1 argument 1 = h10_1.2.nw 2 3 4 5============================== echo of input deck ============================== 6start h10_1.2 7 8#permanent_dir /dtemp/emsls50086 9 10echo 11 12geometry units bohr 13symmetry c1 14H 0.0 0.0 0.0 15H 1.2 0.0 0.0 16H 2.4 0.0 0.0 17H 3.6 0.0 0.0 18H 4.8 0.0 0.0 19H 6.0 0.0 0.0 20H 7.2 0.0 0.0 21H 8.4 0.0 0.0 22H 9.6 0.0 0.0 23H 10.8 0.0 0.0 24end 25 26basis 27 * library sto-6g 28end 29 30scf 31thresh 1.0e-10 32tol2e 1.0e-10 33singlet 34rhf 35end 36 37tce 38ccsd 39thresh 1.0e-6 40maxiter 1000 41tilesize 1 422eorb 432emet 13 44end 45 46set tce:print_integrals T 47set tce:qorb 10 48set tce:qela 5 49set tce:qelb 5 50 51task tce energy 52 53 54 55================================================================================ 56 57 58 59 60 61 62 Northwest Computational Chemistry Package (NWChem) 6.8 63 ------------------------------------------------------ 64 65 66 Environmental Molecular Sciences Laboratory 67 Pacific Northwest National Laboratory 68 Richland, WA 99352 69 70 Copyright (c) 1994-2018 71 Pacific Northwest National Laboratory 72 Battelle Memorial Institute 73 74 NWChem is an open-source computational chemistry package 75 distributed under the terms of the 76 Educational Community License (ECL) 2.0 77 A copy of the license is included with this distribution 78 in the LICENSE.TXT file 79 80 ACKNOWLEDGMENT 81 -------------- 82 83 This software and its documentation were developed at the 84 EMSL at Pacific Northwest National Laboratory, a multiprogram 85 national laboratory, operated for the U.S. Department of Energy 86 by Battelle under Contract Number DE-AC05-76RL01830. Support 87 for this work was provided by the Department of Energy Office 88 of Biological and Environmental Research, Office of Basic 89 Energy Sciences, and the Office of Advanced Scientific Computing. 90 91 92 Job information 93 --------------- 94 95 hostname = WE33103 96 program = ../../../bin/MACX64/nwchem 97 date = Mon Dec 3 14:41:26 2018 98 99 compiled = Mon_Dec_03_14:40:38_2018 100 source = /Users/sriram/code/nwchem 101 nwchem branch = Development 102 nwchem revision = nwchem_on_git-704-g72889b618 103 ga revision = 5.6.5 104 use scalapack = F 105 input = h10_1.2.nw 106 prefix = h10_1.2. 107 data base = ./h10_1.2.db 108 status = startup 109 nproc = 1 110 time left = -1s 111 112 113 114 Memory information 115 ------------------ 116 117 heap = 13107196 doubles = 100.0 Mbytes 118 stack = 13107201 doubles = 100.0 Mbytes 119 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 120 total = 52428797 doubles = 400.0 Mbytes 121 verify = yes 122 hardfail = no 123 124 125 Directory information 126 --------------------- 127 128 0 permanent = . 129 0 scratch = . 130 131 132 133 134 NWChem Input Module 135 ------------------- 136 137 138 Turning off AUTOSYM since 139 SYMMETRY directive was detected! 140 141 142 ------ 143 auto-z 144 ------ 145 Looking for out-of-plane bends 146 autoz: insufficient variables 9 24 147 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 148 Looking for out-of-plane bends 149 autoz: insufficient variables 9 24 150 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 151 Looking for out-of-plane bends 152 autoz: insufficient variables 9 24 153 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 154 Looking for out-of-plane bends 155 autoz: insufficient variables 9 24 156 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 157 Looking for out-of-plane bends 158 autoz: insufficient variables 17 24 159 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 160 Looking for out-of-plane bends 161 autoz: insufficient variables 17 24 162 163 AUTOZ failed to generate good internal coordinates. 164 Cartesian coordinates will be used in optimizations. 165 166 167 168 Geometry "geometry" -> "" 169 ------------------------- 170 171 Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) 172 173 No. Tag Charge X Y Z 174 ---- ---------------- ---------- -------------- -------------- -------------- 175 1 H 1.0000 -5.40000000 0.00000000 0.00000000 176 2 H 1.0000 -4.20000000 0.00000000 0.00000000 177 3 H 1.0000 -3.00000000 0.00000000 0.00000000 178 4 H 1.0000 -1.80000000 0.00000000 0.00000000 179 5 H 1.0000 -0.60000000 0.00000000 0.00000000 180 6 H 1.0000 0.60000000 0.00000000 0.00000000 181 7 H 1.0000 1.80000000 0.00000000 0.00000000 182 8 H 1.0000 3.00000000 0.00000000 0.00000000 183 9 H 1.0000 4.20000000 0.00000000 0.00000000 184 10 H 1.0000 5.40000000 0.00000000 0.00000000 185 186 Atomic Mass 187 ----------- 188 189 H 1.007825 190 191 192 Effective nuclear repulsion energy (a.u.) 16.0747354497 193 194 Nuclear Dipole moment (a.u.) 195 ---------------------------- 196 X Y Z 197 ---------------- ---------------- ---------------- 198 0.0000000000 0.0000000000 0.0000000000 199 200 201 XYZ format geometry 202 ------------------- 203 10 204 geometry 205 H -2.85755714 0.00000000 0.00000000 206 H -2.22254445 0.00000000 0.00000000 207 H -1.58753175 0.00000000 0.00000000 208 H -0.95251905 0.00000000 0.00000000 209 H -0.31750635 0.00000000 0.00000000 210 H 0.31750635 0.00000000 0.00000000 211 H 0.95251905 0.00000000 0.00000000 212 H 1.58753175 0.00000000 0.00000000 213 H 2.22254445 0.00000000 0.00000000 214 H 2.85755714 0.00000000 0.00000000 215 216 ============================================================================== 217 internuclear distances 218 ------------------------------------------------------------------------------ 219 center one | center two | atomic units | a.u. 220 ------------------------------------------------------------------------------ 221 2 H | 1 H | 1.20000 | 1.20000 222 3 H | 2 H | 1.20000 | 1.20000 223 4 H | 3 H | 1.20000 | 1.20000 224 5 H | 4 H | 1.20000 | 1.20000 225 6 H | 5 H | 1.20000 | 1.20000 226 7 H | 6 H | 1.20000 | 1.20000 227 8 H | 7 H | 1.20000 | 1.20000 228 9 H | 8 H | 1.20000 | 1.20000 229 10 H | 9 H | 1.20000 | 1.20000 230 ------------------------------------------------------------------------------ 231 number of included internuclear distances: 9 232 ============================================================================== 233 234 235 236 ============================================================================== 237 internuclear angles 238 ------------------------------------------------------------------------------ 239 center 1 | center 2 | center 3 | degrees 240 ------------------------------------------------------------------------------ 241 1 H | 2 H | 3 H | 180.00 242 2 H | 3 H | 4 H | 180.00 243 3 H | 4 H | 5 H | 180.00 244 4 H | 5 H | 6 H | 180.00 245 5 H | 6 H | 7 H | 180.00 246 6 H | 7 H | 8 H | 180.00 247 7 H | 8 H | 9 H | 180.00 248 8 H | 9 H | 10 H | 180.00 249 ------------------------------------------------------------------------------ 250 number of included internuclear angles: 8 251 ============================================================================== 252 253 254 255 256 257 Summary of "ao basis" -> "" (cartesian) 258 ------------------------------------------------------------------------------ 259 Tag Description Shells Functions and Types 260 ---------------- ------------------------------ ------ --------------------- 261 * sto-6g on all atoms 262 263 264 Basis "ao basis" -> "ao basis" (cartesian) 265 ----- 266 H (Hydrogen) 267 ------------ 268 Exponent Coefficients 269 -------------- --------------------------------------------------------- 270 1 S 3.55232212E+01 0.009164 271 1 S 6.51314373E+00 0.049361 272 1 S 1.82214290E+00 0.168538 273 1 S 6.25955266E-01 0.370563 274 1 S 2.43076747E-01 0.416492 275 1 S 1.00112428E-01 0.130334 276 277 278 279 Summary of "ao basis" -> "ao basis" (cartesian) 280 ------------------------------------------------------------------------------ 281 Tag Description Shells Functions and Types 282 ---------------- ------------------------------ ------ --------------------- 283 H sto-6g 1 1 1s 284 285 286 NWChem SCF Module 287 ----------------- 288 289 290 291 ao basis = "ao basis" 292 functions = 10 293 atoms = 10 294 closed shells = 5 295 open shells = 0 296 charge = 0.00 297 wavefunction = RHF 298 input vectors = atomic 299 output vectors = ./h10_1.2.movecs 300 use symmetry = F 301 symmetry adapt = F 302 303 304 Summary of "ao basis" -> "ao basis" (cartesian) 305 ------------------------------------------------------------------------------ 306 Tag Description Shells Functions and Types 307 ---------------- ------------------------------ ------ --------------------- 308 H sto-6g 1 1 1s 309 310 311 312 Forming initial guess at 0.0s 313 314 315 Superposition of Atomic Density Guess 316 ------------------------------------- 317 318 Sum of atomic energies: -4.71039054 319 320 Non-variational initial energy 321 ------------------------------ 322 323 Total energy = -4.969372 324 1-e energy = -34.884715 325 2-e energy = 13.840607 326 HOMO = 0.008807 327 LUMO = 0.437133 328 329 330 Starting SCF solution at 0.1s 331 332 333 334 ---------------------------------------------- 335 Quadratically convergent ROHF 336 337 Convergence threshold : 1.000E-10 338 Maximum no. of iterations : 30 339 Final Fock-matrix accuracy: 1.000E-10 340 ---------------------------------------------- 341 342 343 #quartets = 1.540D+03 #integrals = 1.540D+03 #direct = 0.0% #cached =100.0% 344 345 346 Integral file = ./h10_1.2.aoints.0 347 Record size in doubles = 65536 No. of integs per rec = 43688 348 Max. records in memory = 2 Max. records in file = 261878 349 No. of bits per label = 8 No. of bits per value = 64 350 351 352 iter energy gnorm gmax time 353 ----- ------------------- --------- --------- -------- 354 1 -4.6638819012 3.53D-01 3.04D-01 0.3 355 2 -4.6770617852 8.74D-02 5.22D-02 0.3 356 3 -4.6780551846 1.13D-03 7.65D-04 0.3 357 4 -4.6780553059 2.55D-07 1.63D-07 0.3 358 5 -4.6780553059 4.33D-12 2.04D-12 0.3 359 360 361 Final RHF results 362 ------------------ 363 364 Total SCF energy = -4.678055305885 365 One-electron energy = -34.760712154965 366 Two-electron energy = 14.007921399345 367 Nuclear repulsion energy = 16.074735449735 368 369 Time for solution = 0.2s 370 371 372 Final eigenvalues 373 ----------------- 374 375 1 376 1 -1.0119 377 2 -0.9083 378 3 -0.7424 379 4 -0.5081 380 5 -0.2017 381 6 0.4620 382 7 0.9645 383 8 1.6027 384 9 2.3701 385 10 3.1149 386 387 ROHF Final Molecular Orbital Analysis 388 ------------------------------------- 389 390 Vector 1 Occ=2.000000D+00 E=-1.011940D+00 391 MO Center= 2.1D-13, 0.0D+00, 0.0D+00, r^2= 1.8D+00 392 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 393 ----- ------------ --------------- ----- ------------ --------------- 394 5 0.251694 5 H s 6 0.251694 6 H s 395 4 0.219993 4 H s 7 0.219993 7 H s 396 3 0.177522 3 H s 8 0.177522 8 H s 397 398 Vector 2 Occ=2.000000D+00 E=-9.083271D-01 399 MO Center= 1.0D-12, 0.0D+00, 0.0D+00, r^2= 3.7D+00 400 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 401 ----- ------------ --------------- ----- ------------ --------------- 402 3 0.283931 3 H s 8 -0.283931 8 H s 403 4 0.237105 4 H s 7 -0.237105 7 H s 404 2 0.227328 2 H s 9 -0.227328 9 H s 405 406 Vector 3 Occ=2.000000D+00 E=-7.423562D-01 407 MO Center= -1.2D-12, 0.0D+00, 0.0D+00, r^2= 4.6D+00 408 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 409 ----- ------------ --------------- ----- ------------ --------------- 410 2 0.336608 2 H s 9 0.336608 9 H s 411 5 -0.317350 5 H s 6 -0.317350 6 H s 412 1 0.216923 1 H s 10 0.216923 10 H s 413 3 0.190244 3 H s 8 0.190244 8 H s 414 415 Vector 4 Occ=2.000000D+00 E=-5.080937D-01 416 MO Center= 5.1D-14, 0.0D+00, 0.0D+00, r^2= 5.2D+00 417 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 418 ----- ------------ --------------- ----- ------------ --------------- 419 4 -0.401670 4 H s 7 0.401670 7 H s 420 1 0.374080 1 H s 10 -0.374080 10 H s 421 2 0.336052 2 H s 9 -0.336052 9 H s 422 5 -0.191103 5 H s 6 0.191103 6 H s 423 3 -0.160651 3 H s 8 0.160651 8 H s 424 425 Vector 5 Occ=2.000000D+00 E=-2.017173D-01 426 MO Center= -4.9D-13, 0.0D+00, 0.0D+00, r^2= 4.7D+00 427 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 428 ----- ------------ --------------- ----- ------------ --------------- 429 3 -0.516151 3 H s 8 -0.516151 8 H s 430 1 0.485300 1 H s 10 0.485300 10 H s 431 5 0.448424 5 H s 6 0.448424 6 H s 432 4 -0.321551 4 H s 7 -0.321551 7 H s 433 2 0.151265 2 H s 9 0.151265 9 H s 434 435 Vector 6 Occ=0.000000D+00 E= 4.620187D-01 436 MO Center= -2.3D-12, 0.0D+00, 0.0D+00, r^2= 4.6D+00 437 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 438 ----- ------------ --------------- ----- ------------ --------------- 439 1 0.651325 1 H s 10 -0.651325 10 H s 440 3 -0.616137 3 H s 8 0.616137 8 H s 441 5 0.556994 5 H s 6 -0.556994 6 H s 442 4 0.454075 4 H s 7 -0.454075 7 H s 443 2 -0.335877 2 H s 9 0.335877 9 H s 444 445 Vector 7 Occ=0.000000D+00 E= 9.645316D-01 446 MO Center= 4.8D-13, 0.0D+00, 0.0D+00, r^2= 4.8D+00 447 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 448 ----- ------------ --------------- ----- ------------ --------------- 449 4 -0.923202 4 H s 7 -0.923202 7 H s 450 2 0.864771 2 H s 9 0.864771 9 H s 451 1 -0.779536 1 H s 10 -0.779536 10 H s 452 5 0.521946 5 H s 6 0.521946 6 H s 453 454 Vector 8 Occ=0.000000D+00 E= 1.602731D+00 455 MO Center= 7.3D-12, 0.0D+00, 0.0D+00, r^2= 4.1D+00 456 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 457 ----- ------------ --------------- ----- ------------ --------------- 458 2 1.285377 2 H s 9 -1.285377 9 H s 459 5 1.146383 5 H s 6 -1.146383 6 H s 460 3 -0.856976 3 H s 8 0.856976 8 H s 461 1 -0.756378 1 H s 10 0.756378 10 H s 462 4 -0.229792 4 H s 7 0.229792 7 H s 463 464 Vector 9 Occ=0.000000D+00 E= 2.370146D+00 465 MO Center= -2.0D-12, 0.0D+00, 0.0D+00, r^2= 3.5D+00 466 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 467 ----- ------------ --------------- ----- ------------ --------------- 468 3 1.652550 3 H s 8 1.652550 8 H s 469 2 -1.354725 2 H s 9 -1.354725 9 H s 470 4 -1.334318 4 H s 7 -1.334318 7 H s 471 1 0.619674 1 H s 10 0.619674 10 H s 472 5 0.506668 5 H s 6 0.506668 6 H s 473 474 Vector 10 Occ=0.000000D+00 E= 3.114900D+00 475 MO Center= -3.1D-12, 0.0D+00, 0.0D+00, r^2= 1.7D+00 476 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 477 ----- ------------ --------------- ----- ------------ --------------- 478 5 1.963966 5 H s 6 -1.963966 6 H s 479 4 -1.771485 4 H s 7 1.771485 7 H s 480 3 1.404750 3 H s 8 -1.404750 8 H s 481 2 -0.902132 2 H s 9 0.902132 9 H s 482 1 0.360239 1 H s 10 -0.360239 10 H s 483 484 485 center of mass 486 -------------- 487 x = 0.00000000 y = 0.00000000 z = 0.00000000 488 489 moments of inertia (a.u.) 490 ------------------ 491 0.000000000000 0.000000000000 0.000000000000 492 0.000000000000 119.729610000000 0.000000000000 493 0.000000000000 0.000000000000 119.729610000000 494 495 Mulliken analysis of the total density 496 -------------------------------------- 497 498 Atom Charge Shell Charges 499 ----------- ------ ------------------------------------------------------- 500 1 H 1 1.07 1.07 501 2 H 1 0.98 0.98 502 3 H 1 1.00 1.00 503 4 H 1 0.96 0.96 504 5 H 1 0.98 0.98 505 6 H 1 0.98 0.98 506 7 H 1 0.96 0.96 507 8 H 1 1.00 1.00 508 9 H 1 0.98 0.98 509 10 H 1 1.07 1.07 510 511 Multipole analysis of the density wrt the origin 512 ------------------------------------------------ 513 514 L x y z total open nuclear 515 - - - - ----- ---- ------- 516 0 0 0 0 -0.000000 0.000000 10.000000 517 518 1 1 0 0 0.000000 0.000000 0.000000 519 1 0 1 0 0.000000 0.000000 0.000000 520 1 0 0 1 0.000000 0.000000 0.000000 521 522 2 2 0 0 -11.917643 0.000000 118.800000 523 2 1 1 0 0.000000 0.000000 0.000000 524 2 1 0 1 0.000000 0.000000 0.000000 525 2 0 2 0 -6.190796 0.000000 0.000000 526 2 0 1 1 0.000000 0.000000 0.000000 527 2 0 0 2 -6.190796 0.000000 0.000000 528 529 530 Parallel integral file used 1 records with 0 large values 531 532 ------------------------------------ 533 Number of active orbitals 10 534 Number of active alpha electrons 5 535 Number of active beta electrons 5 536 ------------------------------------ 537 NWChem Extensible Many-Electron Theory Module 538 --------------------------------------------- 539 540 ====================================================== 541 This portion of the program was automatically 542 generated by a Tensor Contraction Engine (TCE). 543 The development of this portion of the program 544 and TCE was supported by US Department of Energy, 545 Office of Science, Office of Basic Energy Science. 546 TCE is a product of Battelle and PNNL. 547 Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). 548 ====================================================== 549 550 General Information 551 ------------------- 552 Number of processors : 1 553 Wavefunction type : Restricted Hartree-Fock 554 No. of electrons : 10 555 Alpha electrons : 5 556 Beta electrons : 5 557 No. of orbitals : 20 558 Alpha orbitals : 10 559 Beta orbitals : 10 560 Alpha frozen cores : 0 561 Beta frozen cores : 0 562 Alpha frozen virtuals : 0 563 Beta frozen virtuals : 0 564 Spin multiplicity : singlet 565 Number of AO functions : 10 566 Number of AO shells : 10 567 Use of symmetry is : off 568 Symmetry adaption is : off 569 Schwarz screening : 0.10D-09 570 571 Correlation Information 572 ----------------------- 573 Calculation type : Coupled-cluster singles & doubles 574 Perturbative correction : none 575 Max iterations : 1000 576 Residual threshold : 0.10D-05 577 T(0) DIIS level shift : 0.00D+00 578 L(0) DIIS level shift : 0.00D+00 579 T(1) DIIS level shift : 0.00D+00 580 L(1) DIIS level shift : 0.00D+00 581 T(R) DIIS level shift : 0.00D+00 582 T(I) DIIS level shift : 0.00D+00 583 CC-T/L Amplitude update : 5-th order DIIS 584 I/O scheme : Global Array Library 585 L-threshold : 0.10D-05 586 EOM-threshold : 0.10D-05 587 no EOMCCSD initial starts read in 588 hftype RHF 589 TCE RESTART OPTIONS 590 READ_INT: F 591 WRITE_INT: F 592 READ_TA: F 593 WRITE_TA: F 594 READ_XA: F 595 WRITE_XA: F 596 READ_IN3: F 597 WRITE_IN3: F 598 SLICE: F 599 D4D5: F 600 601 Memory Information 602 ------------------ 603 Available GA space size is 26214300 doubles 604 Available MA space size is 26212972 doubles 605 606 Maximum block size supplied by input 607 Maximum block size 1 doubles 608 609 tile_dim = 1 610 611 Block Spin Irrep Size Offset Alpha 612 ------------------------------------------------- 613 1 alpha a 1 doubles 0 1 614 2 alpha a 1 doubles 1 2 615 3 alpha a 1 doubles 2 3 616 4 alpha a 1 doubles 3 4 617 5 alpha a 1 doubles 4 5 618 6 beta a 1 doubles 5 1 619 7 beta a 1 doubles 6 2 620 8 beta a 1 doubles 7 3 621 9 beta a 1 doubles 8 4 622 10 beta a 1 doubles 9 5 623 11 alpha a 1 doubles 10 11 624 12 alpha a 1 doubles 11 12 625 13 alpha a 1 doubles 12 13 626 14 alpha a 1 doubles 13 14 627 15 alpha a 1 doubles 14 15 628 16 beta a 1 doubles 15 11 629 17 beta a 1 doubles 16 12 630 18 beta a 1 doubles 17 13 631 19 beta a 1 doubles 18 14 632 20 beta a 1 doubles 19 15 633 634 Global array virtual files algorithm will be used 635 636 Parallel file system coherency ......... OK 637 638 #quartets = 1.540D+03 #integrals = 1.540D+03 #direct = 0.0% #cached =100.0% 639 640 641 Integral file = ./h10_1.2.aoints.0 642 Record size in doubles = 65536 No. of integs per rec = 43688 643 Max. records in memory = 2 Max. records in file = 261878 644 No. of bits per label = 8 No. of bits per value = 64 645 646 647 Fock matrix recomputed 648 1-e file size = 100 649 1-e file name = ./h10_1.2.f1 650 Cpu & wall time / sec 0.1 0.1 651 4-electron integrals stored in orbital form 652 653 v2 file size = 1540 654 4-index algorithm nr. 13 is used 655 imaxsize = 30 656 imaxsize ichop = 0 657 begin_one_electron_integrals 658 1 1 -3.9449730824 659 3 1 0.1825720016 660 5 1 0.0544261613 661 7 1 -0.0245121207 662 9 1 0.0192060504 663 2 2 -3.6916803463 664 4 2 0.2805540306 665 6 2 0.0833847141 666 8 2 -0.0559954723 667 10 2 0.0064350781 668 1 3 0.1825720016 669 3 3 -3.4668566940 670 5 3 0.3418315268 671 7 3 -0.1517857386 672 9 3 0.0345076433 673 2 4 0.2805540306 674 4 4 -3.2206543515 675 6 4 0.3856373822 676 8 4 -0.1168206700 677 10 4 0.0297773199 678 1 5 0.0544261613 679 3 5 0.3418315268 680 5 5 -3.0561916033 681 7 5 -0.3272823664 682 9 5 0.0924009273 683 2 6 0.0833847141 684 4 6 0.3856373822 685 6 6 -2.7882946498 686 8 6 -0.3295384693 687 10 6 0.0750591026 688 1 7 -0.0245121207 689 3 7 -0.1517857386 690 5 7 -0.3272823664 691 7 7 -2.3726882996 692 9 7 -0.2925938512 693 2 8 -0.0559954723 694 4 8 -0.1168206700 695 6 8 -0.3295384693 696 8 8 -1.9292111584 697 10 8 -0.2035148766 698 1 9 0.0192060504 699 3 9 0.0345076433 700 5 9 0.0924009273 701 7 9 -0.2925938512 702 9 9 -1.3573873089 703 2 10 0.0064350781 704 4 10 0.0297773199 705 6 10 0.0750591026 706 8 10 -0.2035148766 707 10 10 -0.8851783644 708 end_one_electron_integrals 709 begin_two_electron_integrals 710 1 1 1 1 0.4473701547 711 2 1 2 1 0.1355031608 712 3 1 1 1 -0.0817517085 713 3 1 3 1 0.0893376567 714 3 1 2 2 0.0145420177 715 4 1 2 1 -0.0543312237 716 4 1 4 1 0.0633723543 717 4 1 3 2 0.0127786375 718 5 1 1 1 0.0058969713 719 5 1 3 1 -0.0426277206 720 5 1 5 1 0.0575012037 721 5 1 2 2 -0.0408573277 722 5 1 4 2 0.0165474002 723 5 1 3 3 0.0142706645 724 5 1 4 4 -0.0052019463 725 6 1 2 1 0.0080267983 726 6 1 4 1 -0.0333134943 727 6 1 6 1 0.0494804273 728 6 1 3 2 -0.0311810717 729 6 1 5 2 0.0101106235 730 6 1 4 3 0.0105029213 731 6 1 5 4 -0.0022905602 732 7 1 1 1 -0.0011522596 733 7 1 3 1 -0.0024129612 734 7 1 5 1 0.0256407813 735 7 1 7 1 0.0373501585 736 7 1 2 2 -0.0037581759 737 7 1 4 2 0.0251292467 738 7 1 6 2 -0.0161028989 739 7 1 3 3 0.0248817149 740 7 1 5 3 -0.0107752169 741 7 1 4 4 -0.0103270037 742 7 1 6 4 0.0027042896 743 7 1 5 5 0.0020213111 744 7 1 6 6 0.0021206428 745 8 1 2 1 0.0010418243 746 8 1 4 1 -0.0033484004 747 8 1 6 1 0.0233599627 748 8 1 8 1 0.0352030659 749 8 1 3 2 -0.0041633191 750 8 1 5 2 0.0204825997 751 8 1 7 2 0.0109076746 752 8 1 4 3 0.0202832305 753 8 1 6 3 -0.0141354796 754 8 1 5 4 -0.0110924806 755 8 1 7 4 0.0011375305 756 8 1 6 5 0.0025951199 757 8 1 7 6 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-0.0011863089 1401 10 8 3 3 0.0105030768 1402 10 8 5 3 -0.0677930007 1403 10 8 7 3 -0.0487066734 1404 10 8 9 3 -0.0062771171 1405 10 8 4 4 0.0015389764 1406 10 8 6 4 -0.0636852414 1407 10 8 8 4 -0.0491097738 1408 10 8 10 4 0.0004857854 1409 10 8 5 5 0.0186852702 1410 10 8 7 5 0.0686484165 1411 10 8 9 5 0.0556017676 1412 10 8 6 6 0.0205703738 1413 10 8 8 6 0.0807194283 1414 10 8 10 6 0.0513300511 1415 10 8 7 7 0.0072936670 1416 10 8 9 7 0.0808163984 1417 10 8 8 8 0.0200566431 1418 10 8 10 8 0.1299368472 1419 10 8 9 9 -0.0158550257 1420 9 9 1 1 0.4057179264 1421 9 9 3 1 0.0051350422 1422 9 9 5 1 -0.0418881937 1423 9 9 7 1 -0.0041531431 1424 9 9 9 1 0.0000828714 1425 9 9 2 2 0.4183200023 1426 9 9 4 2 -0.0427849111 1427 9 9 6 2 -0.0410900230 1428 9 9 8 2 -0.0054608384 1429 9 9 3 3 0.3779723179 1430 9 9 5 3 -0.0467814089 1431 9 9 7 3 0.0482533621 1432 9 9 9 3 0.0030905347 1433 9 9 4 4 0.3757226096 1434 9 9 6 4 -0.0498741295 1435 9 9 8 4 0.0528425716 1436 9 9 5 5 0.3904709016 1437 9 9 7 5 0.0506158608 1438 9 9 9 5 -0.0504361587 1439 9 9 6 6 0.4025820914 1440 9 9 8 6 0.0434448640 1441 9 9 7 7 0.4107181666 1442 9 9 9 7 0.0396284396 1443 9 9 8 8 0.4315760534 1444 9 9 9 9 0.4954405542 1445 10 9 2 1 0.1542747164 1446 10 9 4 1 -0.0624005495 1447 10 9 6 1 0.0086094418 1448 10 9 8 1 0.0010513399 1449 10 9 10 1 0.0006224428 1450 10 9 3 2 0.1029098405 1451 10 9 5 2 -0.0704467598 1452 10 9 7 2 -0.0037969277 1453 10 9 9 2 0.0004729015 1454 10 9 4 3 0.0948298243 1455 10 9 6 3 -0.0752517699 1456 10 9 8 3 -0.0074496544 1457 10 9 10 3 -0.0019383363 1458 10 9 5 4 0.1079289392 1459 10 9 7 4 0.0698806235 1460 10 9 9 4 -0.0004339755 1461 10 9 6 5 0.0941383700 1462 10 9 8 5 0.0813668168 1463 10 9 10 5 0.0049219985 1464 10 9 7 6 -0.1190065277 1465 10 9 9 6 -0.0789267836 1466 10 9 8 7 0.1156291928 1467 10 9 10 7 0.0740990175 1468 10 9 9 8 -0.1300505179 1469 10 9 10 9 0.2057413535 1470 10 10 1 1 0.4989900653 1471 10 10 3 1 -0.0934729544 1472 10 10 5 1 0.0053406562 1473 10 10 7 1 -0.0016057399 1474 10 10 9 1 -0.0009290800 1475 10 10 2 2 0.4066176352 1476 10 10 4 2 -0.1050042951 1477 10 10 6 2 0.0101894421 1478 10 10 8 2 0.0016085362 1479 10 10 10 2 -0.0018359737 1480 10 10 3 3 0.3918875729 1481 10 10 5 3 -0.1153511952 1482 10 10 7 3 -0.0002878890 1483 10 10 9 3 -0.0035169085 1484 10 10 4 4 0.3809137084 1485 10 10 6 4 -0.1146489260 1486 10 10 8 4 0.0040264192 1487 10 10 10 4 0.0006004906 1488 10 10 5 5 0.4134520985 1489 10 10 7 5 0.1209319665 1490 10 10 9 5 0.0055179323 1491 10 10 6 6 0.4279990392 1492 10 10 8 6 0.1259896489 1493 10 10 10 6 -0.0002145217 1494 10 10 7 7 0.4237336239 1495 10 10 9 7 0.1228166105 1496 10 10 8 8 0.4586659221 1497 10 10 10 8 0.1179117535 1498 10 10 9 9 0.4873612093 1499 10 10 10 10 0.6193103430 1500 end_two_electron_integrals 1501 enrep_tce = 16.074735449735449 1502 EHF(A) = -4.67805531 1503 EHF(total) = -4.67805531 1504 Shift (HFtot-HFA) = 0.00000000 1505 Cpu & wall time / sec 0.3 0.3 1506 T1-number-of-tasks 25 1507 1508 t1 file size = 25 1509 t1 file name = ./h10_1.2.t1 1510 t1 file handle = -998 1511 T2-number-of-boxes 850 1512 1513 t2 file size = 850 1514 t2 file name = ./h10_1.2.t2 1515 t2 file handle = -996 1516 1517 CCSD iterations 1518 ----------------------------------------------------------------- 1519 Iter Residuum Correlation Cpu Wall V2*C2 1520 ----------------------------------------------------------------- 1521 1 0.1108575907853 -0.0671776320206 8.5 8.5 0.2 1522 2 0.0385442700443 -0.0807814818756 8.5 8.5 0.2 1523 3 0.0162092061744 -0.0849015490569 8.5 8.5 0.2 1524 4 0.0075876995447 -0.0863932182693 8.5 8.5 0.2 1525 5 0.0037765192329 -0.0870142907390 8.5 8.5 0.2 1526 MICROCYCLE DIIS UPDATE: 5 5 1527 6 0.0004026536859 -0.0875526597541 8.5 8.5 0.2 1528 7 0.0001616299266 -0.0875517026886 8.5 8.5 0.2 1529 8 0.0000702393544 -0.0875533119647 8.5 8.5 0.2 1530 9 0.0000353775639 -0.0875537422508 8.4 8.4 0.2 1531 10 0.0000178575331 -0.0875542712424 8.5 8.5 0.2 1532 MICROCYCLE DIIS UPDATE: 10 5 1533 11 0.0000034271930 -0.0875547992907 8.8 8.8 0.2 1534 12 0.0000012528245 -0.0875550792368 8.6 8.6 0.2 1535 13 0.0000005894798 -0.0875551928978 8.6 8.6 0.2 1536 ----------------------------------------------------------------- 1537 Iterations converged 1538 CCSD correlation energy / hartree = -0.087555192897768 1539 CCSD total energy / hartree = -4.765610498783070 1540 1541 Singles contributions 1542 1543 Doubles contributions 1544 6a (alpha) 6a (beta ) --- 5a (alpha) 5a (beta ) -0.1289761732 1545 Ground state specification: 1546 exp(T)|Ref>~(1+T)|Ref> 1547 ------- a(p)+/a(q) strings ---------- 1548 1549 singles norm 1550 1551 doubles norm 1552 1553 Reference string 1554 0.99178492489049086 :(1a)+ (2a)+ (3a)+ (4a)+ (5a)+ (1b)+ (2b)+ (3b)+ (4b)+ (5b)+ |0> 1555 1556 Singles strings 1557 1558 Doubles strings 1559 -0.12791662425175096 :(6a)+ (6b)+ (5b) (5a) (1a)+ (2a)+ (3a)+ (4a)+ (5a)+ (1b)+ (2b)+ (3b)+ (4b)+ (5b)+ |0> 1560 ------------------------------------- 1561 1562 Parallel integral file used 1 records with 0 large values 1563 1564 1565 Task times cpu: 111.9s wall: 111.9s 1566 1567 1568 NWChem Input Module 1569 ------------------- 1570 1571 1572 Summary of allocated global arrays 1573----------------------------------- 1574 No active global arrays 1575 1576 1577 1578 GA Statistics for process 0 1579 ------------------------------ 1580 1581 create destroy get put acc scatter gather read&inc 1582calls: 1691 1691 1.70e+07 4.71e+04 7.67e+05 0 0 8.82e+05 1583number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 1584bytes total: 1.41e+08 8.10e+05 6.19e+06 0.00e+00 0.00e+00 7.05e+06 1585bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1586Max memory consumed for GA by this process: 130736 bytes 1587 1588MA_summarize_allocated_blocks: starting scan ... 1589MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks 1590MA usage statistics: 1591 1592 allocation statistics: 1593 heap stack 1594 ---- ----- 1595 current number of blocks 0 0 1596 maximum number of blocks 17 33 1597 current total bytes 0 0 1598 maximum total bytes 1059440 22509416 1599 maximum total K-bytes 1060 22510 1600 maximum total M-bytes 2 23 1601 1602 1603 CITATION 1604 -------- 1605 Please cite the following reference when publishing 1606 results obtained with NWChem: 1607 1608 M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, 1609 T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, 1610 E. Apra, T.L. Windus, W.A. de Jong 1611 "NWChem: a comprehensive and scalable open-source 1612 solution for large scale molecular simulations" 1613 Comput. Phys. Commun. 181, 1477 (2010) 1614 doi:10.1016/j.cpc.2010.04.018 1615 1616 AUTHORS 1617 ------- 1618 E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, 1619 T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, 1620 J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, 1621 S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, 1622 Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, 1623 D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, 1624 A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, 1625 P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, 1626 M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, 1627 M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, 1628 Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, 1629 G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, 1630 J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, 1631 P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, 1632 D. Elwood, E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, 1633 J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, 1634 T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, 1635 M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. 1636 1637 Total times cpu: 112.0s wall: 112.0s 1638