1 argument 1 = br2_dk.nw 2 3 4 5============================== echo of input deck ============================== 6echo 7start br2 8 9geometry 10 br 0 0 1.5 11 br 0 0 -1.5 12end 13 14basis spherical 15 br S; 574300. 1.0 16 br S; 89070. 1.0 17 br S; 20210. 1.0 18 br S; 5736. 1.0 19 br S; 1899. 1.0 20 br S; 698.7 1.0 21 br S; 277.8 1.0 22 br S; 115.2 1.0 23 br S; 35.97 1.0 24 br S; 15.5 1.0 25 br S; 4.771 1.0 26 br S; 2.077 1.0 27 br S; 0.4211 1.0 28 br S; 0.161 1.0 29 br S; 0.04 1.0 30 br S; 0.02 1.0 31 br P; 4406. 1.0 32 br P; 1042. 1.0 33 br P; 332.1 1.0 34 br P; 121.9 1.0 35 br P; 49.24 1.0 36 br P; 21.16 1.0 37 br P; 8.836 1.0 38 br P; 3.829 1.0 39 br P; 1.643 1.0 40 br P; 0.465 1.0 41 br P; 0.1427 1.0 42 br P; 0.04 1.0 43 br D; 108.4 1.0 44 br D; 30.71 1.0 45 br D; 10.66 1.0 46 br D; 3.851 1.0 47 br D; 1.317 1.0 48 br D; 0.33 1.0 49 br D; 0.13 1.0 50 br F; 0.555 1.0 51end 52 53relativistic 54 douglas-kroll dkh 55 clight 137.0360000d0 56end 57 58scf 59 thresh 1.0d-8 60end 61 62set tng:fivept t 63 64task scf 65 66task scf gradient 67 68task scf gradient numerical 69 70relativistic 71 douglas-kroll dk3full 72end 73 74task scf 75================================================================================ 76 77 78 79 80 81 82 Northwest Computational Chemistry Package (NWChem) 6.0 83 ------------------------------------------------------ 84 85 86 Environmental Molecular Sciences Laboratory 87 Pacific Northwest National Laboratory 88 Richland, WA 99352 89 90 Copyright (c) 1994-2010 91 Pacific Northwest National Laboratory 92 Battelle Memorial Institute 93 94 NWChem is an open-source computational chemistry package 95 distributed under the terms of the 96 Educational Community License (ECL) 2.0 97 A copy of the license is included with this distribution 98 in the LICENSE.TXT file 99 100 ACKNOWLEDGMENT 101 -------------- 102 103 This software and its documentation were developed at the 104 EMSL at Pacific Northwest National Laboratory, a multiprogram 105 national laboratory, operated for the U.S. Department of Energy 106 by Battelle under Contract Number DE-AC05-76RL01830. Support 107 for this work was provided by the Department of Energy Office 108 of Biological and Environmental Research, Office of Basic 109 Energy Sciences, and the Office of Advanced Scientific Computing. 110 111 112 Job information 113 --------------- 114 115 hostname = arcen 116 program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem 117 date = Mon Oct 25 15:36:39 2010 118 119 compiled = Mon_Oct_25_14:31:37_2010 120 source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev 121 nwchem branch = Development 122 input = br2_dk.nw 123 prefix = br2. 124 data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.db 125 status = startup 126 nproc = 4 127 time left = -1s 128 129 130 131 Memory information 132 ------------------ 133 134 heap = 16384001 doubles = 125.0 Mbytes 135 stack = 16384001 doubles = 125.0 Mbytes 136 global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) 137 total = 65536002 doubles = 500.0 Mbytes 138 verify = yes 139 hardfail = no 140 141 142 Directory information 143 --------------------- 144 145 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir 146 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir 147 148 149 150 151 NWChem Input Module 152 ------------------- 153 154 155 156 Scaling coordinates for geometry "geometry" by 1.889725989 157 (inverse scale = 0.529177249) 158 159 ORDER OF PRIMARY AXIS IS BEING SET TO 4 160 D4H symmetry detected 161 162 ------ 163 auto-z 164 ------ 165 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 166 167 168 Geometry "geometry" -> "" 169 ------------------------- 170 171 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 172 173 No. Tag Charge X Y Z 174 ---- ---------------- ---------- -------------- -------------- -------------- 175 1 br 35.0000 0.00000000 0.00000000 1.50000000 176 2 br 35.0000 0.00000000 0.00000000 -1.50000000 177 178 Atomic Mass 179 ----------- 180 181 br 78.918300 182 183 184 Effective nuclear repulsion energy (a.u.) 216.0807100082 185 186 Nuclear Dipole moment (a.u.) 187 ---------------------------- 188 X Y Z 189 ---------------- ---------------- ---------------- 190 0.0000000000 0.0000000000 0.0000000000 191 192 Symmetry information 193 -------------------- 194 195 Group name D4h 196 Group number 28 197 Group order 16 198 No. of unique centers 1 199 200 Symmetry unique atoms 201 202 1 203 204 205 206 Z-matrix (autoz) 207 -------- 208 209 Units are Angstrom for bonds and degrees for angles 210 211 Type Name I J K L M Value 212 ----------- -------- ----- ----- ----- ----- ----- ---------- 213 1 Stretch 1 2 3.00000 214 215 216 XYZ format geometry 217 ------------------- 218 2 219 geometry 220 br 0.00000000 0.00000000 1.50000000 221 br 0.00000000 0.00000000 -1.50000000 222 223 library name resolved from: .nwchemrc 224 library file name is: </home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/basis/libraries/> 225 226 Basis "ao basis" -> "" (spherical) 227 ----- 228 br (Bromine) 229 ------------ 230 Exponent Coefficients 231 -------------- --------------------------------------------------------- 232 1 S 5.74300000E+05 1.000000 233 234 2 S 8.90700000E+04 1.000000 235 236 3 S 2.02100000E+04 1.000000 237 238 4 S 5.73600000E+03 1.000000 239 240 5 S 1.89900000E+03 1.000000 241 242 6 S 6.98700000E+02 1.000000 243 244 7 S 2.77800000E+02 1.000000 245 246 8 S 1.15200000E+02 1.000000 247 248 9 S 3.59700000E+01 1.000000 249 250 10 S 1.55000000E+01 1.000000 251 252 11 S 4.77100000E+00 1.000000 253 254 12 S 2.07700000E+00 1.000000 255 256 13 S 4.21100000E-01 1.000000 257 258 14 S 1.61000000E-01 1.000000 259 260 15 S 4.00000000E-02 1.000000 261 262 16 S 2.00000000E-02 1.000000 263 264 17 P 4.40600000E+03 1.000000 265 266 18 P 1.04200000E+03 1.000000 267 268 19 P 3.32100000E+02 1.000000 269 270 20 P 1.21900000E+02 1.000000 271 272 21 P 4.92400000E+01 1.000000 273 274 22 P 2.11600000E+01 1.000000 275 276 23 P 8.83600000E+00 1.000000 277 278 24 P 3.82900000E+00 1.000000 279 280 25 P 1.64300000E+00 1.000000 281 282 26 P 4.65000000E-01 1.000000 283 284 27 P 1.42700000E-01 1.000000 285 286 28 P 4.00000000E-02 1.000000 287 288 29 D 1.08400000E+02 1.000000 289 290 30 D 3.07100000E+01 1.000000 291 292 31 D 1.06600000E+01 1.000000 293 294 32 D 3.85100000E+00 1.000000 295 296 33 D 1.31700000E+00 1.000000 297 298 34 D 3.30000000E-01 1.000000 299 300 35 D 1.30000000E-01 1.000000 301 302 36 F 5.55000000E-01 1.000000 303 304 305 306 Summary of "ao basis" -> "" (spherical) 307 ------------------------------------------------------------------------------ 308 Tag Description Shells Functions and Types 309 ---------------- ------------------------------ ------ --------------------- 310 br user specified 36 94 16s12p7d1f 311 312 313 314Douglas-Kroll integrals are switched on ! 315 316Integrals for the no-pair equation with external-field projection operators 317will be computed (Douglas-Kroll-Hess). 318 319 320The speed of light used in the relativistic calculations is 137.0360000000au. 321 322 NWChem SCF Module 323 ----------------- 324 325 326 327 ao basis = "ao basis" 328 functions = 188 329 atoms = 2 330 closed shells = 35 331 open shells = 0 332 charge = 0.00 333 wavefunction = RHF 334 input vectors = atomic 335 output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 336 use symmetry = T 337 symmetry adapt = T 338 339 340 Summary of "ao basis" -> "ao basis" (spherical) 341 ------------------------------------------------------------------------------ 342 Tag Description Shells Functions and Types 343 ---------------- ------------------------------ ------ --------------------- 344 br user specified 36 94 16s12p7d1f 345 346 347 Symmetry analysis of basis 348 -------------------------- 349 350 a1g 36 351 a1u 0 352 a2g 0 353 a2u 36 354 b1g 8 355 b1u 8 356 b2g 8 357 b2u 8 358 eg 42 359 eu 42 360 361 362 Forming initial guess at 0.7s 363 364 365 Superposition of Atomic Density Guess 366 ------------------------------------- 367 368 Sum of atomic energies: -5144.74924043 369 370 Non-variational initial energy 371 ------------------------------ 372 373 Total energy = -5191.125080 374 1-e energy = -7642.114664 375 2-e energy = 2234.908874 376 HOMO = -0.382106 377 LUMO = -0.307499 378 379 380 Symmetry analysis of molecular orbitals - initial 381 ------------------------------------------------- 382 383 384 !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated 385 386 Symmetry fudging 387 388 !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated 389 390 Numbering of irreducible representations: 391 392 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 393 6 b1u 7 b2g 8 b2u 9 eg 10 eu 394 395 Orbital symmetries: 396 397 1 a2u 2 a1g 3 a2u 4 a1g 5 a1g 398 6 a2u 7 eg 8 eg 9 eu 10 eu 399 11 a1g 12 a2u 13 a2u 14 a1g 15 eu 400 16 eu 17 eg 18 eg 19 a1g 20 eu 401 21 eu 22 eg 23 eg 24 b1g 25 b2g 402 26 b1u 27 b2u 28 a2u 29 a1g 30 a2u 403 31 a1g 32 eu 33 eu 34 eg 35 eg 404 36 a2u 37 a1g 38 a2u 39 eu 40 eu 405 41 eg 42 eg 43 a1g 44 a2u 45 a1g 406 407 408 Starting SCF solution at 2.3s 409 410 411 412 ---------------------------------------------- 413 Quadratically convergent ROHF 414 415 Convergence threshold : 1.000E-08 416 Maximum no. of iterations : 30 417 Final Fock-matrix accuracy: 1.000E-10 418 ---------------------------------------------- 419 420 421 Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.aoints.0 422 Record size in doubles = 65536 No. of integs per rec = 43688 423 Max. records in memory = 100 Max. records in file = 20851 424 No. of bits per label = 8 No. of bits per value = 64 425 426 427 #quartets = 1.249D+06 #integrals = 8.507D+06 #direct = 0.0% #cached =100.0% 428 429 430File balance: exchanges= 4 moved= 1 time= 0.0 431 432 433 iter energy gnorm gmax time 434 ----- ------------------- --------- --------- -------- 435 1 -5208.3218826665 4.03D+00 8.31D-01 4.7 436 2 -5208.3509751623 6.65D-01 1.86D-01 6.1 437 3 -5208.3548664393 3.86D-01 7.83D-02 6.8 438 4 -5208.3553810736 1.04D-02 5.45D-03 7.9 439 5 -5208.3553958817 3.17D-05 1.17D-05 9.4 440 6 -5208.3553958819 5.29D-07 2.53D-07 11.3 441 7 -5208.3553958819 1.12D-10 2.10D-11 12.0 442 443 444 Final RHF results 445 ------------------ 446 447 Total SCF energy = -5208.355395881870 448 One-electron energy = -7675.252505184758 449 Two-electron energy = 2250.816399294677 450 Nuclear repulsion energy = 216.080710008210 451 452 Time for solution = 9.9s 453 454 455 456 Symmetry analysis of molecular orbitals - final 457 ----------------------------------------------- 458 459 Numbering of irreducible representations: 460 461 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 462 6 b1u 7 b2g 8 b2u 9 eg 10 eu 463 464 Orbital symmetries: 465 466 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 467 6 a1g 7 eg 8 eg 9 eu 10 eu 468 11 a1g 12 a2u 13 a1g 14 a2u 15 eu 469 16 eu 17 eg 18 eg 19 a1g 20 a2u 470 21 eu 22 eu 23 eg 24 eg 25 b2u 471 26 b1u 27 b1g 28 b2g 29 a1g 30 a2u 472 31 eu 32 eu 33 a1g 34 eg 35 eg 473 36 a2u 37 a1g 38 a2u 39 eu 40 eu 474 41 a1g 42 eg 43 eg 44 a2u 45 a1g 475 476 Final eigenvalues 477 ----------------- 478 479 1 480 1 -498.1701 481 2 -498.1701 482 3 -67.1233 483 4 -67.1233 484 5 -59.0331 485 6 -59.0331 486 7 -59.0305 487 8 -59.0305 488 9 -59.0305 489 10 -59.0305 490 11 -10.2235 491 12 -10.2235 492 13 -7.5845 493 14 -7.5845 494 15 -7.5733 495 16 -7.5733 496 17 -7.5733 497 18 -7.5733 498 19 -3.1887 499 20 -3.1884 500 21 -3.1835 501 22 -3.1835 502 23 -3.1834 503 24 -3.1834 504 25 -3.1685 505 26 -3.1685 506 27 -3.1685 507 28 -3.1685 508 29 -1.0569 509 30 -1.0193 510 31 -0.4692 511 32 -0.4692 512 33 -0.4431 513 34 -0.4414 514 35 -0.4414 515 36 -0.1256 516 37 0.0314 517 38 0.0431 518 39 0.1174 519 40 0.1174 520 41 0.1340 521 42 0.1388 522 43 0.1388 523 44 0.1607 524 45 0.1707 525 526 ROHF Final Molecular Orbital Analysis 527 ------------------------------------- 528 529 Vector 26 Occ=2.000000D+00 E=-3.168533D+00 Symmetry=b1u 530 MO Center= 4.0D-14, 3.0D-13, 2.2D-16, r^2= 2.4D+00 531 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 532 ----- ------------ --------------- ----- ------------ --------------- 533 68 0.348226 1 Br d -2 162 -0.348226 2 Br d -2 534 63 0.258576 1 Br d -2 157 -0.258576 2 Br d -2 535 73 0.187006 1 Br d -2 167 -0.187006 2 Br d -2 536 537 Vector 27 Occ=2.000000D+00 E=-3.168530D+00 Symmetry=b1g 538 MO Center= 3.0D-13, -2.8D-13, -2.2D-16, r^2= 2.4D+00 539 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 540 ----- ------------ --------------- ----- ------------ --------------- 541 166 0.348223 2 Br d 2 72 0.348223 1 Br d 2 542 161 0.258578 2 Br d 2 67 0.258578 1 Br d 2 543 171 0.187016 2 Br d 2 77 0.187016 1 Br d 2 544 545 Vector 28 Occ=2.000000D+00 E=-3.168530D+00 Symmetry=b2g 546 MO Center= -4.6D-14, 5.6D-14, 0.0D+00, r^2= 2.4D+00 547 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 548 ----- ------------ --------------- ----- ------------ --------------- 549 68 0.348223 1 Br d -2 162 0.348223 2 Br d -2 550 157 0.258578 2 Br d -2 63 0.258578 1 Br d -2 551 73 0.187016 1 Br d -2 167 0.187016 2 Br d -2 552 553 Vector 29 Occ=2.000000D+00 E=-1.056908D+00 Symmetry=a1g 554 MO Center= 5.0D-15, -3.0D-15, 1.4D-14, r^2= 3.0D+00 555 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 556 ----- ------------ --------------- ----- ------------ --------------- 557 13 0.507424 1 Br s 107 0.507424 2 Br s 558 12 -0.341175 1 Br s 106 -0.341175 2 Br s 559 108 0.336572 2 Br s 14 0.336572 1 Br s 560 105 -0.182697 2 Br s 11 -0.182697 1 Br s 561 562 Vector 30 Occ=2.000000D+00 E=-1.019277D+00 Symmetry=a2u 563 MO Center= 1.2D-14, 9.2D-15, 1.5D-14, r^2= 3.4D+00 564 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 565 ----- ------------ --------------- ----- ------------ --------------- 566 13 0.532682 1 Br s 107 -0.532682 2 Br s 567 12 -0.352385 1 Br s 106 0.352385 2 Br s 568 108 -0.337722 2 Br s 14 0.337722 1 Br s 569 11 -0.188190 1 Br s 105 0.188190 2 Br s 570 571 Vector 31 Occ=2.000000D+00 E=-4.691881D-01 Symmetry=eu 572 MO Center= 1.8D-14, -2.7D-15, -1.2D-15, r^2= 3.6D+00 573 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 574 ----- ------------ --------------- ----- ------------ --------------- 575 44 0.395804 1 Br px 138 0.395804 2 Br px 576 47 0.340142 1 Br px 141 0.340142 2 Br px 577 578 Vector 32 Occ=2.000000D+00 E=-4.691881D-01 Symmetry=eu 579 MO Center= 6.7D-13, -2.6D-12, -2.5D-11, r^2= 3.6D+00 580 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 581 ----- ------------ --------------- ----- ------------ --------------- 582 139 0.395804 2 Br py 45 0.395804 1 Br py 583 142 0.340142 2 Br py 48 0.340142 1 Br py 584 585 Vector 33 Occ=2.000000D+00 E=-4.430521D-01 Symmetry=a1g 586 MO Center= -9.1D-15, 1.2D-14, -1.3D-14, r^2= 3.4D+00 587 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 588 ----- ------------ --------------- ----- ------------ --------------- 589 140 0.364155 2 Br pz 46 -0.364155 1 Br pz 590 143 0.350652 2 Br pz 49 -0.350652 1 Br pz 591 592 Vector 34 Occ=2.000000D+00 E=-4.414310D-01 Symmetry=eg 593 MO Center= 2.2D-14, 1.6D-14, 3.0D-13, r^2= 3.8D+00 594 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 595 ----- ------------ --------------- ----- ------------ --------------- 596 44 0.424417 1 Br px 138 -0.424417 2 Br px 597 47 0.367549 1 Br px 141 -0.367549 2 Br px 598 38 -0.159279 1 Br px 132 0.159279 2 Br px 599 600 Vector 35 Occ=2.000000D+00 E=-4.414310D-01 Symmetry=eg 601 MO Center= -2.1D-15, 4.6D-15, 2.5D-11, r^2= 3.8D+00 602 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 603 ----- ------------ --------------- ----- ------------ --------------- 604 45 0.424417 1 Br py 139 -0.424417 2 Br py 605 48 0.367549 1 Br py 142 -0.367549 2 Br py 606 39 -0.159279 1 Br py 133 0.159279 2 Br py 607 608 Vector 36 Occ=0.000000D+00 E=-1.255973D-01 Symmetry=a2u 609 MO Center= 6.8D-14, 3.9D-13, 2.6D-12, r^2= 4.6D+00 610 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 611 ----- ------------ --------------- ----- ------------ --------------- 612 49 0.429826 1 Br pz 143 0.429826 2 Br pz 613 140 0.405790 2 Br pz 46 0.405790 1 Br pz 614 146 0.164236 2 Br pz 52 0.164236 1 Br pz 615 134 -0.156286 2 Br pz 40 -0.156286 1 Br pz 616 617 Vector 37 Occ=0.000000D+00 E= 3.135822D-02 Symmetry=a1g 618 MO Center= -3.8D-13, 1.8D-14, -2.2D-12, r^2= 2.2D+01 619 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 620 ----- ------------ --------------- ----- ------------ --------------- 621 110 1.207210 2 Br s 16 1.207210 1 Br s 622 109 -0.868195 2 Br s 15 -0.868195 1 Br s 623 624 Vector 38 Occ=0.000000D+00 E= 4.312505D-02 Symmetry=a2u 625 MO Center= 8.4D-15, 7.3D-15, 2.2D-12, r^2= 2.9D+01 626 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 627 ----- ------------ --------------- ----- ------------ --------------- 628 16 2.753997 1 Br s 110 -2.753997 2 Br s 629 15 -1.065965 1 Br s 109 1.065965 2 Br s 630 146 -0.264030 2 Br pz 52 -0.264030 1 Br pz 631 632 Vector 39 Occ=0.000000D+00 E= 1.174151D-01 Symmetry=eu 633 MO Center= -7.5D-14, 1.0D-12, -2.3D-15, r^2= 1.3D+01 634 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 635 ----- ------------ --------------- ----- ------------ --------------- 636 145 0.722853 2 Br py 51 0.722853 1 Br py 637 142 -0.392545 2 Br py 48 -0.392545 1 Br py 638 639 Vector 40 Occ=0.000000D+00 E= 1.174151D-01 Symmetry=eu 640 MO Center= -1.0D-12, -7.8D-14, -1.1D-12, r^2= 1.3D+01 641 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 642 ----- ------------ --------------- ----- ------------ --------------- 643 144 0.722853 2 Br px 50 0.722853 1 Br px 644 141 -0.392545 2 Br px 47 -0.392545 1 Br px 645 646 Vector 41 Occ=0.000000D+00 E= 1.339705D-01 Symmetry=a1g 647 MO Center= 4.8D-13, 4.7D-14, -8.3D-13, r^2= 1.6D+01 648 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 649 ----- ------------ --------------- ----- ------------ --------------- 650 15 1.168854 1 Br s 109 1.168854 2 Br s 651 146 -0.972523 2 Br pz 52 0.972523 1 Br pz 652 110 -0.709949 2 Br s 16 -0.709949 1 Br s 653 49 -0.383334 1 Br pz 143 0.383334 2 Br pz 654 108 -0.163614 2 Br s 14 -0.163614 1 Br s 655 656 Vector 42 Occ=0.000000D+00 E= 1.387597D-01 Symmetry=eg 657 MO Center= 5.4D-14, -5.9D-15, 6.8D-13, r^2= 1.6D+01 658 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 659 ----- ------------ --------------- ----- ------------ --------------- 660 50 1.250752 1 Br px 144 -1.250752 2 Br px 661 47 -0.386296 1 Br px 141 0.386296 2 Br px 662 663 Vector 43 Occ=0.000000D+00 E= 1.387597D-01 Symmetry=eg 664 MO Center= 5.1D-16, -1.6D-13, 4.1D-13, r^2= 1.6D+01 665 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 666 ----- ------------ --------------- ----- ------------ --------------- 667 51 1.250752 1 Br py 145 -1.250752 2 Br py 668 48 -0.386296 1 Br py 142 0.386296 2 Br py 669 670 Vector 44 Occ=0.000000D+00 E= 1.607108D-01 Symmetry=a2u 671 MO Center= 5.1D-15, 4.4D-15, 0.0D+00, r^2= 2.2D+01 672 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 673 ----- ------------ --------------- ----- ------------ --------------- 674 146 3.448811 2 Br pz 52 3.448811 1 Br pz 675 16 -2.830314 1 Br s 110 2.830314 2 Br s 676 109 2.133205 2 Br s 15 -2.133205 1 Br s 677 143 -0.296153 2 Br pz 49 -0.296153 1 Br pz 678 179 0.216014 2 Br d 0 85 -0.216014 1 Br d 0 679 680 Vector 45 Occ=0.000000D+00 E= 1.706940D-01 Symmetry=a1g 681 MO Center= 3.9D-13, 1.4D-12, 9.9D-14, r^2= 1.4D+01 682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 683 ----- ------------ --------------- ----- ------------ --------------- 684 109 2.130452 2 Br s 15 2.130452 1 Br s 685 16 -1.291549 1 Br s 110 -1.291549 2 Br s 686 14 -0.921208 1 Br s 108 -0.921208 2 Br s 687 49 0.179344 1 Br pz 143 -0.179344 2 Br pz 688 146 0.163908 2 Br pz 52 -0.163908 1 Br pz 689 690 Vector 46 Occ=0.000000D+00 E= 1.952060D-01 Symmetry=a2u 691 MO Center= 2.0D-14, 1.7D-14, 2.2D-14, r^2= 1.5D+01 692 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 693 ----- ------------ --------------- ----- ------------ --------------- 694 15 4.310843 1 Br s 109 -4.310843 2 Br s 695 110 1.624782 2 Br s 16 -1.624782 1 Br s 696 146 -1.239101 2 Br pz 52 -1.239101 1 Br pz 697 14 -0.968485 1 Br s 108 0.968485 2 Br s 698 49 -0.254262 1 Br pz 143 -0.254262 2 Br pz 699 700 Vector 47 Occ=0.000000D+00 E= 2.759980D-01 Symmetry=eu 701 MO Center= 1.0D-12, 1.9D-13, -2.3D-13, r^2= 5.4D+00 702 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 703 ----- ------------ --------------- ----- ------------ --------------- 704 180 0.560617 2 Br d 1 86 -0.560617 1 Br d 1 705 706 Vector 48 Occ=0.000000D+00 E= 2.759980D-01 Symmetry=eu 707 MO Center= 3.5D-13, -1.1D-12, 1.7D-12, r^2= 5.4D+00 708 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 709 ----- ------------ --------------- ----- ------------ --------------- 710 84 0.560617 1 Br d -1 178 -0.560617 2 Br d -1 711 712 Vector 49 Occ=0.000000D+00 E= 2.936111D-01 Symmetry=b2g 713 MO Center= 5.3D-15, 3.1D-14, 4.4D-16, r^2= 5.7D+00 714 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 715 ----- ------------ --------------- ----- ------------ --------------- 716 83 0.663018 1 Br d -2 177 0.663018 2 Br d -2 717 718 Vector 50 Occ=0.000000D+00 E= 2.936111D-01 Symmetry=b1g 719 MO Center= -1.1D-13, -2.0D-13, 0.0D+00, r^2= 5.7D+00 720 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 721 ----- ------------ --------------- ----- ------------ --------------- 722 87 0.663018 1 Br d 2 181 0.663018 2 Br d 2 723 724 Vector 51 Occ=0.000000D+00 E= 3.514309D-01 Symmetry=b1u 725 MO Center= -1.4D-16, -6.7D-15, -4.4D-16, r^2= 6.2D+00 726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 727 ----- ------------ --------------- ----- ------------ --------------- 728 177 0.736030 2 Br d -2 83 -0.736030 1 Br d -2 729 730 Vector 52 Occ=0.000000D+00 E= 3.514309D-01 Symmetry=b2u 731 MO Center= -3.9D-15, 4.2D-15, 2.2D-16, r^2= 6.2D+00 732 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 733 ----- ------------ --------------- ----- ------------ --------------- 734 87 -0.736030 1 Br d 2 181 0.736030 2 Br d 2 735 736 Vector 53 Occ=0.000000D+00 E= 3.752237D-01 Symmetry=a1g 737 MO Center= -1.3D-12, 8.8D-13, -4.9D-12, r^2= 7.1D+00 738 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 739 ----- ------------ --------------- ----- ------------ --------------- 740 85 0.675900 1 Br d 0 179 0.675900 2 Br d 0 741 52 -0.514950 1 Br pz 146 0.514950 2 Br pz 742 143 -0.446942 2 Br pz 49 0.446942 1 Br pz 743 109 -0.189443 2 Br s 15 -0.189443 1 Br s 744 14 -0.177640 1 Br s 108 -0.177640 2 Br s 745 746 Vector 54 Occ=0.000000D+00 E= 4.402138D-01 Symmetry=eg 747 MO Center= -3.2D-14, -9.7D-14, -2.6D-12, r^2= 7.7D+00 748 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 749 ----- ------------ --------------- ----- ------------ --------------- 750 178 0.971115 2 Br d -1 84 0.971115 1 Br d -1 751 145 0.496063 2 Br py 51 -0.496063 1 Br py 752 180 -0.177848 2 Br d 1 86 -0.177848 1 Br d 1 753 754 Vector 55 Occ=0.000000D+00 E= 4.402138D-01 Symmetry=eg 755 MO Center= -8.0D-15, -3.0D-14, 4.2D-13, r^2= 7.7D+00 756 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 757 ----- ------------ --------------- ----- ------------ --------------- 758 86 0.971115 1 Br d 1 180 0.971115 2 Br d 1 759 144 -0.496063 2 Br px 50 0.496063 1 Br px 760 178 0.177848 2 Br d -1 84 0.177848 1 Br d -1 761 762 Vector 56 Occ=0.000000D+00 E= 4.648617D-01 Symmetry=a2u 763 MO Center= -1.1D-13, -2.1D-13, -2.1D-12, r^2= 1.0D+01 764 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 765 ----- ------------ --------------- ----- ------------ --------------- 766 15 -3.710296 1 Br s 109 3.710296 2 Br s 767 146 2.470531 2 Br pz 52 2.470531 1 Br pz 768 179 1.386653 2 Br d 0 85 -1.386653 1 Br d 0 769 110 0.529627 2 Br s 16 -0.529627 1 Br s 770 49 0.490118 1 Br pz 143 0.490118 2 Br pz 771 772 Vector 57 Occ=0.000000D+00 E= 7.685530D-01 Symmetry=eu 773 MO Center= -4.7D-14, -3.2D-13, 1.7D-13, r^2= 6.1D+00 774 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 775 ----- ------------ --------------- ----- ------------ --------------- 776 48 1.150037 1 Br py 142 1.150037 2 Br py 777 45 -1.023828 1 Br py 139 -1.023828 2 Br py 778 51 -0.369545 1 Br py 145 -0.369545 2 Br py 779 141 0.158770 2 Br px 47 0.158770 1 Br px 780 781 782 center of mass 783 -------------- 784 x = 0.00000000 y = 0.00000000 z = 0.00000000 785 786 moments of inertia (a.u.) 787 ------------------ 788 1268.200461091386 0.000000000000 0.000000000000 789 0.000000000000 1268.200461091386 0.000000000000 790 0.000000000000 0.000000000000 0.000000000000 791 792 Mulliken analysis of the total density 793 -------------------------------------- 794 795 Atom Charge Shell Charges 796 ----------- ------ ------------------------------------------------------- 797 1 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 798 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 799 2 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 800 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 801 802 Multipole analysis of the density wrt the origin 803 ------------------------------------------------ 804 805 L x y z total open nuclear 806 - - - - ----- ---- ------- 807 0 0 0 0 0.000000 0.000000 70.000000 808 809 1 1 0 0 0.000000 0.000000 0.000000 810 1 0 1 0 0.000000 0.000000 0.000000 811 1 0 0 1 0.000000 0.000000 0.000000 812 813 2 2 0 0 -28.147421 0.000000 0.000000 814 2 1 1 0 0.000000 0.000000 0.000000 815 2 1 0 1 0.000000 0.000000 0.000000 816 2 0 2 0 -28.147421 0.000000 0.000000 817 2 0 1 1 0.000000 0.000000 0.000000 818 2 0 0 2 -22.422198 0.000000 562.442629 819 820 821 Parallel integral file used 196 records with 0 large values 822 823 824 Task times cpu: 12.2s wall: 13.2s 825 826 827 NWChem Input Module 828 ------------------- 829 830 831 NWChem SCF Module 832 ----------------- 833 834 835 836 ao basis = "ao basis" 837 functions = 188 838 atoms = 2 839 closed shells = 35 840 open shells = 0 841 charge = 0.00 842 wavefunction = RHF 843 input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 844 output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 845 use symmetry = T 846 symmetry adapt = T 847 848 849 Summary of "ao basis" -> "ao basis" (spherical) 850 ------------------------------------------------------------------------------ 851 Tag Description Shells Functions and Types 852 ---------------- ------------------------------ ------ --------------------- 853 br user specified 36 94 16s12p7d1f 854 855 856 Symmetry analysis of basis 857 -------------------------- 858 859 a1g 36 860 a1u 0 861 a2g 0 862 a2u 36 863 b1g 8 864 b1u 8 865 b2g 8 866 b2u 8 867 eg 42 868 eu 42 869 870 871 The SCF is already converged 872 873 Total SCF energy = -5208.355395881870 874 875 NWChem Gradients Module 876 ----------------------- 877 878 879 880 wavefunction = RHF 881 882 Using symmetry 883 Douglas-Kroll gradients 884 ----------------------- 885 886 The Douglas-Kroll correction to the gradient is 887 computed numerically and added to the analytical 888 non-relativistic gradients. 889 890 891 NWChem Numerical Gradients Module 892 --------------------------------- 893 894 895 No. of totally-symmetric internal modes = 1 896 897 Finite difference step 1.00000D-02 898 Use five point formula T 899 900 step 1 +2 -102.91416535 901 step 1 +1 -102.91416511 902 step 1 -1 -102.91416463 903 step 1 -2 -102.91416439 904 gradient -0.000024 (3pt was -0.000024) 905 906 907 DOUGLAS-KROLL CORRECTION TO ENERGY GRADIENTS 908 909 atom coordinates gradient 910 x y z x y z 911 1 br 0.000000 0.000000 2.834589 0.000000 0.000000 -0.000017 912 2 br 0.000000 0.000000 -2.834589 0.000000 0.000000 0.000017 913 914 915 916 917 RHF ENERGY GRADIENTS 918 919 atom coordinates gradient 920 x y z x y z 921 1 br 0.000000 0.000000 2.834589 0.000000 0.000000 0.063438 922 2 br 0.000000 0.000000 -2.834589 0.000000 0.000000 -0.063438 923 924 ---------------------------------------- 925 | Time | 1-e(secs) | 2-e(secs) | 926 ---------------------------------------- 927 | CPU | 1.94 | 6.08 | 928 ---------------------------------------- 929 | WALL | 1.97 | 6.09 | 930 ---------------------------------------- 931 932 Task times cpu: 8.1s wall: 8.2s 933 934 935 NWChem Input Module 936 ------------------- 937 938 939 NWChem Numerical Gradients Module 940 --------------------------------- 941 942 943 No. of totally-symmetric internal modes = 1 944 945 NWChem SCF Module 946 ----------------- 947 948 949 950 ao basis = "ao basis" 951 functions = 188 952 atoms = 2 953 closed shells = 35 954 open shells = 0 955 charge = 0.00 956 wavefunction = RHF 957 input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 958 output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 959 use symmetry = T 960 symmetry adapt = T 961 962 963 Summary of "ao basis" -> "ao basis" (spherical) 964 ------------------------------------------------------------------------------ 965 Tag Description Shells Functions and Types 966 ---------------- ------------------------------ ------ --------------------- 967 br user specified 36 94 16s12p7d1f 968 969 970 Symmetry analysis of basis 971 -------------------------- 972 973 a1g 36 974 a1u 0 975 a2g 0 976 a2u 36 977 b1g 8 978 b1u 8 979 b2g 8 980 b2u 8 981 eg 42 982 eu 42 983 984 985 The SCF is already converged 986 987 Total SCF energy = -5208.355395881870 988 989 Reference energy -5208.35539588 990 991 992 Saving state for scf with suffix numg 993 /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 994 995 Finite difference step 1.00000D-02 996 Use five point formula T 997 998 NWChem SCF Module 999 ----------------- 1000 1001 1002 1003 ao basis = "ao basis" 1004 functions = 188 1005 atoms = 2 1006 closed shells = 35 1007 open shells = 0 1008 charge = 0.00 1009 wavefunction = RHF 1010 input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 1011 output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 1012 use symmetry = T 1013 symmetry adapt = T 1014 1015 1016 Summary of "ao basis" -> "ao basis" (spherical) 1017 ------------------------------------------------------------------------------ 1018 Tag Description Shells Functions and Types 1019 ---------------- ------------------------------ ------ --------------------- 1020 br user specified 36 94 16s12p7d1f 1021 1022 1023 Symmetry analysis of basis 1024 -------------------------- 1025 1026 a1g 36 1027 a1u 0 1028 a2g 0 1029 a2u 36 1030 b1g 8 1031 b1u 8 1032 b2g 8 1033 b2u 8 1034 eg 42 1035 eu 42 1036 1037 1038 Forming initial guess at 22.0s 1039 1040 1041 Loading old vectors from job with title : 1042 1043 1044 1045 1046 Symmetry analysis of molecular orbitals - initial 1047 ------------------------------------------------- 1048 1049 Numbering of irreducible representations: 1050 1051 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 1052 6 b1u 7 b2g 8 b2u 9 eg 10 eu 1053 1054 Orbital symmetries: 1055 1056 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 1057 6 a1g 7 eg 8 eg 9 eu 10 eu 1058 11 a1g 12 a2u 13 a1g 14 a2u 15 eu 1059 16 eu 17 eg 18 eg 19 a1g 20 a2u 1060 21 eu 22 eu 23 eg 24 eg 25 b2u 1061 26 b1u 27 b1g 28 b2g 29 a1g 30 a2u 1062 31 eu 32 eu 33 a1g 34 eg 35 eg 1063 36 a2u 37 a1g 38 a2u 39 eu 40 eu 1064 41 a1g 42 eg 43 eg 44 a2u 45 a1g 1065 1066 1067 Starting SCF solution at 22.1s 1068 1069 1070 1071 ---------------------------------------------- 1072 Quadratically convergent ROHF 1073 1074 Convergence threshold : 1.000E-08 1075 Maximum no. of iterations : 30 1076 Final Fock-matrix accuracy: 1.000E-10 1077 ---------------------------------------------- 1078 1079 1080 Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.aoints.0 1081 Record size in doubles = 65536 No. of integs per rec = 43688 1082 Max. records in memory = 100 Max. records in file = 20851 1083 No. of bits per label = 8 No. of bits per value = 64 1084 1085 1086 #quartets = 1.248D+06 #integrals = 8.480D+06 #direct = 0.0% #cached =100.0% 1087 1088 1089File balance: exchanges= 4 moved= 2 time= 0.0 1090 1091 1092 iter energy gnorm gmax time 1093 ----- ------------------- --------- --------- -------- 1094 1 -5208.3536026488 8.51D-03 3.60D-03 23.6 1095 2 -5208.3536070847 2.66D-05 8.69D-06 24.7 1096 3 -5208.3536070848 7.24D-07 4.89D-07 26.0 1097 4 -5208.3536070848 2.32D-10 8.42D-11 26.8 1098 1099 1100 Final RHF results 1101 ------------------ 1102 1103 Total SCF energy = -5208.353607084750 1104 One-electron energy = -7673.098458225366 1105 Two-electron energy = 2249.736844234067 1106 Nuclear repulsion energy = 215.008006906549 1107 1108 Time for solution = 5.8s 1109 1110 1111 1112 Symmetry analysis of molecular orbitals - final 1113 ----------------------------------------------- 1114 1115 Numbering of irreducible representations: 1116 1117 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 1118 6 b1u 7 b2g 8 b2u 9 eg 10 eu 1119 1120 Orbital symmetries: 1121 1122 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 1123 6 a1g 7 eg 8 eg 9 eu 10 eu 1124 11 a1g 12 a2u 13 a1g 14 a2u 15 eu 1125 16 eu 17 eg 18 eg 19 a1g 20 a2u 1126 21 eu 22 eu 23 eg 24 eg 25 b2u 1127 26 b1u 27 b1g 28 b2g 29 a1g 30 a2u 1128 31 eu 32 eu 33 eg 34 eg 35 a1g 1129 36 a2u 37 a1g 38 a2u 39 eu 40 eu 1130 41 a1g 42 eg 43 eg 44 a2u 45 a1g 1131 1132 Final eigenvalues 1133 ----------------- 1134 1135 1 1136 1 -498.1702 1137 2 -498.1702 1138 3 -67.1235 1139 4 -67.1235 1140 5 -59.0333 1141 6 -59.0333 1142 7 -59.0306 1143 8 -59.0306 1144 9 -59.0306 1145 10 -59.0306 1146 11 -10.2237 1147 12 -10.2237 1148 13 -7.5847 1149 14 -7.5847 1150 15 -7.5734 1151 16 -7.5734 1152 17 -7.5734 1153 18 -7.5734 1154 19 -3.1888 1155 20 -3.1886 1156 21 -3.1837 1157 22 -3.1837 1158 23 -3.1836 1159 24 -3.1836 1160 25 -3.1687 1161 26 -3.1687 1162 27 -3.1687 1163 28 -3.1687 1164 29 -1.0563 1165 30 -1.0197 1166 31 -0.4689 1167 32 -0.4689 1168 33 -0.4418 1169 34 -0.4418 1170 35 -0.4415 1171 36 -0.1273 1172 37 0.0313 1173 38 0.0431 1174 39 0.1173 1175 40 0.1173 1176 41 0.1341 1177 42 0.1387 1178 43 0.1387 1179 44 0.1607 1180 45 0.1707 1181 1182 ROHF Final Molecular Orbital Analysis 1183 ------------------------------------- 1184 1185 Vector 26 Occ=2.000000D+00 E=-3.168660D+00 Symmetry=b1u 1186 MO Center= 3.8D-14, 3.0D-13, 3.3D-16, r^2= 2.4D+00 1187 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1188 ----- ------------ --------------- ----- ------------ --------------- 1189 68 0.348226 1 Br d -2 162 -0.348226 2 Br d -2 1190 63 0.258577 1 Br d -2 157 -0.258577 2 Br d -2 1191 73 0.187005 1 Br d -2 167 -0.187005 2 Br d -2 1192 1193 Vector 27 Occ=2.000000D+00 E=-3.168657D+00 Symmetry=b1g 1194 MO Center= 2.9D-13, -4.0D-13, -6.7D-16, r^2= 2.4D+00 1195 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1196 ----- ------------ --------------- ----- ------------ --------------- 1197 166 0.348223 2 Br d 2 72 0.348223 1 Br d 2 1198 161 0.258578 2 Br d 2 67 0.258578 1 Br d 2 1199 171 0.187015 2 Br d 2 77 0.187015 1 Br d 2 1200 1201 Vector 28 Occ=2.000000D+00 E=-3.168657D+00 Symmetry=b2g 1202 MO Center= -6.4D-14, 5.6D-14, 0.0D+00, r^2= 2.4D+00 1203 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1204 ----- ------------ --------------- ----- ------------ --------------- 1205 68 0.348223 1 Br d -2 162 0.348223 2 Br d -2 1206 157 0.258578 2 Br d -2 63 0.258578 1 Br d -2 1207 73 0.187015 1 Br d -2 167 0.187015 2 Br d -2 1208 1209 Vector 29 Occ=2.000000D+00 E=-1.056337D+00 Symmetry=a1g 1210 MO Center= 5.2D-15, -3.5D-15, 1.2D-14, r^2= 3.0D+00 1211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1212 ----- ------------ --------------- ----- ------------ --------------- 1213 107 0.507851 2 Br s 13 0.507851 1 Br s 1214 12 -0.341357 1 Br s 106 -0.341357 2 Br s 1215 14 0.336599 1 Br s 108 0.336599 2 Br s 1216 105 -0.182801 2 Br s 11 -0.182801 1 Br s 1217 1218 Vector 30 Occ=2.000000D+00 E=-1.019709D+00 Symmetry=a2u 1219 MO Center= 1.1D-14, 9.2D-15, 1.5D-14, r^2= 3.4D+00 1220 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1221 ----- ------------ --------------- ----- ------------ --------------- 1222 13 0.532604 1 Br s 107 -0.532604 2 Br s 1223 12 -0.352332 1 Br s 106 0.352332 2 Br s 1224 108 -0.337596 2 Br s 14 0.337596 1 Br s 1225 11 -0.188161 1 Br s 105 0.188161 2 Br s 1226 1227 Vector 31 Occ=2.000000D+00 E=-4.688724D-01 Symmetry=eu 1228 MO Center= 1.9D-14, -3.0D-15, -1.2D-15, r^2= 3.6D+00 1229 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1230 ----- ------------ --------------- ----- ------------ --------------- 1231 44 0.395531 1 Br px 138 0.395531 2 Br px 1232 47 0.339906 1 Br px 141 0.339906 2 Br px 1233 1234 Vector 32 Occ=2.000000D+00 E=-4.688724D-01 Symmetry=eu 1235 MO Center= -1.2D-14, 3.3D-15, -6.8D-15, r^2= 3.6D+00 1236 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1237 ----- ------------ --------------- ----- ------------ --------------- 1238 45 0.395531 1 Br py 139 0.395531 2 Br py 1239 48 0.339906 1 Br py 142 0.339906 2 Br py 1240 1241 Vector 33 Occ=2.000000D+00 E=-4.418353D-01 Symmetry=eg 1242 MO Center= -2.0D-15, 4.5D-15, 4.4D-15, r^2= 3.8D+00 1243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1244 ----- ------------ --------------- ----- ------------ --------------- 1245 139 -0.424253 2 Br py 45 0.424253 1 Br py 1246 48 0.367189 1 Br py 142 -0.367189 2 Br py 1247 133 0.159211 2 Br py 39 -0.159211 1 Br py 1248 1249 Vector 34 Occ=2.000000D+00 E=-4.418353D-01 Symmetry=eg 1250 MO Center= 2.2D-14, 1.6D-14, -6.7D-16, r^2= 3.8D+00 1251 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1252 ----- ------------ --------------- ----- ------------ --------------- 1253 44 -0.424253 1 Br px 138 0.424253 2 Br px 1254 47 -0.367189 1 Br px 141 0.367189 2 Br px 1255 132 -0.159211 2 Br px 38 0.159211 1 Br px 1256 1257 Vector 35 Occ=2.000000D+00 E=-4.415293D-01 Symmetry=a1g 1258 MO Center= -9.8D-15, 1.4D-14, -1.9D-14, r^2= 3.4D+00 1259 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1260 ----- ------------ --------------- ----- ------------ --------------- 1261 46 0.363883 1 Br pz 140 -0.363883 2 Br pz 1262 143 -0.351290 2 Br pz 49 0.351290 1 Br pz 1263 1264 Vector 36 Occ=0.000000D+00 E=-1.272633D-01 Symmetry=a2u 1265 MO Center= 1.1D-13, 9.6D-14, 1.1D-13, r^2= 4.6D+00 1266 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1267 ----- ------------ --------------- ----- ------------ --------------- 1268 143 0.428901 2 Br pz 49 0.428901 1 Br pz 1269 46 0.405719 1 Br pz 140 0.405719 2 Br pz 1270 52 0.161350 1 Br pz 146 0.161350 2 Br pz 1271 134 -0.156283 2 Br pz 40 -0.156283 1 Br pz 1272 1273 Vector 37 Occ=0.000000D+00 E= 3.133711D-02 Symmetry=a1g 1274 MO Center= -1.4D-15, 1.3D-15, -1.3D-15, r^2= 2.2D+01 1275 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1276 ----- ------------ --------------- ----- ------------ --------------- 1277 110 1.207523 2 Br s 16 1.207523 1 Br s 1278 15 -0.867965 1 Br s 109 -0.867965 2 Br s 1279 1280 Vector 38 Occ=0.000000D+00 E= 4.308429D-02 Symmetry=a2u 1281 MO Center= 8.2D-15, 7.1D-15, 1.2D-14, r^2= 2.9D+01 1282 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1283 ----- ------------ --------------- ----- ------------ --------------- 1284 16 2.742480 1 Br s 110 -2.742480 2 Br s 1285 15 -1.067838 1 Br s 109 1.067838 2 Br s 1286 52 -0.260511 1 Br pz 146 -0.260511 2 Br pz 1287 1288 Vector 39 Occ=0.000000D+00 E= 1.173427D-01 Symmetry=eu 1289 MO Center= 8.4D-16, 4.7D-17, -6.7D-16, r^2= 1.3D+01 1290 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1291 ----- ------------ --------------- ----- ------------ --------------- 1292 50 0.722524 1 Br px 144 0.722524 2 Br px 1293 141 -0.391968 2 Br px 47 -0.391968 1 Br px 1294 1295 Vector 40 Occ=0.000000D+00 E= 1.173427D-01 Symmetry=eu 1296 MO Center= -4.6D-16, -5.8D-16, -2.1D-15, r^2= 1.3D+01 1297 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1298 ----- ------------ --------------- ----- ------------ --------------- 1299 51 0.722524 1 Br py 145 0.722524 2 Br py 1300 142 -0.391968 2 Br py 48 -0.391968 1 Br py 1301 1302 Vector 41 Occ=0.000000D+00 E= 1.340989D-01 Symmetry=a1g 1303 MO Center= 4.4D-15, -4.5D-15, 9.1D-15, r^2= 1.6D+01 1304 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1305 ----- ------------ --------------- ----- ------------ --------------- 1306 109 1.175965 2 Br s 15 1.175965 1 Br s 1307 146 -0.968536 2 Br pz 52 0.968536 1 Br pz 1308 110 -0.714174 2 Br s 16 -0.714174 1 Br s 1309 143 0.384154 2 Br pz 49 -0.384154 1 Br pz 1310 108 -0.168063 2 Br s 14 -0.168063 1 Br s 1311 1312 Vector 42 Occ=0.000000D+00 E= 1.387427D-01 Symmetry=eg 1313 MO Center= -2.2D-15, -1.8D-15, -3.3D-15, r^2= 1.6D+01 1314 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1315 ----- ------------ --------------- ----- ------------ --------------- 1316 51 1.239846 1 Br py 145 -1.239846 2 Br py 1317 48 -0.384612 1 Br py 142 0.384612 2 Br py 1318 1319 Vector 43 Occ=0.000000D+00 E= 1.387427D-01 Symmetry=eg 1320 MO Center= -5.9D-15, -6.1D-15, -2.2D-15, r^2= 1.6D+01 1321 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1322 ----- ------------ --------------- ----- ------------ --------------- 1323 50 1.239846 1 Br px 144 -1.239846 2 Br px 1324 141 0.384612 2 Br px 47 -0.384612 1 Br px 1325 1326 Vector 44 Occ=0.000000D+00 E= 1.606745D-01 Symmetry=a2u 1327 MO Center= 5.0D-15, 4.4D-15, -4.4D-16, r^2= 2.2D+01 1328 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1329 ----- ------------ --------------- ----- ------------ --------------- 1330 146 3.417126 2 Br pz 52 3.417126 1 Br pz 1331 16 -2.820765 1 Br s 110 2.820765 2 Br s 1332 109 2.058802 2 Br s 15 -2.058802 1 Br s 1333 143 -0.299747 2 Br pz 49 -0.299747 1 Br pz 1334 179 0.213483 2 Br d 0 85 -0.213483 1 Br d 0 1335 1336 Vector 45 Occ=0.000000D+00 E= 1.706720D-01 Symmetry=a1g 1337 MO Center= 7.0D-15, -6.2D-15, 1.8D-14, r^2= 1.4D+01 1338 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1339 ----- ------------ --------------- ----- ------------ --------------- 1340 15 2.126799 1 Br s 109 2.126799 2 Br s 1341 16 -1.289684 1 Br s 110 -1.289684 2 Br s 1342 14 -0.919026 1 Br s 108 -0.919026 2 Br s 1343 49 0.183032 1 Br pz 143 -0.183032 2 Br pz 1344 52 -0.168600 1 Br pz 146 0.168600 2 Br pz 1345 1346 Vector 46 Occ=0.000000D+00 E= 1.951460D-01 Symmetry=a2u 1347 MO Center= 2.0D-14, 1.7D-14, 1.9D-14, r^2= 1.5D+01 1348 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1349 ----- ------------ --------------- ----- ------------ --------------- 1350 109 4.272804 2 Br s 15 -4.272804 1 Br s 1351 110 -1.619094 2 Br s 16 1.619094 1 Br s 1352 52 1.228021 1 Br pz 146 1.228021 2 Br pz 1353 108 -0.971658 2 Br s 14 0.971658 1 Br s 1354 143 0.246131 2 Br pz 49 0.246131 1 Br pz 1355 1356 Vector 47 Occ=0.000000D+00 E= 2.757465D-01 Symmetry=eu 1357 MO Center= 1.2D-12, 1.0D-13, -4.3D-13, r^2= 5.4D+00 1358 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1359 ----- ------------ --------------- ----- ------------ --------------- 1360 180 0.569362 2 Br d 1 86 -0.569362 1 Br d 1 1361 1362 Vector 48 Occ=0.000000D+00 E= 2.757465D-01 Symmetry=eu 1363 MO Center= 1.9D-13, -1.0D-12, 1.9D-12, r^2= 5.4D+00 1364 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1365 ----- ------------ --------------- ----- ------------ --------------- 1366 84 0.569362 1 Br d -1 178 -0.569362 2 Br d -1 1367 1368 Vector 49 Occ=0.000000D+00 E= 2.939071D-01 Symmetry=b2g 1369 MO Center= -2.3D-16, 4.4D-14, 5.6D-16, r^2= 5.7D+00 1370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1371 ----- ------------ --------------- ----- ------------ --------------- 1372 83 0.663904 1 Br d -2 177 0.663904 2 Br d -2 1373 1374 Vector 50 Occ=0.000000D+00 E= 2.939071D-01 Symmetry=b1g 1375 MO Center= -9.6D-15, -3.4D-13, 0.0D+00, r^2= 5.7D+00 1376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1377 ----- ------------ --------------- ----- ------------ --------------- 1378 87 0.663904 1 Br d 2 181 0.663904 2 Br d 2 1379 1380 Vector 51 Occ=0.000000D+00 E= 3.509532D-01 Symmetry=b1u 1381 MO Center= -4.7D-17, -6.8D-15, -3.3D-16, r^2= 6.2D+00 1382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1383 ----- ------------ --------------- ----- ------------ --------------- 1384 177 0.734884 2 Br d -2 83 -0.734884 1 Br d -2 1385 1386 Vector 52 Occ=0.000000D+00 E= 3.509532D-01 Symmetry=b2u 1387 MO Center= -3.9D-15, 4.3D-15, 1.1D-16, r^2= 6.2D+00 1388 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1389 ----- ------------ --------------- ----- ------------ --------------- 1390 87 0.734884 1 Br d 2 181 -0.734884 2 Br d 2 1391 1392 Vector 53 Occ=0.000000D+00 E= 3.739619D-01 Symmetry=a1g 1393 MO Center= -1.4D-12, 1.2D-12, -4.7D-12, r^2= 7.0D+00 1394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1395 ----- ------------ --------------- ----- ------------ --------------- 1396 85 0.671146 1 Br d 0 179 0.671146 2 Br d 0 1397 52 -0.508334 1 Br pz 146 0.508334 2 Br pz 1398 143 -0.441841 2 Br pz 49 0.441841 1 Br pz 1399 109 -0.198648 2 Br s 15 -0.198648 1 Br s 1400 110 0.177759 2 Br s 16 0.177759 1 Br s 1401 1402 Vector 54 Occ=0.000000D+00 E= 4.392167D-01 Symmetry=eg 1403 MO Center= -1.8D-14, 4.6D-14, -1.3D-12, r^2= 7.7D+00 1404 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1405 ----- ------------ --------------- ----- ------------ --------------- 1406 178 0.860544 2 Br d -1 84 0.860544 1 Br d -1 1407 86 0.471370 1 Br d 1 180 0.471370 2 Br d 1 1408 145 0.438221 2 Br py 51 -0.438221 1 Br py 1409 144 -0.240039 2 Br px 50 0.240039 1 Br px 1410 1411 Vector 55 Occ=0.000000D+00 E= 4.392167D-01 Symmetry=eg 1412 MO Center= -6.9D-17, -1.2D-14, -7.9D-13, r^2= 7.7D+00 1413 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1414 ----- ------------ --------------- ----- ------------ --------------- 1415 180 0.860544 2 Br d 1 86 0.860544 1 Br d 1 1416 178 -0.471370 2 Br d -1 84 -0.471370 1 Br d -1 1417 144 -0.438221 2 Br px 50 0.438221 1 Br px 1418 145 -0.240039 2 Br py 51 0.240039 1 Br py 1419 1420 Vector 56 Occ=0.000000D+00 E= 4.646862D-01 Symmetry=a2u 1421 MO Center= -1.0D-13, -2.1D-13, -2.0D-12, r^2= 1.0D+01 1422 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1423 ----- ------------ --------------- ----- ------------ --------------- 1424 15 3.652802 1 Br s 109 -3.652802 2 Br s 1425 146 -2.451943 2 Br pz 52 -2.451943 1 Br pz 1426 179 -1.380271 2 Br d 0 85 1.380271 1 Br d 0 1427 110 -0.529744 2 Br s 16 0.529744 1 Br s 1428 49 -0.469979 1 Br pz 143 -0.469979 2 Br pz 1429 1430 Vector 57 Occ=0.000000D+00 E= 7.684949D-01 Symmetry=eu 1431 MO Center= 4.0D-14, 3.9D-15, 2.6D-13, r^2= 6.1D+00 1432 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1433 ----- ------------ --------------- ----- ------------ --------------- 1434 47 1.156710 1 Br px 141 1.156710 2 Br px 1435 44 -1.029378 1 Br px 138 -1.029378 2 Br px 1436 50 -0.371934 1 Br px 144 -0.371934 2 Br px 1437 1438 1439 center of mass 1440 -------------- 1441 x = 0.00000000 y = 0.00000000 z = 0.00000000 1442 1443 moments of inertia (a.u.) 1444 ------------------ 1445 1280.886464752752 0.000000000000 0.000000000000 1446 0.000000000000 1280.886464752752 0.000000000000 1447 0.000000000000 0.000000000000 0.000000000000 1448 1449 Mulliken analysis of the total density 1450 -------------------------------------- 1451 1452 Atom Charge Shell Charges 1453 ----------- ------ ------------------------------------------------------- 1454 1 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 1455 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 1456 2 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 1457 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 1458 1459 Multipole analysis of the density wrt the origin 1460 ------------------------------------------------ 1461 1462 L x y z total open nuclear 1463 - - - - ----- ---- ------- 1464 0 0 0 0 0.000000 0.000000 70.000000 1465 1466 1 1 0 0 0.000000 0.000000 0.000000 1467 1 0 1 0 0.000000 0.000000 0.000000 1468 1 0 0 1 0.000000 0.000000 0.000000 1469 1470 2 2 0 0 -28.153060 0.000000 0.000000 1471 2 1 1 0 0.000000 0.000000 0.000000 1472 2 1 0 1 0.000000 0.000000 0.000000 1473 2 0 2 0 -28.153060 0.000000 0.000000 1474 2 0 1 1 0.000000 0.000000 0.000000 1475 2 0 0 2 -22.405126 0.000000 568.068829 1476 1477 1478 Parallel integral file used 196 records with 0 large values 1479 1480 step 1 +2 -5208.35360708 1481 NWChem SCF Module 1482 ----------------- 1483 1484 1485 1486 ao basis = "ao basis" 1487 functions = 188 1488 atoms = 2 1489 closed shells = 35 1490 open shells = 0 1491 charge = 0.00 1492 wavefunction = RHF 1493 input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 1494 output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 1495 use symmetry = T 1496 symmetry adapt = T 1497 1498 1499 Summary of "ao basis" -> "ao basis" (spherical) 1500 ------------------------------------------------------------------------------ 1501 Tag Description Shells Functions and Types 1502 ---------------- ------------------------------ ------ --------------------- 1503 br user specified 36 94 16s12p7d1f 1504 1505 1506 Symmetry analysis of basis 1507 -------------------------- 1508 1509 a1g 36 1510 a1u 0 1511 a2g 0 1512 a2u 36 1513 b1g 8 1514 b1u 8 1515 b2g 8 1516 b2u 8 1517 eg 42 1518 eu 42 1519 1520 1521 Forming initial guess at 28.7s 1522 1523 1524 Loading old vectors from job with title : 1525 1526 1527 1528 1529 Symmetry analysis of molecular orbitals - initial 1530 ------------------------------------------------- 1531 1532 Numbering of irreducible representations: 1533 1534 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 1535 6 b1u 7 b2g 8 b2u 9 eg 10 eu 1536 1537 Orbital symmetries: 1538 1539 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 1540 6 a1g 7 eg 8 eg 9 eu 10 eu 1541 11 a1g 12 a2u 13 a1g 14 a2u 15 eu 1542 16 eu 17 eg 18 eg 19 a1g 20 a2u 1543 21 eu 22 eu 23 eg 24 eg 25 b2u 1544 26 b1u 27 b1g 28 b2g 29 a1g 30 a2u 1545 31 eu 32 eu 33 a1g 34 eg 35 eg 1546 36 a2u 37 a1g 38 a2u 39 eu 40 eu 1547 41 a1g 42 eg 43 eg 44 a2u 45 a1g 1548 1549 1550 Starting SCF solution at 28.8s 1551 1552 1553 1554 ---------------------------------------------- 1555 Quadratically convergent ROHF 1556 1557 Convergence threshold : 1.000E-08 1558 Maximum no. of iterations : 30 1559 Final Fock-matrix accuracy: 1.000E-10 1560 ---------------------------------------------- 1561 1562 1563 Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.aoints.0 1564 Record size in doubles = 65536 No. of integs per rec = 43688 1565 Max. records in memory = 100 Max. records in file = 20851 1566 No. of bits per label = 8 No. of bits per value = 64 1567 1568 1569 #quartets = 1.248D+06 #integrals = 8.496D+06 #direct = 0.0% #cached =100.0% 1570 1571 1572File balance: exchanges= 4 moved= 6 time= 0.0 1573 1574 1575 iter energy gnorm gmax time 1576 ----- ------------------- --------- --------- -------- 1577 1 -5208.3544989766 4.27D-03 1.81D-03 30.2 1578 2 -5208.3545000976 1.35D-05 4.39D-06 31.3 1579 3 -5208.3545000976 6.71D-07 4.84D-07 32.7 1580 4 -5208.3545000976 1.36D-10 4.38D-11 33.4 1581 1582 1583 Final RHF results 1584 ------------------ 1585 1586 Total SCF energy = -5208.354500097642 1587 One-electron energy = -7674.172784641813 1588 Two-electron energy = 2250.275260721519 1589 Nuclear repulsion energy = 215.543023822652 1590 1591 Time for solution = 5.8s 1592 1593 1594 1595 Symmetry analysis of molecular orbitals - final 1596 ----------------------------------------------- 1597 1598 Numbering of irreducible representations: 1599 1600 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 1601 6 b1u 7 b2g 8 b2u 9 eg 10 eu 1602 1603 Orbital symmetries: 1604 1605 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 1606 6 a1g 7 eg 8 eg 9 eu 10 eu 1607 11 a1g 12 a2u 13 a1g 14 a2u 15 eu 1608 16 eu 17 eg 18 eg 19 a1g 20 a2u 1609 21 eu 22 eu 23 eg 24 eg 25 b1u 1610 26 b2u 27 b2g 28 b1g 29 a1g 30 a2u 1611 31 eu 32 eu 33 a1g 34 eg 35 eg 1612 36 a2u 37 a1g 38 a2u 39 eu 40 eu 1613 41 a1g 42 eg 43 eg 44 a2u 45 a1g 1614 1615 Final eigenvalues 1616 ----------------- 1617 1618 1 1619 1 -498.1702 1620 2 -498.1702 1621 3 -67.1234 1622 4 -67.1234 1623 5 -59.0332 1624 6 -59.0332 1625 7 -59.0305 1626 8 -59.0305 1627 9 -59.0305 1628 10 -59.0305 1629 11 -10.2236 1630 12 -10.2236 1631 13 -7.5846 1632 14 -7.5846 1633 15 -7.5734 1634 16 -7.5734 1635 17 -7.5734 1636 18 -7.5734 1637 19 -3.1888 1638 20 -3.1885 1639 21 -3.1836 1640 22 -3.1836 1641 23 -3.1835 1642 24 -3.1835 1643 25 -3.1686 1644 26 -3.1686 1645 27 -3.1686 1646 28 -3.1686 1647 29 -1.0566 1648 30 -1.0195 1649 31 -0.4690 1650 32 -0.4690 1651 33 -0.4423 1652 34 -0.4416 1653 35 -0.4416 1654 36 -0.1264 1655 37 0.0313 1656 38 0.0431 1657 39 0.1174 1658 40 0.1174 1659 41 0.1340 1660 42 0.1388 1661 43 0.1388 1662 44 0.1607 1663 45 0.1707 1664 1665 ROHF Final Molecular Orbital Analysis 1666 ------------------------------------- 1667 1668 Vector 26 Occ=2.000000D+00 E=-3.168597D+00 Symmetry=b2u 1669 MO Center= 1.9D-13, -1.2D-13, 5.6D-16, r^2= 2.4D+00 1670 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1671 ----- ------------ --------------- ----- ------------ --------------- 1672 72 0.348226 1 Br d 2 166 -0.348226 2 Br d 2 1673 67 0.258577 1 Br d 2 161 -0.258577 2 Br d 2 1674 77 0.187006 1 Br d 2 171 -0.187006 2 Br d 2 1675 1676 Vector 27 Occ=2.000000D+00 E=-3.168594D+00 Symmetry=b2g 1677 MO Center= -6.5D-14, 5.6D-14, -5.6D-16, r^2= 2.4D+00 1678 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1679 ----- ------------ --------------- ----- ------------ --------------- 1680 162 0.348223 2 Br d -2 68 0.348223 1 Br d -2 1681 157 0.258578 2 Br d -2 63 0.258578 1 Br d -2 1682 167 0.187016 2 Br d -2 73 0.187016 1 Br d -2 1683 1684 Vector 28 Occ=2.000000D+00 E=-3.168594D+00 Symmetry=b1g 1685 MO Center= 2.9D-13, -4.0D-13, -7.8D-16, r^2= 2.4D+00 1686 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1687 ----- ------------ --------------- ----- ------------ --------------- 1688 166 0.348223 2 Br d 2 72 0.348223 1 Br d 2 1689 161 0.258578 2 Br d 2 67 0.258578 1 Br d 2 1690 171 0.187016 2 Br d 2 77 0.187016 1 Br d 2 1691 1692 Vector 29 Occ=2.000000D+00 E=-1.056620D+00 Symmetry=a1g 1693 MO Center= 5.4D-15, -3.7D-15, 1.3D-14, r^2= 3.0D+00 1694 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1695 ----- ------------ --------------- ----- ------------ --------------- 1696 107 0.507638 2 Br s 13 0.507638 1 Br s 1697 12 -0.341267 1 Br s 106 -0.341267 2 Br s 1698 14 0.336586 1 Br s 108 0.336586 2 Br s 1699 105 -0.182750 2 Br s 11 -0.182750 1 Br s 1700 1701 Vector 30 Occ=2.000000D+00 E=-1.019494D+00 Symmetry=a2u 1702 MO Center= 1.2D-14, 9.2D-15, 1.5D-14, r^2= 3.4D+00 1703 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1704 ----- ------------ --------------- ----- ------------ --------------- 1705 13 0.532643 1 Br s 107 -0.532643 2 Br s 1706 12 -0.352359 1 Br s 106 0.352359 2 Br s 1707 108 -0.337658 2 Br s 14 0.337658 1 Br s 1708 11 -0.188176 1 Br s 105 0.188176 2 Br s 1709 1710 Vector 31 Occ=2.000000D+00 E=-4.690290D-01 Symmetry=eu 1711 MO Center= -6.5D-14, -3.6D-14, -6.6D-14, r^2= 3.6D+00 1712 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1713 ----- ------------ --------------- ----- ------------ --------------- 1714 44 0.390843 1 Br px 138 0.390843 2 Br px 1715 47 0.335878 1 Br px 141 0.335878 2 Br px 1716 1717 Vector 32 Occ=2.000000D+00 E=-4.690290D-01 Symmetry=eu 1718 MO Center= -1.2D-14, 5.9D-15, -7.1D-15, r^2= 3.6D+00 1719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1720 ----- ------------ --------------- ----- ------------ --------------- 1721 139 0.390843 2 Br py 45 0.390843 1 Br py 1722 48 0.335878 1 Br py 142 0.335878 2 Br py 1723 1724 Vector 33 Occ=2.000000D+00 E=-4.422884D-01 Symmetry=a1g 1725 MO Center= -1.0D-14, 1.5D-14, -1.4D-14, r^2= 3.4D+00 1726 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1727 ----- ------------ --------------- ----- ------------ --------------- 1728 140 -0.364017 2 Br pz 46 0.364017 1 Br pz 1729 49 0.350973 1 Br pz 143 -0.350973 2 Br pz 1730 1731 Vector 34 Occ=2.000000D+00 E=-4.416344D-01 Symmetry=eg 1732 MO Center= 2.2D-14, 1.6D-14, -7.5D-14, r^2= 3.8D+00 1733 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1734 ----- ------------ --------------- ----- ------------ --------------- 1735 138 0.423231 2 Br px 44 -0.423231 1 Br px 1736 141 0.366412 2 Br px 47 -0.366412 1 Br px 1737 132 -0.158830 2 Br px 38 0.158830 1 Br px 1738 1739 Vector 35 Occ=2.000000D+00 E=-4.416344D-01 Symmetry=eg 1740 MO Center= -2.4D-15, 4.5D-15, 1.5D-13, r^2= 3.8D+00 1741 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1742 ----- ------------ --------------- ----- ------------ --------------- 1743 45 0.423231 1 Br py 139 -0.423231 2 Br py 1744 48 0.366412 1 Br py 142 -0.366412 2 Br py 1745 39 -0.158830 1 Br py 133 0.158830 2 Br py 1746 1747 Vector 36 Occ=0.000000D+00 E=-1.264337D-01 Symmetry=a2u 1748 MO Center= 6.8D-14, 3.9D-13, 2.6D-12, r^2= 4.6D+00 1749 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1750 ----- ------------ --------------- ----- ------------ --------------- 1751 49 0.429363 1 Br pz 143 0.429363 2 Br pz 1752 140 0.405755 2 Br pz 46 0.405755 1 Br pz 1753 146 0.162781 2 Br pz 52 0.162781 1 Br pz 1754 134 -0.156285 2 Br pz 40 -0.156285 1 Br pz 1755 1756 Vector 37 Occ=0.000000D+00 E= 3.134771D-02 Symmetry=a1g 1757 MO Center= -1.3D-14, -1.1D-12, -2.2D-12, r^2= 2.2D+01 1758 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1759 ----- ------------ --------------- ----- ------------ --------------- 1760 110 1.207367 2 Br s 16 1.207367 1 Br s 1761 109 -0.868080 2 Br s 15 -0.868080 1 Br s 1762 1763 Vector 38 Occ=0.000000D+00 E= 4.310452D-02 Symmetry=a2u 1764 MO Center= 8.3D-15, 7.2D-15, 2.2D-12, r^2= 2.9D+01 1765 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1766 ----- ------------ --------------- ----- ------------ --------------- 1767 16 2.748217 1 Br s 110 -2.748217 2 Br s 1768 15 -1.066916 1 Br s 109 1.066916 2 Br s 1769 146 -0.262258 2 Br pz 52 -0.262258 1 Br pz 1770 1771 Vector 39 Occ=0.000000D+00 E= 1.173791D-01 Symmetry=eu 1772 MO Center= 7.9D-15, 1.1D-17, -8.9D-16, r^2= 1.3D+01 1773 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1774 ----- ------------ --------------- ----- ------------ --------------- 1775 50 0.724275 1 Br px 144 0.724275 2 Br px 1776 141 -0.393119 2 Br px 47 -0.393119 1 Br px 1777 1778 Vector 40 Occ=0.000000D+00 E= 1.173791D-01 Symmetry=eu 1779 MO Center= 4.5D-14, 1.1D-12, -2.3D-15, r^2= 1.3D+01 1780 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1781 ----- ------------ --------------- ----- ------------ --------------- 1782 145 0.724275 2 Br py 51 0.724275 1 Br py 1783 142 -0.393119 2 Br py 48 -0.393119 1 Br py 1784 1785 Vector 41 Occ=0.000000D+00 E= 1.340348D-01 Symmetry=a1g 1786 MO Center= 8.7D-15, -7.3D-15, -8.2D-13, r^2= 1.6D+01 1787 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1788 ----- ------------ --------------- ----- ------------ --------------- 1789 15 1.172427 1 Br s 109 1.172427 2 Br s 1790 146 -0.970525 2 Br pz 52 0.970525 1 Br pz 1791 16 -0.712073 1 Br s 110 -0.712073 2 Br s 1792 49 -0.383746 1 Br pz 143 0.383746 2 Br pz 1793 108 -0.165847 2 Br s 14 -0.165847 1 Br s 1794 1795 Vector 42 Occ=0.000000D+00 E= 1.387512D-01 Symmetry=eg 1796 MO Center= 1.1D-13, -4.7D-14, -3.6D-15, r^2= 1.6D+01 1797 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1798 ----- ------------ --------------- ----- ------------ --------------- 1799 50 1.165990 1 Br px 144 -1.165990 2 Br px 1800 51 -0.446811 1 Br py 145 0.446811 2 Br py 1801 47 -0.360911 1 Br px 141 0.360911 2 Br px 1802 1803 Vector 43 Occ=0.000000D+00 E= 1.387512D-01 Symmetry=eg 1804 MO Center= -5.2D-14, -1.2D-13, -2.7D-15, r^2= 1.6D+01 1805 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1806 ----- ------------ --------------- ----- ------------ --------------- 1807 51 1.165990 1 Br py 145 -1.165990 2 Br py 1808 144 -0.446811 2 Br px 50 0.446811 1 Br px 1809 48 -0.360911 1 Br py 142 0.360911 2 Br py 1810 1811 Vector 44 Occ=0.000000D+00 E= 1.606923D-01 Symmetry=a2u 1812 MO Center= 4.9D-15, 4.4D-15, 4.4D-15, r^2= 2.2D+01 1813 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1814 ----- ------------ --------------- ----- ------------ --------------- 1815 146 3.432908 2 Br pz 52 3.432908 1 Br pz 1816 16 -2.825536 1 Br s 110 2.825536 2 Br s 1817 109 2.095798 2 Br s 15 -2.095798 1 Br s 1818 143 -0.297957 2 Br pz 49 -0.297957 1 Br pz 1819 179 0.214747 2 Br d 0 85 -0.214747 1 Br d 0 1820 1821 Vector 45 Occ=0.000000D+00 E= 1.706836D-01 Symmetry=a1g 1822 MO Center= 5.6D-14, 1.1D-14, 9.5D-14, r^2= 1.4D+01 1823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1824 ----- ------------ --------------- ----- ------------ --------------- 1825 109 2.128624 2 Br s 15 2.128624 1 Br s 1826 16 -1.290614 1 Br s 110 -1.290614 2 Br s 1827 14 -0.920122 1 Br s 108 -0.920122 2 Br s 1828 49 0.181196 1 Br pz 143 -0.181196 2 Br pz 1829 146 0.166265 2 Br pz 52 -0.166265 1 Br pz 1830 1831 Vector 46 Occ=0.000000D+00 E= 1.951760D-01 Symmetry=a2u 1832 MO Center= 2.0D-14, 1.7D-14, 2.5D-14, r^2= 1.5D+01 1833 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1834 ----- ------------ --------------- ----- ------------ --------------- 1835 109 4.291746 2 Br s 15 -4.291746 1 Br s 1836 110 -1.621922 2 Br s 16 1.621922 1 Br s 1837 52 1.233551 1 Br pz 146 1.233551 2 Br pz 1838 108 -0.970093 2 Br s 14 0.970093 1 Br s 1839 143 0.250180 2 Br pz 49 0.250180 1 Br pz 1840 1841 Vector 47 Occ=0.000000D+00 E= 2.758713D-01 Symmetry=eu 1842 MO Center= -3.0D-13, -4.5D-13, 2.3D-12, r^2= 5.4D+00 1843 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1844 ----- ------------ --------------- ----- ------------ --------------- 1845 84 0.550276 1 Br d -1 178 -0.550276 2 Br d -1 1846 180 0.158113 2 Br d 1 86 -0.158113 1 Br d 1 1847 1848 Vector 48 Occ=0.000000D+00 E= 2.758713D-01 Symmetry=eu 1849 MO Center= 1.7D-12, -4.5D-13, -8.2D-13, r^2= 5.4D+00 1850 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1851 ----- ------------ --------------- ----- ------------ --------------- 1852 180 0.550276 2 Br d 1 86 -0.550276 1 Br d 1 1853 178 0.158113 2 Br d -1 84 -0.158113 1 Br d -1 1854 1855 Vector 49 Occ=0.000000D+00 E= 2.937594D-01 Symmetry=b1g 1856 MO Center= -1.6D-14, -3.5D-13, 0.0D+00, r^2= 5.7D+00 1857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1858 ----- ------------ --------------- ----- ------------ --------------- 1859 87 0.663463 1 Br d 2 181 0.663463 2 Br d 2 1860 1861 Vector 50 Occ=0.000000D+00 E= 2.937594D-01 Symmetry=b2g 1862 MO Center= -2.0D-16, 4.5D-14, 3.3D-16, r^2= 5.7D+00 1863 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1864 ----- ------------ --------------- ----- ------------ --------------- 1865 83 0.663463 1 Br d -2 177 0.663463 2 Br d -2 1866 1867 Vector 51 Occ=0.000000D+00 E= 3.511915D-01 Symmetry=b2u 1868 MO Center= -3.9D-15, 4.2D-15, -1.1D-16, r^2= 6.2D+00 1869 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1870 ----- ------------ --------------- ----- ------------ --------------- 1871 181 0.735453 2 Br d 2 87 -0.735453 1 Br d 2 1872 1873 Vector 52 Occ=0.000000D+00 E= 3.511915D-01 Symmetry=b1u 1874 MO Center= -9.5D-17, -6.7D-15, -5.6D-16, r^2= 6.2D+00 1875 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1876 ----- ------------ --------------- ----- ------------ --------------- 1877 177 0.735453 2 Br d -2 83 -0.735453 1 Br d -2 1878 1879 Vector 53 Occ=0.000000D+00 E= 3.745941D-01 Symmetry=a1g 1880 MO Center= -1.4D-12, 1.2D-12, -4.8D-12, r^2= 7.0D+00 1881 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1882 ----- ------------ --------------- ----- ------------ --------------- 1883 85 0.673510 1 Br d 0 179 0.673510 2 Br d 0 1884 52 -0.511638 1 Br pz 146 0.511638 2 Br pz 1885 143 -0.444405 2 Br pz 49 0.444405 1 Br pz 1886 109 -0.194051 2 Br s 15 -0.194051 1 Br s 1887 110 0.175726 2 Br s 16 0.175726 1 Br s 1888 1889 Vector 54 Occ=0.000000D+00 E= 4.397152D-01 Symmetry=eg 1890 MO Center= 2.5D-15, -2.9D-14, 4.2D-13, r^2= 7.7D+00 1891 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1892 ----- ------------ --------------- ----- ------------ --------------- 1893 86 0.948051 1 Br d 1 180 0.948051 2 Br d 1 1894 144 -0.483535 2 Br px 50 0.483535 1 Br px 1895 178 0.264346 2 Br d -1 84 0.264346 1 Br d -1 1896 1897 Vector 55 Occ=0.000000D+00 E= 4.397152D-01 Symmetry=eg 1898 MO Center= -4.1D-14, -8.4D-14, -2.5D-12, r^2= 7.7D+00 1899 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1900 ----- ------------ --------------- ----- ------------ --------------- 1901 178 0.948051 2 Br d -1 84 0.948051 1 Br d -1 1902 145 0.483535 2 Br py 51 -0.483535 1 Br py 1903 180 -0.264346 2 Br d 1 86 -0.264346 1 Br d 1 1904 1905 Vector 56 Occ=0.000000D+00 E= 4.647726D-01 Symmetry=a2u 1906 MO Center= -1.0D-13, -2.1D-13, -2.0D-12, r^2= 1.0D+01 1907 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1908 ----- ------------ --------------- ----- ------------ --------------- 1909 15 3.681437 1 Br s 109 -3.681437 2 Br s 1910 146 -2.461220 2 Br pz 52 -2.461220 1 Br pz 1911 179 -1.383461 2 Br d 0 85 1.383461 1 Br d 0 1912 110 -0.529692 2 Br s 16 0.529692 1 Br s 1913 49 -0.480007 1 Br pz 143 -0.480007 2 Br pz 1914 1915 Vector 57 Occ=0.000000D+00 E= 7.685227D-01 Symmetry=eu 1916 MO Center= 4.5D-14, -2.1D-16, 2.9D-13, r^2= 6.1D+00 1917 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 1918 ----- ------------ --------------- ----- ------------ --------------- 1919 47 1.160830 1 Br px 141 1.160830 2 Br px 1920 44 -1.033239 1 Br px 138 -1.033239 2 Br px 1921 50 -0.373136 1 Br px 144 -0.373136 2 Br px 1922 1923 1924 center of mass 1925 -------------- 1926 x = 0.00000000 y = 0.00000000 z = 0.00000000 1927 1928 moments of inertia (a.u.) 1929 ------------------ 1930 1274.535571092069 0.000000000000 0.000000000000 1931 0.000000000000 1274.535571092069 0.000000000000 1932 0.000000000000 0.000000000000 0.000000000000 1933 1934 Mulliken analysis of the total density 1935 -------------------------------------- 1936 1937 Atom Charge Shell Charges 1938 ----------- ------ ------------------------------------------------------- 1939 1 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 1940 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 1941 2 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 1942 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 1943 1944 Multipole analysis of the density wrt the origin 1945 ------------------------------------------------ 1946 1947 L x y z total open nuclear 1948 - - - - ----- ---- ------- 1949 0 0 0 0 0.000000 0.000000 70.000000 1950 1951 1 1 0 0 0.000000 0.000000 0.000000 1952 1 0 1 0 0.000000 0.000000 0.000000 1953 1 0 0 1 0.000000 0.000000 0.000000 1954 1955 2 2 0 0 -28.150257 0.000000 0.000000 1956 2 1 1 0 0.000000 0.000000 0.000000 1957 2 1 0 1 0.000000 0.000000 0.000000 1958 2 0 2 0 -28.150257 0.000000 0.000000 1959 2 0 1 1 0.000000 0.000000 0.000000 1960 2 0 0 2 -22.413601 0.000000 565.252229 1961 1962 1963 Parallel integral file used 196 records with 0 large values 1964 1965 step 1 +1 -5208.35450010 1966 NWChem SCF Module 1967 ----------------- 1968 1969 1970 1971 ao basis = "ao basis" 1972 functions = 188 1973 atoms = 2 1974 closed shells = 35 1975 open shells = 0 1976 charge = 0.00 1977 wavefunction = RHF 1978 input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 1979 output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 1980 use symmetry = T 1981 symmetry adapt = T 1982 1983 1984 Summary of "ao basis" -> "ao basis" (spherical) 1985 ------------------------------------------------------------------------------ 1986 Tag Description Shells Functions and Types 1987 ---------------- ------------------------------ ------ --------------------- 1988 br user specified 36 94 16s12p7d1f 1989 1990 1991 Symmetry analysis of basis 1992 -------------------------- 1993 1994 a1g 36 1995 a1u 0 1996 a2g 0 1997 a2u 36 1998 b1g 8 1999 b1u 8 2000 b2g 8 2001 b2u 8 2002 eg 42 2003 eu 42 2004 2005 2006 Forming initial guess at 35.5s 2007 2008 2009 Loading old vectors from job with title : 2010 2011 2012 2013 2014 Symmetry analysis of molecular orbitals - initial 2015 ------------------------------------------------- 2016 2017 Numbering of irreducible representations: 2018 2019 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 2020 6 b1u 7 b2g 8 b2u 9 eg 10 eu 2021 2022 Orbital symmetries: 2023 2024 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 2025 6 a1g 7 eg 8 eg 9 eu 10 eu 2026 11 a1g 12 a2u 13 a1g 14 a2u 15 eu 2027 16 eu 17 eg 18 eg 19 a1g 20 a2u 2028 21 eu 22 eu 23 eg 24 eg 25 b2u 2029 26 b1u 27 b1g 28 b2g 29 a1g 30 a2u 2030 31 eu 32 eu 33 a1g 34 eg 35 eg 2031 36 a2u 37 a1g 38 a2u 39 eu 40 eu 2032 41 a1g 42 eg 43 eg 44 a2u 45 a1g 2033 2034 2035 Starting SCF solution at 35.6s 2036 2037 2038 2039 ---------------------------------------------- 2040 Quadratically convergent ROHF 2041 2042 Convergence threshold : 1.000E-08 2043 Maximum no. of iterations : 30 2044 Final Fock-matrix accuracy: 1.000E-10 2045 ---------------------------------------------- 2046 2047 2048 Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.aoints.0 2049 Record size in doubles = 65536 No. of integs per rec = 43688 2050 Max. records in memory = 100 Max. records in file = 20851 2051 No. of bits per label = 8 No. of bits per value = 64 2052 2053 2054 #quartets = 1.249D+06 #integrals = 8.528D+06 #direct = 0.0% #cached =100.0% 2055 2056 2057File balance: exchanges= 2 moved= 3 time= 0.0 2058 2059 2060 iter energy gnorm gmax time 2061 ----- ------------------- --------- --------- -------- 2062 1 -5208.3562932293 4.32D-03 1.83D-03 36.9 2063 2 -5208.3562943747 1.39D-05 4.49D-06 38.0 2064 3 -5208.3562943747 6.76D-07 4.83D-07 39.4 2065 4 -5208.3562943747 1.42D-10 4.77D-11 40.1 2066 2067 2068 Final RHF results 2069 ------------------ 2070 2071 Total SCF energy = -5208.356294374698 2072 One-electron energy = -7676.337660020594 2073 Two-electron energy = 2251.360280156714 2074 Nuclear repulsion energy = 216.621085489181 2075 2076 Time for solution = 5.9s 2077 2078 2079 2080 Symmetry analysis of molecular orbitals - final 2081 ----------------------------------------------- 2082 2083 Numbering of irreducible representations: 2084 2085 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 2086 6 b1u 7 b2g 8 b2u 9 eg 10 eu 2087 2088 Orbital symmetries: 2089 2090 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 2091 6 a1g 7 eg 8 eg 9 eu 10 eu 2092 11 a1g 12 a2u 13 a1g 14 a2u 15 eu 2093 16 eu 17 eg 18 eg 19 a1g 20 a2u 2094 21 eu 22 eu 23 eg 24 eg 25 b2u 2095 26 b1u 27 b2g 28 b1g 29 a1g 30 a2u 2096 31 eu 32 eu 33 a1g 34 eg 35 eg 2097 36 a2u 37 a1g 38 a2u 39 eu 40 eu 2098 41 a1g 42 eg 43 eg 44 a2u 45 a1g 2099 2100 Final eigenvalues 2101 ----------------- 2102 2103 1 2104 1 -498.1700 2105 2 -498.1700 2106 3 -67.1232 2107 4 -67.1232 2108 5 -59.0330 2109 6 -59.0330 2110 7 -59.0304 2111 8 -59.0304 2112 9 -59.0304 2113 10 -59.0304 2114 11 -10.2235 2115 12 -10.2235 2116 13 -7.5845 2117 14 -7.5845 2118 15 -7.5732 2119 16 -7.5732 2120 17 -7.5732 2121 18 -7.5732 2122 19 -3.1886 2123 20 -3.1883 2124 21 -3.1835 2125 22 -3.1835 2126 23 -3.1834 2127 24 -3.1834 2128 25 -3.1685 2129 26 -3.1685 2130 27 -3.1685 2131 28 -3.1685 2132 29 -1.0572 2133 30 -1.0191 2134 31 -0.4693 2135 32 -0.4693 2136 33 -0.4438 2137 34 -0.4412 2138 35 -0.4412 2139 36 -0.1248 2140 37 0.0314 2141 38 0.0431 2142 39 0.1175 2143 40 0.1175 2144 41 0.1339 2145 42 0.1388 2146 43 0.1388 2147 44 0.1607 2148 45 0.1707 2149 2150 ROHF Final Molecular Orbital Analysis 2151 ------------------------------------- 2152 2153 Vector 26 Occ=2.000000D+00 E=-3.168468D+00 Symmetry=b1u 2154 MO Center= 5.9D-14, 4.0D-13, 2.2D-16, r^2= 2.4D+00 2155 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2156 ----- ------------ --------------- ----- ------------ --------------- 2157 68 0.348226 1 Br d -2 162 -0.348226 2 Br d -2 2158 63 0.258576 1 Br d -2 157 -0.258576 2 Br d -2 2159 73 0.187007 1 Br d -2 167 -0.187007 2 Br d -2 2160 2161 Vector 27 Occ=2.000000D+00 E=-3.168465D+00 Symmetry=b2g 2162 MO Center= -6.5D-14, 5.7D-14, -4.4D-16, r^2= 2.4D+00 2163 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2164 ----- ------------ --------------- ----- ------------ --------------- 2165 162 0.348222 2 Br d -2 68 0.348222 1 Br d -2 2166 157 0.258577 2 Br d -2 63 0.258577 1 Br d -2 2167 167 0.187017 2 Br d -2 73 0.187017 1 Br d -2 2168 2169 Vector 28 Occ=2.000000D+00 E=-3.168465D+00 Symmetry=b1g 2170 MO Center= 3.0D-13, -4.0D-13, -2.2D-16, r^2= 2.4D+00 2171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2172 ----- ------------ --------------- ----- ------------ --------------- 2173 166 0.348222 2 Br d 2 72 0.348222 1 Br d 2 2174 161 0.258577 2 Br d 2 67 0.258577 1 Br d 2 2175 171 0.187017 2 Br d 2 77 0.187017 1 Br d 2 2176 2177 Vector 29 Occ=2.000000D+00 E=-1.057202D+00 Symmetry=a1g 2178 MO Center= 5.6D-15, -3.8D-15, 1.4D-14, r^2= 3.0D+00 2179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2180 ----- ------------ --------------- ----- ------------ --------------- 2181 107 0.507208 2 Br s 13 0.507208 1 Br s 2182 12 -0.341083 1 Br s 106 -0.341083 2 Br s 2183 14 0.336556 1 Br s 108 0.336556 2 Br s 2184 105 -0.182644 2 Br s 11 -0.182644 1 Br s 2185 2186 Vector 30 Occ=2.000000D+00 E=-1.019057D+00 Symmetry=a2u 2187 MO Center= 1.2D-14, 9.3D-15, 1.5D-14, r^2= 3.4D+00 2188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2189 ----- ------------ --------------- ----- ------------ --------------- 2190 13 0.532721 1 Br s 107 -0.532721 2 Br s 2191 12 -0.352412 1 Br s 106 0.352412 2 Br s 2192 108 -0.337786 2 Br s 14 0.337786 1 Br s 2193 11 -0.188205 1 Br s 105 0.188205 2 Br s 2194 2195 Vector 31 Occ=2.000000D+00 E=-4.693498D-01 Symmetry=eu 2196 MO Center= -1.1D-14, 5.0D-15, -6.1D-15, r^2= 3.6D+00 2197 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2198 ----- ------------ --------------- ----- ------------ --------------- 2199 45 0.397857 1 Br py 139 0.397857 2 Br py 2200 48 0.341907 1 Br py 142 0.341907 2 Br py 2201 2202 Vector 32 Occ=2.000000D+00 E=-4.693498D-01 Symmetry=eu 2203 MO Center= 1.7D-14, -2.4D-15, -7.8D-16, r^2= 3.6D+00 2204 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2205 ----- ------------ --------------- ----- ------------ --------------- 2206 44 0.397857 1 Br px 138 0.397857 2 Br px 2207 47 0.341907 1 Br px 141 0.341907 2 Br px 2208 2209 Vector 33 Occ=2.000000D+00 E=-4.438204D-01 Symmetry=a1g 2210 MO Center= -9.5D-15, 1.4D-14, -1.0D-14, r^2= 3.4D+00 2211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2212 ----- ------------ --------------- ----- ------------ --------------- 2213 140 0.364299 2 Br pz 46 -0.364299 1 Br pz 2214 49 -0.350326 1 Br pz 143 0.350326 2 Br pz 2215 2216 Vector 34 Occ=2.000000D+00 E=-4.412254D-01 Symmetry=eg 2217 MO Center= -2.5D-15, 4.6D-15, 4.3D-15, r^2= 3.8D+00 2218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2219 ----- ------------ --------------- ----- ------------ --------------- 2220 139 -0.423285 2 Br py 45 0.423285 1 Br py 2221 142 -0.366681 2 Br py 48 0.366681 1 Br py 2222 133 0.158858 2 Br py 39 -0.158858 1 Br py 2223 2224 Vector 35 Occ=2.000000D+00 E=-4.412254D-01 Symmetry=eg 2225 MO Center= 2.3D-14, 1.7D-14, -1.1D-15, r^2= 3.8D+00 2226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2227 ----- ------------ --------------- ----- ------------ --------------- 2228 138 0.423285 2 Br px 44 -0.423285 1 Br px 2229 141 0.366681 2 Br px 47 -0.366681 1 Br px 2230 132 -0.158858 2 Br px 38 0.158858 1 Br px 2231 2232 Vector 36 Occ=0.000000D+00 E=-1.247539D-01 Symmetry=a2u 2233 MO Center= 6.8D-14, 3.9D-13, 2.7D-12, r^2= 4.6D+00 2234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2235 ----- ------------ --------------- ----- ------------ --------------- 2236 49 0.430291 1 Br pz 143 0.430291 2 Br pz 2237 140 0.405821 2 Br pz 46 0.405821 1 Br pz 2238 146 0.165715 2 Br pz 52 0.165715 1 Br pz 2239 134 -0.156286 2 Br pz 40 -0.156286 1 Br pz 2240 2241 Vector 37 Occ=0.000000D+00 E= 3.136866D-02 Symmetry=a1g 2242 MO Center= -1.5D-15, 1.4D-15, -2.5D-14, r^2= 2.2D+01 2243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2244 ----- ------------ --------------- ----- ------------ --------------- 2245 110 1.207052 2 Br s 16 1.207052 1 Br s 2246 109 -0.868308 2 Br s 15 -0.868308 1 Br s 2247 2248 Vector 38 Occ=0.000000D+00 E= 4.314586D-02 Symmetry=a2u 2249 MO Center= 8.5D-15, 7.8D-15, 6.2D-15, r^2= 2.9D+01 2250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2251 ----- ------------ --------------- ----- ------------ --------------- 2252 16 2.759820 1 Br s 110 -2.759820 2 Br s 2253 15 -1.064985 1 Br s 109 1.064985 2 Br s 2254 52 -0.265827 1 Br pz 146 -0.265827 2 Br pz 2255 2256 Vector 39 Occ=0.000000D+00 E= 1.174507D-01 Symmetry=eu 2257 MO Center= -5.9D-16, -2.2D-15, -2.7D-15, r^2= 1.3D+01 2258 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2259 ----- ------------ --------------- ----- ------------ --------------- 2260 51 0.721880 1 Br py 145 0.721880 2 Br py 2261 48 -0.392211 1 Br py 142 -0.392211 2 Br py 2262 2263 Vector 40 Occ=0.000000D+00 E= 1.174507D-01 Symmetry=eu 2264 MO Center= 7.5D-16, 4.6D-17, -5.6D-16, r^2= 1.3D+01 2265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2266 ----- ------------ --------------- ----- ------------ --------------- 2267 50 0.721880 1 Br px 144 0.721880 2 Br px 2268 141 -0.392211 2 Br px 47 -0.392211 1 Br px 2269 2270 Vector 41 Occ=0.000000D+00 E= 1.339059D-01 Symmetry=a1g 2271 MO Center= 4.7D-15, -4.7D-15, -8.3D-13, r^2= 1.6D+01 2272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2273 ----- ------------ --------------- ----- ------------ --------------- 2274 15 1.165245 1 Br s 109 1.165245 2 Br s 2275 146 -0.974529 2 Br pz 52 0.974529 1 Br pz 2276 110 -0.707804 2 Br s 16 -0.707804 1 Br s 2277 49 -0.382918 1 Br pz 143 0.382918 2 Br pz 2278 108 -0.161365 2 Br s 14 -0.161365 1 Br s 2279 2280 Vector 42 Occ=0.000000D+00 E= 1.387683D-01 Symmetry=eg 2281 MO Center= 1.1D-13, -1.3D-13, -4.4D-15, r^2= 1.6D+01 2282 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2283 ----- ------------ --------------- ----- ------------ --------------- 2284 51 0.979534 1 Br py 145 -0.979534 2 Br py 2285 144 0.781260 2 Br px 50 -0.781260 1 Br px 2286 48 -0.301861 1 Br py 142 0.301861 2 Br py 2287 141 -0.240759 2 Br px 47 0.240759 1 Br px 2288 2289 Vector 43 Occ=0.000000D+00 E= 1.387683D-01 Symmetry=eg 2290 MO Center= -5.2D-14, -3.8D-14, 6.7D-16, r^2= 1.6D+01 2291 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2292 ----- ------------ --------------- ----- ------------ --------------- 2293 50 0.979534 1 Br px 144 -0.979534 2 Br px 2294 51 0.781260 1 Br py 145 -0.781260 2 Br py 2295 47 -0.301861 1 Br px 141 0.301861 2 Br px 2296 48 -0.240759 1 Br py 142 0.240759 2 Br py 2297 2298 Vector 44 Occ=0.000000D+00 E= 1.607302D-01 Symmetry=a2u 2299 MO Center= 1.1D-14, 2.5D-15, 3.2D-14, r^2= 2.2D+01 2300 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2301 ----- ------------ --------------- ----- ------------ --------------- 2302 52 3.464836 1 Br pz 146 3.464836 2 Br pz 2303 16 -2.835100 1 Br s 110 2.835100 2 Br s 2304 109 2.171030 2 Br s 15 -2.171030 1 Br s 2305 49 -0.294334 1 Br pz 143 -0.294334 2 Br pz 2306 179 0.217285 2 Br d 0 85 -0.217285 1 Br d 0 2307 2308 Vector 45 Occ=0.000000D+00 E= 1.707032D-01 Symmetry=a1g 2309 MO Center= 6.6D-15, -5.8D-15, 9.8D-14, r^2= 1.4D+01 2310 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2311 ----- ------------ --------------- ----- ------------ --------------- 2312 109 2.132284 2 Br s 15 2.132284 1 Br s 2313 16 -1.292487 1 Br s 110 -1.292487 2 Br s 2314 14 -0.922284 1 Br s 108 -0.922284 2 Br s 2315 49 0.177476 1 Br pz 143 -0.177476 2 Br pz 2316 146 0.161531 2 Br pz 52 -0.161531 1 Br pz 2317 2318 Vector 46 Occ=0.000000D+00 E= 1.952360D-01 Symmetry=a2u 2319 MO Center= 2.1D-14, 1.7D-14, 3.1D-14, r^2= 1.5D+01 2320 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2321 ----- ------------ --------------- ----- ------------ --------------- 2322 15 4.330097 1 Br s 109 -4.330097 2 Br s 2323 16 -1.627674 1 Br s 110 1.627674 2 Br s 2324 146 -1.244670 2 Br pz 52 -1.244670 1 Br pz 2325 108 0.966834 2 Br s 14 -0.966834 1 Br s 2326 143 -0.258380 2 Br pz 49 -0.258380 1 Br pz 2327 2328 Vector 47 Occ=0.000000D+00 E= 2.761268D-01 Symmetry=eu 2329 MO Center= 1.0D-12, 1.8D-13, -2.4D-13, r^2= 5.4D+00 2330 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2331 ----- ------------ --------------- ----- ------------ --------------- 2332 180 0.560411 2 Br d 1 86 -0.560411 1 Br d 1 2333 2334 Vector 48 Occ=0.000000D+00 E= 2.761268D-01 Symmetry=eu 2335 MO Center= 3.4D-13, -1.1D-12, 1.7D-12, r^2= 5.4D+00 2336 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2337 ----- ------------ --------------- ----- ------------ --------------- 2338 84 0.560411 1 Br d -1 178 -0.560411 2 Br d -1 2339 2340 Vector 49 Occ=0.000000D+00 E= 2.934623D-01 Symmetry=b1g 2341 MO Center= -1.0D-14, -3.6D-13, 0.0D+00, r^2= 5.7D+00 2342 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2343 ----- ------------ --------------- ----- ------------ --------------- 2344 87 0.662571 1 Br d 2 181 0.662571 2 Br d 2 2345 2346 Vector 50 Occ=0.000000D+00 E= 2.934623D-01 Symmetry=b2g 2347 MO Center= -2.4D-16, 4.6D-14, 4.4D-16, r^2= 5.7D+00 2348 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2349 ----- ------------ --------------- ----- ------------ --------------- 2350 83 0.662571 1 Br d -2 177 0.662571 2 Br d -2 2351 2352 Vector 51 Occ=0.000000D+00 E= 3.516713D-01 Symmetry=b2u 2353 MO Center= -4.0D-15, 4.3D-15, 3.3D-16, r^2= 6.2D+00 2354 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2355 ----- ------------ --------------- ----- ------------ --------------- 2356 87 0.736613 1 Br d 2 181 -0.736613 2 Br d 2 2357 2358 Vector 52 Occ=0.000000D+00 E= 3.516713D-01 Symmetry=b1u 2359 MO Center= -1.8D-16, -6.8D-15, -5.6D-16, r^2= 6.2D+00 2360 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2361 ----- ------------ --------------- ----- ------------ --------------- 2362 177 -0.736613 2 Br d -2 83 0.736613 1 Br d -2 2363 2364 Vector 53 Occ=0.000000D+00 E= 3.758505D-01 Symmetry=a1g 2365 MO Center= -1.4D-12, 1.2D-12, -4.9D-12, r^2= 7.1D+00 2366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2367 ----- ------------ --------------- ----- ------------ --------------- 2368 85 0.678316 1 Br d 0 179 0.678316 2 Br d 0 2369 52 -0.518271 1 Br pz 146 0.518271 2 Br pz 2370 143 -0.449451 2 Br pz 49 0.449451 1 Br pz 2371 109 -0.184823 2 Br s 15 -0.184823 1 Br s 2372 14 -0.183733 1 Br s 108 -0.183733 2 Br s 2373 2374 Vector 54 Occ=0.000000D+00 E= 4.407124D-01 Symmetry=eg 2375 MO Center= 4.2D-15, -3.1D-14, 4.1D-13, r^2= 7.7D+00 2376 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2377 ----- ------------ --------------- ----- ------------ --------------- 2378 86 0.956375 1 Br d 1 180 0.956375 2 Br d 1 2379 144 -0.489282 2 Br px 50 0.489282 1 Br px 2380 178 0.257135 2 Br d -1 84 0.257135 1 Br d -1 2381 2382 Vector 55 Occ=0.000000D+00 E= 4.407124D-01 Symmetry=eg 2383 MO Center= -4.7D-14, -1.1D-13, -2.5D-12, r^2= 7.7D+00 2384 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2385 ----- ------------ --------------- ----- ------------ --------------- 2386 178 0.956375 2 Br d -1 84 0.956375 1 Br d -1 2387 145 0.489282 2 Br py 51 -0.489282 1 Br py 2388 180 -0.257135 2 Br d 1 86 -0.257135 1 Br d 1 2389 2390 Vector 56 Occ=0.000000D+00 E= 4.649534D-01 Symmetry=a2u 2391 MO Center= -1.1D-13, -2.1D-13, -2.1D-12, r^2= 1.0D+01 2392 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2393 ----- ------------ --------------- ----- ------------ --------------- 2394 15 3.739382 1 Br s 109 -3.739382 2 Br s 2395 146 -2.479879 2 Br pz 52 -2.479879 1 Br pz 2396 179 -1.389849 2 Br d 0 85 1.389849 1 Br d 0 2397 110 -0.529549 2 Br s 16 0.529549 1 Br s 2398 49 -0.500312 1 Br pz 143 -0.500312 2 Br pz 2399 2400 Vector 57 Occ=0.000000D+00 E= 7.685858D-01 Symmetry=eu 2401 MO Center= 2.1D-16, 5.4D-16, 2.1D-13, r^2= 6.1D+00 2402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2403 ----- ------------ --------------- ----- ------------ --------------- 2404 48 1.159647 1 Br py 142 1.159647 2 Br py 2405 45 -1.032582 1 Br py 139 -1.032582 2 Br py 2406 51 -0.372510 1 Br py 145 -0.372510 2 Br py 2407 2408 2409 center of mass 2410 -------------- 2411 x = 0.00000000 y = 0.00000000 z = 0.00000000 2412 2413 moments of inertia (a.u.) 2414 ------------------ 2415 1261.881134750704 0.000000000000 0.000000000000 2416 0.000000000000 1261.881134750704 0.000000000000 2417 0.000000000000 0.000000000000 0.000000000000 2418 2419 Mulliken analysis of the total density 2420 -------------------------------------- 2421 2422 Atom Charge Shell Charges 2423 ----------- ------ ------------------------------------------------------- 2424 1 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 2425 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 2426 2 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 2427 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 2428 2429 Multipole analysis of the density wrt the origin 2430 ------------------------------------------------ 2431 2432 L x y z total open nuclear 2433 - - - - ----- ---- ------- 2434 0 0 0 0 0.000000 0.000000 70.000000 2435 2436 1 1 0 0 0.000000 0.000000 0.000000 2437 1 0 1 0 0.000000 0.000000 0.000000 2438 1 0 0 1 0.000000 0.000000 0.000000 2439 2440 2 2 0 0 -28.144553 0.000000 0.000000 2441 2 1 1 0 0.000000 0.000000 0.000000 2442 2 1 0 1 0.000000 0.000000 0.000000 2443 2 0 2 0 -28.144553 0.000000 0.000000 2444 2 0 1 1 0.000000 0.000000 0.000000 2445 2 0 0 2 -22.430917 0.000000 559.640029 2446 2447 2448 Parallel integral file used 196 records with 0 large values 2449 2450 step 1 -1 -5208.35629437 2451 NWChem SCF Module 2452 ----------------- 2453 2454 2455 2456 ao basis = "ao basis" 2457 functions = 188 2458 atoms = 2 2459 closed shells = 35 2460 open shells = 0 2461 charge = 0.00 2462 wavefunction = RHF 2463 input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 2464 output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 2465 use symmetry = T 2466 symmetry adapt = T 2467 2468 2469 Summary of "ao basis" -> "ao basis" (spherical) 2470 ------------------------------------------------------------------------------ 2471 Tag Description Shells Functions and Types 2472 ---------------- ------------------------------ ------ --------------------- 2473 br user specified 36 94 16s12p7d1f 2474 2475 2476 Symmetry analysis of basis 2477 -------------------------- 2478 2479 a1g 36 2480 a1u 0 2481 a2g 0 2482 a2u 36 2483 b1g 8 2484 b1u 8 2485 b2g 8 2486 b2u 8 2487 eg 42 2488 eu 42 2489 2490 2491 Forming initial guess at 42.4s 2492 2493 2494 Loading old vectors from job with title : 2495 2496 2497 2498 2499 Symmetry analysis of molecular orbitals - initial 2500 ------------------------------------------------- 2501 2502 Numbering of irreducible representations: 2503 2504 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 2505 6 b1u 7 b2g 8 b2u 9 eg 10 eu 2506 2507 Orbital symmetries: 2508 2509 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 2510 6 a1g 7 eg 8 eg 9 eu 10 eu 2511 11 a1g 12 a2u 13 a1g 14 a2u 15 eu 2512 16 eu 17 eg 18 eg 19 a1g 20 a2u 2513 21 eu 22 eu 23 eg 24 eg 25 b2u 2514 26 b1u 27 b1g 28 b2g 29 a1g 30 a2u 2515 31 eu 32 eu 33 a1g 34 eg 35 eg 2516 36 a2u 37 a1g 38 a2u 39 eu 40 eu 2517 41 a1g 42 eg 43 eg 44 a2u 45 a1g 2518 2519 2520 Starting SCF solution at 42.5s 2521 2522 2523 2524 ---------------------------------------------- 2525 Quadratically convergent ROHF 2526 2527 Convergence threshold : 1.000E-08 2528 Maximum no. of iterations : 30 2529 Final Fock-matrix accuracy: 1.000E-10 2530 ---------------------------------------------- 2531 2532 2533 Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.aoints.0 2534 Record size in doubles = 65536 No. of integs per rec = 43688 2535 Max. records in memory = 100 Max. records in file = 20851 2536 No. of bits per label = 8 No. of bits per value = 64 2537 2538 2539 #quartets = 1.249D+06 #integrals = 8.543D+06 #direct = 0.0% #cached =100.0% 2540 2541 2542File balance: exchanges= 0 moved= 0 time= 0.0 2543 2544 2545 iter energy gnorm gmax time 2546 ----- ------------------- --------- --------- -------- 2547 1 -5208.3571908793 8.68D-03 3.67D-03 43.6 2548 2 -5208.3571955105 2.81D-05 9.09D-06 44.7 2549 3 -5208.3571955106 7.51D-07 5.05D-07 46.0 2550 4 -5208.3571955106 2.49D-10 1.00D-10 46.8 2551 2552 2553 Final RHF results 2554 ------------------ 2555 2556 Total SCF energy = -5208.357195510585 2557 One-electron energy = -7677.428289675771 2558 Two-electron energy = 2251.906923672836 2559 Nuclear repulsion energy = 217.164170492350 2560 2561 Time for solution = 5.8s 2562 2563 2564 2565 Symmetry analysis of molecular orbitals - final 2566 ----------------------------------------------- 2567 2568 Numbering of irreducible representations: 2569 2570 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 2571 6 b1u 7 b2g 8 b2u 9 eg 10 eu 2572 2573 Orbital symmetries: 2574 2575 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 2576 6 a1g 7 eg 8 eg 9 eu 10 eu 2577 11 a1g 12 a2u 13 a1g 14 a2u 15 eu 2578 16 eu 17 eg 18 eg 19 a1g 20 a2u 2579 21 eu 22 eu 23 eg 24 eg 25 b1u 2580 26 b2u 27 b2g 28 b1g 29 a1g 30 a2u 2581 31 eu 32 eu 33 a1g 34 eg 35 eg 2582 36 a2u 37 a1g 38 a2u 39 eu 40 eu 2583 41 a1g 42 eg 43 eg 44 a2u 45 a1g 2584 2585 Final eigenvalues 2586 ----------------- 2587 2588 1 2589 1 -498.1699 2590 2 -498.1699 2591 3 -67.1232 2592 4 -67.1232 2593 5 -59.0330 2594 6 -59.0330 2595 7 -59.0303 2596 8 -59.0303 2597 9 -59.0303 2598 10 -59.0303 2599 11 -10.2234 2600 12 -10.2234 2601 13 -7.5844 2602 14 -7.5844 2603 15 -7.5731 2604 16 -7.5731 2605 17 -7.5731 2606 18 -7.5731 2607 19 -3.1885 2608 20 -3.1882 2609 21 -3.1834 2610 22 -3.1834 2611 23 -3.1833 2612 24 -3.1833 2613 25 -3.1684 2614 26 -3.1684 2615 27 -3.1684 2616 28 -3.1684 2617 29 -1.0575 2618 30 -1.0188 2619 31 -0.4695 2620 32 -0.4695 2621 33 -0.4446 2622 34 -0.4410 2623 35 -0.4410 2624 36 -0.1239 2625 37 0.0314 2626 38 0.0432 2627 39 0.1175 2628 40 0.1175 2629 41 0.1338 2630 42 0.1388 2631 43 0.1388 2632 44 0.1608 2633 45 0.1707 2634 2635 ROHF Final Molecular Orbital Analysis 2636 ------------------------------------- 2637 2638 Vector 26 Occ=2.000000D+00 E=-3.168402D+00 Symmetry=b2u 2639 MO Center= 1.9D-13, -1.1D-13, 5.6D-16, r^2= 2.3D+00 2640 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2641 ----- ------------ --------------- ----- ------------ --------------- 2642 72 0.348225 1 Br d 2 166 -0.348225 2 Br d 2 2643 67 0.258576 1 Br d 2 161 -0.258576 2 Br d 2 2644 77 0.187008 1 Br d 2 171 -0.187008 2 Br d 2 2645 2646 Vector 27 Occ=2.000000D+00 E=-3.168399D+00 Symmetry=b2g 2647 MO Center= -4.8D-14, 6.3D-14, 0.0D+00, r^2= 2.3D+00 2648 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2649 ----- ------------ --------------- ----- ------------ --------------- 2650 68 0.348222 1 Br d -2 162 0.348222 2 Br d -2 2651 157 0.258577 2 Br d -2 63 0.258577 1 Br d -2 2652 73 0.187018 1 Br d -2 167 0.187018 2 Br d -2 2653 2654 Vector 28 Occ=2.000000D+00 E=-3.168399D+00 Symmetry=b1g 2655 MO Center= 2.6D-13, -2.9D-13, -2.2D-16, r^2= 2.3D+00 2656 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2657 ----- ------------ --------------- ----- ------------ --------------- 2658 166 0.348222 2 Br d 2 72 0.348222 1 Br d 2 2659 161 0.258577 2 Br d 2 67 0.258577 1 Br d 2 2660 171 0.187018 2 Br d 2 77 0.187018 1 Br d 2 2661 2662 Vector 29 Occ=2.000000D+00 E=-1.057500D+00 Symmetry=a1g 2663 MO Center= 5.7D-15, -3.8D-15, 1.4D-14, r^2= 3.0D+00 2664 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2665 ----- ------------ --------------- ----- ------------ --------------- 2666 107 0.506989 2 Br s 13 0.506989 1 Br s 2667 12 -0.340989 1 Br s 106 -0.340989 2 Br s 2668 14 0.336539 1 Br s 108 0.336539 2 Br s 2669 105 -0.182590 2 Br s 11 -0.182590 1 Br s 2670 2671 Vector 30 Occ=2.000000D+00 E=-1.018834D+00 Symmetry=a2u 2672 MO Center= 1.2D-14, 9.3D-15, 1.3D-14, r^2= 3.4D+00 2673 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2674 ----- ------------ --------------- ----- ------------ --------------- 2675 13 0.532760 1 Br s 107 -0.532760 2 Br s 2676 12 -0.352438 1 Br s 106 0.352438 2 Br s 2677 108 -0.337852 2 Br s 14 0.337852 1 Br s 2678 11 -0.188219 1 Br s 105 0.188219 2 Br s 2679 2680 Vector 31 Occ=2.000000D+00 E=-4.695140D-01 Symmetry=eu 2681 MO Center= 1.7D-14, -2.2D-15, -8.9D-16, r^2= 3.6D+00 2682 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2683 ----- ------------ --------------- ----- ------------ --------------- 2684 44 0.397697 1 Br px 138 0.397697 2 Br px 2685 47 0.341768 1 Br px 141 0.341768 2 Br px 2686 2687 Vector 32 Occ=2.000000D+00 E=-4.695140D-01 Symmetry=eu 2688 MO Center= -1.0D-14, 5.1D-15, -5.8D-15, r^2= 3.6D+00 2689 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2690 ----- ------------ --------------- ----- ------------ --------------- 2691 139 0.397697 2 Br py 45 0.397697 1 Br py 2692 48 0.341768 1 Br py 142 0.341768 2 Br py 2693 2694 Vector 33 Occ=2.000000D+00 E=-4.445933D-01 Symmetry=a1g 2695 MO Center= -8.3D-15, 1.3D-14, -1.1D-14, r^2= 3.4D+00 2696 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2697 ----- ------------ --------------- ----- ------------ --------------- 2698 140 0.364448 2 Br pz 46 -0.364448 1 Br pz 2699 143 0.349996 2 Br pz 49 -0.349996 1 Br pz 2700 2701 Vector 34 Occ=2.000000D+00 E=-4.410174D-01 Symmetry=eg 2702 MO Center= -1.9D-15, 4.7D-15, 4.9D-15, r^2= 3.8D+00 2703 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2704 ----- ------------ --------------- ----- ------------ --------------- 2705 45 -0.425134 1 Br py 139 0.425134 2 Br py 2706 142 0.368398 2 Br py 48 -0.368398 1 Br py 2707 133 -0.159555 2 Br py 39 0.159555 1 Br py 2708 2709 Vector 35 Occ=2.000000D+00 E=-4.410174D-01 Symmetry=eg 2710 MO Center= 2.3D-14, 1.7D-14, -4.4D-16, r^2= 3.8D+00 2711 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2712 ----- ------------ --------------- ----- ------------ --------------- 2713 44 -0.425134 1 Br px 138 0.425134 2 Br px 2714 47 -0.368398 1 Br px 141 0.368398 2 Br px 2715 38 0.159555 1 Br px 132 -0.159555 2 Br px 2716 2717 Vector 36 Occ=0.000000D+00 E=-1.239035D-01 Symmetry=a2u 2718 MO Center= 1.1D-13, 9.7D-14, 1.1D-13, r^2= 4.6D+00 2719 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2720 ----- ------------ --------------- ----- ------------ --------------- 2721 143 0.430758 2 Br pz 49 0.430758 1 Br pz 2722 46 0.405850 1 Br pz 140 0.405850 2 Br pz 2723 52 0.167220 1 Br pz 146 0.167220 2 Br pz 2724 134 -0.156285 2 Br pz 40 -0.156285 1 Br pz 2725 2726 Vector 37 Occ=0.000000D+00 E= 3.137901D-02 Symmetry=a1g 2727 MO Center= -1.6D-15, 1.4D-15, -1.0D-15, r^2= 2.2D+01 2728 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2729 ----- ------------ --------------- ----- ------------ --------------- 2730 110 1.206895 2 Br s 16 1.206895 1 Br s 2731 15 -0.868421 1 Br s 109 -0.868421 2 Br s 2732 2733 Vector 38 Occ=0.000000D+00 E= 4.316696D-02 Symmetry=a2u 2734 MO Center= 8.5D-15, 7.4D-15, 1.2D-14, r^2= 2.9D+01 2735 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2736 ----- ------------ --------------- ----- ------------ --------------- 2737 16 -2.765686 1 Br s 110 2.765686 2 Br s 2738 15 1.063975 1 Br s 109 -1.063975 2 Br s 2739 52 0.267649 1 Br pz 146 0.267649 2 Br pz 2740 2741 Vector 39 Occ=0.000000D+00 E= 1.174857D-01 Symmetry=eu 2742 MO Center= -4.6D-16, -1.0D-15, -1.7D-15, r^2= 1.3D+01 2743 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2744 ----- ------------ --------------- ----- ------------ --------------- 2745 51 0.720655 1 Br py 145 0.720655 2 Br py 2746 48 -0.391737 1 Br py 142 -0.391737 2 Br py 2747 2748 Vector 40 Occ=0.000000D+00 E= 1.174857D-01 Symmetry=eu 2749 MO Center= 7.4D-16, 1.7D-17, -2.2D-16, r^2= 1.3D+01 2750 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2751 ----- ------------ --------------- ----- ------------ --------------- 2752 50 0.720655 1 Br px 144 0.720655 2 Br px 2753 47 -0.391737 1 Br px 141 -0.391737 2 Br px 2754 2755 Vector 41 Occ=0.000000D+00 E= 1.338410D-01 Symmetry=a1g 2756 MO Center= 4.8D-15, -4.9D-15, 9.3D-15, r^2= 1.6D+01 2757 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2758 ----- ------------ --------------- ----- ------------ --------------- 2759 15 1.161601 1 Br s 109 1.161601 2 Br s 2760 146 -0.976544 2 Br pz 52 0.976544 1 Br pz 2761 16 -0.705638 1 Br s 110 -0.705638 2 Br s 2762 143 0.382497 2 Br pz 49 -0.382497 1 Br pz 2763 108 -0.159099 2 Br s 14 -0.159099 1 Br s 2764 2765 Vector 42 Occ=0.000000D+00 E= 1.387767D-01 Symmetry=eg 2766 MO Center= -2.3D-15, -1.8D-15, -4.7D-15, r^2= 1.6D+01 2767 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2768 ----- ------------ --------------- ----- ------------ --------------- 2769 145 1.248085 2 Br py 51 -1.248085 1 Br py 2770 142 -0.383765 2 Br py 48 0.383765 1 Br py 2771 2772 Vector 43 Occ=0.000000D+00 E= 1.387767D-01 Symmetry=eg 2773 MO Center= -5.9D-15, -6.2D-15, -1.6D-15, r^2= 1.6D+01 2774 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2775 ----- ------------ --------------- ----- ------------ --------------- 2776 50 1.248085 1 Br px 144 -1.248085 2 Br px 2777 141 0.383765 2 Br px 47 -0.383765 1 Br px 2778 2779 Vector 44 Occ=0.000000D+00 E= 1.607503D-01 Symmetry=a2u 2780 MO Center= 5.1D-15, 4.5D-15, 1.8D-15, r^2= 2.2D+01 2781 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2782 ----- ------------ --------------- ----- ------------ --------------- 2783 52 3.480985 1 Br pz 146 3.480985 2 Br pz 2784 16 -2.839892 1 Br s 110 2.839892 2 Br s 2785 109 2.209278 2 Br s 15 -2.209278 1 Br s 2786 49 -0.292500 1 Br pz 143 -0.292500 2 Br pz 2787 179 0.218558 2 Br d 0 85 -0.218558 1 Br d 0 2788 2789 Vector 45 Occ=0.000000D+00 E= 1.707112D-01 Symmetry=a1g 2790 MO Center= 6.6D-15, -5.7D-15, 1.8D-14, r^2= 1.4D+01 2791 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2792 ----- ------------ --------------- ----- ------------ --------------- 2793 15 2.134119 1 Br s 109 2.134119 2 Br s 2794 16 -1.293429 1 Br s 110 -1.293429 2 Br s 2795 14 -0.923348 1 Br s 108 -0.923348 2 Br s 2796 49 0.175592 1 Br pz 143 -0.175592 2 Br pz 2797 52 -0.159132 1 Br pz 146 0.159132 2 Br pz 2798 2799 Vector 46 Occ=0.000000D+00 E= 1.952660D-01 Symmetry=a2u 2800 MO Center= 2.1D-14, 1.7D-14, 2.4D-14, r^2= 1.5D+01 2801 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2802 ----- ------------ --------------- ----- ------------ --------------- 2803 15 4.349509 1 Br s 109 -4.349509 2 Br s 2804 16 -1.630601 1 Br s 110 1.630601 2 Br s 2805 52 -1.250258 1 Br pz 146 -1.250258 2 Br pz 2806 14 -0.965139 1 Br s 108 0.965139 2 Br s 2807 143 -0.262533 2 Br pz 49 -0.262533 1 Br pz 2808 2809 Vector 47 Occ=0.000000D+00 E= 2.762576D-01 Symmetry=eu 2810 MO Center= -2.1D-13, -6.2D-13, 2.3D-12, r^2= 5.4D+00 2811 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2812 ----- ------------ --------------- ----- ------------ --------------- 2813 84 0.564092 1 Br d -1 178 -0.564092 2 Br d -1 2814 2815 Vector 48 Occ=0.000000D+00 E= 2.762576D-01 Symmetry=eu 2816 MO Center= 1.6D-12, -2.6D-13, -7.8D-13, r^2= 5.4D+00 2817 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2818 ----- ------------ --------------- ----- ------------ --------------- 2819 180 0.564092 2 Br d 1 86 -0.564092 1 Br d 1 2820 2821 Vector 49 Occ=0.000000D+00 E= 2.933129D-01 Symmetry=b1g 2822 MO Center= -1.1D-14, -3.7D-13, 0.0D+00, r^2= 5.7D+00 2823 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2824 ----- ------------ --------------- ----- ------------ --------------- 2825 87 0.662120 1 Br d 2 181 0.662120 2 Br d 2 2826 2827 Vector 50 Occ=0.000000D+00 E= 2.933129D-01 Symmetry=b2g 2828 MO Center= -2.7D-16, 4.7D-14, 4.4D-16, r^2= 5.7D+00 2829 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2830 ----- ------------ --------------- ----- ------------ --------------- 2831 83 0.662120 1 Br d -2 177 0.662120 2 Br d -2 2832 2833 Vector 51 Occ=0.000000D+00 E= 3.519128D-01 Symmetry=b2u 2834 MO Center= -4.0D-15, 4.1D-15, 4.4D-16, r^2= 6.2D+00 2835 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2836 ----- ------------ --------------- ----- ------------ --------------- 2837 87 0.737202 1 Br d 2 181 -0.737202 2 Br d 2 2838 2839 Vector 52 Occ=0.000000D+00 E= 3.519128D-01 Symmetry=b1u 2840 MO Center= -2.6D-16, -6.9D-15, -5.6D-16, r^2= 6.2D+00 2841 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2842 ----- ------------ --------------- ----- ------------ --------------- 2843 177 0.737202 2 Br d -2 83 -0.737202 1 Br d -2 2844 2845 Vector 53 Occ=0.000000D+00 E= 3.764744D-01 Symmetry=a1g 2846 MO Center= -1.4D-12, 1.2D-12, -4.8D-12, r^2= 7.1D+00 2847 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2848 ----- ------------ --------------- ----- ------------ --------------- 2849 85 0.680758 1 Br d 0 179 0.680758 2 Br d 0 2850 52 -0.521601 1 Br pz 146 0.521601 2 Br pz 2851 143 -0.451933 2 Br pz 49 0.451933 1 Br pz 2852 14 -0.189862 1 Br s 108 -0.189862 2 Br s 2853 109 -0.180190 2 Br s 15 -0.180190 1 Br s 2854 2855 Vector 54 Occ=0.000000D+00 E= 4.412110D-01 Symmetry=eg 2856 MO Center= -1.8D-14, 7.4D-15, -2.4D-12, r^2= 7.7D+00 2857 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2858 ----- ------------ --------------- ----- ------------ --------------- 2859 178 0.932490 2 Br d -1 84 0.932490 1 Br d -1 2860 145 0.477785 2 Br py 51 -0.477785 1 Br py 2861 180 -0.342599 2 Br d 1 86 -0.342599 1 Br d 1 2862 50 -0.175539 1 Br px 144 0.175539 2 Br px 2863 2864 Vector 55 Occ=0.000000D+00 E= 4.412110D-01 Symmetry=eg 2865 MO Center= -8.7D-15, -2.4D-14, 3.5D-13, r^2= 7.7D+00 2866 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2867 ----- ------------ --------------- ----- ------------ --------------- 2868 86 0.932490 1 Br d 1 180 0.932490 2 Br d 1 2869 144 -0.477785 2 Br px 50 0.477785 1 Br px 2870 178 0.342599 2 Br d -1 84 0.342599 1 Br d -1 2871 145 0.175539 2 Br py 51 -0.175539 1 Br py 2872 2873 Vector 56 Occ=0.000000D+00 E= 4.650479D-01 Symmetry=a2u 2874 MO Center= -1.1D-13, -2.1D-13, -2.2D-12, r^2= 1.0D+01 2875 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2876 ----- ------------ --------------- ----- ------------ --------------- 2877 15 3.768697 1 Br s 109 -3.768697 2 Br s 2878 146 -2.489262 2 Br pz 52 -2.489262 1 Br pz 2879 179 -1.393048 2 Br d 0 85 1.393048 1 Br d 0 2880 110 -0.529457 2 Br s 16 0.529457 1 Br s 2881 49 -0.510590 1 Br pz 143 -0.510590 2 Br pz 2882 2883 Vector 57 Occ=0.000000D+00 E= 7.686212D-01 Symmetry=eu 2884 MO Center= 6.6D-15, -8.3D-15, 2.9D-13, r^2= 6.1D+00 2885 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 2886 ----- ------------ --------------- ----- ------------ --------------- 2887 48 1.148521 1 Br py 142 1.148521 2 Br py 2888 45 -1.022873 1 Br py 139 -1.022873 2 Br py 2889 51 -0.368815 1 Br py 145 -0.368815 2 Br py 2890 47 -0.165859 1 Br px 141 -0.165859 2 Br px 2891 2892 2893 center of mass 2894 -------------- 2895 x = 0.00000000 y = 0.00000000 z = 0.00000000 2896 2897 moments of inertia (a.u.) 2898 ------------------ 2899 1255.577592070020 0.000000000000 0.000000000000 2900 0.000000000000 1255.577592070020 0.000000000000 2901 0.000000000000 0.000000000000 0.000000000000 2902 2903 Mulliken analysis of the total density 2904 -------------------------------------- 2905 2906 Atom Charge Shell Charges 2907 ----------- ------ ------------------------------------------------------- 2908 1 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 2909 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 2910 2 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 2911 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 2912 2913 Multipole analysis of the density wrt the origin 2914 ------------------------------------------------ 2915 2916 L x y z total open nuclear 2917 - - - - ----- ---- ------- 2918 0 0 0 0 0.000000 0.000000 70.000000 2919 2920 1 1 0 0 0.000000 0.000000 0.000000 2921 1 0 1 0 0.000000 0.000000 0.000000 2922 1 0 0 1 0.000000 0.000000 0.000000 2923 2924 2 2 0 0 -28.141651 0.000000 0.000000 2925 2 1 1 0 0.000000 0.000000 0.000000 2926 2 1 0 1 0.000000 0.000000 0.000000 2927 2 0 2 0 -28.141651 0.000000 0.000000 2928 2 0 1 1 0.000000 0.000000 0.000000 2929 2 0 0 2 -22.439758 0.000000 556.844429 2930 2931 2932 Parallel integral file used 198 records with 0 large values 2933 2934 step 1 -2 -5208.35719551 2935 gradient 0.089715 (3pt was 0.089714) 2936 2937 2938 SCF ENERGY GRADIENTS 2939 2940 atom coordinates gradient 2941 x y z x y z 2942 1 br 0.000000 0.000000 2.834589 0.000000 0.000000 0.063438 2943 2 br 0.000000 0.000000 -2.834589 0.000000 0.000000 -0.063438 2944 2945 2946 2947 Deleting state for scf with suffix numg 2948 /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 2949 2950 2951 Task times cpu: 26.6s wall: 27.2s 2952 2953 2954 NWChem Input Module 2955 ------------------- 2956 2957 2958 2959Douglas-Kroll integrals are switched on ! 2960 2961Integrals for the no-pair equation with 2962Douglas-Kroll Hamiltonian correct to third order in the external potential 2963including cross-product terms will be computed. 2964 2965 NWChem SCF Module 2966 ----------------- 2967 2968 2969 2970 ao basis = "ao basis" 2971 functions = 188 2972 atoms = 2 2973 closed shells = 35 2974 open shells = 0 2975 charge = 0.00 2976 wavefunction = RHF 2977 input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 2978 output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs 2979 use symmetry = T 2980 symmetry adapt = T 2981 2982 2983 Summary of "ao basis" -> "ao basis" (spherical) 2984 ------------------------------------------------------------------------------ 2985 Tag Description Shells Functions and Types 2986 ---------------- ------------------------------ ------ --------------------- 2987 br user specified 36 94 16s12p7d1f 2988 2989 2990 Symmetry analysis of basis 2991 -------------------------- 2992 2993 a1g 36 2994 a1u 0 2995 a2g 0 2996 a2u 36 2997 b1g 8 2998 b1u 8 2999 b2g 8 3000 b2u 8 3001 eg 42 3002 eu 42 3003 3004 3005 Forming initial guess at 50.0s 3006 3007 3008 Loading old vectors from job with title : 3009 3010 3011 3012 3013 Symmetry analysis of molecular orbitals - initial 3014 ------------------------------------------------- 3015 3016 Numbering of irreducible representations: 3017 3018 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 3019 6 b1u 7 b2g 8 b2u 9 eg 10 eu 3020 3021 Orbital symmetries: 3022 3023 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 3024 6 a1g 7 eg 8 eg 9 eu 10 eu 3025 11 a1g 12 a2u 13 a1g 14 a2u 15 eu 3026 16 eu 17 eg 18 eg 19 a1g 20 a2u 3027 21 eu 22 eu 23 eg 24 eg 25 b2u 3028 26 b1u 27 b1g 28 b2g 29 a1g 30 a2u 3029 31 eu 32 eu 33 a1g 34 eg 35 eg 3030 36 a2u 37 a1g 38 a2u 39 eu 40 eu 3031 41 a1g 42 eg 43 eg 44 a2u 45 a1g 3032 3033 3034 Starting SCF solution at 50.1s 3035 3036 3037 3038 ---------------------------------------------- 3039 Quadratically convergent ROHF 3040 3041 Convergence threshold : 1.000E-08 3042 Maximum no. of iterations : 30 3043 Final Fock-matrix accuracy: 1.000E-10 3044 ---------------------------------------------- 3045 3046 3047 Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.aoints.0 3048 Record size in doubles = 65536 No. of integs per rec = 43688 3049 Max. records in memory = 100 Max. records in file = 20851 3050 No. of bits per label = 8 No. of bits per value = 64 3051 3052 3053 #quartets = 1.249D+06 #integrals = 8.512D+06 #direct = 0.0% #cached =100.0% 3054 3055 3056File balance: exchanges= 2 moved= 4 time= 0.0 3057 3058 3059 iter energy gnorm gmax time 3060 ----- ------------------- --------- --------- -------- 3061 1 -5208.5830741013 3.44D+00 1.40D+00 51.9 3062 2 -5208.5832859533 1.77D-02 5.13D-03 53.4 3063 3 -5208.5832863818 2.24D-04 5.31D-05 55.1 3064 4 -5208.5832863831 9.59D-07 5.83D-07 57.2 3065 5 -5208.5832863830 4.86D-10 1.25D-10 58.9 3066 3067 3068 Final RHF results 3069 ------------------ 3070 3071 Total SCF energy = -5208.583286383043 3072 One-electron energy = -7675.420202133475 3073 Two-electron energy = 2250.756205742222 3074 Nuclear repulsion energy = 216.080710008210 3075 3076 Time for solution = 10.5s 3077 3078 3079 3080 Symmetry analysis of molecular orbitals - final 3081 ----------------------------------------------- 3082 3083 Numbering of irreducible representations: 3084 3085 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 3086 6 b1u 7 b2g 8 b2u 9 eg 10 eu 3087 3088 Orbital symmetries: 3089 3090 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 3091 6 a1g 7 eg 8 eg 9 eu 10 eu 3092 11 a1g 12 a2u 13 a1g 14 a2u 15 eu 3093 16 eu 17 eg 18 eg 19 a1g 20 a2u 3094 21 eu 22 eu 23 eg 24 eg 25 b2u 3095 26 b1u 27 b1g 28 b2g 29 a1g 30 a2u 3096 31 eu 32 eu 33 a1g 34 eg 35 eg 3097 36 a2u 37 a1g 38 a2u 39 eu 40 eu 3098 41 a1g 42 eg 43 eg 44 a2u 45 a1g 3099 3100 Final eigenvalues 3101 ----------------- 3102 3103 1 3104 1 -498.2590 3105 2 -498.2590 3106 3 -67.1336 3107 4 -67.1336 3108 5 -59.0242 3109 6 -59.0242 3110 7 -59.0216 3111 8 -59.0216 3112 9 -59.0216 3113 10 -59.0216 3114 11 -10.2253 3115 12 -10.2253 3116 13 -7.5833 3117 14 -7.5833 3118 15 -7.5720 3119 16 -7.5720 3120 17 -7.5720 3121 18 -7.5720 3122 19 -3.1890 3123 20 -3.1887 3124 21 -3.1838 3125 22 -3.1838 3126 23 -3.1837 3127 24 -3.1837 3128 25 -3.1688 3129 26 -3.1688 3130 27 -3.1688 3131 28 -3.1688 3132 29 -1.0571 3133 30 -1.0195 3134 31 -0.4691 3135 32 -0.4691 3136 33 -0.4430 3137 34 -0.4414 3138 35 -0.4414 3139 36 -0.1255 3140 37 0.0314 3141 38 0.0431 3142 39 0.1174 3143 40 0.1174 3144 41 0.1340 3145 42 0.1388 3146 43 0.1388 3147 44 0.1607 3148 45 0.1707 3149 3150 ROHF Final Molecular Orbital Analysis 3151 ------------------------------------- 3152 3153 Vector 26 Occ=2.000000D+00 E=-3.168833D+00 Symmetry=b1u 3154 MO Center= 5.9D-14, 4.0D-13, 2.2D-16, r^2= 2.4D+00 3155 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3156 ----- ------------ --------------- ----- ------------ --------------- 3157 68 0.348227 1 Br d -2 162 -0.348227 2 Br d -2 3158 63 0.258584 1 Br d -2 157 -0.258584 2 Br d -2 3159 73 0.186994 1 Br d -2 167 -0.186994 2 Br d -2 3160 3161 Vector 27 Occ=2.000000D+00 E=-3.168830D+00 Symmetry=b1g 3162 MO Center= 3.0D-13, -4.0D-13, -7.8D-16, r^2= 2.4D+00 3163 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3164 ----- ------------ --------------- ----- ------------ --------------- 3165 166 0.348223 2 Br d 2 72 0.348223 1 Br d 2 3166 161 0.258585 2 Br d 2 67 0.258585 1 Br d 2 3167 171 0.187004 2 Br d 2 77 0.187004 1 Br d 2 3168 3169 Vector 28 Occ=2.000000D+00 E=-3.168830D+00 Symmetry=b2g 3170 MO Center= -6.5D-14, 5.7D-14, 0.0D+00, r^2= 2.4D+00 3171 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3172 ----- ------------ --------------- ----- ------------ --------------- 3173 68 0.348223 1 Br d -2 162 0.348223 2 Br d -2 3174 157 0.258585 2 Br d -2 63 0.258585 1 Br d -2 3175 73 0.187004 1 Br d -2 167 0.187004 2 Br d -2 3176 3177 Vector 29 Occ=2.000000D+00 E=-1.057124D+00 Symmetry=a1g 3178 MO Center= 5.5D-15, -3.7D-15, 1.3D-14, r^2= 3.0D+00 3179 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3180 ----- ------------ --------------- ----- ------------ --------------- 3181 107 0.507576 2 Br s 13 0.507576 1 Br s 3182 106 -0.341085 2 Br s 12 -0.341085 1 Br s 3183 14 0.336422 1 Br s 108 0.336422 2 Br s 3184 105 -0.182807 2 Br s 11 -0.182807 1 Br s 3185 3186 Vector 30 Occ=2.000000D+00 E=-1.019506D+00 Symmetry=a2u 3187 MO Center= 1.2D-14, 9.3D-15, 1.4D-14, r^2= 3.4D+00 3188 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3189 ----- ------------ --------------- ----- ------------ --------------- 3190 13 0.532838 1 Br s 107 -0.532838 2 Br s 3191 12 -0.352290 1 Br s 106 0.352290 2 Br s 3192 108 -0.337557 2 Br s 14 0.337557 1 Br s 3193 11 -0.188301 1 Br s 105 0.188301 2 Br s 3194 3195 Vector 31 Occ=2.000000D+00 E=-4.691245D-01 Symmetry=eu 3196 MO Center= 1.9D-14, -3.1D-15, -7.8D-16, r^2= 3.6D+00 3197 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3198 ----- ------------ --------------- ----- ------------ --------------- 3199 44 0.392791 1 Br px 138 0.392791 2 Br px 3200 47 0.337646 1 Br px 141 0.337646 2 Br px 3201 3202 Vector 32 Occ=2.000000D+00 E=-4.691245D-01 Symmetry=eu 3203 MO Center= -1.2D-14, 5.6D-15, -6.2D-15, r^2= 3.6D+00 3204 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3205 ----- ------------ --------------- ----- ------------ --------------- 3206 45 0.392791 1 Br py 139 0.392791 2 Br py 3207 48 0.337646 1 Br py 142 0.337646 2 Br py 3208 3209 Vector 33 Occ=2.000000D+00 E=-4.430104D-01 Symmetry=a1g 3210 MO Center= -1.0D-14, 1.5D-14, -1.3D-14, r^2= 3.4D+00 3211 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3212 ----- ------------ --------------- ----- ------------ --------------- 3213 46 0.364110 1 Br pz 140 -0.364110 2 Br pz 3214 143 -0.350693 2 Br pz 49 0.350693 1 Br pz 3215 3216 Vector 34 Occ=2.000000D+00 E=-4.413608D-01 Symmetry=eg 3217 MO Center= -2.6D-15, 4.6D-15, 4.9D-15, r^2= 3.8D+00 3218 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3219 ----- ------------ --------------- ----- ------------ --------------- 3220 45 0.422827 1 Br py 139 -0.422827 2 Br py 3221 142 -0.366274 2 Br py 48 0.366274 1 Br py 3222 39 -0.158692 1 Br py 133 0.158692 2 Br py 3223 3224 Vector 35 Occ=2.000000D+00 E=-4.413608D-01 Symmetry=eg 3225 MO Center= 2.3D-14, 1.6D-14, -7.8D-16, r^2= 3.8D+00 3226 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3227 ----- ------------ --------------- ----- ------------ --------------- 3228 44 -0.422827 1 Br px 138 0.422827 2 Br px 3229 47 -0.366274 1 Br px 141 0.366274 2 Br px 3230 38 0.158692 1 Br px 132 -0.158692 2 Br px 3231 3232 Vector 36 Occ=0.000000D+00 E=-1.255438D-01 Symmetry=a2u 3233 MO Center= 1.1D-13, 9.6D-14, 1.1D-13, r^2= 4.6D+00 3234 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3235 ----- ------------ --------------- ----- ------------ --------------- 3236 143 0.429875 2 Br pz 49 0.429875 1 Br pz 3237 46 0.405729 1 Br pz 140 0.405729 2 Br pz 3238 52 0.164325 1 Br pz 146 0.164325 2 Br pz 3239 134 -0.156275 2 Br pz 40 -0.156275 1 Br pz 3240 3241 Vector 37 Occ=0.000000D+00 E= 3.135351D-02 Symmetry=a1g 3242 MO Center= -1.5D-15, 1.4D-15, -3.3D-15, r^2= 2.2D+01 3243 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3244 ----- ------------ --------------- ----- ------------ --------------- 3245 110 1.207097 2 Br s 16 1.207097 1 Br s 3246 15 -0.868019 1 Br s 109 -0.868019 2 Br s 3247 3248 Vector 38 Occ=0.000000D+00 E= 4.312505D-02 Symmetry=a2u 3249 MO Center= 8.4D-15, 7.2D-15, 3.1D-15, r^2= 2.9D+01 3250 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3251 ----- ------------ --------------- ----- ------------ --------------- 3252 110 2.753994 2 Br s 16 -2.753994 1 Br s 3253 109 -1.065907 2 Br s 15 1.065907 1 Br s 3254 52 0.264070 1 Br pz 146 0.264070 2 Br pz 3255 3256 Vector 39 Occ=0.000000D+00 E= 1.174226D-01 Symmetry=eu 3257 MO Center= -3.8D-16, -7.7D-16, -2.1D-15, r^2= 1.3D+01 3258 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3259 ----- ------------ --------------- ----- ------------ --------------- 3260 51 0.723761 1 Br py 145 0.723761 2 Br py 3261 142 -0.393085 2 Br py 48 -0.393085 1 Br py 3262 3263 Vector 40 Occ=0.000000D+00 E= 1.174226D-01 Symmetry=eu 3264 MO Center= 7.1D-16, 1.2D-16, -6.7D-16, r^2= 1.3D+01 3265 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3266 ----- ------------ --------------- ----- ------------ --------------- 3267 50 0.723761 1 Br px 144 0.723761 2 Br px 3268 141 -0.393085 2 Br px 47 -0.393085 1 Br px 3269 3270 Vector 41 Occ=0.000000D+00 E= 1.339672D-01 Symmetry=a1g 3271 MO Center= 4.8D-15, -4.8D-15, 1.1D-14, r^2= 1.6D+01 3272 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3273 ----- ------------ --------------- ----- ------------ --------------- 3274 15 1.169339 1 Br s 109 1.169339 2 Br s 3275 146 -0.972470 2 Br pz 52 0.972470 1 Br pz 3276 16 -0.710274 1 Br s 110 -0.710274 2 Br s 3277 49 -0.383301 1 Br pz 143 0.383301 2 Br pz 3278 108 -0.163775 2 Br s 14 -0.163775 1 Br s 3279 3280 Vector 42 Occ=0.000000D+00 E= 1.387638D-01 Symmetry=eg 3281 MO Center= -3.3D-15, -5.3D-15, -2.7D-15, r^2= 1.6D+01 3282 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3283 ----- ------------ --------------- ----- ------------ --------------- 3284 50 1.191166 1 Br px 144 -1.191166 2 Br px 3285 51 -0.381628 1 Br py 145 0.381628 2 Br py 3286 47 -0.367937 1 Br px 141 0.367937 2 Br px 3287 3288 Vector 43 Occ=0.000000D+00 E= 1.387638D-01 Symmetry=eg 3289 MO Center= -4.9D-15, -2.5D-15, -2.4D-15, r^2= 1.6D+01 3290 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3291 ----- ------------ --------------- ----- ------------ --------------- 3292 51 1.191166 1 Br py 145 -1.191166 2 Br py 3293 144 -0.381628 2 Br px 50 0.381628 1 Br px 3294 48 -0.367937 1 Br py 142 0.367937 2 Br py 3295 3296 Vector 44 Occ=0.000000D+00 E= 1.607131D-01 Symmetry=a2u 3297 MO Center= 5.1D-15, 4.5D-15, -2.2D-16, r^2= 2.2D+01 3298 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3299 ----- ------------ --------------- ----- ------------ --------------- 3300 146 3.448815 2 Br pz 52 3.448815 1 Br pz 3301 110 2.830324 2 Br s 16 -2.830324 1 Br s 3302 15 -2.133183 1 Br s 109 2.133183 2 Br s 3303 143 -0.296224 2 Br pz 49 -0.296224 1 Br pz 3304 179 0.216018 2 Br d 0 85 -0.216018 1 Br d 0 3305 3306 Vector 45 Occ=0.000000D+00 E= 1.706689D-01 Symmetry=a1g 3307 MO Center= 6.7D-15, -5.9D-15, 1.6D-14, r^2= 1.4D+01 3308 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3309 ----- ------------ --------------- ----- ------------ --------------- 3310 109 2.130118 2 Br s 15 2.130118 1 Br s 3311 16 -1.291419 1 Br s 110 -1.291419 2 Br s 3312 14 -0.920949 1 Br s 108 -0.920949 2 Br s 3313 49 0.179464 1 Br pz 143 -0.179464 2 Br pz 3314 146 0.164151 2 Br pz 52 -0.164151 1 Br pz 3315 3316 Vector 46 Occ=0.000000D+00 E= 1.951874D-01 Symmetry=a2u 3317 MO Center= 2.0D-14, 1.7D-14, 2.1D-14, r^2= 1.5D+01 3318 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3319 ----- ------------ --------------- ----- ------------ --------------- 3320 15 4.310621 1 Br s 109 -4.310621 2 Br s 3321 16 -1.624757 1 Br s 110 1.624757 2 Br s 3322 146 -1.239038 2 Br pz 52 -1.239038 1 Br pz 3323 14 -0.968295 1 Br s 108 0.968295 2 Br s 3324 49 -0.254266 1 Br pz 143 -0.254266 2 Br pz 3325 3326 Vector 47 Occ=0.000000D+00 E= 2.759770D-01 Symmetry=eu 3327 MO Center= 1.2D-12, 9.2D-14, -4.4D-13, r^2= 5.4D+00 3328 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3329 ----- ------------ --------------- ----- ------------ --------------- 3330 180 0.568806 2 Br d 1 86 -0.568806 1 Br d 1 3331 3332 Vector 48 Occ=0.000000D+00 E= 2.759770D-01 Symmetry=eu 3333 MO Center= 1.7D-13, -9.9D-13, 1.9D-12, r^2= 5.4D+00 3334 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3335 ----- ------------ --------------- ----- ------------ --------------- 3336 84 0.568806 1 Br d -1 178 -0.568806 2 Br d -1 3337 3338 Vector 49 Occ=0.000000D+00 E= 2.935932D-01 Symmetry=b2g 3339 MO Center= -2.6D-16, 4.5D-14, 4.4D-16, r^2= 5.7D+00 3340 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3341 ----- ------------ --------------- ----- ------------ --------------- 3342 83 0.662999 1 Br d -2 177 0.662999 2 Br d -2 3343 3344 Vector 50 Occ=0.000000D+00 E= 2.935932D-01 Symmetry=b1g 3345 MO Center= -1.0D-14, -3.6D-13, 0.0D+00, r^2= 5.7D+00 3346 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3347 ----- ------------ --------------- ----- ------------ --------------- 3348 87 0.662999 1 Br d 2 181 0.662999 2 Br d 2 3349 3350 Vector 51 Occ=0.000000D+00 E= 3.514105D-01 Symmetry=b1u 3351 MO Center= -1.3D-16, -6.7D-15, -6.7D-16, r^2= 6.2D+00 3352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3353 ----- ------------ --------------- ----- ------------ --------------- 3354 177 -0.736003 2 Br d -2 83 0.736003 1 Br d -2 3355 3356 Vector 52 Occ=0.000000D+00 E= 3.514105D-01 Symmetry=b2u 3357 MO Center= -3.9D-15, 4.2D-15, -3.3D-16, r^2= 6.2D+00 3358 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3359 ----- ------------ --------------- ----- ------------ --------------- 3360 181 0.736003 2 Br d 2 87 -0.736003 1 Br d 2 3361 3362 Vector 53 Occ=0.000000D+00 E= 3.751944D-01 Symmetry=a1g 3363 MO Center= -1.4D-12, 1.2D-12, -4.8D-12, r^2= 7.1D+00 3364 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3365 ----- ------------ --------------- ----- ------------ --------------- 3366 85 0.675859 1 Br d 0 179 0.675859 2 Br d 0 3367 52 -0.514985 1 Br pz 146 0.514985 2 Br pz 3368 143 -0.446969 2 Br pz 49 0.446969 1 Br pz 3369 109 -0.189640 2 Br s 15 -0.189640 1 Br s 3370 14 -0.177454 1 Br s 108 -0.177454 2 Br s 3371 3372 Vector 54 Occ=0.000000D+00 E= 4.401937D-01 Symmetry=eg 3373 MO Center= -1.4D-14, -2.4D-14, 4.0D-13, r^2= 7.7D+00 3374 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3375 ----- ------------ --------------- ----- ------------ --------------- 3376 86 0.943688 1 Br d 1 180 0.943688 2 Br d 1 3377 144 -0.482050 2 Br px 50 0.482050 1 Br px 3378 178 0.289965 2 Br d -1 84 0.289965 1 Br d -1 3379 3380 Vector 55 Occ=0.000000D+00 E= 4.401937D-01 Symmetry=eg 3381 MO Center= -8.5D-15, 3.3D-14, -2.5D-12, r^2= 7.7D+00 3382 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3383 ----- ------------ --------------- ----- ------------ --------------- 3384 178 0.943688 2 Br d -1 84 0.943688 1 Br d -1 3385 145 0.482050 2 Br py 51 -0.482050 1 Br py 3386 180 -0.289965 2 Br d 1 86 -0.289965 1 Br d 1 3387 3388 Vector 56 Occ=0.000000D+00 E= 4.648495D-01 Symmetry=a2u 3389 MO Center= -1.1D-13, -2.1D-13, -2.1D-12, r^2= 1.0D+01 3390 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3391 ----- ------------ --------------- ----- ------------ --------------- 3392 15 3.710614 1 Br s 109 -3.710614 2 Br s 3393 146 -2.470510 2 Br pz 52 -2.470510 1 Br pz 3394 179 -1.386653 2 Br d 0 85 1.386653 1 Br d 0 3395 110 -0.529419 2 Br s 16 0.529419 1 Br s 3396 49 -0.490248 1 Br pz 143 -0.490248 2 Br pz 3397 3398 Vector 57 Occ=0.000000D+00 E= 7.686225D-01 Symmetry=eu 3399 MO Center= 7.9D-15, -1.3D-14, 3.0D-13, r^2= 6.1D+00 3400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 3401 ----- ------------ --------------- ----- ------------ --------------- 3402 48 1.144234 1 Br py 142 1.144234 2 Br py 3403 45 -1.018767 1 Br py 139 -1.018767 2 Br py 3404 51 -0.367670 1 Br py 145 -0.367670 2 Br py 3405 47 -0.196147 1 Br px 141 -0.196147 2 Br px 3406 44 0.174640 1 Br px 138 0.174640 2 Br px 3407 3408 3409 center of mass 3410 -------------- 3411 x = 0.00000000 y = 0.00000000 z = 0.00000000 3412 3413 moments of inertia (a.u.) 3414 ------------------ 3415 1268.200461091386 0.000000000000 0.000000000000 3416 0.000000000000 1268.200461091386 0.000000000000 3417 0.000000000000 0.000000000000 0.000000000000 3418 3419 Mulliken analysis of the total density 3420 -------------------------------------- 3421 3422 Atom Charge Shell Charges 3423 ----------- ------ ------------------------------------------------------- 3424 1 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 3425 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.73 0.05 0.01 0.00 3426 2 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 3427 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.73 0.05 0.01 0.00 3428 3429 Multipole analysis of the density wrt the origin 3430 ------------------------------------------------ 3431 3432 L x y z total open nuclear 3433 - - - - ----- ---- ------- 3434 0 0 0 0 0.000000 0.000000 70.000000 3435 3436 1 1 0 0 0.000000 0.000000 0.000000 3437 1 0 1 0 0.000000 0.000000 0.000000 3438 1 0 0 1 0.000000 0.000000 0.000000 3439 3440 2 2 0 0 -28.149674 0.000000 0.000000 3441 2 1 1 0 0.000000 0.000000 0.000000 3442 2 1 0 1 0.000000 0.000000 0.000000 3443 2 0 2 0 -28.149674 0.000000 0.000000 3444 2 0 1 1 0.000000 0.000000 0.000000 3445 2 0 0 2 -22.422063 0.000000 562.442629 3446 3447 3448 Parallel integral file used 197 records with 0 large values 3449 3450 3451 Task times cpu: 12.2s wall: 12.3s 3452 Summary of allocated global arrays 3453----------------------------------- 3454 No active global arrays 3455 3456 3457 3458 GA Statistics for process 0 3459 ------------------------------ 3460 3461 create destroy get put acc scatter gather read&inc 3462calls: 4364 4364 2.26e+07 2.26e+07 4.60e+04 0 0 426 3463number of processes/call 1.00e+00 1.00e+00 1.03e+00 0.00e+00 0.00e+00 3464bytes total: 1.25e+09 4.43e+08 1.83e+08 0.00e+00 0.00e+00 3.41e+03 3465bytes remote: 5.97e+08 8.55e+07 1.27e+08 0.00e+00 0.00e+00 0.00e+00 3466Max memory consumed for GA by this process: 1808456 bytes 3467MA_summarize_allocated_blocks: starting scan ... 3468MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 3469MA usage statistics: 3470 3471 allocation statistics: 3472 heap stack 3473 ---- ----- 3474 current number of blocks 0 0 3475 maximum number of blocks 31 29 3476 current total bytes 0 0 3477 maximum total bytes 52477720 112416680 3478 maximum total K-bytes 52478 112417 3479 maximum total M-bytes 53 113 3480 3481 3482 NWChem Input Module 3483 ------------------- 3484 3485 3486 3487 3488 3489 CITATION 3490 -------- 3491 Please cite the following reference when publishing 3492 results obtained with NWChem: 3493 3494 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 3495 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 3496 E. Apra, T.L. Windus, W.A. de Jong 3497 "NWChem: a comprehensive and scalable open-source 3498 solution for large scale molecular simulations" 3499 Comput. Phys. Commun. 181, 1477 (2010) 3500 doi:10.1016/j.cpc.2010.04.018 3501 3502 AUTHORS & CONTRIBUTORS 3503 ---------------------- 3504 E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, 3505 M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, 3506 J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, 3507 R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, 3508 V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 3509 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 3510 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, 3511 R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 3512 D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 3513 K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 3514 B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, 3515 X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, 3516 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. 3517 3518 Total times cpu: 59.1s wall: 60.9s 3519