1refund: UserID = d3p852 2refund: SLURM Job ID = 1460075 3refund: Number of nodes = 2 4refund: Number of cores per node = 5 5refund: Number of cores = 10 6refund: Amount of time requested = 0:10 7refund: Directory = /home/d3p852/nwchem-5.1.1/QA/tests/tce_eomccsd_densmat 8 9Processor list 10 11cu01n[1-2] 12 13ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'. 14All connections between all procs tested: SUCCESS 15 argument 1 = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/tce_eomccsd_densmat/densmat_eomccsd.nw 16 17 18 19============================== echo of input deck ============================== 20 21echo 22 23start n2 24 25permanent_dir . 26scratch_dir /scratch 27 28geometry 29 n 0 0 0.53879155 30 n 0 0 -0.53879155 31symmetry c1 32end 33 34basis 35n library cc-pvdz 36end 37 38tce 39ccsd 40print high 41nroots 1 42densmat n2.densmat 43end 44 45task tce energy 46================================================================================ 47 48 49 50 51 52 53 Northwest Computational Chemistry Package (NWChem) 6.0 54 ------------------------------------------------------ 55 56 57 Environmental Molecular Sciences Laboratory 58 Pacific Northwest National Laboratory 59 Richland, WA 99352 60 61 Copyright (c) 1994-2010 62 Pacific Northwest National Laboratory 63 Battelle Memorial Institute 64 65 NWChem is an open-source computational chemistry package 66 distributed under the terms of the 67 Educational Community License (ECL) 2.0 68 A copy of the license is included with this distribution 69 in the LICENSE.TXT file 70 71 ACKNOWLEDGMENT 72 -------------- 73 74 This software and its documentation were developed at the 75 EMSL at Pacific Northwest National Laboratory, a multiprogram 76 national laboratory, operated for the U.S. Department of Energy 77 by Battelle under Contract Number DE-AC05-76RL01830. Support 78 for this work was provided by the Department of Energy Office 79 of Biological and Environmental Research, Office of Basic 80 Energy Sciences, and the Office of Advanced Scientific Computing. 81 82 83 Job information 84 --------------- 85 86 hostname = cu1n1 87 program = /scratch/nwchem 88 date = Tue Nov 2 10:39:12 2010 89 90 compiled = Mon_Nov_01_15:59:31_2010 91 source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ 92 nwchem branch = 6.0 93 input = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/tce_eomccsd_densmat/densmat_eomccsd.nw 94 prefix = n2. 95 data base = ./n2.db 96 status = startup 97 nproc = 10 98 time left = 563s 99 100 101 102 Memory information 103 ------------------ 104 105 heap = 104857601 doubles = 800.0 Mbytes 106 stack = 104857601 doubles = 800.0 Mbytes 107 global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) 108 total = 419430402 doubles = 3200.0 Mbytes 109 verify = yes 110 hardfail = no 111 112 113 Directory information 114 --------------------- 115 116 0 permanent = . 117 0 scratch = /scratch 118 119 120 121 122 NWChem Input Module 123 ------------------- 124 125 126 127 Scaling coordinates for geometry "geometry" by 1.889725989 128 (inverse scale = 0.529177249) 129 130 Turning off AUTOSYM since 131 SYMMETRY directive was detected! 132 133 134 ------ 135 auto-z 136 ------ 137 138 139 Geometry "geometry" -> "" 140 ------------------------- 141 142 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 143 144 No. Tag Charge X Y Z 145 ---- ---------------- ---------- -------------- -------------- -------------- 146 1 n 7.0000 0.00000000 0.00000000 0.53879155 147 2 n 7.0000 0.00000000 0.00000000 -0.53879155 148 149 Atomic Mass 150 ----------- 151 152 n 14.003070 153 154 155 Effective nuclear repulsion energy (a.u.) 24.0628172444 156 157 Nuclear Dipole moment (a.u.) 158 ---------------------------- 159 X Y Z 160 ---------------- ---------------- ---------------- 161 0.0000000000 0.0000000000 0.0000000000 162 163 164 165 Z-matrix (autoz) 166 -------- 167 168 Units are Angstrom for bonds and degrees for angles 169 170 Type Name I J K L M Value 171 ----------- -------- ----- ----- ----- ----- ----- ---------- 172 1 Stretch 1 2 1.07758 173 174 175 XYZ format geometry 176 ------------------- 177 2 178 geometry 179 n 0.00000000 0.00000000 0.53879155 180 n 0.00000000 0.00000000 -0.53879155 181 182 ============================================================================== 183 internuclear distances 184 ------------------------------------------------------------------------------ 185 center one | center two | atomic units | angstroms 186 ------------------------------------------------------------------------------ 187 2 n | 1 n | 2.03634 | 1.07758 188 ------------------------------------------------------------------------------ 189 number of included internuclear distances: 1 190 ============================================================================== 191 192 193 194 library name resolved from: environment 195 library file name is: < 196 /mscf/scicons/apps/nwchem-6.0.oct19//src/basis/libraries/> 197 198 Basis "ao basis" -> "" (cartesian) 199 ----- 200 n (Nitrogen) 201 ------------ 202 Exponent Coefficients 203 -------------- --------------------------------------------------------- 204 1 S 9.04600000E+03 0.000700 205 1 S 1.35700000E+03 0.005389 206 1 S 3.09300000E+02 0.027406 207 1 S 8.77300000E+01 0.103207 208 1 S 2.85600000E+01 0.278723 209 1 S 1.02100000E+01 0.448540 210 1 S 3.83800000E+00 0.278238 211 1 S 7.46600000E-01 0.015440 212 213 2 S 9.04600000E+03 -0.000153 214 2 S 1.35700000E+03 -0.001208 215 2 S 3.09300000E+02 -0.005992 216 2 S 8.77300000E+01 -0.024544 217 2 S 2.85600000E+01 -0.067459 218 2 S 1.02100000E+01 -0.158078 219 2 S 3.83800000E+00 -0.121831 220 2 S 7.46600000E-01 0.549003 221 222 3 S 2.24800000E-01 1.000000 223 224 4 P 1.35500000E+01 0.039919 225 4 P 2.91700000E+00 0.217169 226 4 P 7.97300000E-01 0.510319 227 228 5 P 2.18500000E-01 1.000000 229 230 6 D 8.17000000E-01 1.000000 231 232 233 234 Summary of "ao basis" -> "" (cartesian) 235 ------------------------------------------------------------------------------ 236 Tag Description Shells Functions and Types 237 ---------------- ------------------------------ ------ --------------------- 238 n cc-pvdz 6 15 3s2p1d 239 240 241 NWChem SCF Module 242 ----------------- 243 244 245 246 ao basis = "ao basis" 247 functions = 30 248 atoms = 2 249 closed shells = 7 250 open shells = 0 251 charge = 0.00 252 wavefunction = RHF 253 input vectors = atomic 254 output vectors = ./n2.movecs 255 use symmetry = F 256 symmetry adapt = F 257 258 259 Summary of "ao basis" -> "ao basis" (cartesian) 260 ------------------------------------------------------------------------------ 261 Tag Description Shells Functions and Types 262 ---------------- ------------------------------ ------ --------------------- 263 n cc-pvdz 6 15 3s2p1d 264 265 266 267 Forming initial guess at 2.2s 268 269 270 Superposition of Atomic Density Guess 271 ------------------------------------- 272 273 Sum of atomic energies: -108.60004629 274 275 Non-variational initial energy 276 ------------------------------ 277 278 Total energy = -109.181382 279 1-e energy = -194.796865 280 2-e energy = 61.552665 281 HOMO = -0.422231 282 LUMO = 0.043667 283 284 285 Starting SCF solution at 2.3s 286 287 288 289 ---------------------------------------------- 290 Quadratically convergent ROHF 291 292 Convergence threshold : 1.000E-04 293 Maximum no. of iterations : 30 294 Final Fock-matrix accuracy: 1.000E-07 295 ---------------------------------------------- 296 297 298 #quartets = 3.081D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% 299 300 301 Integral file = /scratch/n2.aoints.00 302 Record size in doubles = 65536 No. of integs per rec = 43688 303 Max. records in memory = 2 Max. records in file = 135499 304 No. of bits per label = 8 No. of bits per value = 64 305 306 307File balance: exchanges= 0 moved= 0 time= 0.0 308 309 310 iter energy gnorm gmax time 311 ----- ------------------- --------- --------- -------- 312 1 -108.9448513411 4.18D-01 1.88D-01 0.6 313 2 -108.9554437067 1.00D-01 4.86D-02 0.6 314 3 -108.9561229787 1.58D-03 9.45D-04 0.7 315 4 -108.9561231167 6.08D-06 4.21D-06 0.7 316 317 318 Final RHF results 319 ------------------ 320 321 Total SCF energy = -108.956123116655 322 One-electron energy = -195.085335620909 323 Two-electron energy = 62.066395259825 324 Nuclear repulsion energy = 24.062817244429 325 326 Time for solution = 0.1s 327 328 329 Final eigenvalues 330 ----------------- 331 332 1 333 1 -15.6814 334 2 -15.6775 335 3 -1.4865 336 4 -0.7680 337 5 -0.6285 338 6 -0.6172 339 7 -0.6172 340 8 0.1860 341 9 0.1860 342 10 0.5990 343 11 0.7980 344 12 0.8659 345 13 0.8659 346 14 0.8823 347 15 1.0554 348 16 1.0554 349 17 1.1346 350 351 ROHF Final Molecular Orbital Analysis 352 ------------------------------------- 353 354 Vector 2 Occ=2.000000D+00 E=-1.567750D+01 355 MO Center= -4.3D-17, -2.2D-17, -2.3D-12, r^2= 3.1D-01 356 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 357 ----- ------------ --------------- ----- ------------ --------------- 358 16 0.708337 2 N s 1 -0.708337 1 N s 359 360 Vector 3 Occ=2.000000D+00 E=-1.486456D+00 361 MO Center= 5.0D-16, -2.7D-16, 3.1D-16, r^2= 4.3D-01 362 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 363 ----- ------------ --------------- ----- ------------ --------------- 364 2 0.331384 1 N s 17 0.331384 2 N s 365 21 0.222268 2 N pz 6 -0.222268 1 N pz 366 3 0.183742 1 N s 18 0.183742 2 N s 367 368 Vector 4 Occ=2.000000D+00 E=-7.680312D-01 369 MO Center= 2.2D-15, 1.0D-15, -1.4D-15, r^2= 1.3D+00 370 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 371 ----- ------------ --------------- ----- ------------ --------------- 372 3 0.434583 1 N s 18 -0.434583 2 N s 373 17 -0.324062 2 N s 2 0.324062 1 N s 374 21 0.220831 2 N pz 6 0.220831 1 N pz 375 376 Vector 5 Occ=2.000000D+00 E=-6.285062D-01 377 MO Center= -1.7D-14, -4.7D-16, -1.9D-15, r^2= 1.2D+00 378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 379 ----- ------------ --------------- ----- ------------ --------------- 380 21 0.453089 2 N pz 6 -0.453089 1 N pz 381 3 -0.345356 1 N s 18 -0.345356 2 N s 382 24 0.209617 2 N pz 9 -0.209617 1 N pz 383 384 Vector 6 Occ=2.000000D+00 E=-6.172011D-01 385 MO Center= 4.6D-15, 7.3D-15, 4.9D-16, r^2= 8.9D-01 386 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 387 ----- ------------ --------------- ----- ------------ --------------- 388 20 0.362062 2 N py 5 0.362062 1 N py 389 4 0.228564 1 N px 19 0.228564 2 N px 390 23 0.213305 2 N py 8 0.213305 1 N py 391 392 Vector 7 Occ=2.000000D+00 E=-6.172011D-01 393 MO Center= 1.0D-14, -6.7D-15, 1.3D-15, r^2= 8.9D-01 394 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 395 ----- ------------ --------------- ----- ------------ --------------- 396 4 0.362062 1 N px 19 0.362062 2 N px 397 5 -0.228564 1 N py 20 -0.228564 2 N py 398 7 0.213305 1 N px 22 0.213305 2 N px 399 400 Vector 8 Occ=0.000000D+00 E= 1.859870D-01 401 MO Center= -1.8D-15, -1.8D-15, -1.2D-15, r^2= 1.4D+00 402 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 403 ----- ------------ --------------- ----- ------------ --------------- 404 22 0.491835 2 N px 7 -0.491835 1 N px 405 23 0.491421 2 N py 8 -0.491421 1 N py 406 4 -0.300808 1 N px 19 0.300808 2 N px 407 5 -0.300555 1 N py 20 0.300555 2 N py 408 409 Vector 9 Occ=0.000000D+00 E= 1.859870D-01 410 MO Center= -6.3D-16, 5.2D-16, -9.2D-16, r^2= 1.4D+00 411 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 412 ----- ------------ --------------- ----- ------------ --------------- 413 8 0.491835 1 N py 23 -0.491835 2 N py 414 22 0.491421 2 N px 7 -0.491421 1 N px 415 5 0.300808 1 N py 20 -0.300808 2 N py 416 19 0.300555 2 N px 4 -0.300555 1 N px 417 418 Vector 10 Occ=0.000000D+00 E= 5.989657D-01 419 MO Center= -3.1D-17, -9.2D-17, -5.2D-14, r^2= 3.3D+00 420 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 421 ----- ------------ --------------- ----- ------------ --------------- 422 18 4.049260 2 N s 3 -4.049260 1 N s 423 24 2.679456 2 N pz 9 2.679456 1 N pz 424 2 -0.176259 1 N s 17 0.176259 2 N s 425 426 Vector 11 Occ=0.000000D+00 E= 7.980336D-01 427 MO Center= 8.9D-16, -1.3D-15, 3.6D-14, r^2= 1.8D+00 428 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 429 ----- ------------ --------------- ----- ------------ --------------- 430 9 0.871304 1 N pz 24 -0.871304 2 N pz 431 17 0.522503 2 N s 2 0.522503 1 N s 432 3 -0.421146 1 N s 18 -0.421146 2 N s 433 6 -0.336772 1 N pz 21 0.336772 2 N pz 434 16 0.272862 2 N s 1 0.272862 1 N s 435 436 Vector 12 Occ=0.000000D+00 E= 8.659339D-01 437 MO Center= -8.5D-16, 2.3D-16, 2.6D-14, r^2= 1.7D+00 438 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 439 ----- ------------ --------------- ----- ------------ --------------- 440 4 0.612333 1 N px 19 0.612333 2 N px 441 7 -0.596507 1 N px 22 -0.596507 2 N px 442 27 0.173345 2 N dxz 12 -0.173345 1 N dxz 443 5 -0.170783 1 N py 20 -0.170783 2 N py 444 8 0.166369 1 N py 23 0.166369 2 N py 445 446 Vector 13 Occ=0.000000D+00 E= 8.659339D-01 447 MO Center= -1.5D-15, -5.5D-15, 2.2D-14, r^2= 1.7D+00 448 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 449 ----- ------------ --------------- ----- ------------ --------------- 450 5 0.612333 1 N py 20 0.612333 2 N py 451 8 -0.596507 1 N py 23 -0.596507 2 N py 452 29 0.173345 2 N dyz 14 -0.173345 1 N dyz 453 4 0.170783 1 N px 19 0.170783 2 N px 454 7 -0.166369 1 N px 22 -0.166369 2 N px 455 456 Vector 14 Occ=0.000000D+00 E= 8.822551D-01 457 MO Center= 3.0D-15, 6.4D-15, 1.3D-14, r^2= 2.4D+00 458 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 459 ----- ------------ --------------- ----- ------------ --------------- 460 18 1.079925 2 N s 3 1.079925 1 N s 461 17 -0.709332 2 N s 2 -0.709332 1 N s 462 9 0.447009 1 N pz 24 -0.447009 2 N pz 463 6 -0.408309 1 N pz 21 0.408309 2 N pz 464 16 -0.324251 2 N s 1 -0.324251 1 N s 465 466 Vector 15 Occ=0.000000D+00 E= 1.055369D+00 467 MO Center= 5.6D-16, -4.1D-16, -2.6D-14, r^2= 1.9D+00 468 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 469 ----- ------------ --------------- ----- ------------ --------------- 470 22 0.946736 2 N px 7 -0.946736 1 N px 471 23 -0.688200 2 N py 8 0.688200 1 N py 472 19 -0.593820 2 N px 4 0.593820 1 N px 473 20 0.431659 2 N py 5 -0.431659 1 N py 474 475 Vector 16 Occ=0.000000D+00 E= 1.055369D+00 476 MO Center= 7.2D-17, 1.0D-16, -2.3D-14, r^2= 1.9D+00 477 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 478 ----- ------------ --------------- ----- ------------ --------------- 479 23 0.946736 2 N py 8 -0.946736 1 N py 480 22 0.688200 2 N px 7 -0.688200 1 N px 481 20 -0.593820 2 N py 5 0.593820 1 N py 482 19 -0.431659 2 N px 4 0.431659 1 N px 483 484 Vector 17 Occ=0.000000D+00 E= 1.134646D+00 485 MO Center= -4.5D-16, 2.5D-16, -1.3D-15, r^2= 1.3D+00 486 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 487 ----- ------------ --------------- ----- ------------ --------------- 488 3 2.202794 1 N s 18 -2.202794 2 N s 489 21 -0.660920 2 N pz 6 -0.660920 1 N pz 490 9 -0.461433 1 N pz 24 -0.461433 2 N pz 491 30 0.380757 2 N dzz 15 -0.380757 1 N dzz 492 2 -0.375824 1 N s 17 0.375824 2 N s 493 494 495 center of mass 496 -------------- 497 x = 0.00000000 y = 0.00000000 z = 0.00000000 498 499 moments of inertia (a.u.) 500 ------------------ 501 29.033037760134 0.000000000000 0.000000000000 502 0.000000000000 29.033037760134 0.000000000000 503 0.000000000000 0.000000000000 0.000000000000 504 505 Mulliken analysis of the total density 506 -------------------------------------- 507 508 Atom Charge Shell Charges 509 ----------- ------ ------------------------------------------------------- 510 1 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06 511 2 N 7 7.00 2.00 0.85 0.90 2.15 1.04 0.06 512 513 Multipole analysis of the density wrt the origin 514 ------------------------------------------------ 515 516 L x y z total open nuclear 517 - - - - ----- ---- ------- 518 0 0 0 0 0.000000 0.000000 14.000000 519 520 1 1 0 0 0.000000 0.000000 0.000000 521 1 0 1 0 0.000000 0.000000 0.000000 522 1 0 0 1 0.000000 0.000000 0.000000 523 524 2 2 0 0 -7.496881 0.000000 0.000000 525 2 1 1 0 0.000000 0.000000 0.000000 526 2 1 0 1 0.000000 0.000000 0.000000 527 2 0 2 0 -7.496881 0.000000 0.000000 528 2 0 1 1 0.000000 0.000000 0.000000 529 2 0 0 2 -8.649493 0.000000 14.513336 530 531 532 Parallel integral file used 10 records with 0 large values 533 534 535 Read molecular orbitals from ./n2.movecs 536 537 538 Schwarz integral screening summary 539 ---------------------------------- 540 541 No. of atom pairs = 3 542 No. of shell pairs = 78 543 544 Atomic screening 545 546 value no. value no. value no. value no. 547 -------- ------ -------- ------ -------- ------ -------- ------ 548 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0 549 1.00D-10 0 1.00D-09 0 1.00D-08 0 1.00D-07 0 550 1.00D-06 0 1.00D-05 0 1.00D-04 0 1.00D-03 0 551 1.00D-02 0 1.00D-01 0 1.00D+00 3 1.00D+01 0 552 553 554 Shell screening 555 556 value no. value no. value no. value no. 557 -------- ------ -------- ------ -------- ------ -------- ------ 558 0.00D+00 0 1.00D-13 0 1.00D-12 0 1.00D-11 0 559 1.00D-10 0 1.00D-09 0 1.00D-08 0 1.00D-07 0 560 1.00D-06 0 1.00D-05 0 1.00D-04 0 1.00D-03 1 561 1.00D-02 0 1.00D-01 27 1.00D+00 50 1.00D+01 0 562 563 564 NWChem Extensible Many-Electron Theory Module 565 --------------------------------------------- 566 567 ====================================================== 568 This portion of the program was automatically 569 generated by a Tensor Contraction Engine (TCE). 570 The development of this portion of the program 571 and TCE was supported by US Department of Energy, 572 Office of Science, Office of Basic Energy Science. 573 TCE is a product of Battelle and PNNL. 574 Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). 575 ====================================================== 576 577 General Information 578 ------------------- 579 Number of processors : 10 580 Wavefunction type : Restricted Hartree-Fock 581 No. of electrons : 14 582 Alpha electrons : 7 583 Beta electrons : 7 584 No. of orbitals : 60 585 Alpha orbitals : 30 586 Beta orbitals : 30 587 Alpha frozen cores : 0 588 Beta frozen cores : 0 589 Alpha frozen virtuals : 0 590 Beta frozen virtuals : 0 591 Spin multiplicity : singlet 592 Number of AO functions : 30 593 Number of AO shells : 12 594 Use of symmetry is : off 595 Symmetry adaption is : off 596 Schwarz screening : 0.10D-09 597 598 Correlation Information 599 ----------------------- 600 Calculation type : Coupled-cluster singles & doubles 601 Perturbative correction : none 602 Max iterations : 100 603 Residual threshold : 0.10D-06 604 T(0) DIIS level shift : 0.00D+00 605 L(0) DIIS level shift : 0.00D+00 606 T(1) DIIS level shift : 0.00D+00 607 L(1) DIIS level shift : 0.00D+00 608 T(R) DIIS level shift : 0.00D+00 609 T(I) DIIS level shift : 0.00D+00 610 CC-T/L Amplitude update : 5-th order DIIS 611 No. of excited states : 1 612 Target root : 1 613 Target symmetry : none 614 Symmetry restriction : off 615 Dipole & oscillator str : on 616 I/O scheme : Global Array Library 617 618 Memory Information 619 ------------------ 620 Available GA space size is 2097151100 doubles 621 Available MA space size is 209713547 doubles 622 623 Maximum block size 76 doubles 624 625 tile_dim = 23 626 627 Block Spin Irrep Size Offset Alpha 628 ------------------------------------------------- 629 1 alpha a 7 doubles 0 1 630 2 beta a 7 doubles 7 1 631 3 alpha a 23 doubles 14 3 632 4 beta a 23 doubles 37 3 633 634 Global array virtual files algorithm will be used 635 636 Parallel file system coherency ......... OK 637 638 SCF dipole moments / hartree & Debye 639 ------------------------------------ 640 X 0.0000000 0.0000000 641 Y 0.0000000 0.0000000 642 Z 0.0000000 0.0000000 643 Total 0.0000000 0.0000000 644 ------------------------------------ 645 646 Cpu & wall time / sec 0.0 0.0 647 648 X axis ( a symmetry) 649 650 dipole file size = 900 651 dipole file name = /scratch/n2.d1x 652 653 Y axis ( a symmetry) 654 655 dipole file size = 900 656 dipole file name = /scratch/n2.d1y 657 658 Z axis ( a symmetry) 659 660 dipole file size = 900 661 dipole file name = /scratch/n2.d1z 662 663 Setting fock-build task_bf : -1 664 maxquartet: 10000 665 maxeri : 129600 666 maxscr : 0 667 intacc : 0.0D+00 668 denscreen : T 669 dentol : 1.0D-06 670 671 0: nuse= 5( 4.8) avail= 71316Mb (out of 71316Mb) on /scratch 672 1: nuse= 5( 4.8) avail= 71316Mb (out of 71316Mb) on /scratch 673 3: nuse= 5( 4.8) avail= 71316Mb (out of 71316Mb) on /scratch 674 2: nuse= 5( 4.8) avail= 71316Mb (out of 71316Mb) on /scratch 675 4: nuse= 5( 4.8) avail= 71316Mb (out of 71316Mb) on /scratch 676 7: nuse= 5( 4.8) avail= 71316Mb (out of 71317Mb) on /scratch 677 678 #quartets = 3.081D+03 #integrals = 3.370D+04 #direct = 0.0% #cached =100.0% 679 680 681 Integral file = /scratch/n2.aoints.00 682 Record size in doubles = 65536 No. of integs per rec = 43688 683 Max. records in memory = 2 Max. records in file = 135499 684 No. of bits per label = 8 No. of bits per value = 64 685 686 687File balance: exchanges= 0 moved= 0 time= 0.0 688 689 690 Fock matrix recomputed 691 1-e file size = 900 692 1-e file name = /scratch/n2.f1 693 Cpu & wall time / sec 0.0 0.1 694 695 tce_ao2e: fast2e=1 696 half-transformed integrals in memory 697 698 2-e (intermediate) file size = 2140200 699 2-e (intermediate) file name = /scratch/n2.v2i 700 5: nuse= 5( 4.8) avail= 71316Mb (out of 71317Mb) on /scratch 701 6: nuse= 5( 4.8) avail= 71316Mb (out of 71317Mb) on /scratch 702 8: nuse= 5( 4.8) avail= 71316Mb (out of 71317Mb) on /scratch 703 9: nuse= 5( 4.8) avail= 71316Mb (out of 71317Mb) on /scratch 704 Cpu & wall time / sec 0.1 0.1 705 706 tce_mo2e: fast2e=1 707 2-e integrals stored in memory 708 709 2-e file size = 1356121 710 2-e file name = /scratch/n2.v2 711 Cpu & wall time / sec 0.1 0.1 712 do_pt = F 713 do_lam_pt = F 714 do_cr_pt = F 715 do_lcr_pt = F 716 do_2t_pt = F 717 T1-number-of-tasks 1 718 719 t1 file size = 161 720 t1 file name = /scratch/n2.t1 721 t1 file handle = -998 722 T2-number-of-boxes 2 723 724 t2 file size = 51842 725 t2 file name = /scratch/n2.t2 726 t2 file handle = -992 727 728 CCSD iterations 729 ----------------------------------------------------------------- 730 Iter Residuum Correlation Cpu Wall V2*C2 731 ----------------------------------------------------------------- 732 1 0.1545212495621 -0.3113644265730 0.1 0.1 0.0 733 2 0.0417703097727 -0.3051401663816 0.1 0.1 0.0 734 3 0.0152780478573 -0.3134841414514 0.1 0.1 0.0 735 4 0.0074069046487 -0.3137841754271 0.1 0.1 0.0 736 5 0.0036859159393 -0.3145246653096 0.1 0.1 0.0 737 MICROCYCLE DIIS UPDATE: 5 5 738 6 0.0006588513417 -0.3148717237609 0.1 0.1 0.0 739 7 0.0002210833388 -0.3149136406059 0.1 0.1 0.0 740 8 0.0001039815767 -0.3149138551845 0.1 0.1 0.0 741 9 0.0000527814215 -0.3149149290653 0.1 0.1 0.0 742 10 0.0000277933537 -0.3149159511800 0.1 0.1 0.0 743 MICROCYCLE DIIS UPDATE: 10 5 744 11 0.0000033504644 -0.3149176712877 0.1 0.1 0.0 745 12 0.0000011217496 -0.3149175034716 0.1 0.1 0.0 746 13 0.0000004519069 -0.3149176464252 0.1 0.1 0.0 747 14 0.0000002123784 -0.3149176537090 0.1 0.1 0.0 748 15 0.0000001000106 -0.3149176690610 0.1 0.1 0.0 749 MICROCYCLE DIIS UPDATE: 15 5 750 16 0.0000000179153 -0.3149176771894 0.1 0.1 0.0 751 ----------------------------------------------------------------- 752 Iterations converged 753 CCSD correlation energy / hartree = -0.314917677189428 754 CCSD total energy / hartree = -109.271040793844400 755 756 Singles contributions 757 758 Doubles contributions 759 760 CCSD Lambda iterations 761 --------------------------------------------- 762 Iter Residuum Cpu Wall 763 --------------------------------------------- 764 1 1.6042011181218 0.2 0.3 765 2 0.0425943249093 0.2 0.3 766 3 0.0026849927433 0.2 0.3 767 4 0.0004232720730 0.2 0.3 768 5 0.0000728675359 0.2 0.3 769 MICROCYCLE DIIS UPDATE: 5 5 770 6 0.0000091591094 0.2 0.3 771 7 0.0000012643201 0.2 0.3 772 8 0.0000002943174 0.2 0.3 773 9 0.0000000839443 0.2 0.3 774 --------------------------------------------- 775 Iterations converged 776 777 Singles contributions 778 779 Doubles contributions 780 781 CCSD dipole moments / hartree & Debye 782 ------------------------------------ 783 X 0.0000000 0.0000000 784 Y 0.0000000 0.0000000 785 Z 0.0000000 0.0000000 786 Total 0.0000000 0.0000000 787 ------------------------------------ 788 789 Ground-state symmetry is a 790 791 ========================================= 792 Excited-state calculation ( a symmetry) 793 ========================================= 794 Dim. of EOMCC iter. space 500 795 796 x1 file size = 161 797 798 x2 file size = 51842 799 EOMCCSD SOLVER TYPE 1 800 801 No. of initial right vectors 4 802 803 EOM-CCSD right-hand side iterations 804 -------------------------------------------------------------- 805 Residuum Omega / hartree Omega / eV Cpu Wall 806 -------------------------------------------------------------- 807 808 Iteration 1 using 4 trial vectors 809 0.7165299505365 0.4786909536101 13.02585 0.6 0.8 810 811 Iteration 2 using 5 trial vectors 812 0.1126517706124 0.4025307132936 10.95342 0.1 0.2 813 814 Iteration 3 using 6 trial vectors 815 0.0383302611745 0.3973900004399 10.81354 0.1 0.2 816 817 Iteration 4 using 7 trial vectors 818 0.0090167325156 0.3970386956887 10.80398 0.1 0.2 819 820 Iteration 5 using 8 trial vectors 821 0.0021990844370 0.3970176439155 10.80340 0.1 0.2 822 823 Iteration 6 using 9 trial vectors 824 0.0006879937464 0.3970237641590 10.80357 0.2 0.2 825 826 Iteration 7 using 10 trial vectors 827 0.0001914998759 0.3970247275354 10.80360 0.2 0.2 828 829 Iteration 8 using 11 trial vectors 830 0.0000474748902 0.3970240914613 10.80358 0.1 0.2 831 832 Iteration 9 using 12 trial vectors 833 0.0000123185609 0.3970242544683 10.80358 0.1 0.2 834 835 Iteration 10 using 13 trial vectors 836 0.0000031375146 0.3970243048009 10.80359 0.1 0.2 837 838 Iteration 11 using 14 trial vectors 839 0.0000007401535 0.3970243049370 10.80359 0.2 0.2 840 841 Iteration 12 using 15 trial vectors 842 0.0000001564381 0.3970243051064 10.80359 0.2 0.2 843 844 Iteration 13 using 16 trial vectors 845 0.0000000327286 0.3970243051791 10.80359 0.2 0.2 846 -------------------------------------------------------------- 847 Iterations converged 848 largest EOMCCSD amplitudes: R1 and R2 849 850 Singles contributions 851 8a (alpha) --- 6a (alpha) 0.1505525422 852 8a (alpha) --- 7a (alpha) -0.6647814051 853 9a (alpha) --- 6a (alpha) 0.6647814051 854 9a (alpha) --- 7a (alpha) 0.1505525422 855 856 Doubles contributions 857 858 No. of initial left vectors 4 859 860 EOM-CCSD left-hand side iterations 861 -------------------------------------------------------------- 862 Residuum Omega / hartree Omega / eV Cpu Wall 863 -------------------------------------------------------------- 864 865 Iteration 1 using 4 trial vectors 866 0.7688150685389 0.4786909536101 13.02585 0.9 1.2 867 868 Iteration 2 using 5 trial vectors 869 0.1118055628098 0.4031444516285 10.97012 0.2 0.4 870 871 Iteration 3 using 6 trial vectors 872 0.0375973843756 0.3975132757674 10.81689 0.3 0.4 873 874 Iteration 4 using 7 trial vectors 875 0.0088778603884 0.3970741937570 10.80494 0.3 0.4 876 877 Iteration 5 using 8 trial vectors 878 0.0023240370803 0.3970222720278 10.80353 0.3 0.4 879 880 Iteration 6 using 9 trial vectors 881 0.0007399499086 0.3970241344265 10.80358 0.3 0.4 882 883 Iteration 7 using 10 trial vectors 884 0.0002128340869 0.3970243294617 10.80359 0.3 0.5 885 886 Iteration 8 using 11 trial vectors 887 0.0000520110421 0.3970237208787 10.80357 0.4 0.5 888 889 Iteration 9 using 12 trial vectors 890 0.0000126688257 0.3970242451245 10.80358 0.4 0.5 891 892 Iteration 10 using 13 trial vectors 893 0.0000031362117 0.3970243148025 10.80359 0.4 0.6 894 895 Iteration 11 using 14 trial vectors 896 0.0000007466010 0.3970243069705 10.80359 0.4 0.6 897 898 Iteration 12 using 15 trial vectors 899 0.0000001634828 0.3970243055899 10.80359 0.4 0.6 900 901 Iteration 13 using 16 trial vectors 902 0.0000000329200 0.3970243052520 10.80359 0.4 0.6 903 -------------------------------------------------------------- 904 Iterations converged 905 906 Excited state root 1 907 Excitation energy / hartree = 0.397024305179111 908 / eV = 10.803585629556060 909 *************** Warning *************** 910 Create file size is zero. Calculation 911 will continue by increasing the size. 912 Use of a larger basis set is advised. 913 *************** Warning *************** 914 Create file size is zero. Calculation 915 will continue by increasing the size. 916 Use of a larger basis set is advised. 917 *************** Warning *************** 918 Create file size is zero. Calculation 919 will continue by increasing the size. 920 Use of a larger basis set is advised. 921 922 EOM-CCSD transition moments / hartree 923 -------------------------------------------- 924 X 0.0000000 Y 0.0000000 Z 0.0000000 925 Oscillator Strength 0.0000000 926 -------------------------------------------- 927 928 EOM-CCSD dipole moments / hartree & Debye 929 ------------------------------------ 930 X 0.0000000 0.0000000 931 Y 0.0000000 0.0000000 932 Z 0.0000000 0.0000000 933 Total 934 935 Singles contributions 936 8a (alpha) --- 6a (alpha) 0.1505525422 937 8a (alpha) --- 7a (alpha) -0.6647814051 938 9a (alpha) --- 6a (alpha) 0.6647814051 939 9a (alpha) --- 7a (alpha) 0.1505525422 940 941 Doubles contributions 942 *************** Warning *************** 943 Create file size is zero. Calculation 944 will continue by increasing the size. 945 Use of a larger basis set is advised. 946 *************** Warning *************** 947 Create file size is zero. Calculation 948 will continue by increasing the size. 949 Use of a larger basis set is advised. 950 *************** Warning *************** 951 Create file size is zero. Calculation 952 will continue by increasing the size. 953 Use of a larger basis set is advised. 954 =================================== 955 Debug information of density matrix 956 =================================== 957 1 1 2.0068097191128330 958 1 2 -0.0002792380844169 959 1 3 -0.0150179888931635 960 1 6 -0.0148713592647502 961 1 9 -0.0043985184691990 962 1 10 -0.0046891955550369 963 1 13 -0.0046891955550368 964 1 15 -0.0004665631568136 965 1 16 -0.0018358190798279 966 1 17 -0.0094821404819971 967 1 18 -0.0127722942275911 968 1 21 0.0065047651230398 969 1 24 0.0042367758775324 970 1 25 -0.0001786145950815 971 1 28 -0.0001786145950814 972 1 30 -0.0018779283836083 973 2 1 -0.0002792380844169 974 2 2 0.4562337161689886 975 2 3 0.4927137110917760 976 2 6 0.0709144521598951 977 2 9 0.0795686507309926 978 2 10 -0.0027128957812806 979 2 13 -0.0027128957812807 980 2 15 -0.0022001910100000 981 2 16 -0.0094821404819996 982 2 17 0.0282046428044456 983 2 18 -0.1205012219217933 984 2 21 0.2011230872810003 985 2 24 0.0440822755474040 986 2 25 -0.0107447264499717 987 2 28 -0.0107447264499718 988 2 30 0.0315815120620071 989 3 1 -0.0150179888931635 990 3 2 0.4927137110917760 991 3 3 0.7648119115544790 992 3 6 0.4321965692022774 993 3 9 0.2237495987958416 994 3 10 0.0068055402151553 995 3 13 0.0068055402151552 996 3 15 -0.0395894573096657 997 3 16 -0.0127722942275729 998 3 17 -0.1205012219217556 999 3 18 -0.1299566427213128 1000 3 21 -0.0415984452141950 1001 3 24 -0.0469925516175201 1002 3 25 -0.0057778583120663 1003 3 28 -0.0057778583120664 1004 3 30 0.0096086026595534 1005 4 4 0.4222334586117649 1006 4 7 0.2954070025843297 1007 4 12 -0.0486154427939305 1008 4 19 0.1569826096663933 1009 4 22 0.0197107196144032 1010 4 27 0.0606601676920459 1011 5 5 0.4222334586117696 1012 5 8 0.2954070025843337 1013 5 14 -0.0486154427939309 1014 5 20 0.1569826096663934 1015 5 23 0.0197107196144014 1016 5 29 0.0606601676920462 1017 6 1 -0.0148713592647502 1018 6 2 0.0709144521598951 1019 6 3 0.4321965692022774 1020 6 6 0.5966688124758324 1021 6 9 0.2400184788372360 1022 6 10 0.0139417537392632 1023 6 13 0.0139417537392630 1024 6 15 -0.0601413707717731 1025 6 16 -0.0065047651230405 1026 6 17 -0.2011230872809987 1027 6 18 0.0415984452141863 1028 6 21 -0.4189515802378898 1029 6 24 -0.1592734454760842 1030 6 25 0.0089844745225551 1031 6 28 0.0089844745225552 1032 6 30 -0.0390841582127465 1033 7 4 0.2954070025843297 1034 7 7 0.2412322840916209 1035 7 12 -0.0245880679180157 1036 7 19 0.0197107196144008 1037 7 22 -0.0628792794486492 1038 7 27 0.0385060376258405 1039 8 5 0.2954070025843337 1040 8 8 0.2412322840916246 1041 8 14 -0.0245880679180159 1042 8 20 0.0197107196143993 1043 8 23 -0.0628792794486519 1044 8 29 0.0385060376258406 1045 9 1 -0.0043985184691990 1046 9 2 0.0795686507309926 1047 9 3 0.2237495987958416 1048 9 6 0.2400184788372360 1049 9 9 0.1083072899948885 1050 9 10 0.0044899560761192 1051 9 13 0.0044899560761191 1052 9 15 -0.0220130300246595 1053 9 16 -0.0042367758775382 1054 9 17 -0.0440822755474191 1055 9 18 0.0469925516174886 1056 9 21 -0.1592734454760756 1057 9 24 -0.0679266893440858 1058 9 25 0.0024239952787058 1059 9 28 0.0024239952787059 1060 9 30 -0.0135781245918524 1061 10 1 -0.0046891955550369 1062 10 2 -0.0027128957812806 1063 10 3 0.0068055402151553 1064 10 6 0.0139417537392632 1065 10 9 0.0044899560761192 1066 10 10 0.0024630716171452 1067 10 13 -0.0011647998349446 1068 10 15 -0.0017903296611934 1069 10 16 -0.0001786145950817 1070 10 17 -0.0107447264499730 1071 10 18 -0.0057778583120664 1072 10 21 -0.0089844745225557 1073 10 24 -0.0024239952787055 1074 10 25 0.0002859080396687 1075 10 28 0.0002862698451901 1076 10 30 -0.0009558301146252 1077 11 11 0.0072557429041796 1078 11 26 -0.0000007236110428 1079 12 4 -0.0486154427939305 1080 12 7 -0.0245880679180157 1081 12 12 0.0151140606817831 1082 12 19 -0.0606601676920446 1083 12 22 -0.0385060376258405 1084 12 27 -0.0117547347385637 1085 13 1 -0.0046891955550368 1086 13 2 -0.0027128957812807 1087 13 3 0.0068055402151552 1088 13 6 0.0139417537392630 1089 13 9 0.0044899560761191 1090 13 10 -0.0011647998349446 1091 13 13 0.0024630716171452 1092 13 15 -0.0017903296611933 1093 13 16 -0.0001786145950815 1094 13 17 -0.0107447264499732 1095 13 18 -0.0057778583120668 1096 13 21 -0.0089844745225554 1097 13 24 -0.0024239952787054 1098 13 25 0.0002862698451901 1099 13 28 0.0002859080396687 1100 13 30 -0.0009558301146252 1101 14 5 -0.0486154427939309 1102 14 8 -0.0245880679180159 1103 14 14 0.0151140606817831 1104 14 20 -0.0606601676920448 1105 14 23 -0.0385060376258405 1106 14 29 -0.0117547347385638 1107 15 1 -0.0004665631568136 1108 15 2 -0.0022001910100000 1109 15 3 -0.0395894573096657 1110 15 6 -0.0601413707717731 1111 15 9 -0.0220130300246595 1112 15 10 -0.0017903296611934 1113 15 13 -0.0017903296611933 1114 15 15 0.0071132610690566 1115 15 16 -0.0018779283836066 1116 15 17 0.0315815120620069 1117 15 18 0.0096086026595537 1118 15 21 0.0390841582127448 1119 15 24 0.0135781245918521 1120 15 25 -0.0009558301146250 1121 15 28 -0.0009558301146250 1122 15 30 0.0037268024094050 1123 16 1 -0.0018358190798279 1124 16 2 -0.0094821404819996 1125 16 3 -0.0127722942275729 1126 16 6 -0.0065047651230405 1127 16 9 -0.0042367758775382 1128 16 10 -0.0001786145950817 1129 16 13 -0.0001786145950815 1130 16 15 -0.0018779283836066 1131 16 16 2.0068097191128360 1132 16 17 -0.0002792380844135 1133 16 18 -0.0150179888931755 1134 16 21 0.0148713592647499 1135 16 24 0.0043985184691922 1136 16 25 -0.0046891955550359 1137 16 28 -0.0046891955550359 1138 16 30 -0.0004665631568131 1139 17 1 -0.0094821404819971 1140 17 2 0.0282046428044456 1141 17 3 -0.1205012219217556 1142 17 6 -0.2011230872809987 1143 17 9 -0.0440822755474191 1144 17 10 -0.0107447264499730 1145 17 13 -0.0107447264499732 1146 17 15 0.0315815120620069 1147 17 16 -0.0002792380844135 1148 17 17 0.4562337161689999 1149 17 18 0.4927137110917441 1150 17 21 -0.0709144521598969 1151 17 24 -0.0795686507310114 1152 17 25 -0.0027128957812783 1153 17 28 -0.0027128957812784 1154 17 30 -0.0022001910099976 1155 18 1 -0.0127722942275911 1156 18 2 -0.1205012219217933 1157 18 3 -0.1299566427213128 1158 18 6 0.0415984452141863 1159 18 9 0.0469925516174886 1160 18 10 -0.0057778583120664 1161 18 13 -0.0057778583120668 1162 18 15 0.0096086026595537 1163 18 16 -0.0150179888931755 1164 18 17 0.4927137110917441 1165 18 18 0.7648119115543893 1166 18 21 -0.4321965692022627 1167 18 24 -0.2237495987958497 1168 18 25 0.0068055402151583 1169 18 28 0.0068055402151584 1170 18 30 -0.0395894573096634 1171 19 4 0.1569826096663933 1172 19 7 0.0197107196144008 1173 19 12 -0.0606601676920446 1174 19 19 0.4222334586117615 1175 19 22 0.2954070025843329 1176 19 27 0.0486154427939311 1177 20 5 0.1569826096663934 1178 20 8 0.0197107196143993 1179 20 14 -0.0606601676920448 1180 20 20 0.4222334586117646 1181 20 23 0.2954070025843356 1182 20 29 0.0486154427939314 1183 21 1 0.0065047651230398 1184 21 2 0.2011230872810003 1185 21 3 -0.0415984452141950 1186 21 6 -0.4189515802378898 1187 21 9 -0.1592734454760756 1188 21 10 -0.0089844745225557 1189 21 13 -0.0089844745225554 1190 21 15 0.0390841582127448 1191 21 16 0.0148713592647499 1192 21 17 -0.0709144521598969 1193 21 18 -0.4321965692022627 1194 21 21 0.5966688124758289 1195 21 24 0.2400184788372434 1196 21 25 -0.0139417537392634 1197 21 28 -0.0139417537392634 1198 21 30 0.0601413707717731 1199 22 4 0.0197107196144032 1200 22 7 -0.0628792794486492 1201 22 12 -0.0385060376258405 1202 22 19 0.2954070025843329 1203 22 22 0.2412322840916270 1204 22 27 0.0245880679180167 1205 23 5 0.0197107196144014 1206 23 8 -0.0628792794486519 1207 23 14 -0.0385060376258405 1208 23 20 0.2954070025843356 1209 23 23 0.2412322840916295 1210 23 29 0.0245880679180167 1211 24 1 0.0042367758775324 1212 24 2 0.0440822755474040 1213 24 3 -0.0469925516175201 1214 24 6 -0.1592734454760842 1215 24 9 -0.0679266893440858 1216 24 10 -0.0024239952787055 1217 24 13 -0.0024239952787054 1218 24 15 0.0135781245918521 1219 24 16 0.0043985184691922 1220 24 17 -0.0795686507310114 1221 24 18 -0.2237495987958497 1222 24 21 0.2400184788372434 1223 24 24 0.1083072899949020 1224 24 25 -0.0044899560761194 1225 24 28 -0.0044899560761194 1226 24 30 0.0220130300246595 1227 25 1 -0.0001786145950815 1228 25 2 -0.0107447264499717 1229 25 3 -0.0057778583120663 1230 25 6 0.0089844745225551 1231 25 9 0.0024239952787058 1232 25 10 0.0002859080396687 1233 25 13 0.0002862698451901 1234 25 15 -0.0009558301146250 1235 25 16 -0.0046891955550359 1236 25 17 -0.0027128957812783 1237 25 18 0.0068055402151583 1238 25 21 -0.0139417537392634 1239 25 24 -0.0044899560761194 1240 25 25 0.0024630716171452 1241 25 28 -0.0011647998349447 1242 25 30 -0.0017903296611933 1243 26 11 -0.0000007236110428 1244 26 26 0.0072557429041796 1245 27 4 0.0606601676920459 1246 27 7 0.0385060376258405 1247 27 12 -0.0117547347385637 1248 27 19 0.0486154427939311 1249 27 22 0.0245880679180167 1250 27 27 0.0151140606817835 1251 28 1 -0.0001786145950814 1252 28 2 -0.0107447264499718 1253 28 3 -0.0057778583120664 1254 28 6 0.0089844745225552 1255 28 9 0.0024239952787059 1256 28 10 0.0002862698451901 1257 28 13 0.0002859080396687 1258 28 15 -0.0009558301146250 1259 28 16 -0.0046891955550359 1260 28 17 -0.0027128957812784 1261 28 18 0.0068055402151584 1262 28 21 -0.0139417537392634 1263 28 24 -0.0044899560761194 1264 28 25 -0.0011647998349447 1265 28 28 0.0024630716171452 1266 28 30 -0.0017903296611934 1267 29 5 0.0606601676920462 1268 29 8 0.0385060376258406 1269 29 14 -0.0117547347385638 1270 29 20 0.0486154427939314 1271 29 23 0.0245880679180167 1272 29 29 0.0151140606817835 1273 30 1 -0.0018779283836083 1274 30 2 0.0315815120620071 1275 30 3 0.0096086026595534 1276 30 6 -0.0390841582127465 1277 30 9 -0.0135781245918524 1278 30 10 -0.0009558301146252 1279 30 13 -0.0009558301146252 1280 30 15 0.0037268024094050 1281 30 16 -0.0004665631568131 1282 30 17 -0.0022001910099976 1283 30 18 -0.0395894573096634 1284 30 21 0.0601413707717731 1285 30 24 0.0220130300246595 1286 30 25 -0.0017903296611933 1287 30 28 -0.0017903296611934 1288 30 30 0.0071132610690567 1289 =================================== 1290 End of debug information 1291 =================================== 1292 1293 Parallel integral file used 10 records with 0 large values 1294 1295 1296 Task times cpu: 12.2s wall: 16.6s 1297 1298 1299 NWChem Input Module 1300 ------------------- 1301 1302 1303 Summary of allocated global arrays 1304----------------------------------- 1305 No active global arrays 1306 1307 1308 1309 GA Statistics for process 0 1310 ------------------------------ 1311 1312 create destroy get put acc scatter gather read&inc 1313calls: 2610 2610 1.34e+04 963 6041 0 0 0 1314number of processes/call 5.13e+00 2.70e+00 5.90e+00 0.00e+00 0.00e+00 1315bytes total: 1.77e+09 5.07e+07 4.13e+08 0.00e+00 0.00e+00 0.00e+00 1316bytes remote: 1.26e+09 4.46e+07 3.18e+08 0.00e+00 0.00e+00 0.00e+00 1317Max memory consumed for GA by this process: 2921664 bytes 1318 1319MA_summarize_allocated_blocks: starting scan ... 1320MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 1321MA usage statistics: 1322 1323 allocation statistics: 1324 heap stack 1325 ---- ----- 1326 current number of blocks 0 0 1327 maximum number of blocks 17 47 1328 current total bytes 0 0 1329 maximum total bytes 1060424 22509576 1330 maximum total K-bytes 1061 22510 1331 maximum total M-bytes 2 23 1332 1333 1334 CITATION 1335 -------- 1336 Please cite the following reference when publishing 1337 results obtained with NWChem: 1338 1339 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 1340 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 1341 E. Apra, T.L. Windus, W.A. de Jong 1342 "NWChem: a comprehensive and scalable open-source 1343 solution for large scale molecular simulations" 1344 Comput. Phys. Commun. 181, 1477 (2010) 1345 doi:10.1016/j.cpc.2010.04.018 1346 1347 AUTHORS & CONTRIBUTORS 1348 ---------------------- 1349 E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, 1350 M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, 1351 J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, 1352 R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, 1353 V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 1354 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 1355 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, 1356 R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, 1357 D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, 1358 K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, 1359 B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, 1360 X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, 1361 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. 1362 1363 Total times cpu: 12.2s wall: 18.8s 1364