1refund: UserID = kowalski 2refund: SLURM Job ID = 2704411 3refund: Number of nodes = 1 4refund: Number of cores per node = 16 5refund: Number of cores = 16 6refund: Amount of time requested = 0:30 7refund: Directory = /home/kowalski/NWCHEM_GITHUB/nwchem_2018_clean/QA/chem_library_tests/LiH_sto3G_FCI 8 9Processor list 10 11g974 12 13 argument 1 = /home/kowalski/NWCHEM_GITHUB/nwchem_2018_clean/QA/chem_library_tests/LiH_sto3G_FCI/lih_sto-3g_fci_1.000.nw 14All connections between all procs tested: SUCCESS 15 16 17 18============================== echo of input deck ============================== 19start lih_rhf_sto-3g_fci_1.000 20 21echo 22 23geometry units angstrom 24symmetry c1 25Li 0.000000000000000 0.000000000000000 0.000000000000000 26H 0.000000000000000 0.000000000000000 1.000000000000000 27end 28 29basis 30H library sto-3g 31Li library sto-3g 32end 33 34scf 35thresh 1.0e-10 36tol2e 1.0e-10 37singlet 38rhf 39end 40 41tce 42ccsd 43tilesize 1 442eorb 452emet 13 46nroots 5 47thresh 1.0e-6 48end 49 50set tce:print_integrals T 51set tce:qorb 6 52set tce:qela 2 53set tce:qelb 2 54 55task tce energy 56 57mcscf 58 active 6 59 actelec 4 60 multiplicity 1 61end 62 63task mcscf 64================================================================================ 65 66 67 68 69 70 71 Northwest Computational Chemistry Package (NWChem) 6.8 72 ------------------------------------------------------ 73 74 75 Environmental Molecular Sciences Laboratory 76 Pacific Northwest National Laboratory 77 Richland, WA 99352 78 79 Copyright (c) 1994-2018 80 Pacific Northwest National Laboratory 81 Battelle Memorial Institute 82 83 NWChem is an open-source computational chemistry package 84 distributed under the terms of the 85 Educational Community License (ECL) 2.0 86 A copy of the license is included with this distribution 87 in the LICENSE.TXT file 88 89 ACKNOWLEDGMENT 90 -------------- 91 92 This software and its documentation were developed at the 93 EMSL at Pacific Northwest National Laboratory, a multiprogram 94 national laboratory, operated for the U.S. Department of Energy 95 by Battelle under Contract Number DE-AC05-76RL01830. Support 96 for this work was provided by the Department of Energy Office 97 of Biological and Environmental Research, Office of Basic 98 Energy Sciences, and the Office of Advanced Scientific Computing. 99 100 101 Job information 102 --------------- 103 104 hostname = g974 105 program = /home/kowalski/NWCHEM_GITHUB/nwchem_2018_clean/bin/LINUX64/nwchem 106 date = Thu Oct 18 14:10:06 2018 107 108 compiled = Thu_Oct_18_11:35:40_2018 109 source = /home/kowalski/NWCHEM_GITHUB/nwchem_2018_clean 110 nwchem branch = Development 111 nwchem revision = nwchem_on_git-644-g67ea22a 112 ga revision = 5.6.5 113 use scalapack = T 114 input = /home/kowalski/NWCHEM_GITHUB/nwchem_2018_clean/QA/chem_library_tests/LiH_sto3G_FCI/lih_sto-3g_fci_1.000.nw 115 prefix = lih_rhf_sto-3g_fci_1.000. 116 data base = ./lih_rhf_sto-3g_fci_1.000.db 117 status = startup 118 nproc = 16 119 time left = -1s 120 121 122 123 Memory information 124 ------------------ 125 126 heap = 13107198 doubles = 100.0 Mbytes 127 stack = 13107195 doubles = 100.0 Mbytes 128 global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) 129 total = 52428793 doubles = 400.0 Mbytes 130 verify = yes 131 hardfail = no 132 133 134 Directory information 135 --------------------- 136 137 0 permanent = . 138 0 scratch = . 139 140 141 142 143 NWChem Input Module 144 ------------------- 145 146 147 148 Scaling coordinates for geometry "geometry" by 1.889725989 149 (inverse scale = 0.529177249) 150 151 Turning off AUTOSYM since 152 SYMMETRY directive was detected! 153 154 155 ------ 156 auto-z 157 ------ 158 no constraints, skipping 0.000000000000000E+000 159 no constraints, skipping 0.000000000000000E+000 160 161 162 Geometry "geometry" -> "" 163 ------------------------- 164 165 Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) 166 167 No. Tag Charge X Y Z 168 ---- ---------------- ---------- -------------- -------------- -------------- 169 1 Li 3.0000 0.00000000 0.00000000 -0.25000000 170 2 H 1.0000 0.00000000 0.00000000 0.75000000 171 172 Atomic Mass 173 ----------- 174 175 Li 7.016000 176 H 1.007825 177 178 179 Effective nuclear repulsion energy (a.u.) 1.5875317470 180 181 Nuclear Dipole moment (a.u.) 182 ---------------------------- 183 X Y Z 184 ---------------- ---------------- ---------------- 185 0.0000000000 0.0000000000 0.0000000000 186 187 188 189 Z-matrix (autoz) 190 -------- 191 192 Units are Angstrom for bonds and degrees for angles 193 194 Type Name I J K L M Value 195 ----------- -------- ----- ----- ----- ----- ----- ---------- 196 1 Stretch 1 2 1.00000 197 198 199 XYZ format geometry 200 ------------------- 201 2 202 geometry 203 Li 0.00000000 0.00000000 -0.25000000 204 H 0.00000000 0.00000000 0.75000000 205 206 ============================================================================== 207 internuclear distances 208 ------------------------------------------------------------------------------ 209 center one | center two | atomic units | angstroms 210 ------------------------------------------------------------------------------ 211 2 H | 1 Li | 1.88973 | 1.00000 212 ------------------------------------------------------------------------------ 213 number of included internuclear distances: 1 214 ============================================================================== 215 216 217 218 library name resolved from: environment 219 library file name is: < 220 /home/scicons/cascade/apps/nwchem-6.8.1_rhel7/src/basis/libraries/> 221 222 Basis "ao basis" -> "" (cartesian) 223 ----- 224 H (Hydrogen) 225 ------------ 226 Exponent Coefficients 227 -------------- --------------------------------------------------------- 228 1 S 3.42525091E+00 0.154329 229 1 S 6.23913730E-01 0.535328 230 1 S 1.68855400E-01 0.444635 231 232 Li (Lithium) 233 ------------ 234 Exponent Coefficients 235 -------------- --------------------------------------------------------- 236 1 S 1.61195750E+01 0.154329 237 1 S 2.93620070E+00 0.535328 238 1 S 7.94650500E-01 0.444635 239 240 2 S 6.36289700E-01 -0.099967 241 2 S 1.47860100E-01 0.399513 242 2 S 4.80887000E-02 0.700115 243 244 3 P 6.36289700E-01 0.155916 245 3 P 1.47860100E-01 0.607684 246 3 P 4.80887000E-02 0.391957 247 248 249 250 Summary of "ao basis" -> "" (cartesian) 251 ------------------------------------------------------------------------------ 252 Tag Description Shells Functions and Types 253 ---------------- ------------------------------ ------ --------------------- 254 H sto-3g 1 1 1s 255 Li sto-3g 3 5 2s1p 256 257 258 NWChem SCF Module 259 ----------------- 260 261 262 263 ao basis = "ao basis" 264 functions = 6 265 atoms = 2 266 closed shells = 2 267 open shells = 0 268 charge = 0.00 269 wavefunction = RHF 270 input vectors = atomic 271 output vectors = ./lih_rhf_sto-3g_fci_1.000.movecs 272 use symmetry = F 273 symmetry adapt = F 274 275 276 Summary of "ao basis" -> "ao basis" (cartesian) 277 ------------------------------------------------------------------------------ 278 Tag Description Shells Functions and Types 279 ---------------- ------------------------------ ------ --------------------- 280 H sto-3g 1 1 1s 281 Li sto-3g 3 5 2s1p 282 283 284 285 Forming initial guess at 0.6s 286 287 288 Superposition of Atomic Density Guess 289 ------------------------------------- 290 291 Sum of atomic energies: -7.78210783 292 293 Non-variational initial energy 294 ------------------------------ 295 296 Total energy = -7.643637 297 1-e energy = -13.153592 298 2-e energy = 3.922424 299 HOMO = -0.274246 300 LUMO = 0.037766 301 302 303 Starting SCF solution at 0.6s 304 305 306 307 ---------------------------------------------- 308 Quadratically convergent ROHF 309 310 Convergence threshold : 1.000E-10 311 Maximum no. of iterations : 30 312 Final Fock-matrix accuracy: 1.000E-10 313 ---------------------------------------------- 314 315 316 iter energy gnorm gmax time 317 ----- ------------------- --------- --------- -------- 318 1 -7.7585218365 1.89D-01 1.54D-01 0.0 319 2 -7.7664074832 5.92D-02 3.73D-02 0.0 320 3 -7.7673606432 1.79D-03 1.41D-03 0.0 321 4 -7.7673620995 2.97D-06 2.14D-06 0.0 322 5 -7.7673620995 6.06D-12 4.83D-12 0.0 323 324 325 Final RHF results 326 ------------------ 327 328 Total SCF energy = -7.767362099530 329 One-electron energy = -13.334674655596 330 Two-electron energy = 3.979780809067 331 Nuclear repulsion energy = 1.587531746999 332 333 Time for solution = 0.0s 334 335 336 Final eigenvalues 337 ----------------- 338 339 1 340 1 -2.3709 341 2 -0.3167 342 3 0.0768 343 4 0.1579 344 5 0.1579 345 6 0.6130 346 347 ROHF Final Molecular Orbital Analysis 348 ------------------------------------- 349 350 Vector 2 Occ=2.000000D+00 E=-3.166571D-01 351 MO Center= -1.1D-16, 2.0D-16, 7.5D-01, r^2= 1.3D+00 352 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 353 ----- ------------ --------------- ----- ------------ --------------- 354 6 0.546147 2 H s 2 0.387975 1 Li s 355 5 0.379135 1 Li pz 1 -0.255706 1 Li s 356 357 Vector 3 Occ=0.000000D+00 E= 7.684842D-02 358 MO Center= 1.9D-16, -2.2D-16, -1.1D+00, r^2= 2.6D+00 359 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 360 ----- ------------ --------------- ----- ------------ --------------- 361 2 0.835682 1 Li s 5 -0.587902 1 Li pz 362 1 -0.191867 1 Li s 363 364 Vector 4 Occ=0.000000D+00 E= 1.579387D-01 365 MO Center= -1.2D-17, -2.4D-17, -2.5D-01, r^2= 3.3D+00 366 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 367 ----- ------------ --------------- ----- ------------ --------------- 368 4 0.895640 1 Li py 3 0.444780 1 Li px 369 370 Vector 5 Occ=0.000000D+00 E= 1.579387D-01 371 MO Center= -2.2D-16, 1.1D-16, -2.5D-01, r^2= 3.3D+00 372 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 373 ----- ------------ --------------- ----- ------------ --------------- 374 3 0.895640 1 Li px 4 -0.444780 1 Li py 375 376 Vector 6 Occ=0.000000D+00 E= 6.129992D-01 377 MO Center= 1.7D-16, -6.7D-17, 5.9D-01, r^2= 3.0D+00 378 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function 379 ----- ------------ --------------- ----- ------------ --------------- 380 6 1.472411 2 H s 5 -1.120790 1 Li pz 381 2 -0.927777 1 Li s 382 383 384 center of mass 385 -------------- 386 x = 0.00000000 y = 0.00000000 z = -0.23507424 387 388 moments of inertia (a.u.) 389 ------------------ 390 3.146957885713 0.000000000000 0.000000000000 391 0.000000000000 3.146957885713 0.000000000000 392 0.000000000000 0.000000000000 0.000000000000 393 394 Mulliken analysis of the total density 395 -------------------------------------- 396 397 Atom Charge Shell Charges 398 ----------- ------ ------------------------------------------------------- 399 1 Li 3 2.99 1.99 0.49 0.51 400 2 H 1 1.01 1.01 401 402 Multipole analysis of the density wrt the origin 403 ------------------------------------------------ 404 405 L x y z total open nuclear 406 - - - - ----- ---- ------- 407 0 0 0 0 -0.000000 0.000000 4.000000 408 409 1 1 0 0 0.000000 0.000000 0.000000 410 1 0 1 0 -0.000000 0.000000 0.000000 411 1 0 0 1 -1.895233 0.000000 0.000000 412 413 2 2 0 0 -3.654335 0.000000 0.000000 414 2 1 1 0 0.000000 0.000000 0.000000 415 2 1 0 1 0.000000 0.000000 0.000000 416 2 0 2 0 -3.654335 0.000000 0.000000 417 2 0 1 1 -0.000000 0.000000 0.000000 418 2 0 0 2 -4.632890 0.000000 2.678298 419 420 ------------------------------------ 421 Number of active orbitals 6 422 Number of active alpha electrons 2 423 Number of active beta electrons 2 424 ------------------------------------ 425 NWChem Extensible Many-Electron Theory Module 426 --------------------------------------------- 427 428 ====================================================== 429 This portion of the program was automatically 430 generated by a Tensor Contraction Engine (TCE). 431 The development of this portion of the program 432 and TCE was supported by US Department of Energy, 433 Office of Science, Office of Basic Energy Science. 434 TCE is a product of Battelle and PNNL. 435 Please cite: S.Hirata, J.Phys.Chem.A 107, 9887 (2003). 436 ====================================================== 437 438 General Information 439 ------------------- 440 Number of processors : 16 441 Wavefunction type : Restricted Hartree-Fock 442 No. of electrons : 4 443 Alpha electrons : 2 444 Beta electrons : 2 445 No. of orbitals : 12 446 Alpha orbitals : 6 447 Beta orbitals : 6 448 Alpha frozen cores : 0 449 Beta frozen cores : 0 450 Alpha frozen virtuals : 0 451 Beta frozen virtuals : 0 452 Spin multiplicity : singlet 453 Number of AO functions : 6 454 Number of AO shells : 4 455 Use of symmetry is : off 456 Symmetry adaption is : off 457 Schwarz screening : 0.10D-09 458 459 Correlation Information 460 ----------------------- 461 Calculation type : Coupled-cluster singles & doubles 462 Perturbative correction : none 463 Max iterations : 100 464 Residual threshold : 0.10D-05 465 T(0) DIIS level shift : 0.00D+00 466 L(0) DIIS level shift : 0.00D+00 467 T(1) DIIS level shift : 0.00D+00 468 L(1) DIIS level shift : 0.00D+00 469 T(R) DIIS level shift : 0.00D+00 470 T(I) DIIS level shift : 0.00D+00 471 CC-T/L Amplitude update : 5-th order DIIS 472 No. of excited states : 5 473 Target root : 1 474 Target symmetry : none 475 Symmetry restriction : off 476 Dipole & oscillator str : off 477 I/O scheme : Global Array Library 478 L-threshold : 0.10D-05 479 EOM-threshold : 0.10D-05 480 no EOMCCSD initial starts read in 481 TCE RESTART OPTIONS 482 READ_INT: F 483 WRITE_INT: F 484 READ_TA: F 485 WRITE_TA: F 486 READ_XA: F 487 WRITE_XA: F 488 READ_IN3: F 489 WRITE_IN3: F 490 SLICE: F 491 D4D5: F 492 493 Memory Information 494 ------------------ 495 Available GA space size is 419430364 doubles 496 Available MA space size is 26213748 doubles 497 498 Maximum block size supplied by input 499 Maximum block size 1 doubles 500 501 tile_dim = 1 502 503 Block Spin Irrep Size Offset Alpha 504 ------------------------------------------------- 505 1 alpha a 1 doubles 0 1 506 2 alpha a 1 doubles 1 2 507 3 beta a 1 doubles 2 1 508 4 beta a 1 doubles 3 2 509 5 alpha a 1 doubles 4 5 510 6 alpha a 1 doubles 5 6 511 7 alpha a 1 doubles 6 7 512 8 alpha a 1 doubles 7 8 513 9 beta a 1 doubles 8 5 514 10 beta a 1 doubles 9 6 515 11 beta a 1 doubles 10 7 516 12 beta a 1 doubles 11 8 517 518 Global array virtual files algorithm will be used 519 520 Parallel file system coherency ......... OK 521 522 Fock matrix recomputed 523 1-e file size = 36 524 1-e file name = ./lih_rhf_sto-3g_fci_1.000.f1 525 Cpu & wall time / sec 0.0 0.0 526 4-electron integrals stored in orbital form 527 528 v2 file size = 231 529 4-index algorithm nr. 13 is used 530 imaxsize = 30 531 imaxsize ichop = 0 532 begin_one_electron_integrals 533 1 1 -4.9213604543 534 2 1 0.1479263680 535 3 1 0.1707603756 536 6 1 0.0707542556 537 1 2 0.1479263680 538 2 2 -1.7459768735 539 3 2 0.0485701936 540 6 2 -0.3264845681 541 1 3 0.1707603756 542 2 3 0.0485701936 543 3 3 -1.1757052223 544 6 3 0.0352571420 545 4 4 -1.1981645562 546 5 5 -1.1981645562 547 1 6 0.0707542556 548 2 6 -0.3264845681 549 3 6 0.0352571420 550 6 6 -0.9438209908 551 end_one_electron_integrals 552 begin_two_electron_integrals 553 1 1 1 1 1.6454044261 554 2 1 1 1 -0.1627842995 555 2 1 2 1 0.0316932956 556 3 1 1 1 -0.1258893832 557 3 1 2 1 0.0136581262 558 3 1 3 1 0.0194591055 559 3 1 2 2 -0.0257063095 560 4 1 4 1 0.0098908246 561 5 1 5 1 0.0098908246 562 6 1 1 1 -0.0690542655 563 6 1 2 1 0.0109874534 564 6 1 3 1 0.0091852654 565 6 1 6 1 0.0070977437 566 6 1 2 2 0.0054238898 567 6 1 3 2 -0.0041128628 568 6 1 3 3 -0.0003219668 569 6 1 4 4 -0.0032746104 570 6 1 5 5 -0.0032746104 571 2 2 1 1 0.4683749609 572 2 2 2 1 0.0148579314 573 2 2 2 2 0.5242631305 574 3 2 1 1 0.0019498941 575 3 2 2 1 -0.0065416267 576 3 2 3 1 0.0006203221 577 3 2 2 2 -0.0388118557 578 3 2 3 2 0.0094659305 579 4 2 4 1 0.0083115501 580 4 2 4 2 0.0271821162 581 5 2 5 1 0.0083115501 582 5 2 5 2 0.0271821162 583 6 2 1 1 0.0887683347 584 6 2 2 1 0.0125477698 585 6 2 3 1 -0.0129615651 586 6 2 6 1 0.0084114647 587 6 2 2 2 0.1599353521 588 6 2 3 2 -0.0289484020 589 6 2 6 2 0.1224156318 590 6 2 3 3 0.0153859327 591 6 2 4 4 0.0229433719 592 6 2 5 5 0.0229433719 593 3 3 1 1 0.3940924392 594 3 3 2 1 -0.0163023140 595 3 3 3 1 0.0032578753 596 3 3 2 2 0.2466469018 597 3 3 3 2 -0.0013893965 598 3 3 3 3 0.3390040087 599 4 3 4 1 0.0102495592 600 4 3 4 2 0.0195581587 601 4 3 4 3 0.0423623665 602 5 3 5 1 0.0102495592 603 5 3 5 2 0.0195581587 604 5 3 5 3 0.0423623665 605 6 3 1 1 0.0210681814 606 6 3 2 1 -0.0109710554 607 6 3 3 1 0.0051677826 608 6 3 6 1 -0.0015867990 609 6 3 2 2 -0.0485783207 610 6 3 3 2 0.0048367904 611 6 3 6 2 -0.0289879253 612 6 3 3 3 0.0363330991 613 6 3 6 3 0.0269321385 614 6 3 4 4 -0.0004067314 615 6 3 5 5 -0.0004067314 616 4 4 1 1 0.3960890288 617 4 4 2 1 -0.0060042077 618 4 4 3 1 -0.0043819417 619 4 4 2 2 0.3004990815 620 4 4 3 2 0.0008151057 621 4 4 3 3 0.2827504937 622 4 4 4 4 0.3129455112 623 5 4 5 4 0.0168691395 624 6 4 4 1 -0.0036338752 625 6 4 4 2 -0.0161266056 626 6 4 4 3 -0.0121995314 627 6 4 6 4 0.0153319447 628 5 5 1 1 0.3960890288 629 5 5 2 1 -0.0060042077 630 5 5 3 1 -0.0043819417 631 5 5 2 2 0.3004990815 632 5 5 3 2 0.0008151057 633 5 5 3 3 0.2827504937 634 5 5 4 4 0.2792072321 635 5 5 5 5 0.3129455112 636 6 5 5 1 -0.0036338752 637 6 5 5 2 -0.0161266056 638 6 5 5 3 -0.0121995314 639 6 5 6 5 0.0153319447 640 6 6 1 1 0.3837758655 641 6 6 2 1 0.0148641621 642 6 6 3 1 -0.0161231016 643 6 6 6 1 0.0100766058 644 6 6 2 2 0.4593909294 645 6 6 3 2 -0.0361319798 646 6 6 6 2 0.1557201111 647 6 6 3 3 0.2442613678 648 6 6 6 3 -0.0398634019 649 6 6 4 4 0.2724727432 650 6 6 5 5 0.2724727432 651 6 6 6 6 0.4397587526 652 end_two_electron_integrals 653 enrep_tce = 1.58753174699910 654 EHF(A) = -7.76736210 655 EHF(total) = -7.76736210 656 Shift (HFtot-HFA) = -0.00000000 657 Cpu & wall time / sec 0.0 0.0 658 T1-number-of-tasks 8 659 660 t1 file size = 8 661 t1 file name = ./lih_rhf_sto-3g_fci_1.000.t1 662 t1 file handle = -998 663 T2-number-of-boxes 94 664 665 t2 file size = 94 666 t2 file name = ./lih_rhf_sto-3g_fci_1.000.t2 667 t2 file handle = -996 668 669 CCSD iterations 670 ----------------------------------------------------------------- 671 Iter Residuum Correlation Cpu Wall V2*C2 672 ----------------------------------------------------------------- 673 1 0.0458731215530 -0.0114360988992 0.0 0.0 0.0 674 2 0.0158973907850 -0.0150734684796 0.0 0.0 0.0 675 3 0.0062584383076 -0.0162893504238 0.0 0.0 0.0 676 4 0.0030914055166 -0.0167237699463 0.0 0.0 0.0 677 5 0.0018832296324 -0.0168965249277 0.0 0.0 0.0 678 MICROCYCLE DIIS UPDATE: 5 5 679 6 0.0001449454359 -0.0170880091032 0.0 0.0 0.0 680 7 0.0000505356513 -0.0170893108525 0.0 0.0 0.0 681 8 0.0000300436944 -0.0170903332958 0.0 0.0 0.0 682 9 0.0000211353389 -0.0170909920939 0.0 0.0 0.0 683 10 0.0000153438173 -0.0170914596067 0.0 0.0 0.0 684 MICROCYCLE DIIS UPDATE: 10 5 685 11 0.0000009573362 -0.0170925941665 0.0 0.0 0.0 686 ----------------------------------------------------------------- 687 Iterations converged 688 CCSD correlation energy / hartree = -0.017092594166529 689 CCSD total energy / hartree = -7.784454693696404 690 691 Singles contributions 692 693 Doubles contributions 694 Ground state specification: 695 exp(T)|Ref>~(1+T)|Ref> 696 ------- a(p)+/a(q) strings ---------- 697 698 singles norm 699 700 doubles norm 701 702 Reference string 703 1.00000000000000 :(1a)+ (2a)+ (1b)+ (2b)+ |0> 704 705 Singles strings 706 707 Doubles strings 708 ------------------------------------- 709 710 Ground-state symmetry is a 711 712 ========================================= 713 Excited-state calculation ( a symmetry) 714 ========================================= 715 Dim. of EOMCC iter. space 500 716 717 x1 file size = 8 718 719 x2 file size = 94 720 721 EOMCCSD SOLVER TYPE 1 722 723 No. of initial right vectors 5 724 725 EOM-CCSD right-hand side iterations 726 -------------------------------------------------------------- 727 Residuum Omega / hartree Omega / eV Cpu Wall 728 -------------------------------------------------------------- 729 730 Iteration 1 using 5 trial vectors 731 0.2412403786701 0.1846566551459 5.02477 732 0.2447643923878 0.2471559276434 6.72546 733 0.2447643923878 0.2471559276434 6.72546 734 0.0681015551534 0.7311659477417 19.89605 735 0.3021827626836 2.0942399308325 56.98719 0.3 0.3 736 737 Iteration 2 using 10 trial vectors 738 0.0633495636071 0.1410544344738 3.83829 739 0.0555326721819 0.1991140632745 5.41817 740 0.0555326721819 0.1991140632745 5.41817 741 0.4533152283890 0.6551750574722 17.82823 742 0.2383557887431 0.7478786819641 20.35082 0.3 0.3 743 744 Iteration 3 using 15 trial vectors 745 0.0072629572089 0.1399626768631 3.80858 746 0.0071879460979 0.1985560610866 5.40299 747 0.0071879460979 0.1985560610866 5.40299 748 0.0838481359106 0.5755652034994 15.66193 749 0.0296098510112 0.7174255026539 19.52215 0.3 0.4 750 751 Iteration 4 using 20 trial vectors 752 0.0008298870981 0.1399596584319 3.80850 753 0.0004734895958 0.1985478238885 5.40276 754 0.0004734895958 0.1985478238885 5.40276 755 0.0090306578338 0.5733503494897 15.60166 756 0.0013620453769 0.7171601059530 19.51493 0.4 0.4 757 758 Iteration 5 using 25 trial vectors 759 0.0000691887534 0.1399608397699 3.80853 760 0.0000537817713 0.1985439665694 5.40266 761 0.0000444429542 0.1985439665694 5.40266 762 0.0006484668611 0.5733204560132 15.60085 763 0.0000816660724 0.7171617334997 19.51497 0.4 0.4 764 765 Iteration 6 using 29 trial vectors 766 0.0000000000000 0.1399608655942 3.80853 767 0.0000174740043 0.1985435503468 5.40265 768 0.0000174740043 0.1985435503468 5.40265 769 0.0000000000000 0.5733200915224 15.60084 770 0.2994958133095 0.7105191991697 19.33422 0.3 0.4 771 772 Iteration 7 using 32 trial vectors 773 0.0000000000000 0.1399608655942 3.80853 774 0.0000005209519 0.1985435267079 5.40265 775 0.0000013920965 0.1985435304847 5.40265 776 0.0000000000000 0.5733200915224 15.60084 777 0.0099662842899 0.6773757262321 18.43234 0.3 0.3 778 779 Iteration 8 using 34 trial vectors 780 0.0000000000000 0.1399608655942 3.80853 781 0.0000002622828 0.1985435287048 5.40265 782 0.0000000219693 0.1985435287192 5.40265 783 0.0000000000000 0.5733200915224 15.60084 784 0.0000241473319 0.6773779577794 18.43240 0.2 0.2 785 786 Iteration 9 using 35 trial vectors 787 0.0000000000000 0.1399608655942 3.80853 788 0.0000000219693 0.1985435287192 5.40265 789 0.0000000000002 0.1985435287956 5.40265 790 0.0000000000000 0.5733200915224 15.60084 791 0.0000000000001 0.6773779897314 18.43240 0.1 0.2 792 -------------------------------------------------------------- 793 Iterations converged 794 ------------------ 795 796 Excited state root 1 797 Excitation energy / hartree = 0.139960865594237 798 / eV = 3.808530552183638 799 largest EOMCCSD amplitudes: R1 and R2 800 801 Singles contributions 802 3a (alpha) --- 2a (alpha) 0.9206086370 803 804 Doubles contributions 805 3a (alpha) 3a (beta ) --- 2a (alpha) 2a (beta ) -0.2499184540 806 3a (alpha) 6a (beta ) --- 2a (alpha) 2a (beta ) 0.2045027743 807 6a (alpha) 3a (beta ) --- 2a (alpha) 2a (beta ) 0.2045027743 808 Excited state specification: 809 Rexp(T)|Ref>~(R_1+R_2)|Ref> 810 ------- a(p)+/a(q) strings ---------- 811 812 singles norm 813 814 doubles norm 815 816 Singles strings 817 0.678471079511923 :(3a)+ (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 818 0.678471079511923 :(3b)+ (2b) (1a)+ (2a)+ (1b)+ (2b)+ |0> 819 820 Doubles strings 821 -0.184185153668287 :(3a)+ (3b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 822 0.150714660368596 :(3a)+ (6b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 823 0.150714660368596 :(6a)+ (3b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 824 ------------------------------------- 825 ------------------ 826 827 Excited state root 2 828 Excitation energy / hartree = 0.198543528719229 829 / eV = 5.402646603070676 830 largest EOMCCSD amplitudes: R1 and R2 831 832 Singles contributions 833 4a (alpha) --- 2a (alpha) -0.7242250084 834 5a (alpha) --- 2a (alpha) -0.5654856116 835 836 Doubles contributions 837 3a (alpha) 4a (beta ) --- 2a (alpha) 2a (beta ) 0.1317229154 838 3a (alpha) 5a (beta ) --- 2a (alpha) 2a (beta ) 0.1028512030 839 4a (alpha) 3a (beta ) --- 2a (alpha) 2a (beta ) 0.1317229154 840 4a (alpha) 6a (beta ) --- 2a (alpha) 2a (beta ) -0.1758740029 841 5a (alpha) 3a (beta ) --- 2a (alpha) 2a (beta ) 0.1028512030 842 5a (alpha) 6a (beta ) --- 2a (alpha) 2a (beta ) -0.1373250260 843 6a (alpha) 4a (beta ) --- 2a (alpha) 2a (beta ) -0.1758740029 844 6a (alpha) 5a (beta ) --- 2a (alpha) 2a (beta ) -0.1373250260 845 Excited state specification: 846 Rexp(T)|Ref>~(R_1+R_2)|Ref> 847 ------- a(p)+/a(q) strings ---------- 848 849 singles norm 850 851 doubles norm 852 853 Singles strings 854 -0.533327828395665 :(4a)+ (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 855 -0.533327828395665 :(4b)+ (2b) (1a)+ (2a)+ (1b)+ (2b)+ |0> 856 -0.416430266472696 :(5a)+ (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 857 -0.416430266472696 :(5b)+ (2b) (1a)+ (2a)+ (1b)+ (2b)+ |0> 858 859 Doubles strings 860 9.700230674082652E-002 :(3a)+ (4b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 861 7.574083761213773E-002 :(3a)+ (5b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 862 9.700230674082655E-002 :(4a)+ (3b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 863 -0.129515687745671 :(4a)+ (6b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 864 7.574083761213773E-002 :(5a)+ (3b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 865 -0.101127766991959 :(5a)+ (6b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 866 -0.129515687745671 :(6a)+ (4b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 867 -0.101127766991959 :(6a)+ (5b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 868 ------------------------------------- 869 ------------------ 870 871 Excited state root 3 872 Excitation energy / hartree = 0.198543528795553 873 / eV = 5.402646605147541 874 largest EOMCCSD amplitudes: R1 and R2 875 876 Singles contributions 877 4a (alpha) --- 2a (alpha) 0.5654872537 878 5a (alpha) --- 2a (alpha) -0.7242237260 879 880 Doubles contributions 881 3a (alpha) 4a (beta ) --- 2a (alpha) 2a (beta ) -0.1028515019 882 3a (alpha) 5a (beta ) --- 2a (alpha) 2a (beta ) 0.1317226825 883 4a (alpha) 3a (beta ) --- 2a (alpha) 2a (beta ) -0.1028515019 884 4a (alpha) 6a (beta ) --- 2a (alpha) 2a (beta ) 0.1373254248 885 5a (alpha) 3a (beta ) --- 2a (alpha) 2a (beta ) 0.1317226825 886 5a (alpha) 6a (beta ) --- 2a (alpha) 2a (beta ) -0.1758736915 887 6a (alpha) 4a (beta ) --- 2a (alpha) 2a (beta ) 0.1373254248 888 6a (alpha) 5a (beta ) --- 2a (alpha) 2a (beta ) -0.1758736915 889 Excited state specification: 890 Rexp(T)|Ref>~(R_1+R_2)|Ref> 891 ------- a(p)+/a(q) strings ---------- 892 893 singles norm 894 895 doubles norm 896 897 Singles strings 898 0.416431475758427 :(4a)+ (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 899 0.416431475758427 :(4b)+ (2b) (1a)+ (2a)+ (1b)+ (2b)+ |0> 900 -0.533326884099293 :(5a)+ (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 901 -0.533326884099293 :(5b)+ (2b) (1a)+ (2a)+ (1b)+ (2b)+ |0> 902 903 Doubles strings 904 -7.574105773730069E-002 :(3a)+ (4b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 905 9.700213522009100E-002 :(3a)+ (5b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 906 -7.574105773730137E-002 :(4a)+ (3b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 907 0.101128060670198 :(4a)+ (6b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 908 9.700213522009105E-002 :(5a)+ (3b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 909 -0.129515458441303 :(5a)+ (6b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 910 0.101128060670198 :(6a)+ (4b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 911 -0.129515458441303 :(6a)+ (5b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 912 ------------------------------------- 913 ------------------ 914 915 Excited state root 4 916 Excitation energy / hartree = 0.573320091522395 917 / eV = 15.600840102504154 918 largest EOMCCSD amplitudes: R1 and R2 919 920 Singles contributions 921 3a (alpha) --- 2a (alpha) -0.1092096476 922 6a (alpha) --- 2a (alpha) 0.1456641943 923 924 Doubles contributions 925 3a (alpha) 3a (beta ) --- 2a (alpha) 2a (beta ) -0.6652143876 926 3a (alpha) 6a (beta ) --- 2a (alpha) 2a (beta ) 0.2454485878 927 4a (alpha) 4a (beta ) --- 2a (alpha) 2a (beta ) 0.4484911694 928 5a (alpha) 5a (beta ) --- 2a (alpha) 2a (beta ) 0.4484911694 929 6a (alpha) 3a (beta ) --- 2a (alpha) 2a (beta ) 0.2454485878 930 Excited state specification: 931 Rexp(T)|Ref>~(R_1+R_2)|Ref> 932 ------- a(p)+/a(q) strings ---------- 933 934 singles norm 935 936 doubles norm 937 938 Singles strings 939 -0.107525104094951 :(3a)+ (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 940 -0.107525104094951 :(3b)+ (2b) (1a)+ (2a)+ (1b)+ (2b)+ |0> 941 0.143417344541298 :(6a)+ (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 942 0.143417344541298 :(6b)+ (2b) (1a)+ (2a)+ (1b)+ (2b)+ |0> 943 944 Doubles strings 945 -0.654953548760674 :(3a)+ (3b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 946 0.241662577723919 :(3a)+ (6b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 947 0.441573255853231 :(4a)+ (4b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 948 0.441573255853232 :(5a)+ (5b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 949 0.241662577723919 :(6a)+ (3b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 950 ------------------------------------- 951 ------------------ 952 953 Excited state root 5 954 Excitation energy / hartree = 0.677377989731427 955 / eV = 18.432400788003584 956 largest EOMCCSD amplitudes: R1 and R2 957 958 Singles contributions 959 5a (alpha) --- 2a (alpha) -0.1022870786 960 961 Doubles contributions 962 3a (alpha) 4a (beta ) --- 2a (alpha) 2a (beta ) 0.4266750385 963 3a (alpha) 5a (beta ) --- 2a (alpha) 2a (beta ) -0.5464550262 964 4a (alpha) 3a (beta ) --- 2a (alpha) 2a (beta ) 0.4266750385 965 5a (alpha) 3a (beta ) --- 2a (alpha) 2a (beta ) -0.5464550262 966 Excited state specification: 967 Rexp(T)|Ref>~(R_1+R_2)|Ref> 968 ------- a(p)+/a(q) strings ---------- 969 970 singles norm 971 972 doubles norm 973 974 Singles strings 975 -0.103206898227589 :(5a)+ (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 976 -0.103206898227589 :(5b)+ (2b) (1a)+ (2a)+ (1b)+ (2b)+ |0> 977 978 Doubles strings 979 0.430511926403538 :(3a)+ (4b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 980 -0.551369039194488 :(3a)+ (5b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 981 0.430511926404251 :(4a)+ (3b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 982 -0.551369039194478 :(5a)+ (3b)+ (2b) (2a) (1a)+ (2a)+ (1b)+ (2b)+ |0> 983 ------------------------------------- 984 985 Task times cpu: 2.9s wall: 3.6s 986 987 988 NWChem Input Module 989 ------------------- 990 991 992 993 NWChem Direct MCSCF Module 994 -------------------------- 995 996 997 ----------------------------------- 998 Basis functions: 6 999 Inactive shells: 0 1000 Active shells: 6 1001 Active electrons: 4 1002 Symmetry: a 1003 Multiplicity: 1 1004 Orbital rotations: 0 1005 ----------------------------------- 1006 1007 ----------------------------------- 1008 E2 extrapolation: F 1009 Conjugacy: T 1010 Micro CI relax: T 1011 Canonical orbitals: T 1012 Maximum iterations: 20 1013 Converge threshold: 1.00E-04 1014 Conjugacy resets: 20 1015 Initial levelshift: 0.10 1016 ----------------------------------- 1017 1018 input molecular orbitals = ./lih_rhf_sto-3g_fci_1.000.movecs 1019 output molecular orbtials = ./lih_rhf_sto-3g_fci_1.000.movecs 1020 1021 No. of determinants: 225 1022 1023 1024 Starting Orbital Energies 1025 -2.370899 -0.316657 0.076848 0.157939 0.157939 0.612999 1026 1027 Orbital Symmetry Irreps 1028a a a a a a 1029 1030 1031 1032 %%%%% MacroIteration 1 %%%%% 1033 1034 1035 Number of sigma calls: 10 1036 o<<<<< (aa): 0.00 1037 o<<<<< (bb): 0.00 1038 o<<<<< (ab): 0.00 1039 o<<<<< (total) 0.00 1040 o<<<<< (aa) ff 0.00 1041 o<<<<< (aa) gop 0.00 1042 o<<<<< (aa) dot 0.00 1043 o<<<<< (ab) str 0.00 1044 o<<<<< (ab) gath 0.00 1045 o<<<<< (ab) dotab 0.00 1046 o<<<<< (ab) scat 0.00 1047 o<<<<< (ab) sync 0.00 1048 o<<<<< Density 0.00 1049 o<<<<< Density one 0.00 1050 o<<<<< Density two 0.00 1051 o<<<<< Density ab 0.00 1052 o<<<<< Spin adapt 0.00 1053 o<<<<< Symm adapt 0.00 1054 1055 o<<<<< (ab) max sync: 0.00 1056 1057 >>>| Valence CI: -9.371991991136 1058 >>>| MCSCF energy: -7.784460244137 1059 >>>| Gradient norm: 0.000000000D+00 1060 1061 1062 1063 1064 ============================== 1065 MCSCF Converged 1066 ============================== 1067 1068 1069 1070 Canonical Eigenvalues 1071 1072 1 1073 1 -2.3709 1074 2 -0.3167 1075 3 0.0768 1076 4 0.1579 1077 5 0.1579 1078 6 0.6130 1079 1080