 1533 D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, 1534 J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, 1535 T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, 1536 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. 1537 1538 Total times cpu: 14.3s wall: 14.3s 1539